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 3f6c_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLNAIIIDDH PLAIAAIRNL LIKNDIEILA ELTEGGSAVQ RVETLKPDIV DATA SEQUENCE IIDVDIPGVN GIQVLETLRK RQYSGIIIIV SAKXXXFYGK HCADAGANGF DATA SEQUENCE VSKKEGMNNI IAAIEAAKNG YCYFPFSLNR FV 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.600 174.600 0.001 0.000 1.055 0 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 0 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 1 L N 3.447 124.670 121.223 0.000 0.000 2.453 1 L HA 0.466 4.806 4.340 0.000 0.000 0.261 1 L C 0.814 177.688 176.870 0.007 0.000 1.179 1 L CA 0.324 55.166 54.840 0.004 0.000 0.813 1 L CB 0.272 42.332 42.059 0.002 0.000 1.110 1 L HN 0.840 nan 8.230 nan 0.000 0.466 2 N N 0.707 119.415 118.700 0.015 0.000 2.381 2 N HA 0.889 5.629 4.740 0.000 0.000 0.294 2 N C -1.395 174.129 175.510 0.023 0.000 1.216 2 N CA -0.978 52.081 53.050 0.015 0.000 0.803 2 N CB 2.307 40.803 38.487 0.015 0.000 1.372 2 N HN 0.597 nan 8.380 nan 0.000 0.500 3 A N 0.805 123.634 122.820 0.015 0.000 2.539 3 A HA 0.643 4.963 4.320 0.000 0.000 0.296 3 A C -1.149 176.437 177.584 0.004 0.000 1.073 3 A CA -0.763 51.282 52.037 0.014 0.000 0.700 3 A CB 1.332 20.334 19.000 0.004 0.000 1.296 3 A HN 0.670 nan 8.150 nan 0.000 0.405 4 I N 1.660 122.228 120.570 -0.003 0.000 2.433 4 I HA 0.377 4.547 4.170 0.000 0.000 0.292 4 I C -0.825 175.281 176.117 -0.017 0.000 1.001 4 I CA -0.486 60.805 61.300 -0.016 0.000 1.119 4 I CB 1.766 39.746 38.000 -0.033 0.000 1.289 4 I HN 0.499 nan 8.210 nan 0.000 0.438 5 I N 7.113 127.674 120.570 -0.015 0.000 2.315 5 I HA 0.353 4.523 4.170 0.000 0.000 0.291 5 I C -0.338 175.773 176.117 -0.010 0.000 1.006 5 I CA -0.299 60.994 61.300 -0.012 0.000 1.265 5 I CB 1.031 39.026 38.000 -0.008 0.000 1.387 5 I HN 0.343 nan 8.210 nan 0.000 0.475 6 I N 5.973 126.539 120.570 -0.007 0.000 2.464 6 I HA 0.386 4.556 4.170 0.000 0.000 0.277 6 I C -0.984 175.142 176.117 0.015 0.000 1.040 6 I CA -0.158 61.140 61.300 -0.003 0.000 1.153 6 I CB 0.837 38.831 38.000 -0.010 0.000 1.274 6 I HN 0.505 nan 8.210 nan 0.000 0.469 7 D N 4.641 125.053 120.400 0.021 0.000 2.878 7 D HA 0.074 4.714 4.640 0.000 0.000 0.211 7 D C -0.398 175.916 176.300 0.024 0.000 1.271 7 D CA -0.302 53.733 54.000 0.058 0.000 0.845 7 D CB 2.239 43.088 40.800 0.081 0.000 1.679 7 D HN 0.549 nan 8.370 nan 0.000 0.536 8 D N 1.173 121.551 120.400 -0.036 0.000 2.349 8 D HA -0.004 4.636 4.640 0.000 0.000 0.214 8 D C -0.309 175.903 176.300 -0.146 0.000 1.063 8 D CA 0.144 54.074 54.000 -0.118 0.000 0.847 8 D CB -0.268 40.434 40.800 -0.165 0.000 0.933 8 D HN 0.303 nan 8.370 nan 0.000 0.513 9 H N 0.953 120.020 119.070 -0.006 0.000 2.705 9 H HA 0.254 4.811 4.556 0.001 0.000 0.291 9 H C -1.543 173.781 175.328 -0.007 0.000 1.085 9 H CA -1.498 54.547 56.048 -0.005 0.000 1.357 9 H CB 1.519 31.277 29.762 -0.006 0.000 1.419 9 H HN -0.117 nan 8.280 nan 0.000 0.462 10 P HA -0.240 nan 4.420 nan 0.000 0.216 10 P C 1.444 178.772 177.300 0.048 0.000 1.157 10 P CA 0.923 64.052 63.100 0.049 0.000 0.880 10 P CB 0.340 32.059 31.700 0.032 0.000 0.791 11 L N -0.937 120.319 121.223 0.054 0.000 2.027 11 L HA -0.071 4.270 4.340 0.000 0.000 0.206 11 L C 2.334 179.214 176.870 0.017 0.000 1.074 11 L CA 1.970 56.826 54.840 0.027 0.000 0.745 11 L CB -1.469 40.601 42.059 0.019 0.000 0.898 11 L HN -0.131 nan 8.230 nan 0.000 0.433 12 A N -0.642 122.192 122.820 0.023 0.000 1.930 12 A HA -0.159 4.161 4.320 0.000 0.000 0.217 12 A C 2.244 179.834 177.584 0.010 0.000 1.175 12 A CA 1.689 53.726 52.037 -0.001 0.000 0.627 12 A CB -0.787 18.197 19.000 -0.027 0.000 0.815 12 A HN 0.440 nan 8.150 nan 0.000 0.443 13 I N -0.078 120.511 120.570 0.032 0.000 2.151 13 I HA -0.346 3.824 4.170 0.000 0.000 0.243 13 I C 2.974 179.095 176.117 0.007 0.000 1.080 13 I CA 1.334 62.646 61.300 0.020 0.000 1.339 13 I CB -0.352 37.663 38.000 0.024 0.000 1.039 13 I HN 0.361 nan 8.210 nan 0.000 0.409 14 A N 0.505 123.330 122.820 0.007 0.000 1.898 14 A HA -0.122 4.198 4.320 0.000 0.000 0.216 14 A C 2.529 180.110 177.584 -0.005 0.000 1.181 14 A CA 1.796 53.833 52.037 0.001 0.000 0.620 14 A CB -0.856 18.146 19.000 0.003 0.000 0.819 14 A HN 0.441 nan 8.150 nan 0.000 0.442 15 A N -0.111 122.704 122.820 -0.007 0.000 1.898 15 A HA -0.053 4.267 4.320 0.000 0.000 0.216 15 A C 2.117 179.690 177.584 -0.019 0.000 1.181 15 A CA 1.512 53.541 52.037 -0.014 0.000 0.620 15 A CB -0.571 18.418 19.000 -0.018 0.000 0.819 15 A HN 0.489 nan 8.150 nan 0.000 0.442 16 I N -1.068 119.490 120.570 -0.020 0.000 2.252 16 I HA -0.213 3.957 4.170 0.000 0.000 0.245 16 I C 2.695 178.799 176.117 -0.021 0.000 1.102 16 I CA 1.431 62.716 61.300 -0.026 0.000 1.385 16 I CB -0.313 37.671 38.000 -0.027 0.000 1.064 16 I HN 0.374 nan 8.210 nan 0.000 0.414 17 R N 1.264 121.756 120.500 -0.014 0.000 2.083 17 R HA -0.193 4.147 4.340 0.000 0.000 0.237 17 R C 2.013 178.306 176.300 -0.013 0.000 1.137 17 R CA 1.874 57.967 56.100 -0.012 0.000 0.951 17 R CB -0.205 30.090 30.300 -0.007 0.000 0.851 17 R HN 0.358 nan 8.270 nan 0.000 0.434 18 N N 0.991 119.684 118.700 -0.012 0.000 2.244 18 N HA -0.170 4.570 4.740 0.000 0.000 0.183 18 N C 1.713 177.213 175.510 -0.016 0.000 1.016 18 N CA 0.892 53.935 53.050 -0.012 0.000 0.866 18 N CB -0.296 38.184 38.487 -0.011 0.000 0.980 18 N HN 0.217 nan 8.380 nan 0.000 0.430 19 L N 0.998 122.208 121.223 -0.021 0.000 2.056 19 L HA -0.002 4.339 4.340 0.000 0.000 0.207 19 L C 1.988 178.842 176.870 -0.026 0.000 1.078 19 L CA 1.243 56.067 54.840 -0.026 0.000 0.749 19 L CB -0.476 41.563 42.059 -0.034 0.000 0.901 19 L HN 0.060 nan 8.230 nan 0.000 0.433 20 L N -0.862 120.346 121.223 -0.025 0.000 2.017 20 L HA -0.228 4.112 4.340 0.000 0.000 0.208 20 L C 2.553 179.412 176.870 -0.018 0.000 1.073 20 L CA 1.598 56.424 54.840 -0.023 0.000 0.745 20 L CB -0.534 41.513 42.059 -0.020 0.000 0.894 20 L HN 0.276 nan 8.230 nan 0.000 0.432 21 I N -0.065 120.497 120.570 -0.015 0.000 2.226 21 I HA -0.317 3.853 4.170 0.000 0.000 0.245 21 I C 2.673 178.783 176.117 -0.012 0.000 1.100 21 I CA 1.312 62.605 61.300 -0.012 0.000 1.374 21 I CB -0.315 37.679 38.000 -0.010 0.000 1.057 21 I HN 0.252 nan 8.210 nan 0.000 0.413 22 K N 0.884 121.275 120.400 -0.014 0.000 2.209 22 K HA -0.141 4.179 4.320 0.000 0.000 0.204 22 K C 1.017 177.608 176.600 -0.016 0.000 1.048 22 K CA 1.180 57.458 56.287 -0.014 0.000 0.940 22 K CB 0.028 32.518 32.500 -0.015 0.000 0.729 22 K HN 0.354 nan 8.250 nan 0.000 0.451 23 N N 1.489 120.178 118.700 -0.018 0.000 2.273 23 N HA -0.045 4.695 4.740 0.000 0.000 0.231 23 N C -0.818 174.682 175.510 -0.017 0.000 1.134 23 N CA 0.226 53.264 53.050 -0.020 0.000 0.856 23 N CB 0.597 39.068 38.487 -0.027 0.000 1.068 23 N HN 0.170 nan 8.380 nan 0.000 0.510 24 D N 0.827 121.219 120.400 -0.013 0.000 2.772 24 D HA -0.180 4.460 4.640 0.000 0.000 0.233 24 D C -0.832 175.463 176.300 -0.010 0.000 1.143 24 D CA 0.657 54.651 54.000 -0.010 0.000 0.700 24 D CB -1.396 39.399 40.800 -0.009 0.000 1.076 24 D HN 0.392 nan 8.370 nan 0.000 0.430 25 I N 0.913 121.476 120.570 -0.011 0.000 2.406 25 I HA 0.263 4.433 4.170 0.000 0.000 0.290 25 I C 0.801 176.914 176.117 -0.006 0.000 0.999 25 I CA -0.838 60.457 61.300 -0.009 0.000 1.124 25 I CB 1.579 39.571 38.000 -0.012 0.000 1.289 25 I HN -0.082 nan 8.210 nan 0.000 0.441 26 E N 6.021 126.219 120.200 -0.003 0.000 2.313 26 E HA 0.455 4.805 4.350 0.000 0.000 0.272 26 E C -0.804 175.796 176.600 -0.001 0.000 1.038 26 E CA -0.577 55.822 56.400 -0.002 0.000 0.863 26 E CB 1.987 31.688 29.700 0.000 0.000 1.060 26 E HN 0.424 nan 8.360 nan 0.000 0.402 27 I N 3.630 124.198 120.570 -0.002 0.000 2.312 27 I HA 0.052 4.222 4.170 0.000 0.000 0.290 27 I C 1.019 177.135 176.117 -0.001 0.000 1.008 27 I CA -0.106 61.192 61.300 -0.003 0.000 1.226 27 I CB 0.832 38.829 38.000 -0.005 0.000 1.371 27 I HN 0.464 nan 8.210 nan 0.000 0.468 28 L N 5.929 127.152 121.223 -0.000 0.000 2.209 28 L HA 0.334 4.674 4.340 0.000 0.000 0.207 28 L C 0.850 177.718 176.870 -0.004 0.000 1.094 28 L CA 0.352 55.192 54.840 0.000 0.000 0.790 28 L CB -0.100 41.961 42.059 0.003 0.000 0.932 28 L HN 0.743 nan 8.230 nan 0.000 0.447 29 A N -0.227 122.589 122.820 -0.006 0.000 2.599 29 A HA 0.570 4.890 4.320 0.000 0.000 0.294 29 A C -1.346 176.232 177.584 -0.011 0.000 1.055 29 A CA -0.611 51.421 52.037 -0.009 0.000 0.683 29 A CB 1.122 20.114 19.000 -0.012 0.000 1.278 29 A HN 0.072 nan 8.150 nan 0.000 0.412 30 E N 1.217 121.411 120.200 -0.010 0.000 2.199 30 E HA 0.612 4.962 4.350 0.000 0.000 0.265 30 E C -1.290 175.303 176.600 -0.011 0.000 0.882 30 E CA -0.488 55.907 56.400 -0.009 0.000 0.759 30 E CB 2.122 31.818 29.700 -0.006 0.000 1.148 30 E HN 0.540 nan 8.360 nan 0.000 0.412 31 L N 1.610 122.826 121.223 -0.012 0.000 2.342 31 L HA 0.467 4.807 4.340 0.000 0.000 0.271 31 L C 0.876 177.738 176.870 -0.013 0.000 1.008 31 L CA -0.647 54.184 54.840 -0.014 0.000 0.818 31 L CB 1.896 43.944 42.059 -0.018 0.000 1.296 31 L HN 0.656 nan 8.230 nan 0.000 0.427 32 T N -2.589 111.955 114.554 -0.017 0.000 3.132 32 T HA 0.359 4.709 4.350 0.000 0.000 0.274 32 T C -0.135 174.548 174.700 -0.028 0.000 1.011 32 T CA -0.339 61.746 62.100 -0.024 0.000 0.899 32 T CB -0.019 68.832 68.868 -0.028 0.000 1.089 32 T HN 0.654 nan 8.240 nan 0.000 0.543 33 E N -0.844 119.345 120.200 -0.019 0.000 2.423 33 E HA 0.621 4.971 4.350 0.000 0.000 0.280 33 E C 0.612 177.206 176.600 -0.010 0.000 1.030 33 E CA -0.846 55.545 56.400 -0.016 0.000 0.812 33 E CB 0.388 30.078 29.700 -0.016 0.000 1.313 33 E HN -0.042 nan 8.360 nan 0.000 0.456 34 G N -0.045 108.752 108.800 -0.004 0.000 2.838 34 G HA2 0.139 4.100 3.960 0.000 0.000 0.210 34 G HA3 0.139 4.100 3.960 0.000 0.000 0.210 34 G C 1.028 175.925 174.900 -0.004 0.000 1.153 34 G CA 0.179 45.278 45.100 -0.001 0.000 0.778 34 G HN 0.593 nan 8.290 nan 0.000 0.539 35 G N 0.697 109.494 108.800 -0.005 0.000 2.442 35 G HA2 -0.125 3.835 3.960 0.000 0.000 0.219 35 G HA3 -0.125 3.835 3.960 0.000 0.000 0.219 35 G C 1.655 176.550 174.900 -0.008 0.000 1.141 35 G CA 1.314 46.411 45.100 -0.004 0.000 0.763 35 G HN 0.390 nan 8.290 nan 0.000 0.554 36 S N -0.014 115.679 115.700 -0.012 0.000 2.554 36 S HA 0.485 4.956 4.470 0.000 0.000 0.226 36 S C 2.246 176.831 174.600 -0.024 0.000 0.980 36 S CA 0.363 58.554 58.200 -0.015 0.000 0.939 36 S CB 0.464 63.656 63.200 -0.014 0.000 0.832 36 S HN 0.557 nan 8.310 nan 0.000 0.486 37 A N 1.312 124.115 122.820 -0.028 0.000 1.858 37 A HA -0.056 4.264 4.320 0.000 0.000 0.216 37 A C 2.136 179.682 177.584 -0.063 0.000 1.190 37 A CA 1.663 53.673 52.037 -0.044 0.000 0.617 37 A CB -0.945 18.031 19.000 -0.041 0.000 0.827 37 A HN 0.346 nan 8.150 nan 0.000 0.443 38 V N -0.137 119.745 119.914 -0.053 0.000 2.332 38 V HA -0.289 3.831 4.120 0.000 0.000 0.248 38 V C 2.769 178.833 176.094 -0.051 0.000 1.055 38 V CA 2.424 64.688 62.300 -0.061 0.000 1.038 38 V CB -0.796 31.007 31.823 -0.034 0.000 0.651 38 V HN 0.691 nan 8.190 nan 0.000 0.450 39 Q N 0.045 119.826 119.800 -0.032 0.000 2.084 39 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 39 Q C 2.331 178.314 176.000 -0.028 0.000 0.978 39 Q CA 1.642 57.431 55.803 -0.023 0.000 0.844 39 Q CB -0.226 28.503 28.738 -0.014 0.000 0.898 39 Q HN 0.394 nan 8.270 nan 0.000 0.426 40 R N -0.613 119.866 120.500 -0.036 0.000 2.075 40 R HA -0.023 4.317 4.340 0.000 0.000 0.232 40 R C 2.293 178.564 176.300 -0.048 0.000 1.126 40 R CA 1.214 57.293 56.100 -0.035 0.000 0.963 40 R CB -1.139 29.140 30.300 -0.035 0.000 0.858 40 R HN 0.238 nan 8.270 nan 0.000 0.435 41 V N 1.512 121.373 119.914 -0.088 0.000 2.343 41 V HA -0.208 3.912 4.120 0.000 0.000 0.247 41 V C 2.139 178.190 176.094 -0.071 0.000 1.051 41 V CA 1.752 63.969 62.300 -0.138 0.000 1.036 41 V CB -0.412 31.223 31.823 -0.314 0.000 0.654 41 V HN 0.363 nan 8.190 nan 0.000 0.451 42 E N -0.420 119.753 120.200 -0.045 0.000 2.152 42 E HA -0.142 4.208 4.350 0.000 0.000 0.192 42 E C 2.268 178.879 176.600 0.018 0.000 0.983 42 E CA 1.583 57.987 56.400 0.008 0.000 0.818 42 E CB -0.123 29.581 29.700 0.008 0.000 0.758 42 E HN 0.591 nan 8.360 nan 0.000 0.467 43 T N 0.961 115.518 114.554 0.004 0.000 2.809 43 T HA 0.005 4.355 4.350 0.000 0.000 0.260 43 T C 1.851 176.559 174.700 0.013 0.000 1.039 43 T CA 0.614 62.719 62.100 0.008 0.000 1.141 43 T CB 0.019 68.887 68.868 0.001 0.000 0.869 43 T HN 0.064 nan 8.240 nan 0.000 0.437 44 L N 0.254 121.482 121.223 0.008 0.000 2.418 44 L HA 0.206 4.546 4.340 0.000 0.000 0.218 44 L C 0.471 177.360 176.870 0.032 0.000 1.125 44 L CA 0.275 55.123 54.840 0.013 0.000 0.835 44 L CB -0.322 41.738 42.059 0.002 0.000 0.953 44 L HN 0.214 nan 8.230 nan 0.000 0.454 45 K N -0.039 120.392 120.400 0.052 0.000 3.419 45 K HA -0.151 4.169 4.320 0.000 0.000 0.272 45 K C -2.247 174.420 176.600 0.111 0.000 0.973 45 K CA -0.185 56.163 56.287 0.101 0.000 0.749 45 K CB -1.529 31.016 32.500 0.075 0.000 1.403 45 K HN 0.272 nan 8.250 nan 0.000 0.456 46 P HA 0.025 nan 4.420 nan 0.000 0.274 46 P C 0.053 177.461 177.300 0.181 0.000 1.231 46 P CA -0.100 63.066 63.100 0.109 0.000 0.790 46 P CB 0.690 32.431 31.700 0.068 0.000 0.951 47 D N 0.719 121.185 120.400 0.110 0.000 2.234 47 D HA 0.058 4.698 4.640 0.000 0.000 0.205 47 D C 0.726 177.102 176.300 0.127 0.000 0.962 47 D CA 1.332 55.385 54.000 0.088 0.000 0.855 47 D CB 0.330 41.152 40.800 0.036 0.000 0.951 47 D HN 0.381 nan 8.370 nan 0.000 0.500 48 I N 0.744 121.388 120.570 0.122 0.000 2.533 48 I HA 0.212 4.383 4.170 0.000 0.000 0.290 48 I C -0.879 175.288 176.117 0.083 0.000 1.056 48 I CA -0.787 60.572 61.300 0.098 0.000 1.057 48 I CB 3.053 41.075 38.000 0.037 0.000 1.240 48 I HN -0.405 nan 8.210 nan 0.000 0.423 49 V N 6.324 126.284 119.914 0.077 0.000 2.531 49 V HA 0.447 4.568 4.120 0.000 0.000 0.301 49 V C -0.299 175.798 176.094 0.005 0.000 1.034 49 V CA -0.602 61.702 62.300 0.007 0.000 0.865 49 V CB 2.070 33.855 31.823 -0.064 0.000 0.995 49 V HN 0.388 nan 8.190 nan 0.000 0.424 50 I N 6.046 126.609 120.570 -0.012 0.000 2.321 50 I HA 0.493 4.664 4.170 0.000 0.000 0.291 50 I C -0.164 175.943 176.117 -0.015 0.000 0.998 50 I CA -0.428 60.859 61.300 -0.021 0.000 1.227 50 I CB 1.240 39.222 38.000 -0.029 0.000 1.368 50 I HN 0.463 nan 8.210 nan 0.000 0.466 51 I N 4.763 125.327 120.570 -0.009 0.000 2.410 51 I HA 0.226 4.396 4.170 0.000 0.000 0.286 51 I C -0.148 175.979 176.117 0.017 0.000 1.009 51 I CA -0.728 60.579 61.300 0.010 0.000 1.111 51 I CB 2.082 40.098 38.000 0.026 0.000 1.262 51 I HN 0.468 nan 8.210 nan 0.000 0.443 52 D N 4.455 124.876 120.400 0.034 0.000 2.350 52 D HA 0.140 4.781 4.640 0.000 0.000 0.249 52 D C 1.260 177.618 176.300 0.095 0.000 1.119 52 D CA -0.456 53.577 54.000 0.056 0.000 0.886 52 D CB 1.704 42.575 40.800 0.118 0.000 1.195 52 D HN 0.409 nan 8.370 nan 0.000 0.437 53 V N 0.716 120.700 119.914 0.117 0.000 2.720 53 V HA -0.065 4.055 4.120 0.000 0.000 0.256 53 V C 0.589 176.770 176.094 0.146 0.000 1.082 53 V CA 1.321 63.730 62.300 0.181 0.000 1.101 53 V CB -0.318 31.667 31.823 0.270 0.000 0.693 53 V HN 0.518 nan 8.190 nan 0.000 0.479 54 D N 1.311 121.796 120.400 0.141 0.000 2.463 54 D HA 0.305 4.945 4.640 0.000 0.000 0.224 54 D C 0.825 177.166 176.300 0.069 0.000 1.174 54 D CA -0.149 53.922 54.000 0.118 0.000 0.829 54 D CB 0.052 40.952 40.800 0.167 0.000 0.993 54 D HN 0.714 nan 8.370 nan 0.000 0.497 55 I N -0.596 120.011 120.570 0.063 0.000 2.775 55 I HA 0.144 4.314 4.170 0.000 0.000 0.290 55 I C -2.175 173.946 176.117 0.007 0.000 1.203 55 I CA -1.256 60.055 61.300 0.018 0.000 1.433 55 I CB -0.066 37.948 38.000 0.024 0.000 1.354 55 I HN -0.290 nan 8.210 nan 0.000 0.579 56 P HA 0.355 nan 4.420 nan 0.000 0.274 56 P C 0.555 177.853 177.300 -0.003 0.000 1.256 56 P CA 0.597 63.690 63.100 -0.012 0.000 0.795 56 P CB 0.661 32.345 31.700 -0.027 0.000 1.038 57 G N -0.864 107.937 108.800 0.001 0.000 2.498 57 G HA2 -0.208 3.752 3.960 0.000 0.000 0.245 57 G HA3 -0.208 3.752 3.960 0.000 0.000 0.245 57 G C -0.647 174.261 174.900 0.012 0.000 1.204 57 G CA -0.236 44.866 45.100 0.004 0.000 0.933 57 G HN 0.533 nan 8.290 nan 0.000 0.574 58 V N 2.352 122.274 119.914 0.013 0.000 2.584 58 V HA 0.245 4.365 4.120 0.000 0.000 0.303 58 V C 1.214 177.326 176.094 0.031 0.000 1.035 58 V CA 0.865 63.178 62.300 0.021 0.000 1.172 58 V CB -0.051 31.782 31.823 0.016 0.000 0.896 58 V HN 1.161 nan 8.190 nan 0.000 0.486 59 N N 4.217 122.944 118.700 0.045 0.000 2.415 59 N HA 0.241 4.981 4.740 0.000 0.000 0.248 59 N C 1.311 176.867 175.510 0.076 0.000 1.271 59 N CA 0.235 53.323 53.050 0.063 0.000 0.913 59 N CB 0.920 39.453 38.487 0.078 0.000 1.129 59 N HN 0.525 nan 8.380 nan 0.000 0.444 60 G N 0.775 109.632 108.800 0.095 0.000 2.446 60 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 60 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 60 G C 1.130 176.100 174.900 0.116 0.000 1.168 60 G CA 0.833 45.995 45.100 0.102 0.000 0.771 60 G HN 0.595 nan 8.290 nan 0.000 0.551 61 I N 0.773 121.442 120.570 0.164 0.000 2.439 61 I HA -0.079 4.091 4.170 0.000 0.000 0.251 61 I C 2.566 178.747 176.117 0.106 0.000 1.139 61 I CA 0.836 62.231 61.300 0.159 0.000 1.438 61 I CB -1.064 37.093 38.000 0.262 0.000 1.085 61 I HN 0.219 nan 8.210 nan 0.000 0.427 62 Q N 1.163 121.025 119.800 0.102 0.000 2.079 62 Q HA -0.108 4.233 4.340 0.000 0.000 0.200 62 Q C 2.260 178.288 176.000 0.048 0.000 0.974 62 Q CA 1.634 57.480 55.803 0.072 0.000 0.840 62 Q CB -0.366 28.411 28.738 0.066 0.000 0.898 62 Q HN 0.310 nan 8.270 nan 0.000 0.430 63 V N 0.759 120.698 119.914 0.042 0.000 2.287 63 V HA -0.257 3.863 4.120 0.000 0.000 0.248 63 V C 2.292 178.395 176.094 0.014 0.000 1.053 63 V CA 1.683 63.994 62.300 0.018 0.000 1.027 63 V CB -0.913 30.915 31.823 0.008 0.000 0.646 63 V HN 0.485 nan 8.190 nan 0.000 0.447 64 L N 0.614 121.857 121.223 0.033 0.000 2.013 64 L HA -0.239 4.101 4.340 0.000 0.000 0.212 64 L C 2.357 179.249 176.870 0.036 0.000 1.073 64 L CA 2.182 57.045 54.840 0.040 0.000 0.753 64 L CB -0.857 41.233 42.059 0.052 0.000 0.890 64 L HN 0.418 nan 8.230 nan 0.000 0.432 65 E N -1.133 119.084 120.200 0.029 0.000 2.072 65 E HA -0.179 4.172 4.350 0.000 0.000 0.191 65 E C 1.958 178.575 176.600 0.029 0.000 0.985 65 E CA 1.708 58.121 56.400 0.022 0.000 0.801 65 E CB -0.273 29.439 29.700 0.021 0.000 0.750 65 E HN 0.569 nan 8.360 nan 0.000 0.452 66 T N 1.499 116.069 114.554 0.027 0.000 2.821 66 T HA -0.095 4.255 4.350 0.000 0.000 0.267 66 T C 1.935 176.653 174.700 0.030 0.000 1.046 66 T CA 0.712 62.826 62.100 0.024 0.000 1.139 66 T CB -0.135 68.743 68.868 0.016 0.000 0.871 66 T HN 0.073 nan 8.240 nan 0.000 0.454 67 L N 0.370 121.610 121.223 0.027 0.000 2.046 67 L HA -0.091 4.249 4.340 0.000 0.000 0.208 67 L C 2.983 179.926 176.870 0.123 0.000 1.077 67 L CA 1.084 55.953 54.840 0.050 0.000 0.747 67 L CB -0.368 41.686 42.059 -0.009 0.000 0.896 67 L HN 0.065 nan 8.230 nan 0.000 0.432 68 R N 0.370 120.932 120.500 0.103 0.000 2.081 68 R HA -0.180 4.160 4.340 0.000 0.000 0.235 68 R C 2.114 178.450 176.300 0.060 0.000 1.131 68 R CA 1.250 57.404 56.100 0.089 0.000 0.960 68 R CB -0.653 29.684 30.300 0.062 0.000 0.856 68 R HN 0.357 nan 8.270 nan 0.000 0.436 69 K N 1.059 121.487 120.400 0.046 0.000 2.103 69 K HA -0.126 4.194 4.320 0.000 0.000 0.207 69 K C 1.423 178.046 176.600 0.038 0.000 1.048 69 K CA 1.495 57.802 56.287 0.034 0.000 0.930 69 K CB 0.031 32.547 32.500 0.027 0.000 0.716 69 K HN 0.039 nan 8.250 nan 0.000 0.444 70 R N 0.393 120.924 120.500 0.051 0.000 2.363 70 R HA 0.080 4.420 4.340 0.000 0.000 0.236 70 R C -0.207 176.137 176.300 0.074 0.000 0.966 70 R CA 0.095 56.228 56.100 0.054 0.000 1.100 70 R CB 0.439 30.768 30.300 0.049 0.000 1.125 70 R HN 0.238 nan 8.270 nan 0.000 0.514 71 Q N -1.639 118.204 119.800 0.072 0.000 2.489 71 Q HA -0.266 4.074 4.340 0.000 0.000 0.259 71 Q C -0.795 175.248 176.000 0.072 0.000 0.934 71 Q CA 0.884 56.720 55.803 0.055 0.000 1.131 71 Q CB -2.647 26.109 28.738 0.030 0.000 1.472 71 Q HN 0.494 nan 8.270 nan 0.000 0.560 72 Y N 0.812 121.114 120.300 0.004 0.000 2.632 72 Y HA 0.104 4.654 4.550 0.000 0.000 0.329 72 Y C 0.860 176.763 175.900 0.005 0.000 1.174 72 Y CA 1.199 59.302 58.100 0.005 0.000 1.469 72 Y CB 0.608 39.072 38.460 0.007 0.000 1.242 72 Y HN 0.061 nan 8.280 nan 0.000 0.540 73 S N 3.817 119.131 115.700 -0.643 0.000 2.554 73 S HA 0.257 4.727 4.470 0.000 0.000 0.226 73 S C 0.740 175.014 174.600 -0.544 0.000 0.980 73 S CA 0.050 57.989 58.200 -0.436 0.000 0.939 73 S CB 0.111 63.164 63.200 -0.245 0.000 0.832 73 S HN 0.960 nan 8.310 nan 0.000 0.486 74 G N 1.091 109.217 108.800 -1.123 0.000 2.525 74 G HA2 0.616 4.576 3.960 0.000 0.000 0.287 74 G HA3 0.616 4.576 3.960 0.000 0.000 0.287 74 G C -0.353 174.458 174.900 -0.147 0.000 1.350 74 G CA -0.800 43.950 45.100 -0.584 0.000 1.039 74 G HN 0.335 nan 8.290 nan 0.000 0.513 75 I N 0.381 120.970 120.570 0.032 0.000 2.371 75 I HA 0.256 4.426 4.170 0.000 0.000 0.290 75 I C -0.348 175.857 176.117 0.147 0.000 1.028 75 I CA 0.173 61.516 61.300 0.071 0.000 1.345 75 I CB 0.950 38.972 38.000 0.037 0.000 1.407 75 I HN 0.083 nan 8.210 nan 0.000 0.501 76 I N 7.341 127.988 120.570 0.128 0.000 2.418 76 I HA 0.377 4.548 4.170 0.000 0.000 0.287 76 I C -0.632 175.516 176.117 0.052 0.000 1.008 76 I CA -0.606 60.762 61.300 0.113 0.000 1.104 76 I CB 1.712 39.797 38.000 0.141 0.000 1.264 76 I HN 0.300 nan 8.210 nan 0.000 0.438 77 I N 6.865 127.442 120.570 0.011 0.000 2.389 77 I HA 0.388 4.558 4.170 0.000 0.000 0.288 77 I C -0.032 176.062 176.117 -0.038 0.000 0.999 77 I CA -0.659 60.616 61.300 -0.042 0.000 1.129 77 I CB 1.590 39.541 38.000 -0.082 0.000 1.288 77 I HN 0.306 nan 8.210 nan 0.000 0.444 78 I N 7.061 127.614 120.570 -0.027 0.000 2.428 78 I HA 0.353 4.524 4.170 0.000 0.000 0.289 78 I C 0.364 176.320 176.117 -0.269 0.000 1.019 78 I CA -0.533 60.748 61.300 -0.032 0.000 1.351 78 I CB 1.489 39.598 38.000 0.181 0.000 1.412 78 I HN 0.300 nan 8.210 nan 0.000 0.513 79 V N 2.636 122.400 119.914 -0.250 0.000 2.769 79 V HA 0.872 4.992 4.120 0.000 0.000 0.312 79 V C -0.356 175.549 176.094 -0.315 0.000 1.061 79 V CA -0.520 61.566 62.300 -0.356 0.000 0.931 79 V CB 1.929 33.630 31.823 -0.203 0.000 1.010 79 V HN 0.787 nan 8.190 nan 0.000 0.433 80 S N 1.724 117.204 115.700 -0.367 0.000 2.549 80 S HA 0.754 5.224 4.470 0.000 0.000 0.280 80 S C 0.893 175.415 174.600 -0.130 0.000 1.109 80 S CA 0.073 58.173 58.200 -0.166 0.000 0.905 80 S CB 1.931 65.104 63.200 -0.045 0.000 1.081 80 S HN 1.763 nan 8.310 nan 0.000 0.477 81 A N 3.587 126.342 122.820 -0.108 0.000 1.972 81 A HA 0.105 4.425 4.320 0.000 0.000 0.219 81 A C 0.974 178.534 177.584 -0.041 0.000 1.169 81 A CA 1.086 53.047 52.037 -0.128 0.000 0.635 81 A CB -0.333 18.562 19.000 -0.174 0.000 0.810 81 A HN 0.756 nan 8.150 nan 0.000 0.446 87 Y N 2.258 121.851 120.300 -1.180 0.000 2.546 87 Y HA 0.348 4.898 4.550 0.000 0.000 0.287 87 Y C 2.201 177.603 175.900 -0.830 0.000 1.158 87 Y CA 0.619 58.124 58.100 -0.991 0.000 1.307 87 Y CB 0.118 37.925 38.460 -1.088 0.000 1.036 87 Y HN 0.313 nan 8.280 nan 0.000 0.532 88 G N 0.681 108.891 108.800 -0.985 0.000 2.469 88 G HA2 -0.323 3.638 3.960 0.000 0.000 0.219 88 G HA3 -0.323 3.638 3.960 0.000 0.000 0.219 88 G C 1.743 176.425 174.900 -0.364 0.000 1.150 88 G CA 0.839 45.543 45.100 -0.660 0.000 0.763 88 G HN 0.214 nan 8.290 nan 0.000 0.561 89 K N 0.125 120.338 120.400 -0.312 0.000 2.032 89 K HA -0.189 4.131 4.320 0.000 0.000 0.209 89 K C 2.191 178.633 176.600 -0.265 0.000 1.048 89 K CA 1.815 57.940 56.287 -0.270 0.000 0.927 89 K CB -0.441 31.976 32.500 -0.137 0.000 0.712 89 K HN 0.450 nan 8.250 nan 0.000 0.441 90 H N 0.002 118.846 119.070 -0.377 0.000 2.387 90 H HA -0.087 4.470 4.556 0.000 0.000 0.299 90 H C 2.115 177.231 175.328 -0.354 0.000 1.090 90 H CA 2.129 57.958 56.048 -0.366 0.000 1.332 90 H CB -0.315 29.160 29.762 -0.478 0.000 1.386 90 H HN 0.223 nan 8.280 nan 0.000 0.516 91 C N 0.114 119.153 119.300 -0.434 0.000 2.440 91 C HA 0.063 4.524 4.460 0.000 0.000 0.278 91 C C 3.072 178.005 174.990 -0.095 0.000 1.295 91 C CA 0.799 59.699 59.018 -0.196 0.000 1.738 91 C CB -1.243 26.542 27.740 0.075 0.000 1.987 91 C HN 0.775 nan 8.230 nan 0.000 0.492 92 A N 0.947 123.555 122.820 -0.354 0.000 1.902 92 A HA -0.200 4.120 4.320 0.000 0.000 0.217 92 A C 1.735 179.138 177.584 -0.301 0.000 1.181 92 A CA 2.121 53.797 52.037 -0.601 0.000 0.623 92 A CB -0.555 17.710 19.000 -1.224 0.000 0.818 92 A HN 0.532 nan 8.150 nan 0.000 0.443 93 D N -0.061 120.163 120.400 -0.292 0.000 2.219 93 D HA 0.035 4.675 4.640 0.000 0.000 0.205 93 D C 1.841 178.027 176.300 -0.191 0.000 0.970 93 D CA 1.279 55.154 54.000 -0.208 0.000 0.851 93 D CB -0.244 40.448 40.800 -0.180 0.000 0.943 93 D HN 0.448 nan 8.370 nan 0.000 0.488 94 A N -0.362 122.308 122.820 -0.251 0.000 2.251 94 A HA 0.433 4.753 4.320 0.000 0.000 0.209 94 A C 1.644 179.186 177.584 -0.070 0.000 1.187 94 A CA 0.920 52.842 52.037 -0.191 0.000 0.823 94 A CB -0.058 18.774 19.000 -0.279 0.000 0.846 94 A HN 0.224 nan 8.150 nan 0.000 0.486 95 G N -1.902 106.876 108.800 -0.037 0.000 2.131 95 G HA2 0.155 4.115 3.960 0.000 0.000 0.201 95 G HA3 0.155 4.115 3.960 0.000 0.000 0.201 95 G C 0.356 175.315 174.900 0.098 0.000 1.000 95 G CA 0.166 45.282 45.100 0.026 0.000 0.680 95 G HN 1.473 nan 8.290 nan 0.000 0.514 96 A N -0.381 122.534 122.820 0.159 0.000 2.386 96 A HA 0.647 4.967 4.320 0.000 0.000 0.248 96 A C 1.108 178.878 177.584 0.310 0.000 1.082 96 A CA 0.750 52.927 52.037 0.233 0.000 0.789 96 A CB 0.259 19.431 19.000 0.287 0.000 1.025 96 A HN 0.409 nan 8.150 nan 0.000 0.490 97 N N -0.157 118.646 118.700 0.171 0.000 2.446 97 N HA 0.325 5.065 4.740 0.000 0.000 0.179 97 N C 0.489 175.960 175.510 -0.064 0.000 1.054 97 N CA 1.060 54.188 53.050 0.131 0.000 0.905 97 N CB 0.395 38.921 38.487 0.066 0.000 0.973 97 N HN 0.884 nan 8.380 nan 0.000 0.448 98 G N -0.782 107.834 108.800 -0.307 0.000 2.601 98 G HA2 0.485 4.445 3.960 0.000 0.000 0.291 98 G HA3 0.485 4.445 3.960 0.000 0.000 0.291 98 G C -2.145 172.428 174.900 -0.546 0.000 1.456 98 G CA -0.806 43.817 45.100 -0.795 0.000 0.804 98 G HN 0.047 nan 8.290 nan 0.000 0.499 99 F N 1.075 120.626 119.950 -0.665 0.000 2.585 99 F HA 0.680 5.207 4.527 0.000 0.000 0.319 99 F C -1.276 174.489 175.800 -0.057 0.000 1.165 99 F CA -0.677 57.212 58.000 -0.186 0.000 0.949 99 F CB 2.124 41.152 39.000 0.046 0.000 1.218 99 F HN 0.423 nan 8.300 nan 0.000 0.453 100 V N 4.517 124.143 119.914 -0.480 0.000 2.588 100 V HA 0.388 4.508 4.120 0.000 0.000 0.304 100 V C -0.383 175.487 176.094 -0.373 0.000 1.042 100 V CA -0.836 61.328 62.300 -0.225 0.000 0.877 100 V CB 1.958 33.703 31.823 -0.130 0.000 0.996 100 V HN 0.809 nan 8.190 nan 0.000 0.425 101 S N 3.829 119.453 115.700 -0.126 0.000 2.505 101 S HA 0.189 4.659 4.470 0.000 0.000 0.276 101 S C 1.058 175.614 174.600 -0.073 0.000 1.274 101 S CA -0.458 57.696 58.200 -0.077 0.000 1.053 101 S CB 0.764 64.003 63.200 0.064 0.000 0.919 101 S HN 0.699 nan 8.310 nan 0.000 0.490 102 K N 2.275 122.615 120.400 -0.100 0.000 2.366 102 K HA -0.005 4.315 4.320 0.000 0.000 0.198 102 K C 2.067 178.637 176.600 -0.049 0.000 1.044 102 K CA 0.367 56.603 56.287 -0.085 0.000 0.973 102 K CB 0.056 32.487 32.500 -0.115 0.000 0.767 102 K HN 0.442 nan 8.250 nan 0.000 0.475 103 K N 1.666 122.048 120.400 -0.029 0.000 2.147 103 K HA -0.171 4.149 4.320 0.000 0.000 0.205 103 K C 0.706 177.308 176.600 0.003 0.000 1.049 103 K CA 1.496 57.778 56.287 -0.009 0.000 0.936 103 K CB 0.215 32.721 32.500 0.010 0.000 0.722 103 K HN 0.016 nan 8.250 nan 0.000 0.446 104 E N -0.147 120.059 120.200 0.012 0.000 2.476 104 E HA 0.156 4.506 4.350 0.000 0.000 0.191 104 E C 0.245 176.852 176.600 0.012 0.000 1.064 104 E CA 0.389 56.802 56.400 0.021 0.000 0.866 104 E CB 0.729 30.454 29.700 0.042 0.000 0.952 104 E HN 0.534 nan 8.360 nan 0.000 0.492 105 G N 0.177 108.975 108.800 -0.004 0.000 2.631 105 G HA2 -0.227 3.733 3.960 0.000 0.000 0.504 105 G HA3 -0.227 3.733 3.960 0.000 0.000 0.504 105 G C 0.371 175.257 174.900 -0.022 0.000 1.306 105 G CA -0.289 44.804 45.100 -0.012 0.000 0.897 105 G HN -0.009 nan 8.290 nan 0.000 0.520 106 M N 0.818 120.402 119.600 -0.027 0.000 2.514 106 M HA 0.049 4.529 4.480 0.000 0.000 0.258 106 M C 2.162 178.434 176.300 -0.047 0.000 1.119 106 M CA 0.839 56.115 55.300 -0.040 0.000 1.111 106 M CB -1.169 31.409 32.600 -0.037 0.000 1.390 106 M HN 0.726 nan 8.290 nan 0.000 0.475 107 N N 1.379 120.060 118.700 -0.032 0.000 2.149 107 N HA -0.205 4.535 4.740 0.000 0.000 0.188 107 N C 1.088 176.563 175.510 -0.059 0.000 1.019 107 N CA 1.444 54.473 53.050 -0.035 0.000 0.857 107 N CB -0.071 38.409 38.487 -0.011 0.000 0.997 107 N HN 0.499 nan 8.380 nan 0.000 0.426 108 N N 0.114 118.792 118.700 -0.037 0.000 2.244 108 N HA -0.005 4.735 4.740 0.000 0.000 0.183 108 N C 1.797 177.179 175.510 -0.213 0.000 1.016 108 N CA 0.700 53.717 53.050 -0.055 0.000 0.866 108 N CB 0.099 38.644 38.487 0.096 0.000 0.980 108 N HN 0.285 nan 8.380 nan 0.000 0.430 109 I N 0.103 120.580 120.570 -0.154 0.000 2.252 109 I HA -0.183 3.987 4.170 0.000 0.000 0.245 109 I C 2.064 178.059 176.117 -0.204 0.000 1.102 109 I CA 0.676 61.869 61.300 -0.178 0.000 1.385 109 I CB -0.067 37.861 38.000 -0.120 0.000 1.064 109 I HN 0.147 nan 8.210 nan 0.000 0.414 110 I N 1.237 121.709 120.570 -0.163 0.000 2.315 110 I HA -0.223 3.947 4.170 0.000 0.000 0.248 110 I C 2.508 178.500 176.117 -0.207 0.000 1.117 110 I CA 1.490 62.702 61.300 -0.147 0.000 1.404 110 I CB -0.410 37.534 38.000 -0.094 0.000 1.071 110 I HN 0.132 nan 8.210 nan 0.000 0.419 111 A N 0.423 123.069 122.820 -0.289 0.000 1.933 111 A HA -0.109 4.212 4.320 0.000 0.000 0.218 111 A C 2.498 179.687 177.584 -0.659 0.000 1.175 111 A CA 1.818 53.615 52.037 -0.400 0.000 0.628 111 A CB -1.265 17.504 19.000 -0.385 0.000 0.814 111 A HN 0.525 nan 8.150 nan 0.000 0.444 112 A N -0.209 122.078 122.820 -0.888 0.000 1.898 112 A HA -0.043 4.277 4.320 0.000 0.000 0.216 112 A C 2.109 179.529 177.584 -0.272 0.000 1.181 112 A CA 1.458 53.079 52.037 -0.693 0.000 0.620 112 A CB -0.548 18.148 19.000 -0.507 0.000 0.819 112 A HN 0.490 nan 8.150 nan 0.000 0.442 113 I N -0.430 120.012 120.570 -0.213 0.000 2.252 113 I HA -0.248 3.922 4.170 0.000 0.000 0.245 113 I C 2.472 178.544 176.117 -0.074 0.000 1.102 113 I CA 1.501 62.736 61.300 -0.108 0.000 1.385 113 I CB -0.372 37.574 38.000 -0.089 0.000 1.064 113 I HN 0.426 nan 8.210 nan 0.000 0.414 114 E N 0.948 121.091 120.200 -0.095 0.000 2.051 114 E HA -0.224 4.126 4.350 0.000 0.000 0.192 114 E C 2.362 178.960 176.600 -0.004 0.000 0.991 114 E CA 1.323 57.694 56.400 -0.049 0.000 0.799 114 E CB -0.240 29.424 29.700 -0.061 0.000 0.748 114 E HN 0.513 nan 8.360 nan 0.000 0.449 115 A N 1.556 124.371 122.820 -0.008 0.000 1.883 115 A HA -0.180 4.140 4.320 0.000 0.000 0.217 115 A C 2.406 180.076 177.584 0.144 0.000 1.186 115 A CA 1.901 54.000 52.037 0.103 0.000 0.624 115 A CB -0.741 18.363 19.000 0.173 0.000 0.822 115 A HN 0.305 nan 8.150 nan 0.000 0.444 116 A N -0.409 122.453 122.820 0.070 0.000 1.930 116 A HA -0.126 4.194 4.320 0.000 0.000 0.217 116 A C 2.072 179.687 177.584 0.051 0.000 1.175 116 A CA 1.728 53.803 52.037 0.064 0.000 0.627 116 A CB -0.407 18.609 19.000 0.026 0.000 0.815 116 A HN 0.548 nan 8.150 nan 0.000 0.443 117 K N -0.104 120.318 120.400 0.035 0.000 2.209 117 K HA -0.077 4.243 4.320 0.000 0.000 0.204 117 K C 0.959 177.591 176.600 0.053 0.000 1.048 117 K CA 1.202 57.506 56.287 0.028 0.000 0.940 117 K CB -0.110 32.398 32.500 0.014 0.000 0.729 117 K HN 0.358 nan 8.250 nan 0.000 0.451 118 N N -0.332 118.430 118.700 0.104 0.000 2.398 118 N HA -0.000 4.740 4.740 0.000 0.000 0.188 118 N C 0.686 176.326 175.510 0.216 0.000 1.122 118 N CA 0.937 54.090 53.050 0.172 0.000 0.866 118 N CB 1.202 39.808 38.487 0.198 0.000 0.970 118 N HN 0.369 nan 8.380 nan 0.000 0.462 119 G N -0.080 108.782 108.800 0.102 0.000 2.131 119 G HA2 -0.254 3.706 3.960 0.000 0.000 0.223 119 G HA3 -0.254 3.706 3.960 0.000 0.000 0.223 119 G C -0.432 174.295 174.900 -0.288 0.000 0.990 119 G CA -0.123 44.924 45.100 -0.088 0.000 0.671 119 G HN 0.342 nan 8.290 nan 0.000 0.521 120 Y N -0.540 119.790 120.300 0.050 0.000 2.598 120 Y HA 0.669 5.219 4.550 0.000 0.000 0.340 120 Y C 1.143 177.110 175.900 0.112 0.000 1.038 120 Y CA -0.474 57.673 58.100 0.078 0.000 1.100 120 Y CB 1.698 40.205 38.460 0.077 0.000 1.281 120 Y HN 0.658 nan 8.280 nan 0.000 0.488 121 C N -0.580 118.916 119.300 0.327 0.000 2.719 121 C HA 0.743 5.204 4.460 0.000 0.000 0.327 121 C C -1.248 173.947 174.990 0.342 0.000 1.238 121 C CA -1.299 57.906 59.018 0.313 0.000 1.727 121 C CB 1.002 28.997 27.740 0.426 0.000 2.256 121 C HN 0.857 nan 8.230 nan 0.000 0.489 122 Y N 1.009 121.308 120.300 -0.002 0.000 2.373 122 Y HA 0.691 5.241 4.550 0.000 0.000 0.327 122 Y C -1.461 174.285 175.900 -0.256 0.000 1.036 122 Y CA -0.646 57.425 58.100 -0.049 0.000 1.265 122 Y CB 0.585 38.997 38.460 -0.081 0.000 1.108 122 Y HN 0.769 nan 8.280 nan 0.000 0.471 123 F N 4.762 124.746 119.950 0.057 0.000 2.599 123 F HA 0.633 5.160 4.527 0.000 0.000 0.311 123 F C -2.073 173.770 175.800 0.072 0.000 1.076 123 F CA -2.311 55.761 58.000 0.120 0.000 0.937 123 F CB 1.379 40.439 39.000 0.099 0.000 1.282 123 F HN 0.374 nan 8.300 nan 0.000 0.460 124 P HA 0.053 nan 4.420 nan 0.000 0.267 124 P C -1.201 176.252 177.300 0.256 0.000 1.200 124 P CA 0.119 63.362 63.100 0.238 0.000 0.772 124 P CB 0.334 32.169 31.700 0.225 0.000 0.855 125 F N 1.682 121.682 119.950 0.083 0.000 2.458 125 F HA 0.482 5.010 4.527 0.000 0.000 0.336 125 F C -0.507 175.357 175.800 0.108 0.000 1.114 125 F CA -0.271 57.787 58.000 0.098 0.000 0.987 125 F CB 1.376 40.415 39.000 0.065 0.000 1.130 125 F HN 0.126 nan 8.300 nan 0.000 0.458 126 S N 6.964 122.313 115.700 -0.586 0.000 2.596 126 S HA 0.263 4.734 4.470 0.000 0.000 0.318 126 S C 0.361 174.545 174.600 -0.693 0.000 1.097 126 S CA -0.568 57.367 58.200 -0.441 0.000 1.080 126 S CB 1.493 64.548 63.200 -0.242 0.000 0.991 126 S HN 0.816 nan 8.310 nan 0.000 0.471 127 L N 3.829 124.811 121.223 -0.402 0.000 2.313 127 L HA 0.131 4.471 4.340 0.000 0.000 0.214 127 L C 1.373 178.226 176.870 -0.028 0.000 1.119 127 L CA 1.592 56.377 54.840 -0.092 0.000 0.809 127 L CB -0.396 41.770 42.059 0.179 0.000 0.933 127 L HN 0.468 nan 8.230 nan 0.000 0.449 128 N N -0.276 118.356 118.700 -0.113 0.000 2.453 128 N HA -0.130 4.610 4.740 0.000 0.000 0.183 128 N C 1.776 177.169 175.510 -0.195 0.000 1.041 128 N CA 0.573 53.562 53.050 -0.101 0.000 0.900 128 N CB -0.289 38.150 38.487 -0.079 0.000 0.961 128 N HN 0.325 nan 8.380 nan 0.000 0.443 129 R N -0.795 119.466 120.500 -0.398 0.000 2.148 129 R HA 0.005 4.345 4.340 0.000 0.000 0.227 129 R C 0.469 176.350 176.300 -0.700 0.000 1.103 129 R CA 1.183 56.877 56.100 -0.677 0.000 0.983 129 R CB 0.044 29.650 30.300 -1.157 0.000 0.874 129 R HN 0.178 nan 8.270 nan 0.000 0.451 130 F N -2.252 117.660 119.950 -0.064 0.000 2.740 130 F HA 0.286 4.814 4.527 0.000 0.000 0.304 130 F C 0.359 176.159 175.800 -0.001 0.000 1.098 130 F CA -0.332 57.657 58.000 -0.019 0.000 1.258 130 F CB 0.669 39.675 39.000 0.011 0.000 1.061 130 F HN -0.277 nan 8.300 nan 0.000 0.598 131 V N 0.000 120.000 119.914 0.144 0.000 2.409 131 V HA 0.000 4.120 4.120 0.000 0.000 0.244 131 V CA 0.000 62.361 62.300 0.102 0.000 1.235 131 V CB 0.000 31.898 31.823 0.125 0.000 1.184 131 V HN 0.000 nan 8.190 nan 0.000 0.556