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 3opk_1_C DATA FIRST_RESID -2 DATA SEQUENCE SNAMLDVKSQ DISIPEAVVV LCTAPDEATA QDLAAKVLAE KLAACATLLP DATA SEQUENCE GATSLYYWEG KLEQEYEVQM ILKTTVSHQQ ALIDCLKSHH PYQTPELLVL DATA SEQUENCE PVTHGDTDYL SWLNASLR 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.628 174.600 0.046 0.000 1.055 -2 S CA 0.000 58.239 58.200 0.064 0.000 1.107 -2 S CB 0.000 63.232 63.200 0.054 0.000 0.593 -1 N N 0.683 119.405 118.700 0.037 0.000 2.268 -1 N HA 0.481 5.221 4.740 -0.000 0.000 0.204 -1 N C 0.088 175.612 175.510 0.023 0.000 1.124 -1 N CA 0.306 53.374 53.050 0.029 0.000 0.838 -1 N CB 0.547 39.050 38.487 0.026 0.000 0.994 -1 N HN 0.807 nan 8.380 nan 0.000 0.489 0 A N 0.720 123.554 122.820 0.024 0.000 2.366 0 A HA 0.267 4.587 4.320 -0.000 0.000 0.272 0 A C 0.378 177.972 177.584 0.017 0.000 1.135 0 A CA -0.268 51.780 52.037 0.019 0.000 0.804 0 A CB 0.125 19.136 19.000 0.019 0.000 1.064 0 A HN 0.249 nan 8.150 nan 0.000 0.499 1 M N 3.744 123.353 119.600 0.014 0.000 3.237 1 M HA 0.251 4.731 4.480 -0.000 0.000 0.266 1 M C -0.969 175.337 176.300 0.010 0.000 1.456 1 M CA 0.729 56.036 55.300 0.012 0.000 1.593 1 M CB -0.955 31.651 32.600 0.010 0.000 1.129 1 M HN 0.516 nan 8.290 nan 0.000 0.547 2 L N -0.136 121.093 121.223 0.011 0.000 2.371 2 L HA 0.465 4.805 4.340 -0.000 0.000 0.262 2 L C 0.100 176.975 176.870 0.009 0.000 1.006 2 L CA -1.098 53.748 54.840 0.010 0.000 0.818 2 L CB 2.225 44.291 42.059 0.011 0.000 1.354 2 L HN 0.282 nan 8.230 nan 0.000 0.415 3 D N 0.601 121.005 120.400 0.007 0.000 2.571 3 D HA -0.040 4.599 4.640 -0.000 0.000 0.231 3 D C 1.058 177.362 176.300 0.006 0.000 1.133 3 D CA 0.240 54.243 54.000 0.005 0.000 0.862 3 D CB 1.586 42.389 40.800 0.004 0.000 1.179 3 D HN 0.259 nan 8.370 nan 0.000 0.474 4 V N 3.831 123.748 119.914 0.004 0.000 2.568 4 V HA -0.286 3.833 4.120 -0.000 0.000 0.253 4 V C 2.749 178.843 176.094 0.001 0.000 1.072 4 V CA 2.594 64.895 62.300 0.003 0.000 1.084 4 V CB -1.249 30.574 31.823 0.001 0.000 0.676 4 V HN 0.729 nan 8.190 nan 0.000 0.469 5 K N -0.301 120.099 120.400 0.001 0.000 2.147 5 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 5 K C 2.047 178.648 176.600 0.002 0.000 1.049 5 K CA 1.988 58.275 56.287 0.000 0.000 0.936 5 K CB -0.769 31.732 32.500 0.001 0.000 0.722 5 K HN 0.556 nan 8.250 nan 0.000 0.446 6 S N 0.097 115.800 115.700 0.005 0.000 2.540 6 S HA 0.121 4.591 4.470 -0.000 0.000 0.218 6 S C 0.258 174.864 174.600 0.010 0.000 0.977 6 S CA -0.356 57.848 58.200 0.007 0.000 0.918 6 S CB 0.258 63.462 63.200 0.007 0.000 0.806 6 S HN 0.691 nan 8.310 nan 0.000 0.496 7 Q N 1.503 121.310 119.800 0.010 0.000 2.259 7 Q HA 0.209 4.549 4.340 -0.000 0.000 0.249 7 Q C -0.760 175.250 176.000 0.015 0.000 0.914 7 Q CA -0.329 55.484 55.803 0.016 0.000 0.904 7 Q CB 0.579 29.327 28.738 0.017 0.000 1.213 7 Q HN 0.156 nan 8.270 nan 0.000 0.428 8 D N 1.776 122.193 120.400 0.027 0.000 2.716 8 D HA -0.170 4.470 4.640 -0.000 0.000 0.239 8 D C 0.659 176.972 176.300 0.022 0.000 1.125 8 D CA 0.465 54.485 54.000 0.034 0.000 0.681 8 D CB -0.713 40.096 40.800 0.016 0.000 1.070 8 D HN 0.603 nan 8.370 nan 0.000 0.432 9 I N -3.523 117.060 120.570 0.022 0.000 3.578 9 I HA 0.157 4.327 4.170 -0.000 0.000 0.295 9 I C 0.779 176.908 176.117 0.019 0.000 1.280 9 I CA 0.582 61.892 61.300 0.016 0.000 1.347 9 I CB 0.182 38.190 38.000 0.012 0.000 1.051 9 I HN 0.032 nan 8.210 nan 0.000 0.460 10 S N 0.894 116.611 115.700 0.029 0.000 2.874 10 S HA 0.809 5.279 4.470 -0.000 0.000 0.318 10 S C -0.307 174.322 174.600 0.047 0.000 1.109 10 S CA -0.730 57.489 58.200 0.031 0.000 0.878 10 S CB 1.684 64.900 63.200 0.026 0.000 1.307 10 S HN 0.333 nan 8.310 nan 0.000 0.592 11 I N -0.430 120.169 120.570 0.047 0.000 3.002 11 I HA 0.683 4.853 4.170 -0.000 0.000 0.310 11 I C -2.859 173.291 176.117 0.055 0.000 1.087 11 I CA -2.872 58.466 61.300 0.063 0.000 1.017 11 I CB 1.316 39.349 38.000 0.054 0.000 1.226 11 I HN 0.330 nan 8.210 nan 0.000 0.443 12 P HA 0.107 nan 4.420 nan 0.000 0.269 12 P C 0.316 177.639 177.300 0.039 0.000 1.209 12 P CA -0.116 63.012 63.100 0.047 0.000 0.776 12 P CB 0.713 32.444 31.700 0.053 0.000 0.876 13 E N 1.897 122.114 120.200 0.028 0.000 2.204 13 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 13 E C 0.334 176.952 176.600 0.031 0.000 0.990 13 E CA 0.151 56.564 56.400 0.021 0.000 0.821 13 E CB -0.063 29.644 29.700 0.012 0.000 0.750 13 E HN 0.598 nan 8.360 nan 0.000 0.477 14 A N 1.015 123.859 122.820 0.040 0.000 2.540 14 A HA 0.248 4.568 4.320 -0.000 0.000 0.239 14 A C 0.144 177.764 177.584 0.060 0.000 1.061 14 A CA 0.270 52.340 52.037 0.055 0.000 0.758 14 A CB 0.286 19.331 19.000 0.075 0.000 0.991 14 A HN 0.182 nan 8.150 nan 0.000 0.502 15 V N 0.551 120.503 119.914 0.063 0.000 3.130 15 V HA 0.862 4.982 4.120 -0.000 0.000 0.310 15 V C -0.214 175.922 176.094 0.070 0.000 1.158 15 V CA -0.369 61.967 62.300 0.061 0.000 1.029 15 V CB 1.367 33.220 31.823 0.049 0.000 1.057 15 V HN 1.646 nan 8.190 nan 0.000 0.436 16 V N 0.375 120.329 119.914 0.066 0.000 2.555 16 V HA 0.913 5.033 4.120 -0.000 0.000 0.302 16 V C -0.519 175.610 176.094 0.058 0.000 1.038 16 V CA -0.579 61.762 62.300 0.068 0.000 0.887 16 V CB 1.396 33.261 31.823 0.070 0.000 0.991 16 V HN 0.925 nan 8.190 nan 0.000 0.434 17 V N 6.072 126.021 119.914 0.060 0.000 2.417 17 V HA 0.482 4.601 4.120 -0.000 0.000 0.291 17 V C 0.036 176.165 176.094 0.058 0.000 1.024 17 V CA -0.521 61.812 62.300 0.056 0.000 0.861 17 V CB 1.489 33.345 31.823 0.056 0.000 0.985 17 V HN 0.844 nan 8.190 nan 0.000 0.436 18 L N 4.511 125.767 121.223 0.055 0.000 2.289 18 L HA 0.654 4.994 4.340 -0.000 0.000 0.285 18 L C -0.236 176.674 176.870 0.067 0.000 1.049 18 L CA -0.110 54.765 54.840 0.059 0.000 0.804 18 L CB 1.422 43.514 42.059 0.054 0.000 1.195 18 L HN 0.754 nan 8.230 nan 0.000 0.428 19 C N 2.219 121.567 119.300 0.080 0.000 2.985 19 C HA 0.750 5.210 4.460 -0.000 0.000 0.314 19 C C -0.020 175.047 174.990 0.127 0.000 1.215 19 C CA -0.280 58.799 59.018 0.101 0.000 1.414 19 C CB 1.934 29.741 27.740 0.111 0.000 1.842 19 C HN 0.917 nan 8.230 nan 0.000 0.477 20 T N 2.233 116.891 114.554 0.174 0.000 2.829 20 T HA 0.822 5.172 4.350 -0.000 0.000 0.280 20 T C -0.332 174.515 174.700 0.245 0.000 0.999 20 T CA -0.202 62.020 62.100 0.203 0.000 0.983 20 T CB 1.590 70.606 68.868 0.246 0.000 0.968 20 T HN 1.525 nan 8.240 nan 0.000 0.446 21 A N 3.999 126.898 122.820 0.132 0.000 2.330 21 A HA 0.842 5.162 4.320 -0.000 0.000 0.329 21 A C -1.786 175.803 177.584 0.010 0.000 1.135 21 A CA -2.219 49.793 52.037 -0.042 0.000 0.817 21 A CB 1.167 20.092 19.000 -0.126 0.000 1.269 21 A HN 0.645 nan 8.150 nan 0.000 0.469 22 P HA 0.026 nan 4.420 nan 0.000 0.229 22 P C -0.489 176.868 177.300 0.094 0.000 1.160 22 P CA 1.338 64.504 63.100 0.110 0.000 0.777 22 P CB -0.157 31.609 31.700 0.110 0.000 0.814 23 D N -3.417 116.999 120.400 0.026 0.000 2.683 23 D HA 0.050 4.690 4.640 -0.000 0.000 0.246 23 D C 0.718 177.015 176.300 -0.005 0.000 1.238 23 D CA -0.837 53.179 54.000 0.028 0.000 0.759 23 D CB 0.487 41.304 40.800 0.028 0.000 1.349 23 D HN -0.232 nan 8.370 nan 0.000 0.426 24 E N 0.422 120.621 120.200 -0.002 0.000 2.058 24 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 24 E C 1.875 178.462 176.600 -0.021 0.000 0.997 24 E CA 1.704 58.098 56.400 -0.010 0.000 0.801 24 E CB -0.224 29.469 29.700 -0.012 0.000 0.746 24 E HN 0.522 nan 8.360 nan 0.000 0.450 25 A N 0.326 123.132 122.820 -0.022 0.000 1.902 25 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 25 A C 2.409 179.966 177.584 -0.045 0.000 1.181 25 A CA 2.064 54.084 52.037 -0.029 0.000 0.623 25 A CB -0.989 17.997 19.000 -0.024 0.000 0.818 25 A HN 0.382 nan 8.150 nan 0.000 0.443 26 T N 0.384 114.901 114.554 -0.060 0.000 2.684 26 T HA -0.059 4.290 4.350 -0.000 0.000 0.267 26 T C 2.225 176.861 174.700 -0.106 0.000 1.036 26 T CA 1.694 63.732 62.100 -0.103 0.000 1.148 26 T CB -0.482 68.295 68.868 -0.152 0.000 0.863 26 T HN 0.608 nan 8.240 nan 0.000 0.436 27 A N 1.371 124.143 122.820 -0.081 0.000 1.902 27 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 27 A C 2.295 179.858 177.584 -0.034 0.000 1.181 27 A CA 1.633 53.638 52.037 -0.054 0.000 0.623 27 A CB -0.684 18.302 19.000 -0.023 0.000 0.818 27 A HN 0.562 nan 8.150 nan 0.000 0.443 28 Q N -0.499 119.283 119.800 -0.030 0.000 2.084 28 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 28 Q C 1.514 177.496 176.000 -0.029 0.000 0.978 28 Q CA 1.512 57.303 55.803 -0.022 0.000 0.844 28 Q CB -0.224 28.502 28.738 -0.019 0.000 0.898 28 Q HN 0.603 nan 8.270 nan 0.000 0.426 29 D N 0.595 120.969 120.400 -0.044 0.000 2.117 29 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 29 D C 1.974 178.239 176.300 -0.057 0.000 0.982 29 D CA 0.832 54.800 54.000 -0.054 0.000 0.828 29 D CB -0.186 40.575 40.800 -0.064 0.000 0.967 29 D HN 0.178 nan 8.370 nan 0.000 0.464 30 L N 0.794 121.984 121.223 -0.055 0.000 2.012 30 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 30 L C 2.558 179.424 176.870 -0.006 0.000 1.073 30 L CA 1.385 56.208 54.840 -0.030 0.000 0.748 30 L CB -0.516 41.523 42.059 -0.033 0.000 0.891 30 L HN -0.009 nan 8.230 nan 0.000 0.431 31 A N -0.046 122.771 122.820 -0.005 0.000 1.883 31 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 31 A C 2.503 180.088 177.584 0.002 0.000 1.186 31 A CA 1.854 53.896 52.037 0.009 0.000 0.624 31 A CB -0.797 18.211 19.000 0.014 0.000 0.822 31 A HN 0.423 nan 8.150 nan 0.000 0.444 32 A N -0.510 122.303 122.820 -0.011 0.000 2.019 32 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 32 A C 2.044 179.613 177.584 -0.026 0.000 1.164 32 A CA 2.293 54.321 52.037 -0.016 0.000 0.644 32 A CB -0.334 18.653 19.000 -0.023 0.000 0.805 32 A HN 0.486 nan 8.150 nan 0.000 0.449 33 K N 0.233 120.612 120.400 -0.036 0.000 2.076 33 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 33 K C 1.794 178.384 176.600 -0.017 0.000 1.051 33 K CA 1.751 58.008 56.287 -0.051 0.000 0.949 33 K CB -0.616 31.824 32.500 -0.101 0.000 0.726 33 K HN 0.428 nan 8.250 nan 0.000 0.443 34 V N -0.732 119.185 119.914 0.005 0.000 2.626 34 V HA -0.077 4.042 4.120 -0.000 0.000 0.252 34 V C 2.000 178.088 176.094 -0.010 0.000 1.067 34 V CA 1.387 63.696 62.300 0.015 0.000 1.081 34 V CB -0.607 31.236 31.823 0.033 0.000 0.686 34 V HN 0.202 nan 8.190 nan 0.000 0.468 35 L N 0.761 121.977 121.223 -0.011 0.000 2.044 35 L HA 0.058 4.397 4.340 -0.000 0.000 0.205 35 L C 3.087 179.937 176.870 -0.032 0.000 1.075 35 L CA 1.499 56.327 54.840 -0.020 0.000 0.747 35 L CB -0.944 41.115 42.059 -0.001 0.000 0.903 35 L HN 0.388 nan 8.230 nan 0.000 0.435 36 A N -0.240 122.564 122.820 -0.026 0.000 1.948 36 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 36 A C 2.037 179.601 177.584 -0.034 0.000 1.177 36 A CA 1.563 53.582 52.037 -0.030 0.000 0.636 36 A CB -0.337 18.645 19.000 -0.030 0.000 0.815 36 A HN 0.367 nan 8.150 nan 0.000 0.449 37 E N -0.319 119.862 120.200 -0.030 0.000 2.502 37 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 37 E C -0.236 176.327 176.600 -0.061 0.000 1.062 37 E CA 0.208 56.591 56.400 -0.029 0.000 0.867 37 E CB -0.195 29.503 29.700 -0.002 0.000 0.888 37 E HN 0.623 nan 8.360 nan 0.000 0.510 38 K N 0.416 120.765 120.400 -0.086 0.000 3.156 38 K HA -0.189 4.131 4.320 -0.000 0.000 0.266 38 K C 0.672 177.141 176.600 -0.218 0.000 0.966 38 K CA 0.141 56.338 56.287 -0.150 0.000 0.719 38 K CB -1.579 30.824 32.500 -0.162 0.000 1.333 38 K HN 0.193 nan 8.250 nan 0.000 0.468 39 L N -1.042 120.099 121.223 -0.136 0.000 2.554 39 L HA 0.224 4.564 4.340 -0.000 0.000 0.225 39 L C 0.851 177.672 176.870 -0.081 0.000 1.104 39 L CA 0.241 55.016 54.840 -0.109 0.000 0.866 39 L CB 0.338 42.390 42.059 -0.012 0.000 1.047 39 L HN 0.388 nan 8.230 nan 0.000 0.468 40 A N -1.128 121.639 122.820 -0.088 0.000 2.587 40 A HA 0.746 5.066 4.320 -0.000 0.000 0.293 40 A C 0.320 177.846 177.584 -0.095 0.000 1.087 40 A CA 0.131 52.134 52.037 -0.057 0.000 0.692 40 A CB 1.260 20.262 19.000 0.003 0.000 1.291 40 A HN -0.031 nan 8.150 nan 0.000 0.407 41 A N -0.442 122.322 122.820 -0.093 0.000 1.935 41 A HA 0.422 4.742 4.320 -0.000 0.000 0.214 41 A C 1.028 178.641 177.584 0.048 0.000 1.178 41 A CA 1.617 53.556 52.037 -0.163 0.000 0.640 41 A CB -0.910 17.909 19.000 -0.302 0.000 0.825 41 A HN 2.332 nan 8.150 nan 0.000 0.447 42 C N -4.542 114.839 119.300 0.134 0.000 3.312 42 C HA 0.811 5.271 4.460 -0.000 0.000 0.332 42 C C -0.456 174.614 174.990 0.133 0.000 1.340 42 C CA -0.689 58.444 59.018 0.192 0.000 1.265 42 C CB 0.977 28.919 27.740 0.337 0.000 1.563 42 C HN 1.132 nan 8.230 nan 0.000 0.471 43 A N 0.836 123.720 122.820 0.106 0.000 2.386 43 A HA 0.918 5.238 4.320 -0.000 0.000 0.311 43 A C -0.435 177.190 177.584 0.068 0.000 1.068 43 A CA -0.217 51.866 52.037 0.077 0.000 0.743 43 A CB 1.450 20.484 19.000 0.056 0.000 1.258 43 A HN 1.092 nan 8.150 nan 0.000 0.429 44 T N 2.733 117.322 114.554 0.060 0.000 2.812 44 T HA 0.593 4.943 4.350 -0.000 0.000 0.282 44 T C -0.607 174.116 174.700 0.038 0.000 0.990 44 T CA -0.154 61.973 62.100 0.045 0.000 0.960 44 T CB 0.515 69.409 68.868 0.042 0.000 0.948 44 T HN 0.470 nan 8.240 nan 0.000 0.438 45 L N 3.793 125.033 121.223 0.029 0.000 2.346 45 L HA 0.616 4.956 4.340 -0.000 0.000 0.276 45 L C -0.677 176.206 176.870 0.021 0.000 1.006 45 L CA -0.994 53.862 54.840 0.026 0.000 0.817 45 L CB 1.662 43.732 42.059 0.019 0.000 1.272 45 L HN 0.429 nan 8.230 nan 0.000 0.421 46 L N 4.482 125.721 121.223 0.026 0.000 2.387 46 L HA 0.414 4.754 4.340 -0.000 0.000 0.259 46 L C -2.288 174.596 176.870 0.024 0.000 1.050 46 L CA -1.493 53.360 54.840 0.022 0.000 0.922 46 L CB 1.034 43.108 42.059 0.025 0.000 1.280 46 L HN 0.316 nan 8.230 nan 0.000 0.449 47 P HA 0.206 nan 4.420 nan 0.000 0.275 47 P C 0.867 178.167 177.300 -0.000 0.000 1.266 47 P CA 0.019 63.124 63.100 0.008 0.000 0.793 47 P CB 0.727 32.422 31.700 -0.009 0.000 1.074 48 G N -1.257 107.535 108.800 -0.015 0.000 2.179 48 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.257 48 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.257 48 G C 0.416 175.331 174.900 0.025 0.000 1.010 48 G CA 0.111 45.179 45.100 -0.055 0.000 0.736 48 G HN 0.799 nan 8.290 nan 0.000 0.513 49 A N -0.606 122.262 122.820 0.080 0.000 2.304 49 A HA 0.759 5.078 4.320 -0.000 0.000 0.271 49 A C 0.638 178.341 177.584 0.197 0.000 1.091 49 A CA 0.749 52.851 52.037 0.110 0.000 0.812 49 A CB 0.681 19.730 19.000 0.081 0.000 1.056 49 A HN 0.720 nan 8.150 nan 0.000 0.489 50 T N 2.121 116.767 114.554 0.153 0.000 2.756 50 T HA 0.475 4.825 4.350 -0.000 0.000 0.290 50 T C -0.065 174.655 174.700 0.033 0.000 0.985 50 T CA -0.032 62.140 62.100 0.120 0.000 0.955 50 T CB 0.706 69.628 68.868 0.090 0.000 0.930 50 T HN 0.540 nan 8.240 nan 0.000 0.451 51 S N 3.110 118.818 115.700 0.012 0.000 2.525 51 S HA 0.704 5.174 4.470 -0.000 0.000 0.290 51 S C -0.648 173.828 174.600 -0.208 0.000 1.152 51 S CA -0.749 57.376 58.200 -0.125 0.000 1.072 51 S CB 0.700 63.834 63.200 -0.111 0.000 1.027 51 S HN 0.398 nan 8.310 nan 0.000 0.500 52 L N 2.799 123.808 121.223 -0.355 0.000 2.381 52 L HA 0.646 4.986 4.340 -0.000 0.000 0.268 52 L C -1.224 175.371 176.870 -0.458 0.000 0.997 52 L CA -0.398 54.286 54.840 -0.259 0.000 0.818 52 L CB 1.067 43.054 42.059 -0.121 0.000 1.310 52 L HN 0.625 nan 8.230 nan 0.000 0.416 53 Y N 0.712 121.035 120.300 0.038 0.000 2.609 53 Y HA 0.510 5.059 4.550 -0.000 0.000 0.342 53 Y C -1.199 174.779 175.900 0.131 0.000 1.058 53 Y CA -0.788 57.345 58.100 0.056 0.000 1.055 53 Y CB 1.891 40.354 38.460 0.006 0.000 1.292 53 Y HN 0.409 nan 8.280 nan 0.000 0.476 54 Y N 0.688 121.073 120.300 0.142 0.000 2.749 54 Y HA 0.501 5.051 4.550 -0.000 0.000 0.343 54 Y C -1.304 174.629 175.900 0.055 0.000 1.015 54 Y CA -1.268 56.873 58.100 0.068 0.000 1.270 54 Y CB 0.027 38.509 38.460 0.037 0.000 1.097 54 Y HN 0.683 nan 8.280 nan 0.000 0.571 55 W N 2.418 123.660 121.300 -0.096 0.000 2.429 55 W HA 0.592 5.252 4.660 -0.000 0.000 0.314 55 W C 0.594 176.966 176.519 -0.245 0.000 1.062 55 W CA -0.583 56.666 57.345 -0.159 0.000 1.211 55 W CB 0.309 29.699 29.460 -0.116 0.000 1.305 55 W HN 1.191 nan 8.180 nan 0.000 0.476 56 E N 1.360 121.410 120.200 -0.249 0.000 2.637 56 E HA 0.175 4.525 4.350 -0.000 0.000 0.265 56 E C 1.939 178.372 176.600 -0.279 0.000 1.073 56 E CA 1.727 58.002 56.400 -0.209 0.000 0.778 56 E CB -1.675 27.943 29.700 -0.138 0.000 1.362 56 E HN 3.108 nan 8.360 nan 0.000 0.413 57 G N -3.912 104.567 108.800 -0.535 0.000 2.136 57 G HA2 0.390 4.350 3.960 -0.000 0.000 0.242 57 G HA3 0.390 4.350 3.960 -0.000 0.000 0.242 57 G C 0.409 175.067 174.900 -0.404 0.000 0.989 57 G CA 1.554 46.315 45.100 -0.566 0.000 0.682 57 G HN 2.237 nan 8.290 nan 0.000 0.522 58 K N -0.596 119.562 120.400 -0.404 0.000 2.513 58 K HA 0.859 5.179 4.320 -0.000 0.000 0.251 58 K C -0.253 176.386 176.600 0.065 0.000 0.939 58 K CA -0.363 55.889 56.287 -0.058 0.000 0.793 58 K CB 1.637 34.114 32.500 -0.039 0.000 1.241 58 K HN 1.408 nan 8.250 nan 0.000 0.431 59 L N 2.194 123.579 121.223 0.269 0.000 2.499 59 L HA 0.315 4.655 4.340 -0.000 0.000 0.273 59 L C 0.045 176.992 176.870 0.128 0.000 1.195 59 L CA 0.685 55.679 54.840 0.257 0.000 0.882 59 L CB 0.278 42.448 42.059 0.186 0.000 1.133 59 L HN 0.805 nan 8.230 nan 0.000 0.483 60 E N 4.441 124.723 120.200 0.137 0.000 2.312 60 E HA 0.460 4.810 4.350 -0.000 0.000 0.267 60 E C -1.401 175.266 176.600 0.112 0.000 0.894 60 E CA -0.876 55.588 56.400 0.106 0.000 0.773 60 E CB 2.222 31.992 29.700 0.116 0.000 1.241 60 E HN 0.579 nan 8.360 nan 0.000 0.432 61 Q N 1.580 121.414 119.800 0.056 0.000 2.285 61 Q HA 0.241 4.581 4.340 -0.000 0.000 0.269 61 Q C -1.468 174.511 176.000 -0.034 0.000 1.030 61 Q CA -0.492 55.312 55.803 0.001 0.000 0.788 61 Q CB 1.633 30.340 28.738 -0.052 0.000 1.266 61 Q HN 0.379 nan 8.270 nan 0.000 0.438 62 E N 2.194 122.389 120.200 -0.008 0.000 2.367 62 E HA 0.271 4.621 4.350 -0.000 0.000 0.273 62 E C -1.406 175.193 176.600 -0.003 0.000 0.903 62 E CA -0.687 55.712 56.400 -0.002 0.000 0.764 62 E CB 1.385 31.184 29.700 0.165 0.000 1.252 62 E HN 0.502 nan 8.360 nan 0.000 0.446 63 Y N 0.965 121.323 120.300 0.097 0.000 2.335 63 Y HA 0.278 4.827 4.550 -0.000 0.000 0.331 63 Y C 0.881 176.846 175.900 0.108 0.000 1.094 63 Y CA 0.213 58.362 58.100 0.082 0.000 1.253 63 Y CB 0.803 39.299 38.460 0.061 0.000 1.203 63 Y HN 0.280 nan 8.280 nan 0.000 0.508 64 E N 0.797 121.161 120.200 0.274 0.000 2.446 64 E HA 0.586 4.936 4.350 -0.000 0.000 0.276 64 E C -1.587 175.100 176.600 0.145 0.000 0.969 64 E CA -1.100 55.428 56.400 0.212 0.000 0.800 64 E CB 2.747 32.592 29.700 0.240 0.000 1.341 64 E HN 0.213 nan 8.360 nan 0.000 0.460 65 V N 2.076 122.059 119.914 0.115 0.000 2.370 65 V HA 0.167 4.287 4.120 -0.000 0.000 0.283 65 V C -0.340 175.805 176.094 0.084 0.000 1.023 65 V CA -0.614 61.732 62.300 0.077 0.000 0.857 65 V CB 1.335 33.185 31.823 0.045 0.000 0.985 65 V HN 0.533 nan 8.190 nan 0.000 0.443 66 Q N 5.191 125.034 119.800 0.072 0.000 2.295 66 Q HA 0.494 4.834 4.340 -0.000 0.000 0.259 66 Q C -0.677 175.358 176.000 0.059 0.000 0.976 66 Q CA 0.374 56.219 55.803 0.070 0.000 0.923 66 Q CB 0.974 29.746 28.738 0.057 0.000 1.185 66 Q HN 0.703 nan 8.270 nan 0.000 0.410 67 M N 4.613 124.253 119.600 0.066 0.000 2.363 67 M HA 0.516 4.996 4.480 -0.000 0.000 0.343 67 M C -0.639 175.697 176.300 0.059 0.000 1.165 67 M CA -0.487 54.848 55.300 0.059 0.000 1.046 67 M CB 1.475 34.112 32.600 0.062 0.000 1.648 67 M HN 0.485 nan 8.290 nan 0.000 0.452 68 I N 4.152 124.756 120.570 0.056 0.000 2.468 68 I HA 0.406 4.575 4.170 -0.000 0.000 0.284 68 I C -1.302 174.855 176.117 0.066 0.000 1.038 68 I CA -0.606 60.729 61.300 0.059 0.000 1.083 68 I CB 1.402 39.434 38.000 0.054 0.000 1.223 68 I HN 0.554 nan 8.210 nan 0.000 0.443 69 L N 6.106 127.370 121.223 0.068 0.000 2.317 69 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 69 L C -0.231 176.688 176.870 0.081 0.000 1.024 69 L CA -0.711 54.171 54.840 0.071 0.000 0.810 69 L CB 1.141 43.237 42.059 0.061 0.000 1.240 69 L HN 0.350 nan 8.230 nan 0.000 0.427 70 K N 1.482 121.940 120.400 0.098 0.000 2.234 70 K HA 0.671 4.991 4.320 -0.000 0.000 0.277 70 K C -0.126 176.514 176.600 0.067 0.000 1.038 70 K CA -0.197 56.156 56.287 0.110 0.000 0.888 70 K CB 1.672 34.282 32.500 0.182 0.000 1.091 70 K HN 0.617 nan 8.250 nan 0.000 0.467 71 T N 0.003 114.593 114.554 0.060 0.000 2.587 71 T HA 0.614 4.963 4.350 -0.000 0.000 0.282 71 T C -1.148 173.588 174.700 0.060 0.000 1.018 71 T CA -0.413 61.713 62.100 0.044 0.000 1.120 71 T CB 0.727 69.629 68.868 0.056 0.000 1.538 71 T HN 0.645 nan 8.240 nan 0.000 0.480 72 T N -0.900 113.712 114.554 0.096 0.000 2.916 72 T HA 0.566 4.916 4.350 -0.000 0.000 0.292 72 T C 1.265 175.998 174.700 0.055 0.000 1.064 72 T CA -0.281 61.868 62.100 0.082 0.000 1.011 72 T CB 1.085 70.013 68.868 0.100 0.000 1.152 72 T HN 0.270 nan 8.240 nan 0.000 0.510 73 V N 1.595 121.518 119.914 0.015 0.000 2.392 73 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 73 V C 2.895 178.951 176.094 -0.062 0.000 1.059 73 V CA 2.459 64.752 62.300 -0.011 0.000 1.051 73 V CB -1.236 30.580 31.823 -0.012 0.000 0.658 73 V HN 1.010 nan 8.190 nan 0.000 0.455 74 S N -0.918 114.701 115.700 -0.136 0.000 2.399 74 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 74 S C 1.595 175.921 174.600 -0.457 0.000 1.022 74 S CA 1.590 59.604 58.200 -0.309 0.000 0.983 74 S CB -0.348 62.583 63.200 -0.449 0.000 0.803 74 S HN 0.809 nan 8.310 nan 0.000 0.480 75 H N 0.712 119.775 119.070 -0.013 0.000 2.586 75 H HA 0.169 4.724 4.556 -0.000 0.000 0.273 75 H C 2.131 177.457 175.328 -0.002 0.000 0.997 75 H CA 0.146 56.188 56.048 -0.011 0.000 1.177 75 H CB 0.088 29.838 29.762 -0.019 0.000 1.471 75 H HN 0.517 nan 8.280 nan 0.000 0.538 76 Q N 0.535 120.366 119.800 0.052 0.000 2.119 76 Q HA -0.234 4.106 4.340 -0.000 0.000 0.201 76 Q C 1.790 177.814 176.000 0.041 0.000 0.972 76 Q CA 1.498 57.332 55.803 0.052 0.000 0.847 76 Q CB 0.032 28.789 28.738 0.033 0.000 0.903 76 Q HN 0.308 nan 8.270 nan 0.000 0.433 77 Q N 1.042 120.856 119.800 0.023 0.000 2.119 77 Q HA -0.019 4.320 4.340 -0.000 0.000 0.201 77 Q C 2.047 178.064 176.000 0.028 0.000 0.972 77 Q CA 1.984 57.797 55.803 0.018 0.000 0.847 77 Q CB -0.453 28.287 28.738 0.003 0.000 0.903 77 Q HN 0.521 nan 8.270 nan 0.000 0.433 78 A N -0.063 122.783 122.820 0.043 0.000 1.969 78 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 78 A C 1.934 179.551 177.584 0.056 0.000 1.169 78 A CA 1.247 53.315 52.037 0.052 0.000 0.635 78 A CB -0.691 18.356 19.000 0.079 0.000 0.810 78 A HN 0.463 nan 8.150 nan 0.000 0.445 79 L N -0.047 121.216 121.223 0.067 0.000 2.017 79 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 79 L C 2.175 179.077 176.870 0.052 0.000 1.073 79 L CA 1.702 56.578 54.840 0.061 0.000 0.745 79 L CB -0.518 41.579 42.059 0.065 0.000 0.894 79 L HN 0.405 nan 8.230 nan 0.000 0.432 80 I N -0.142 120.454 120.570 0.043 0.000 2.163 80 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 80 I C 2.021 178.151 176.117 0.022 0.000 1.085 80 I CA 1.666 62.986 61.300 0.033 0.000 1.347 80 I CB -0.423 37.592 38.000 0.024 0.000 1.044 80 I HN 0.325 nan 8.210 nan 0.000 0.408 81 D N -0.286 120.123 120.400 0.014 0.000 2.144 81 D HA -0.184 4.456 4.640 -0.000 0.000 0.200 81 D C 2.149 178.431 176.300 -0.029 0.000 0.978 81 D CA 1.018 55.014 54.000 -0.008 0.000 0.833 81 D CB -0.512 40.285 40.800 -0.005 0.000 0.961 81 D HN 0.408 nan 8.370 nan 0.000 0.470 82 C N 0.356 119.659 119.300 0.005 0.000 2.462 82 C HA -0.033 4.426 4.460 -0.000 0.000 0.278 82 C C 2.815 177.837 174.990 0.053 0.000 1.253 82 C CA 0.270 59.303 59.018 0.026 0.000 1.713 82 C CB -1.202 26.598 27.740 0.100 0.000 2.049 82 C HN 0.275 nan 8.230 nan 0.000 0.477 83 L N 0.836 122.108 121.223 0.082 0.000 2.042 83 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 83 L C 2.684 179.613 176.870 0.097 0.000 1.076 83 L CA 2.256 57.166 54.840 0.116 0.000 0.749 83 L CB -0.745 41.381 42.059 0.113 0.000 0.893 83 L HN 0.407 nan 8.230 nan 0.000 0.432 84 K N -0.091 120.326 120.400 0.030 0.000 2.026 84 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 84 K C 2.192 178.777 176.600 -0.025 0.000 1.048 84 K CA 1.682 57.975 56.287 0.009 0.000 0.929 84 K CB -0.027 32.464 32.500 -0.016 0.000 0.713 84 K HN 0.091 nan 8.250 nan 0.000 0.439 85 S N -0.214 115.399 115.700 -0.145 0.000 2.383 85 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 85 S C 1.180 175.598 174.600 -0.302 0.000 1.030 85 S CA 1.502 59.532 58.200 -0.283 0.000 1.002 85 S CB -0.389 62.490 63.200 -0.536 0.000 0.829 85 S HN 0.513 nan 8.310 nan 0.000 0.467 86 H N -1.300 117.799 119.070 0.048 0.000 2.529 86 H HA 0.289 4.845 4.556 -0.000 0.000 0.277 86 H C 0.291 175.631 175.328 0.021 0.000 1.004 86 H CA -0.188 55.875 56.048 0.024 0.000 1.167 86 H CB 0.180 29.944 29.762 0.003 0.000 1.445 86 H HN 0.378 nan 8.280 nan 0.000 0.554 87 H N 1.726 120.816 119.070 0.033 0.000 2.502 87 H HA 0.087 4.643 4.556 -0.000 0.000 0.327 87 H C -1.225 174.093 175.328 -0.017 0.000 1.099 87 H CA -2.321 53.714 56.048 -0.021 0.000 1.323 87 H CB 1.466 31.202 29.762 -0.044 0.000 1.450 87 H HN 0.029 nan 8.280 nan 0.000 0.502 88 P HA -0.155 nan 4.420 nan 0.000 0.221 88 P C -0.398 177.085 177.300 0.306 0.000 1.150 88 P CA 0.915 64.085 63.100 0.117 0.000 0.800 88 P CB 0.319 32.024 31.700 0.007 0.000 0.787 89 Y N 0.698 121.211 120.300 0.354 0.000 2.336 89 Y HA 0.114 4.664 4.550 -0.000 0.000 0.331 89 Y C 2.204 178.121 175.900 0.028 0.000 1.211 89 Y CA -1.152 57.024 58.100 0.127 0.000 1.346 89 Y CB 0.071 38.541 38.460 0.017 0.000 1.271 89 Y HN -0.078 nan 8.280 nan 0.000 0.538 90 Q N 0.854 120.741 119.800 0.145 0.000 2.096 90 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 90 Q C 0.685 176.698 176.000 0.022 0.000 0.982 90 Q CA 1.932 57.767 55.803 0.054 0.000 0.850 90 Q CB -0.063 28.677 28.738 0.003 0.000 0.901 90 Q HN 0.679 nan 8.270 nan 0.000 0.422 91 T N 1.233 115.789 114.554 0.004 0.000 3.428 91 T HA 0.290 4.640 4.350 -0.000 0.000 0.301 91 T C -2.726 171.957 174.700 -0.028 0.000 1.323 91 T CA -1.637 60.450 62.100 -0.023 0.000 1.647 91 T CB 0.888 69.739 68.868 -0.029 0.000 0.871 91 T HN -0.086 nan 8.240 nan 0.000 0.627 92 P HA 0.233 nan 4.420 nan 0.000 0.272 92 P C -0.153 177.112 177.300 -0.057 0.000 1.223 92 P CA -0.294 62.711 63.100 -0.159 0.000 0.784 92 P CB 0.757 32.003 31.700 -0.757 0.000 0.923 93 E N 2.028 122.243 120.200 0.026 0.000 2.417 93 E HA 0.143 4.493 4.350 -0.000 0.000 0.261 93 E C -0.991 175.628 176.600 0.031 0.000 1.000 93 E CA 0.011 56.443 56.400 0.054 0.000 0.919 93 E CB -0.012 29.754 29.700 0.111 0.000 0.955 93 E HN 0.390 nan 8.360 nan 0.000 0.455 94 L N 6.683 127.923 121.223 0.029 0.000 2.617 94 L HA 0.357 4.697 4.340 -0.000 0.000 0.259 94 L C -1.159 175.730 176.870 0.032 0.000 0.995 94 L CA -0.279 54.579 54.840 0.030 0.000 0.899 94 L CB 0.852 42.921 42.059 0.016 0.000 1.181 94 L HN 0.496 nan 8.230 nan 0.000 0.437 95 L N 3.393 124.639 121.223 0.039 0.000 2.410 95 L HA 0.645 4.984 4.340 -0.000 0.000 0.270 95 L C -0.641 176.252 176.870 0.038 0.000 0.983 95 L CA -0.948 53.913 54.840 0.036 0.000 0.822 95 L CB 2.812 44.894 42.059 0.038 0.000 1.285 95 L HN 0.103 nan 8.230 nan 0.000 0.409 96 V N 4.416 124.350 119.914 0.034 0.000 2.370 96 V HA 0.425 4.545 4.120 -0.000 0.000 0.279 96 V C 0.028 176.143 176.094 0.035 0.000 1.029 96 V CA -0.413 61.909 62.300 0.036 0.000 0.870 96 V CB 1.564 33.406 31.823 0.032 0.000 0.984 96 V HN 0.489 nan 8.190 nan 0.000 0.451 97 L N 7.695 128.941 121.223 0.039 0.000 2.295 97 L HA 0.537 4.877 4.340 -0.000 0.000 0.285 97 L C -2.270 174.625 176.870 0.042 0.000 1.035 97 L CA -1.740 53.123 54.840 0.038 0.000 0.806 97 L CB 2.183 44.265 42.059 0.039 0.000 1.214 97 L HN 0.412 nan 8.230 nan 0.000 0.426 98 P HA 0.149 nan 4.420 nan 0.000 0.286 98 P C -0.616 176.714 177.300 0.051 0.000 1.269 98 P CA -0.324 62.801 63.100 0.043 0.000 0.787 98 P CB 1.662 33.383 31.700 0.036 0.000 0.920 99 V N 4.166 124.116 119.914 0.059 0.000 2.488 99 V HA 0.108 4.228 4.120 -0.000 0.000 0.277 99 V C 1.767 177.907 176.094 0.076 0.000 1.046 99 V CA 0.477 62.819 62.300 0.071 0.000 0.986 99 V CB 0.568 32.439 31.823 0.081 0.000 0.989 99 V HN 0.716 nan 8.190 nan 0.000 0.475 100 T N 0.468 115.076 114.554 0.090 0.000 3.022 100 T HA 0.240 4.590 4.350 -0.000 0.000 0.250 100 T C 0.290 175.100 174.700 0.183 0.000 1.060 100 T CA 0.251 62.413 62.100 0.104 0.000 1.013 100 T CB 0.007 68.922 68.868 0.079 0.000 0.982 100 T HN 0.724 nan 8.240 nan 0.000 0.508 101 H N -0.998 118.097 119.070 0.041 0.000 2.950 101 H HA 0.606 5.162 4.556 -0.000 0.000 0.307 101 H C -0.633 174.729 175.328 0.057 0.000 1.403 101 H CA 0.075 56.149 56.048 0.044 0.000 1.145 101 H CB 1.402 31.183 29.762 0.033 0.000 1.844 101 H HN 0.435 nan 8.280 nan 0.000 0.515 102 G N 0.788 109.280 108.800 -0.512 0.000 2.356 102 G HA2 0.312 4.272 3.960 -0.000 0.000 0.294 102 G HA3 0.312 4.272 3.960 -0.000 0.000 0.294 102 G C -1.599 173.130 174.900 -0.286 0.000 1.423 102 G CA -0.609 44.356 45.100 -0.224 0.000 0.806 102 G HN 0.700 nan 8.290 nan 0.000 0.527 103 D N -0.435 119.916 120.400 -0.082 0.000 2.425 103 D HA 0.400 5.040 4.640 -0.000 0.000 0.247 103 D C 1.776 178.084 176.300 0.013 0.000 1.147 103 D CA 0.745 54.727 54.000 -0.030 0.000 0.879 103 D CB 1.010 41.831 40.800 0.035 0.000 1.179 103 D HN 0.249 nan 8.370 nan 0.000 0.456 104 T N 2.538 117.085 114.554 -0.010 0.000 2.684 104 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 104 T C 1.083 175.817 174.700 0.057 0.000 1.036 104 T CA 1.243 63.352 62.100 0.015 0.000 1.148 104 T CB -0.174 68.704 68.868 0.016 0.000 0.863 104 T HN 0.489 nan 8.240 nan 0.000 0.436 105 D N -0.137 120.307 120.400 0.073 0.000 2.117 105 D HA -0.053 4.587 4.640 -0.000 0.000 0.198 105 D C 1.730 178.116 176.300 0.143 0.000 0.982 105 D CA 0.854 54.908 54.000 0.090 0.000 0.828 105 D CB -0.420 40.424 40.800 0.074 0.000 0.967 105 D HN 0.469 nan 8.370 nan 0.000 0.464 106 Y N 1.267 121.597 120.300 0.050 0.000 2.181 106 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 106 Y C 2.261 178.278 175.900 0.195 0.000 1.146 106 Y CA 1.257 59.416 58.100 0.100 0.000 1.164 106 Y CB -0.169 38.310 38.460 0.033 0.000 0.982 106 Y HN -0.098 nan 8.280 nan 0.000 0.515 107 L N -1.033 120.263 121.223 0.123 0.000 2.141 107 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 107 L C 2.490 179.355 176.870 -0.008 0.000 1.094 107 L CA 1.276 56.138 54.840 0.036 0.000 0.763 107 L CB -0.604 41.487 42.059 0.053 0.000 0.908 107 L HN 0.133 nan 8.230 nan 0.000 0.437 108 S N -0.768 114.949 115.700 0.028 0.000 2.359 108 S HA -0.257 4.212 4.470 -0.000 0.000 0.224 108 S C 1.529 176.132 174.600 0.005 0.000 1.035 108 S CA 1.662 59.873 58.200 0.018 0.000 1.018 108 S CB -0.494 62.731 63.200 0.041 0.000 0.876 108 S HN 0.607 nan 8.310 nan 0.000 0.448 109 W N 2.207 123.408 121.300 -0.164 0.000 2.358 109 W HA -0.043 4.617 4.660 -0.000 0.000 0.303 109 W C 1.909 178.285 176.519 -0.238 0.000 1.208 109 W CA 0.980 58.210 57.345 -0.191 0.000 1.274 109 W CB -0.465 28.865 29.460 -0.217 0.000 1.138 109 W HN 0.261 nan 8.180 nan 0.000 0.515 110 L N 1.293 122.321 121.223 -0.325 0.000 2.017 110 L HA -0.274 4.066 4.340 -0.000 0.000 0.208 110 L C 2.159 178.781 176.870 -0.414 0.000 1.073 110 L CA 2.132 56.650 54.840 -0.536 0.000 0.745 110 L CB -0.859 41.054 42.059 -0.243 0.000 0.894 110 L HN -0.038 nan 8.230 nan 0.000 0.432 111 N N 0.681 119.242 118.700 -0.232 0.000 2.069 111 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 111 N C 1.817 177.206 175.510 -0.200 0.000 1.031 111 N CA 1.707 54.662 53.050 -0.159 0.000 0.852 111 N CB -0.590 37.847 38.487 -0.083 0.000 1.018 111 N HN 0.512 nan 8.380 nan 0.000 0.423 112 A N 0.371 123.046 122.820 -0.242 0.000 2.019 112 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 112 A C 2.404 179.781 177.584 -0.345 0.000 1.164 112 A CA 1.449 53.342 52.037 -0.240 0.000 0.644 112 A CB -0.567 18.316 19.000 -0.196 0.000 0.805 112 A HN 0.255 nan 8.150 nan 0.000 0.449 113 S N -0.220 115.133 115.700 -0.579 0.000 2.419 113 S HA -0.020 4.450 4.470 -0.000 0.000 0.233 113 S C 1.346 175.715 174.600 -0.386 0.000 1.016 113 S CA 0.758 58.593 58.200 -0.609 0.000 0.974 113 S CB -0.148 62.467 63.200 -0.975 0.000 0.786 113 S HN 0.411 nan 8.310 nan 0.000 0.492 114 L N 1.185 122.209 121.223 -0.332 0.000 2.599 114 L HA 0.237 4.577 4.340 -0.000 0.000 0.230 114 L C 1.040 177.770 176.870 -0.235 0.000 1.141 114 L CA 0.801 55.449 54.840 -0.321 0.000 0.877 114 L CB -0.910 40.971 42.059 -0.296 0.000 1.009 114 L HN 0.197 nan 8.230 nan 0.000 0.447 115 R N 0.000 120.395 120.500 -0.174 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.033 56.100 -0.111 0.000 0.921 115 R CB 0.000 30.250 30.300 -0.083 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535