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 1pyb_1_A DATA FIRST_RESID 5 DATA SEQUENCE ALIGIEDFLK VDLRVAKVLS AERVEGSEKL LKLTLSLGDE ERTVVAGIAK DATA SEQUENCE YYTPEELVGK KIVIVANLKP RKIFGIESQG MILAASDGEN LSVIVPDRDV DATA SEQUENCE KEGAKLS 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.588 177.584 0.007 0.000 1.274 5 A CA 0.000 52.041 52.037 0.007 0.000 0.836 5 A CB 0.000 19.003 19.000 0.004 0.000 0.831 6 L N -0.026 121.203 121.223 0.010 0.000 2.469 6 L HA 0.501 4.841 4.340 -0.000 0.000 0.256 6 L C -0.546 176.330 176.870 0.011 0.000 1.006 6 L CA -0.756 54.090 54.840 0.010 0.000 0.832 6 L CB 2.089 44.156 42.059 0.013 0.000 1.421 6 L HN 0.687 nan 8.230 nan 0.000 0.410 7 I N 1.907 122.483 120.570 0.009 0.000 2.755 7 I HA -0.027 4.143 4.170 -0.000 0.000 0.303 7 I C 1.271 177.399 176.117 0.019 0.000 1.168 7 I CA 0.363 61.667 61.300 0.008 0.000 1.588 7 I CB -0.233 37.770 38.000 0.006 0.000 1.509 7 I HN 0.773 nan 8.210 nan 0.000 0.734 8 G N 5.719 114.533 108.800 0.023 0.000 3.356 8 G HA2 0.125 4.085 3.960 -0.000 0.000 0.239 8 G HA3 0.125 4.085 3.960 -0.000 0.000 0.239 8 G C 1.122 176.066 174.900 0.074 0.000 1.252 8 G CA -0.197 44.934 45.100 0.052 0.000 1.611 8 G HN 0.642 nan 8.290 nan 0.000 0.580 9 I N -0.299 120.302 120.570 0.052 0.000 2.094 9 I HA -0.157 4.013 4.170 -0.000 0.000 0.234 9 I C 2.613 178.793 176.117 0.104 0.000 1.063 9 I CA 1.296 62.634 61.300 0.064 0.000 1.328 9 I CB -0.144 37.878 38.000 0.036 0.000 1.058 9 I HN 0.273 nan 8.210 nan 0.000 0.400 10 E N 0.884 121.127 120.200 0.071 0.000 2.110 10 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 10 E C 1.696 178.338 176.600 0.069 0.000 0.988 10 E CA 1.659 58.096 56.400 0.061 0.000 0.804 10 E CB -0.205 29.517 29.700 0.036 0.000 0.745 10 E HN 0.517 nan 8.360 nan 0.000 0.458 11 D N 0.246 120.693 120.400 0.078 0.000 2.133 11 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 11 D C 1.536 177.900 176.300 0.108 0.000 0.997 11 D CA 0.978 55.024 54.000 0.077 0.000 0.840 11 D CB -0.174 40.672 40.800 0.076 0.000 0.947 11 D HN 0.082 nan 8.370 nan 0.000 0.452 12 F N 0.927 120.877 119.950 -0.001 0.000 2.146 12 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 12 F C 1.787 177.586 175.800 -0.001 0.000 1.096 12 F CA 1.027 59.027 58.000 -0.000 0.000 1.275 12 F CB -0.187 38.812 39.000 -0.000 0.000 1.008 12 F HN -0.071 nan 8.300 nan 0.000 0.480 13 L N 0.005 121.249 121.223 0.034 0.000 2.083 13 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 13 L C 2.285 179.094 176.870 -0.101 0.000 1.083 13 L CA 1.534 56.343 54.840 -0.051 0.000 0.752 13 L CB -0.686 41.389 42.059 0.026 0.000 0.899 13 L HN 0.107 nan 8.230 nan 0.000 0.433 14 K N -0.349 120.012 120.400 -0.065 0.000 2.211 14 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 14 K C 0.677 177.217 176.600 -0.099 0.000 1.050 14 K CA 0.496 56.747 56.287 -0.061 0.000 0.945 14 K CB 0.027 32.511 32.500 -0.026 0.000 0.732 14 K HN 0.085 nan 8.250 nan 0.000 0.451 15 V N 3.744 123.561 119.914 -0.161 0.000 2.223 15 V HA -0.003 4.117 4.120 -0.000 0.000 0.249 15 V C -0.325 175.617 176.094 -0.253 0.000 1.233 15 V CA -0.121 62.067 62.300 -0.187 0.000 1.131 15 V CB -0.109 31.600 31.823 -0.189 0.000 1.298 15 V HN 0.170 nan 8.190 nan 0.000 0.498 16 D N 5.245 125.546 120.400 -0.165 0.000 2.380 16 D HA 0.088 4.728 4.640 -0.000 0.000 0.270 16 D C 0.020 176.241 176.300 -0.132 0.000 1.363 16 D CA 0.401 54.314 54.000 -0.145 0.000 1.057 16 D CB 0.752 41.497 40.800 -0.091 0.000 1.096 16 D HN 0.412 nan 8.370 nan 0.000 0.524 17 L N 3.171 124.292 121.223 -0.169 0.000 2.276 17 L HA 0.374 4.714 4.340 -0.000 0.000 0.286 17 L C 0.793 177.619 176.870 -0.074 0.000 1.061 17 L CA -0.311 54.460 54.840 -0.115 0.000 0.807 17 L CB 0.936 42.919 42.059 -0.127 0.000 1.177 17 L HN 0.030 nan 8.230 nan 0.000 0.429 18 R N 2.369 122.840 120.500 -0.048 0.000 2.686 18 R HA 0.601 4.941 4.340 -0.000 0.000 0.283 18 R C -1.219 175.068 176.300 -0.022 0.000 0.978 18 R CA -0.901 55.179 56.100 -0.033 0.000 0.897 18 R CB 2.787 33.068 30.300 -0.032 0.000 1.192 18 R HN 0.264 nan 8.270 nan 0.000 0.457 19 V N 1.864 121.769 119.914 -0.015 0.000 2.509 19 V HA 0.688 4.808 4.120 -0.000 0.000 0.284 19 V C -0.104 175.982 176.094 -0.013 0.000 1.047 19 V CA -0.157 62.136 62.300 -0.011 0.000 0.952 19 V CB 1.442 33.262 31.823 -0.005 0.000 0.988 19 V HN 0.951 nan 8.190 nan 0.000 0.469 20 A N 5.068 127.879 122.820 -0.014 0.000 2.549 20 A HA 0.738 5.058 4.320 -0.000 0.000 0.297 20 A C -0.867 176.708 177.584 -0.015 0.000 1.061 20 A CA -0.941 51.088 52.037 -0.014 0.000 0.690 20 A CB 1.533 20.524 19.000 -0.015 0.000 1.287 20 A HN 0.737 nan 8.150 nan 0.000 0.402 21 K N 0.864 121.256 120.400 -0.012 0.000 2.172 21 K HA 0.510 4.830 4.320 -0.000 0.000 0.276 21 K C -0.818 175.774 176.600 -0.013 0.000 1.013 21 K CA -0.661 55.619 56.287 -0.012 0.000 0.913 21 K CB 1.961 34.456 32.500 -0.008 0.000 1.055 21 K HN 0.337 nan 8.250 nan 0.000 0.461 22 V N 5.578 125.483 119.914 -0.015 0.000 2.370 22 V HA -0.004 4.116 4.120 -0.000 0.000 0.257 22 V C 1.518 177.607 176.094 -0.008 0.000 1.064 22 V CA 0.060 62.352 62.300 -0.014 0.000 0.975 22 V CB -0.127 31.685 31.823 -0.019 0.000 1.067 22 V HN 0.756 nan 8.190 nan 0.000 0.485 23 L N 3.471 124.690 121.223 -0.006 0.000 2.083 23 L HA -0.034 4.306 4.340 -0.000 0.000 0.209 23 L C 1.012 177.881 176.870 -0.002 0.000 1.083 23 L CA 1.261 56.099 54.840 -0.004 0.000 0.752 23 L CB -0.161 41.896 42.059 -0.003 0.000 0.899 23 L HN 0.869 nan 8.230 nan 0.000 0.433 24 S N -2.376 113.323 115.700 -0.001 0.000 2.655 24 S HA 0.726 5.196 4.470 -0.000 0.000 0.266 24 S C -1.097 173.504 174.600 0.002 0.000 1.149 24 S CA -0.585 57.615 58.200 0.001 0.000 0.818 24 S CB 1.980 65.182 63.200 0.002 0.000 1.130 24 S HN 0.047 nan 8.310 nan 0.000 0.476 25 A N 0.661 123.484 122.820 0.005 0.000 2.385 25 A HA 0.710 5.030 4.320 -0.000 0.000 0.290 25 A C -0.418 177.171 177.584 0.009 0.000 1.094 25 A CA -0.673 51.369 52.037 0.007 0.000 0.729 25 A CB 0.623 19.629 19.000 0.011 0.000 1.194 25 A HN 0.703 nan 8.150 nan 0.000 0.442 26 E N 1.805 122.010 120.200 0.008 0.000 2.342 26 E HA 0.551 4.901 4.350 -0.000 0.000 0.257 26 E C -0.145 176.462 176.600 0.011 0.000 1.150 26 E CA -0.703 55.702 56.400 0.009 0.000 0.926 26 E CB 0.929 30.634 29.700 0.008 0.000 1.074 26 E HN 0.682 nan 8.360 nan 0.000 0.449 27 R N -0.392 120.114 120.500 0.011 0.000 2.698 27 R HA 0.519 4.859 4.340 -0.000 0.000 0.275 27 R C -1.231 175.075 176.300 0.011 0.000 1.001 27 R CA -0.729 55.378 56.100 0.012 0.000 0.896 27 R CB 0.418 30.725 30.300 0.012 0.000 1.218 27 R HN 0.299 nan 8.270 nan 0.000 0.462 28 V N 0.577 120.498 119.914 0.011 0.000 3.211 28 V HA 0.363 4.483 4.120 -0.000 0.000 0.319 28 V C 0.400 176.499 176.094 0.009 0.000 1.096 28 V CA -1.052 61.254 62.300 0.010 0.000 1.029 28 V CB 1.568 33.398 31.823 0.011 0.000 1.137 28 V HN 0.682 nan 8.190 nan 0.000 0.453 29 E N 1.297 121.502 120.200 0.008 0.000 2.070 29 E HA 0.440 4.790 4.350 -0.000 0.000 0.282 29 E C 0.968 177.571 176.600 0.006 0.000 1.104 29 E CA 0.707 57.111 56.400 0.007 0.000 0.876 29 E CB 0.546 30.250 29.700 0.006 0.000 1.055 29 E HN 0.981 nan 8.360 nan 0.000 0.401 30 G N 3.578 112.382 108.800 0.007 0.000 3.909 30 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.218 30 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.218 30 G C 0.456 175.360 174.900 0.006 0.000 1.404 30 G CA 0.075 45.178 45.100 0.006 0.000 0.905 30 G HN 0.707 nan 8.290 nan 0.000 0.589 31 S N 2.502 118.206 115.700 0.006 0.000 2.673 31 S HA 0.377 4.846 4.470 -0.000 0.000 0.308 31 S C 0.379 174.985 174.600 0.009 0.000 1.246 31 S CA 0.868 59.072 58.200 0.006 0.000 1.077 31 S CB 0.822 64.025 63.200 0.005 0.000 0.814 31 S HN 0.758 nan 8.310 nan 0.000 0.503 32 E N 2.223 122.428 120.200 0.009 0.000 2.416 32 E HA 0.153 4.503 4.350 -0.000 0.000 0.254 32 E C 0.205 176.815 176.600 0.017 0.000 1.241 32 E CA -0.634 55.774 56.400 0.014 0.000 0.969 32 E CB 0.169 29.878 29.700 0.014 0.000 0.999 32 E HN 0.674 nan 8.360 nan 0.000 0.481 33 K N -0.174 120.240 120.400 0.025 0.000 3.088 33 K HA -0.209 4.111 4.320 -0.000 0.000 0.273 33 K C 0.629 177.244 176.600 0.025 0.000 1.111 33 K CA 0.473 56.776 56.287 0.028 0.000 0.803 33 K CB -1.805 30.708 32.500 0.022 0.000 1.226 33 K HN 0.324 nan 8.250 nan 0.000 0.485 34 L N -2.130 119.107 121.223 0.024 0.000 2.650 34 L HA 0.133 4.473 4.340 -0.000 0.000 0.235 34 L C 0.677 177.560 176.870 0.021 0.000 1.149 34 L CA 0.579 55.432 54.840 0.020 0.000 0.887 34 L CB -0.140 41.929 42.059 0.018 0.000 1.021 34 L HN 0.145 nan 8.230 nan 0.000 0.441 35 L N 1.843 123.081 121.223 0.025 0.000 2.546 35 L HA 0.023 4.363 4.340 -0.000 0.000 0.272 35 L C 0.378 177.258 176.870 0.016 0.000 1.327 35 L CA 0.440 55.294 54.840 0.023 0.000 1.199 35 L CB -0.884 41.193 42.059 0.030 0.000 1.401 35 L HN 0.321 nan 8.230 nan 0.000 0.440 36 K N 3.741 124.150 120.400 0.014 0.000 2.110 36 K HA 0.269 4.589 4.320 -0.000 0.000 0.260 36 K C -0.313 176.291 176.600 0.006 0.000 1.126 36 K CA -0.115 56.178 56.287 0.011 0.000 1.005 36 K CB 0.201 32.707 32.500 0.011 0.000 1.336 36 K HN 0.477 nan 8.250 nan 0.000 0.369 37 L N 3.034 124.259 121.223 0.003 0.000 2.361 37 L HA 0.079 4.419 4.340 -0.000 0.000 0.278 37 L C 0.805 177.673 176.870 -0.004 0.000 1.113 37 L CA -0.339 54.499 54.840 -0.003 0.000 0.849 37 L CB 0.309 42.362 42.059 -0.010 0.000 1.155 37 L HN 0.502 nan 8.230 nan 0.000 0.452 38 T N 2.136 116.688 114.554 -0.003 0.000 2.992 38 T HA 0.446 4.796 4.350 -0.000 0.000 0.299 38 T C 0.003 174.699 174.700 -0.007 0.000 1.027 38 T CA -0.667 61.431 62.100 -0.004 0.000 1.001 38 T CB -0.313 68.554 68.868 -0.002 0.000 1.005 38 T HN 0.286 nan 8.240 nan 0.000 0.599 39 L N 3.393 124.611 121.223 -0.009 0.000 2.367 39 L HA 0.356 4.696 4.340 -0.000 0.000 0.275 39 L C 0.827 177.691 176.870 -0.010 0.000 1.129 39 L CA -0.578 54.256 54.840 -0.011 0.000 0.839 39 L CB 0.765 42.816 42.059 -0.013 0.000 1.133 39 L HN 0.756 nan 8.230 nan 0.000 0.453 40 S N 3.928 119.622 115.700 -0.010 0.000 2.488 40 S HA 0.454 4.924 4.470 -0.000 0.000 0.310 40 S C -0.216 174.378 174.600 -0.010 0.000 1.093 40 S CA -0.789 57.406 58.200 -0.009 0.000 1.129 40 S CB 0.240 63.436 63.200 -0.007 0.000 0.989 40 S HN 0.517 nan 8.310 nan 0.000 0.479 41 L N 4.196 125.413 121.223 -0.011 0.000 2.480 41 L HA 0.389 4.729 4.340 -0.000 0.000 0.243 41 L C 1.609 178.473 176.870 -0.011 0.000 1.315 41 L CA 0.099 54.932 54.840 -0.012 0.000 1.231 41 L CB -1.217 40.833 42.059 -0.014 0.000 1.444 41 L HN 1.110 nan 8.230 nan 0.000 0.409 42 G N 0.834 109.629 108.800 -0.009 0.000 4.610 42 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.323 42 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.323 42 G C 0.776 175.672 174.900 -0.007 0.000 1.377 42 G CA 0.554 45.649 45.100 -0.007 0.000 1.023 42 G HN 0.487 nan 8.290 nan 0.000 0.755 43 D N 1.826 122.222 120.400 -0.007 0.000 2.380 43 D HA 0.145 4.785 4.640 -0.000 0.000 0.212 43 D C 0.901 177.197 176.300 -0.007 0.000 1.021 43 D CA 0.461 54.458 54.000 -0.006 0.000 0.884 43 D CB 0.491 41.287 40.800 -0.006 0.000 1.001 43 D HN 0.644 nan 8.370 nan 0.000 0.506 44 E N 1.351 121.546 120.200 -0.008 0.000 2.319 44 E HA 0.326 4.676 4.350 -0.000 0.000 0.268 44 E C -0.340 176.255 176.600 -0.008 0.000 1.050 44 E CA -0.063 56.332 56.400 -0.009 0.000 0.878 44 E CB 1.354 31.047 29.700 -0.011 0.000 1.066 44 E HN 0.037 nan 8.360 nan 0.000 0.406 45 E N 2.022 122.217 120.200 -0.008 0.000 2.241 45 E HA 0.402 4.752 4.350 -0.000 0.000 0.263 45 E C -0.852 175.744 176.600 -0.007 0.000 0.882 45 E CA -0.528 55.868 56.400 -0.007 0.000 0.769 45 E CB 1.997 31.694 29.700 -0.005 0.000 1.185 45 E HN 0.233 nan 8.360 nan 0.000 0.415 46 R N 0.667 121.162 120.500 -0.007 0.000 2.771 46 R HA 0.476 4.816 4.340 -0.000 0.000 0.274 46 R C -0.744 175.553 176.300 -0.005 0.000 0.987 46 R CA -0.879 55.217 56.100 -0.007 0.000 0.908 46 R CB 2.127 32.422 30.300 -0.009 0.000 1.213 46 R HN 0.525 nan 8.270 nan 0.000 0.468 47 T N -1.284 113.268 114.554 -0.003 0.000 2.829 47 T HA 0.625 4.975 4.350 -0.000 0.000 0.282 47 T C -0.239 174.461 174.700 0.001 0.000 0.990 47 T CA -0.687 61.413 62.100 -0.000 0.000 1.028 47 T CB 1.361 70.231 68.868 0.002 0.000 0.951 47 T HN 0.180 nan 8.240 nan 0.000 0.460 48 V N 3.131 123.046 119.914 0.001 0.000 2.668 48 V HA 0.391 4.511 4.120 -0.000 0.000 0.304 48 V C -0.247 175.851 176.094 0.007 0.000 1.071 48 V CA -1.006 61.296 62.300 0.004 0.000 0.894 48 V CB 2.112 33.934 31.823 -0.001 0.000 1.008 48 V HN 0.919 nan 8.190 nan 0.000 0.425 49 V N 3.847 123.769 119.914 0.014 0.000 2.461 49 V HA 0.717 4.837 4.120 -0.000 0.000 0.275 49 V C 0.620 176.725 176.094 0.018 0.000 1.047 49 V CA -0.137 62.173 62.300 0.017 0.000 0.955 49 V CB 1.454 33.292 31.823 0.024 0.000 0.988 49 V HN 1.018 nan 8.190 nan 0.000 0.471 50 A N 3.898 126.728 122.820 0.017 0.000 2.304 50 A HA 0.741 5.061 4.320 -0.000 0.000 0.323 50 A C 1.073 178.676 177.584 0.031 0.000 1.195 50 A CA 0.130 52.179 52.037 0.019 0.000 0.826 50 A CB 1.332 20.337 19.000 0.009 0.000 1.184 50 A HN 0.914 nan 8.150 nan 0.000 0.496 51 G N 1.297 110.117 108.800 0.034 0.000 2.616 51 G HA2 0.153 4.113 3.960 -0.000 0.000 0.215 51 G HA3 0.153 4.113 3.960 -0.000 0.000 0.215 51 G C 0.662 175.600 174.900 0.063 0.000 1.284 51 G CA 0.511 45.635 45.100 0.040 0.000 0.823 51 G HN 1.149 nan 8.290 nan 0.000 0.569 52 I N 0.641 121.260 120.570 0.083 0.000 6.400 52 I HA -0.223 3.947 4.170 -0.000 0.000 0.126 52 I C 0.940 177.145 176.117 0.147 0.000 1.494 52 I CA -0.146 61.243 61.300 0.148 0.000 2.484 52 I CB -1.393 36.733 38.000 0.210 0.000 2.837 52 I HN 0.358 nan 8.210 nan 0.000 0.286 53 A N 6.858 129.741 122.820 0.105 0.000 2.701 53 A HA 0.064 4.384 4.320 -0.000 0.000 0.290 53 A C 1.405 179.060 177.584 0.119 0.000 1.534 53 A CA 0.768 52.855 52.037 0.084 0.000 1.137 53 A CB -0.442 18.585 19.000 0.045 0.000 1.032 53 A HN 0.768 nan 8.150 nan 0.000 0.580 54 K N -0.109 120.358 120.400 0.112 0.000 2.960 54 K HA -0.287 4.033 4.320 -0.000 0.000 0.259 54 K C 0.231 176.909 176.600 0.131 0.000 1.025 54 K CA 1.487 57.832 56.287 0.098 0.000 0.756 54 K CB -1.544 30.994 32.500 0.063 0.000 1.221 54 K HN 0.842 nan 8.250 nan 0.000 0.483 55 Y N -0.665 119.645 120.300 0.016 0.000 2.503 55 Y HA 0.129 4.679 4.550 0.000 0.000 0.277 55 Y C -0.015 175.763 175.900 -0.204 0.000 1.102 55 Y CA 0.334 58.387 58.100 -0.078 0.000 1.261 55 Y CB 0.753 39.199 38.460 -0.024 0.000 1.096 55 Y HN 0.119 nan 8.280 nan 0.000 0.546 56 Y N 0.435 120.750 120.300 0.024 0.000 2.329 56 Y HA 0.293 4.843 4.550 -0.000 0.000 0.328 56 Y C 0.215 176.104 175.900 -0.017 0.000 0.992 56 Y CA -1.408 56.668 58.100 -0.040 0.000 1.151 56 Y CB 1.000 39.466 38.460 0.010 0.000 1.150 56 Y HN -0.129 nan 8.280 nan 0.000 0.450 57 T N 1.367 115.977 114.554 0.093 0.000 2.926 57 T HA 0.069 4.419 4.350 -0.000 0.000 0.307 57 T C -1.621 173.124 174.700 0.075 0.000 1.059 57 T CA -1.463 60.673 62.100 0.060 0.000 1.122 57 T CB 1.290 70.168 68.868 0.018 0.000 0.972 57 T HN 0.428 nan 8.240 nan 0.000 0.545 58 P HA -0.139 nan 4.420 nan 0.000 0.218 58 P C 1.091 178.409 177.300 0.030 0.000 1.148 58 P CA 1.179 64.302 63.100 0.038 0.000 0.822 58 P CB 0.232 31.948 31.700 0.028 0.000 0.784 59 E N 0.087 120.303 120.200 0.027 0.000 2.077 59 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 59 E C 2.151 178.766 176.600 0.025 0.000 0.989 59 E CA 1.174 57.586 56.400 0.020 0.000 0.800 59 E CB -0.291 29.417 29.700 0.014 0.000 0.746 59 E HN 0.230 nan 8.360 nan 0.000 0.452 60 E N 0.930 121.154 120.200 0.040 0.000 2.152 60 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 60 E C 1.869 178.495 176.600 0.044 0.000 0.983 60 E CA 0.622 57.054 56.400 0.053 0.000 0.818 60 E CB -0.077 29.679 29.700 0.093 0.000 0.758 60 E HN 0.197 nan 8.360 nan 0.000 0.467 61 L N -0.091 121.155 121.223 0.038 0.000 2.201 61 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 61 L C 0.460 177.328 176.870 -0.003 0.000 1.105 61 L CA 0.104 54.945 54.840 0.001 0.000 0.775 61 L CB -0.146 41.913 42.059 -0.001 0.000 0.913 61 L HN -0.069 nan 8.230 nan 0.000 0.440 62 V N 1.380 121.298 119.914 0.006 0.000 2.409 62 V HA 0.229 4.349 4.120 -0.000 0.000 0.270 62 V C 1.187 177.282 176.094 0.002 0.000 1.019 62 V CA 1.061 63.363 62.300 0.003 0.000 1.066 62 V CB -0.077 31.749 31.823 0.006 0.000 1.021 62 V HN 0.628 nan 8.190 nan 0.000 0.476 63 G N 4.074 112.873 108.800 -0.003 0.000 2.195 63 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.224 63 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.224 63 G C 0.369 175.265 174.900 -0.006 0.000 0.990 63 G CA 0.119 45.217 45.100 -0.003 0.000 0.639 63 G HN 0.666 nan 8.290 nan 0.000 0.514 64 K N 1.494 121.887 120.400 -0.012 0.000 2.368 64 K HA 0.401 4.721 4.320 -0.000 0.000 0.282 64 K C 0.049 176.633 176.600 -0.026 0.000 1.035 64 K CA -0.216 56.058 56.287 -0.022 0.000 0.973 64 K CB 0.171 32.645 32.500 -0.043 0.000 0.957 64 K HN 0.224 nan 8.250 nan 0.000 0.474 65 K N 5.701 126.088 120.400 -0.021 0.000 2.268 65 K HA 0.305 4.625 4.320 -0.000 0.000 0.276 65 K C -0.450 176.134 176.600 -0.026 0.000 1.080 65 K CA -0.221 56.054 56.287 -0.019 0.000 0.910 65 K CB 0.647 33.141 32.500 -0.009 0.000 1.163 65 K HN 0.445 nan 8.250 nan 0.000 0.465 66 I N 1.555 122.106 120.570 -0.031 0.000 2.797 66 I HA 0.314 4.484 4.170 -0.000 0.000 0.307 66 I C -0.237 175.867 176.117 -0.023 0.000 1.033 66 I CA -1.562 59.717 61.300 -0.035 0.000 1.071 66 I CB 2.075 40.044 38.000 -0.053 0.000 1.255 66 I HN 0.142 nan 8.210 nan 0.000 0.445 67 V N 5.144 125.048 119.914 -0.017 0.000 2.407 67 V HA 0.414 4.534 4.120 -0.000 0.000 0.278 67 V C -0.255 175.830 176.094 -0.015 0.000 1.037 67 V CA -0.250 62.043 62.300 -0.011 0.000 0.900 67 V CB 1.145 32.969 31.823 0.002 0.000 0.983 67 V HN 0.365 nan 8.190 nan 0.000 0.459 68 I N 4.323 124.882 120.570 -0.019 0.000 2.647 68 I HA 0.387 4.557 4.170 -0.000 0.000 0.295 68 I C -0.144 175.956 176.117 -0.028 0.000 1.078 68 I CA -0.662 60.626 61.300 -0.021 0.000 1.048 68 I CB 2.209 40.197 38.000 -0.020 0.000 1.239 68 I HN 0.253 nan 8.210 nan 0.000 0.421 69 V N 5.538 125.435 119.914 -0.028 0.000 2.364 69 V HA 0.198 4.318 4.120 -0.000 0.000 0.252 69 V C 1.240 177.313 176.094 -0.036 0.000 1.075 69 V CA 0.290 62.567 62.300 -0.039 0.000 1.033 69 V CB -0.083 31.721 31.823 -0.032 0.000 1.116 69 V HN 1.014 nan 8.190 nan 0.000 0.488 70 A N 5.555 128.350 122.820 -0.041 0.000 1.835 70 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 70 A C 1.947 179.511 177.584 -0.033 0.000 1.199 70 A CA 1.797 53.813 52.037 -0.035 0.000 0.615 70 A CB -0.537 18.440 19.000 -0.037 0.000 0.838 70 A HN 0.871 nan 8.150 nan 0.000 0.444 71 N N 0.818 119.494 118.700 -0.040 0.000 2.627 71 N HA -0.060 4.680 4.740 -0.000 0.000 0.196 71 N C 1.143 176.633 175.510 -0.032 0.000 1.268 71 N CA 0.338 53.367 53.050 -0.036 0.000 0.904 71 N CB -0.474 37.989 38.487 -0.041 0.000 1.016 71 N HN 0.411 nan 8.380 nan 0.000 0.448 72 L N 0.144 121.349 121.223 -0.030 0.000 1.899 72 L HA 0.081 4.421 4.340 -0.000 0.000 0.220 72 L C 0.315 177.172 176.870 -0.022 0.000 1.091 72 L CA 1.619 56.445 54.840 -0.024 0.000 0.781 72 L CB -0.581 41.466 42.059 -0.019 0.000 0.886 72 L HN 0.178 nan 8.230 nan 0.000 0.430 73 K N -0.396 119.993 120.400 -0.019 0.000 2.443 73 K HA 0.267 4.587 4.320 -0.000 0.000 0.252 73 K C -1.813 174.776 176.600 -0.019 0.000 0.933 73 K CA -1.472 54.803 56.287 -0.021 0.000 0.792 73 K CB 2.476 34.964 32.500 -0.021 0.000 1.185 73 K HN 0.079 nan 8.250 nan 0.000 0.425 74 P HA -0.062 nan 4.420 nan 0.000 0.220 74 P C -0.435 176.856 177.300 -0.016 0.000 1.152 74 P CA 0.759 63.849 63.100 -0.018 0.000 0.812 74 P CB 0.705 32.394 31.700 -0.019 0.000 0.792 75 R N -1.171 119.317 120.500 -0.020 0.000 2.643 75 R HA 0.446 4.786 4.340 -0.000 0.000 0.269 75 R C -0.874 175.409 176.300 -0.029 0.000 1.037 75 R CA -0.870 55.219 56.100 -0.019 0.000 0.894 75 R CB 1.685 31.973 30.300 -0.020 0.000 1.238 75 R HN -0.285 nan 8.270 nan 0.000 0.459 76 K N 3.422 123.812 120.400 -0.018 0.000 2.227 76 K HA 0.163 4.483 4.320 -0.000 0.000 0.280 76 K C 1.548 178.103 176.600 -0.075 0.000 1.041 76 K CA -0.638 55.630 56.287 -0.030 0.000 0.905 76 K CB 0.704 33.223 32.500 0.033 0.000 1.068 76 K HN 0.600 nan 8.250 nan 0.000 0.470 77 I N 1.896 122.348 120.570 -0.198 0.000 2.300 77 I HA -0.224 3.946 4.170 -0.000 0.000 0.252 77 I C 0.742 176.707 176.117 -0.254 0.000 1.119 77 I CA 1.647 62.774 61.300 -0.287 0.000 1.384 77 I CB -1.089 36.627 38.000 -0.474 0.000 1.062 77 I HN 0.477 nan 8.210 nan 0.000 0.426 78 F N 2.250 122.200 119.950 -0.000 0.000 2.697 78 F HA 0.393 4.920 4.527 -0.000 0.000 0.297 78 F C 2.017 177.818 175.800 0.001 0.000 1.203 78 F CA 0.311 58.311 58.000 0.000 0.000 1.421 78 F CB -0.399 38.602 39.000 0.001 0.000 1.033 78 F HN 0.382 nan 8.300 nan 0.000 0.512 79 G N 0.883 109.751 108.800 0.113 0.000 2.412 79 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.252 79 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.252 79 G C 0.540 175.481 174.900 0.069 0.000 1.038 79 G CA 0.121 45.267 45.100 0.076 0.000 0.628 79 G HN 0.352 nan 8.290 nan 0.000 0.531 80 I N 1.989 122.619 120.570 0.099 0.000 2.742 80 I HA 0.054 4.224 4.170 -0.000 0.000 0.287 80 I C 0.776 176.922 176.117 0.048 0.000 1.186 80 I CA 0.376 61.720 61.300 0.074 0.000 1.417 80 I CB 0.370 38.426 38.000 0.093 0.000 1.377 80 I HN 0.218 nan 8.210 nan 0.000 0.556 81 E N 5.063 125.282 120.200 0.033 0.000 2.059 81 E HA 0.067 4.417 4.350 -0.000 0.000 0.262 81 E C -0.244 176.367 176.600 0.018 0.000 1.230 81 E CA 0.083 56.496 56.400 0.021 0.000 0.951 81 E CB 0.404 30.113 29.700 0.015 0.000 1.038 81 E HN 0.440 nan 8.360 nan 0.000 0.425 82 S N 3.720 119.430 115.700 0.015 0.000 2.652 82 S HA 0.115 4.585 4.470 -0.000 0.000 0.252 82 S C -0.405 174.196 174.600 0.002 0.000 1.219 82 S CA -0.630 57.577 58.200 0.012 0.000 1.151 82 S CB 0.520 63.733 63.200 0.021 0.000 1.080 82 S HN 0.426 nan 8.310 nan 0.000 0.481 83 Q N 2.665 122.464 119.800 -0.002 0.000 3.041 83 Q HA 0.495 4.835 4.340 -0.000 0.000 0.372 83 Q C 0.317 176.311 176.000 -0.010 0.000 1.241 83 Q CA -0.374 55.425 55.803 -0.007 0.000 1.010 83 Q CB 0.722 29.456 28.738 -0.008 0.000 1.467 83 Q HN 0.868 nan 8.270 nan 0.000 0.462 84 G N 0.801 109.596 108.800 -0.009 0.000 2.348 84 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.606 84 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.606 84 G C -1.148 173.748 174.900 -0.007 0.000 1.466 84 G CA -1.098 43.995 45.100 -0.012 0.000 0.950 84 G HN 0.040 nan 8.290 nan 0.000 0.657 85 M N 1.493 121.089 119.600 -0.007 0.000 2.113 85 M HA 0.439 4.919 4.480 -0.000 0.000 0.352 85 M C 0.579 176.876 176.300 -0.005 0.000 1.170 85 M CA -0.699 54.600 55.300 -0.002 0.000 1.053 85 M CB 0.840 33.441 32.600 0.002 0.000 1.601 85 M HN 0.438 nan 8.290 nan 0.000 0.459 86 I N 4.167 124.734 120.570 -0.005 0.000 2.441 86 I HA 0.125 4.295 4.170 -0.000 0.000 0.287 86 I C 0.140 176.254 176.117 -0.006 0.000 1.049 86 I CA -0.332 60.962 61.300 -0.011 0.000 1.381 86 I CB 0.530 38.519 38.000 -0.017 0.000 1.409 86 I HN 0.455 nan 8.210 nan 0.000 0.523 87 L N 7.177 128.397 121.223 -0.006 0.000 2.433 87 L HA 0.343 4.683 4.340 -0.000 0.000 0.284 87 L C 0.443 177.313 176.870 0.001 0.000 1.120 87 L CA -0.166 54.676 54.840 0.003 0.000 0.879 87 L CB 0.030 42.095 42.059 0.010 0.000 1.232 87 L HN 0.669 nan 8.230 nan 0.000 0.454 88 A N 3.535 126.359 122.820 0.007 0.000 2.271 88 A HA 0.728 5.048 4.320 -0.000 0.000 0.317 88 A C 0.264 177.861 177.584 0.022 0.000 1.245 88 A CA -0.533 51.512 52.037 0.012 0.000 0.857 88 A CB 1.149 20.159 19.000 0.016 0.000 1.175 88 A HN 0.728 nan 8.150 nan 0.000 0.512 89 A N 3.151 125.990 122.820 0.032 0.000 2.539 89 A HA 0.497 4.817 4.320 -0.000 0.000 0.306 89 A C 0.726 178.324 177.584 0.024 0.000 1.392 89 A CA 0.014 52.070 52.037 0.032 0.000 1.060 89 A CB -0.739 18.286 19.000 0.043 0.000 1.134 89 A HN 1.462 nan 8.150 nan 0.000 0.542 90 S N 3.455 119.160 115.700 0.008 0.000 2.701 90 S HA 0.175 4.645 4.470 -0.000 0.000 0.317 90 S C -0.087 174.502 174.600 -0.017 0.000 1.149 90 S CA -0.734 57.459 58.200 -0.011 0.000 1.052 90 S CB 0.097 63.291 63.200 -0.010 0.000 1.257 90 S HN 0.679 nan 8.310 nan 0.000 0.532 91 D N 2.869 123.251 120.400 -0.029 0.000 2.356 91 D HA 0.109 4.749 4.640 -0.000 0.000 0.258 91 D C 1.710 177.988 176.300 -0.037 0.000 1.279 91 D CA 0.037 54.022 54.000 -0.026 0.000 1.016 91 D CB 0.225 41.009 40.800 -0.028 0.000 1.107 91 D HN 0.572 nan 8.370 nan 0.000 0.544 92 G N -0.549 108.232 108.800 -0.031 0.000 2.516 92 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.221 92 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.221 92 G C 0.970 175.843 174.900 -0.045 0.000 1.107 92 G CA 1.683 46.764 45.100 -0.030 0.000 0.747 92 G HN 0.726 nan 8.290 nan 0.000 0.567 93 E N -2.587 117.569 120.200 -0.074 0.000 2.145 93 E HA -0.008 4.342 4.350 -0.000 0.000 0.199 93 E C -0.569 175.915 176.600 -0.194 0.000 1.006 93 E CA -0.534 55.806 56.400 -0.101 0.000 1.418 93 E CB -0.237 29.417 29.700 -0.077 0.000 3.464 93 E HN 0.132 nan 8.360 nan 0.000 1.000 94 N N 2.000 120.556 118.700 -0.239 0.000 2.472 94 N HA 0.332 5.072 4.740 -0.000 0.000 0.277 94 N C -0.822 174.456 175.510 -0.386 0.000 1.081 94 N CA -0.098 52.647 53.050 -0.508 0.000 0.973 94 N CB 1.333 39.601 38.487 -0.365 0.000 1.105 94 N HN 0.171 nan 8.380 nan 0.000 0.470 95 L N 1.762 122.670 121.223 -0.525 0.000 2.315 95 L HA 0.241 4.581 4.340 -0.000 0.000 0.278 95 L C 0.337 177.332 176.870 0.208 0.000 1.088 95 L CA -0.582 54.196 54.840 -0.102 0.000 0.899 95 L CB -0.158 41.893 42.059 -0.014 0.000 1.277 95 L HN 0.500 nan 8.230 nan 0.000 0.431 96 S N 1.684 117.508 115.700 0.206 0.000 2.565 96 S HA 0.552 5.022 4.470 -0.000 0.000 0.274 96 S C -0.041 174.677 174.600 0.198 0.000 1.309 96 S CA -0.865 57.550 58.200 0.358 0.000 1.043 96 S CB 1.888 65.224 63.200 0.226 0.000 0.939 96 S HN 0.167 nan 8.310 nan 0.000 0.504 97 V N 3.514 123.487 119.914 0.100 0.000 2.567 97 V HA 0.289 4.409 4.120 -0.000 0.000 0.289 97 V C 0.406 176.482 176.094 -0.030 0.000 1.049 97 V CA -0.803 61.432 62.300 -0.107 0.000 0.969 97 V CB 1.091 32.660 31.823 -0.424 0.000 0.995 97 V HN 0.867 nan 8.190 nan 0.000 0.471 98 I N 4.910 125.464 120.570 -0.026 0.000 2.421 98 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 98 I C -0.544 175.564 176.117 -0.014 0.000 1.089 98 I CA 0.348 61.646 61.300 -0.003 0.000 1.354 98 I CB 0.728 38.732 38.000 0.006 0.000 1.413 98 I HN 0.299 nan 8.210 nan 0.000 0.513 99 V N 8.248 128.162 119.914 -0.000 0.000 2.760 99 V HA 0.404 4.524 4.120 -0.000 0.000 0.309 99 V C -1.923 174.178 176.094 0.012 0.000 1.077 99 V CA -1.339 60.960 62.300 -0.002 0.000 0.910 99 V CB 2.031 33.850 31.823 -0.006 0.000 1.008 99 V HN 0.630 nan 8.190 nan 0.000 0.424 100 P HA 0.239 nan 4.420 nan 0.000 0.272 100 P C -0.041 177.268 177.300 0.016 0.000 1.223 100 P CA -0.081 63.028 63.100 0.015 0.000 0.784 100 P CB 1.244 32.951 31.700 0.013 0.000 0.923 101 D N 0.167 120.577 120.400 0.017 0.000 2.123 101 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 101 D C 0.896 177.204 176.300 0.014 0.000 0.992 101 D CA 1.490 55.500 54.000 0.017 0.000 0.833 101 D CB 0.137 40.946 40.800 0.016 0.000 0.954 101 D HN 0.236 nan 8.370 nan 0.000 0.455 102 R N 0.385 120.892 120.500 0.012 0.000 3.029 102 R HA 0.282 4.622 4.340 -0.000 0.000 0.239 102 R C -0.741 175.564 176.300 0.009 0.000 1.351 102 R CA -0.698 55.408 56.100 0.010 0.000 1.052 102 R CB 0.157 30.463 30.300 0.009 0.000 1.354 102 R HN 0.005 nan 8.270 nan 0.000 0.499 103 D N 1.532 121.936 120.400 0.007 0.000 2.389 103 D HA 0.097 4.737 4.640 -0.000 0.000 0.263 103 D C -0.293 176.010 176.300 0.005 0.000 1.255 103 D CA 0.510 54.514 54.000 0.005 0.000 0.914 103 D CB 0.741 41.544 40.800 0.005 0.000 1.116 103 D HN -0.027 nan 8.370 nan 0.000 0.502 104 V N 3.495 123.412 119.914 0.004 0.000 2.555 104 V HA 0.199 4.319 4.120 -0.000 0.000 0.302 104 V C 0.512 176.608 176.094 0.002 0.000 1.038 104 V CA -0.986 61.316 62.300 0.004 0.000 0.887 104 V CB 2.269 34.096 31.823 0.006 0.000 0.991 104 V HN 0.299 nan 8.190 nan 0.000 0.434 105 K N 2.186 122.587 120.400 0.002 0.000 2.219 105 K HA 0.322 4.642 4.320 -0.000 0.000 0.258 105 K C 0.058 176.657 176.600 -0.002 0.000 1.008 105 K CA -0.393 55.894 56.287 -0.000 0.000 0.928 105 K CB 0.846 33.346 32.500 0.000 0.000 0.983 105 K HN 0.659 nan 8.250 nan 0.000 0.484 106 E N -0.130 120.068 120.200 -0.003 0.000 2.404 106 E HA 0.043 4.393 4.350 -0.000 0.000 0.261 106 E C 0.783 177.379 176.600 -0.007 0.000 1.074 106 E CA 0.496 56.892 56.400 -0.006 0.000 0.917 106 E CB 0.341 30.037 29.700 -0.006 0.000 0.965 106 E HN 0.811 nan 8.360 nan 0.000 0.433 107 G N 1.360 110.154 108.800 -0.009 0.000 2.155 107 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.257 107 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.257 107 G C 0.379 175.272 174.900 -0.011 0.000 0.983 107 G CA 0.030 45.124 45.100 -0.011 0.000 0.676 107 G HN 0.792 nan 8.290 nan 0.000 0.528 108 A N 0.475 123.290 122.820 -0.008 0.000 2.513 108 A HA 0.438 4.758 4.320 -0.000 0.000 0.274 108 A C 0.862 178.440 177.584 -0.010 0.000 1.115 108 A CA 0.762 52.796 52.037 -0.005 0.000 0.792 108 A CB 0.032 19.032 19.000 0.000 0.000 1.053 108 A HN 0.528 nan 8.150 nan 0.000 0.515 109 K N 3.843 124.236 120.400 -0.011 0.000 2.316 109 K HA 0.335 4.655 4.320 -0.000 0.000 0.289 109 K C -0.364 176.230 176.600 -0.010 0.000 1.070 109 K CA -0.080 56.195 56.287 -0.021 0.000 0.928 109 K CB 0.667 33.155 32.500 -0.020 0.000 1.039 109 K HN 0.628 nan 8.250 nan 0.000 0.480 110 L N 2.103 123.313 121.223 -0.022 0.000 2.464 110 L HA 0.193 4.533 4.340 -0.000 0.000 0.264 110 L C 0.743 177.633 176.870 0.034 0.000 1.199 110 L CA 0.081 54.932 54.840 0.019 0.000 0.818 110 L CB 0.722 42.794 42.059 0.021 0.000 1.102 110 L HN 0.845 nan 8.230 nan 0.000 0.473 111 S N 0.000 115.791 115.700 0.151 0.000 2.498 111 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 111 S CA 0.000 58.329 58.200 0.215 0.000 1.107 111 S CB 0.000 63.262 63.200 0.104 0.000 0.593 111 S HN 0.000 nan 8.310 nan 0.000 0.517