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 2raw_1_A DATA FIRST_RESID 5 DATA SEQUENCE TLPPAWQPFL KDHRISTFKN WPFLEGCACT PERMAEAGFI HCPTENEPDL DATA SEQUENCE AQCFFCFKEL EGWEPDDDPI EEHKKHSSGC AFLSVKKQFE ELTLGEFLKL DATA SEQUENCE DRERAKNKIA KETNNKKKEF EETAKKVRRA IEQLAAM 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.726 174.700 0.044 0.000 1.109 5 T CA 0.000 62.133 62.100 0.055 0.000 1.349 5 T CB 0.000 68.901 68.868 0.056 0.000 0.612 6 L N 3.207 124.465 121.223 0.058 0.000 2.467 6 L HA 0.438 4.795 4.340 0.029 0.000 0.270 6 L C -1.581 175.294 176.870 0.008 0.000 1.205 6 L CA -1.911 52.960 54.840 0.052 0.000 0.828 6 L CB 0.457 42.548 42.059 0.053 0.000 1.101 6 L HN 0.587 nan 8.230 nan 0.000 0.479 7 P HA 0.083 nan 4.420 nan 0.000 0.268 7 P C -2.284 174.993 177.300 -0.037 0.000 1.205 7 P CA -1.379 61.633 63.100 -0.146 0.000 0.771 7 P CB 0.157 31.589 31.700 -0.446 0.000 0.858 8 P HA -0.231 nan 4.420 nan 0.000 0.217 8 P C 1.384 178.750 177.300 0.110 0.000 1.148 8 P CA 2.190 65.321 63.100 0.051 0.000 0.834 8 P CB -0.339 31.384 31.700 0.039 0.000 0.783 9 A N -1.908 120.970 122.820 0.096 0.000 1.969 9 A HA -0.140 4.197 4.320 0.029 0.000 0.218 9 A C 1.689 179.613 177.584 0.566 0.000 1.169 9 A CA 1.102 53.288 52.037 0.248 0.000 0.635 9 A CB -1.472 17.623 19.000 0.158 0.000 0.810 9 A HN 0.208 nan 8.150 nan 0.000 0.445 10 W N -0.005 121.459 121.300 0.275 0.000 2.942 10 W HA 0.159 4.835 4.660 0.027 0.000 0.263 10 W C 2.137 178.809 176.519 0.256 0.000 1.296 10 W CA -0.019 57.554 57.345 0.380 0.000 1.504 10 W CB -0.865 28.707 29.460 0.187 0.000 1.096 10 W HN 0.501 nan 8.180 nan 0.000 0.639 11 Q N 0.437 120.376 119.800 0.231 0.000 2.077 11 Q HA -0.202 4.155 4.340 0.029 0.000 0.206 11 Q C -0.434 175.500 176.000 -0.110 0.000 0.989 11 Q CA 2.045 57.740 55.803 -0.180 0.000 0.853 11 Q CB -1.592 27.041 28.738 -0.175 0.000 0.907 11 Q HN 0.101 nan 8.270 nan 0.000 0.418 12 P HA -0.132 nan 4.420 nan 0.000 0.228 12 P C 0.302 177.178 177.300 -0.705 0.000 1.151 12 P CA 1.006 63.972 63.100 -0.223 0.000 0.770 12 P CB -0.092 31.525 31.700 -0.139 0.000 0.786 13 F N -0.871 118.846 119.950 -0.388 0.000 2.365 13 F HA -0.038 4.507 4.527 0.030 0.000 0.300 13 F C 1.346 177.068 175.800 -0.131 0.000 1.090 13 F CA 0.705 58.555 58.000 -0.250 0.000 1.408 13 F CB -0.485 38.747 39.000 0.385 0.000 1.060 13 F HN -0.167 nan 8.300 nan 0.000 0.534 14 L N 0.836 122.099 121.223 0.067 0.000 2.276 14 L HA 0.138 4.495 4.340 0.029 0.000 0.286 14 L C 1.684 178.582 176.870 0.046 0.000 1.061 14 L CA -0.422 54.487 54.840 0.114 0.000 0.807 14 L CB 1.213 43.392 42.059 0.199 0.000 1.177 14 L HN -0.069 nan 8.230 nan 0.000 0.429 15 K N 2.187 122.605 120.400 0.030 0.000 2.074 15 K HA -0.210 4.128 4.320 0.029 0.000 0.209 15 K C 0.854 177.446 176.600 -0.013 0.000 1.048 15 K CA 1.985 58.261 56.287 -0.019 0.000 0.926 15 K CB 0.218 32.719 32.500 0.001 0.000 0.713 15 K HN 0.677 nan 8.250 nan 0.000 0.444 16 D N -0.641 119.773 120.400 0.023 0.000 2.178 16 D HA -0.100 4.557 4.640 0.029 0.000 0.202 16 D C 1.822 178.093 176.300 -0.048 0.000 0.974 16 D CA 0.870 54.854 54.000 -0.028 0.000 0.841 16 D CB -0.026 40.749 40.800 -0.042 0.000 0.953 16 D HN 0.360 nan 8.370 nan 0.000 0.478 17 H N -0.041 119.018 119.070 -0.020 0.000 2.423 17 H HA 0.067 4.640 4.556 0.029 0.000 0.297 17 H C 1.944 177.269 175.328 -0.006 0.000 1.075 17 H CA 0.809 56.855 56.048 -0.003 0.000 1.342 17 H CB 0.304 30.073 29.762 0.012 0.000 1.395 17 H HN 0.146 nan 8.280 nan 0.000 0.530 18 R N 0.318 120.860 120.500 0.069 0.000 2.115 18 R HA -0.024 4.333 4.340 0.029 0.000 0.226 18 R C 2.360 178.719 176.300 0.098 0.000 1.100 18 R CA 0.697 56.830 56.100 0.056 0.000 0.980 18 R CB -0.013 30.261 30.300 -0.045 0.000 0.875 18 R HN 0.298 nan 8.270 nan 0.000 0.445 19 I N 0.906 121.447 120.570 -0.048 0.000 2.315 19 I HA -0.208 3.979 4.170 0.029 0.000 0.248 19 I C 2.340 178.436 176.117 -0.034 0.000 1.117 19 I CA 1.348 62.534 61.300 -0.190 0.000 1.404 19 I CB -0.327 37.549 38.000 -0.207 0.000 1.071 19 I HN 0.166 nan 8.210 nan 0.000 0.419 20 S N -0.153 115.557 115.700 0.016 0.000 2.561 20 S HA -0.083 4.404 4.470 0.029 0.000 0.225 20 S C 1.850 176.514 174.600 0.106 0.000 0.977 20 S CA 0.887 59.106 58.200 0.033 0.000 0.926 20 S CB -0.828 62.358 63.200 -0.024 0.000 0.769 20 S HN 0.567 nan 8.310 nan 0.000 0.533 21 T N -1.718 112.951 114.554 0.192 0.000 3.088 21 T HA 0.257 4.624 4.350 0.029 0.000 0.259 21 T C 0.115 174.901 174.700 0.142 0.000 1.122 21 T CA -0.265 61.933 62.100 0.163 0.000 1.095 21 T CB -0.702 68.245 68.868 0.131 0.000 0.930 21 T HN 0.242 nan 8.240 nan 0.000 0.508 22 F N 2.347 122.247 119.950 -0.084 0.000 2.445 22 F HA 0.535 5.080 4.527 0.029 0.000 0.359 22 F C 0.570 176.261 175.800 -0.182 0.000 1.101 22 F CA -1.098 56.764 58.000 -0.230 0.000 1.177 22 F CB 0.951 39.750 39.000 -0.335 0.000 1.110 22 F HN -0.014 nan 8.300 nan 0.000 0.522 23 K N 2.822 123.107 120.400 -0.192 0.000 2.345 23 K HA 0.297 4.634 4.320 0.029 0.000 0.255 23 K C -0.042 176.529 176.600 -0.048 0.000 0.934 23 K CA -0.579 55.682 56.287 -0.044 0.000 0.801 23 K CB 0.825 33.347 32.500 0.036 0.000 1.137 23 K HN 0.710 nan 8.250 nan 0.000 0.424 24 N N 2.129 120.839 118.700 0.018 0.000 2.708 24 N HA -0.230 4.527 4.740 0.029 0.000 0.249 24 N C -1.208 174.312 175.510 0.016 0.000 1.097 24 N CA 0.587 53.645 53.050 0.013 0.000 0.710 24 N CB -0.339 38.148 38.487 0.002 0.000 1.032 24 N HN 0.561 nan 8.380 nan 0.000 0.551 25 W N 1.669 122.889 121.300 -0.134 0.000 2.469 25 W HA 0.083 4.759 4.660 0.026 0.000 0.321 25 W C -1.548 174.909 176.519 -0.103 0.000 1.415 25 W CA -1.365 55.926 57.345 -0.091 0.000 1.308 25 W CB 0.617 30.111 29.460 0.056 0.000 1.368 25 W HN 0.178 nan 8.180 nan 0.000 0.546 26 P HA -0.086 nan 4.420 nan 0.000 0.231 26 P C -0.056 176.901 177.300 -0.571 0.000 1.168 26 P CA 0.818 63.557 63.100 -0.602 0.000 0.779 26 P CB 0.068 31.250 31.700 -0.863 0.000 0.844 27 F N 1.235 121.021 119.950 -0.273 0.000 2.377 27 F HA 0.363 4.907 4.527 0.028 0.000 0.360 27 F C 0.765 176.646 175.800 0.136 0.000 1.147 27 F CA -0.414 57.560 58.000 -0.044 0.000 1.170 27 F CB 0.011 38.998 39.000 -0.021 0.000 1.339 27 F HN -0.254 nan 8.300 nan 0.000 0.552 28 L N 1.978 123.329 121.223 0.214 0.000 2.350 28 L HA 0.540 4.897 4.340 0.029 0.000 0.260 28 L C 0.360 177.293 176.870 0.106 0.000 1.015 28 L CA -0.969 53.964 54.840 0.154 0.000 0.821 28 L CB 1.961 44.079 42.059 0.099 0.000 1.370 28 L HN 0.421 nan 8.230 nan 0.000 0.416 29 E N 1.147 121.391 120.200 0.073 0.000 3.414 29 E HA -0.271 4.096 4.350 0.029 0.000 0.386 29 E C 1.133 177.766 176.600 0.055 0.000 1.447 29 E CA 2.032 58.462 56.400 0.049 0.000 1.430 29 E CB -1.412 28.311 29.700 0.039 0.000 1.533 29 E HN 0.988 nan 8.360 nan 0.000 0.423 30 G N -0.228 108.608 108.800 0.059 0.000 3.379 30 G HA2 0.326 4.303 3.960 0.029 0.000 0.253 30 G HA3 0.326 4.303 3.960 0.029 0.000 0.253 30 G C -0.073 174.866 174.900 0.065 0.000 1.262 30 G CA 0.367 45.499 45.100 0.053 0.000 0.959 30 G HN 0.288 nan 8.290 nan 0.000 0.524 31 C N -0.848 118.502 119.300 0.083 0.000 2.397 31 C HA 0.652 5.129 4.460 0.029 0.000 0.343 31 C C 1.868 176.891 174.990 0.055 0.000 1.188 31 C CA -0.049 59.018 59.018 0.082 0.000 1.992 31 C CB 1.538 29.367 27.740 0.149 0.000 2.358 31 C HN 0.456 nan 8.230 nan 0.000 0.518 32 A N 0.556 123.394 122.820 0.031 0.000 2.066 32 A HA -0.054 4.283 4.320 0.029 0.000 0.218 32 A C 1.281 178.890 177.584 0.042 0.000 1.157 32 A CA 1.410 53.467 52.037 0.033 0.000 0.670 32 A CB -0.478 18.540 19.000 0.031 0.000 0.804 32 A HN 1.133 nan 8.150 nan 0.000 0.453 33 C N -0.709 118.613 119.300 0.037 0.000 2.541 33 C HA 0.559 5.037 4.460 0.029 0.000 0.405 33 C C 0.718 175.816 174.990 0.179 0.000 1.345 33 C CA -0.573 58.484 59.018 0.066 0.000 1.677 33 C CB -2.072 25.686 27.740 0.029 0.000 2.361 33 C HN 0.389 nan 8.230 nan 0.000 0.583 34 T N 2.349 116.958 114.554 0.090 0.000 2.900 34 T HA 0.238 4.605 4.350 0.029 0.000 0.307 34 T C -1.020 173.590 174.700 -0.150 0.000 1.065 34 T CA -0.405 61.729 62.100 0.056 0.000 1.105 34 T CB 0.791 69.660 68.868 0.001 0.000 0.979 34 T HN 0.368 nan 8.240 nan 0.000 0.544 35 P HA -0.033 nan 4.420 nan 0.000 0.221 35 P C 0.882 177.720 177.300 -0.770 0.000 1.145 35 P CA 1.115 63.630 63.100 -0.975 0.000 0.795 35 P CB 0.140 31.271 31.700 -0.949 0.000 0.775 36 E N -1.002 118.961 120.200 -0.394 0.000 2.112 36 E HA -0.056 4.311 4.350 0.029 0.000 0.190 36 E C 2.053 178.547 176.600 -0.177 0.000 0.979 36 E CA 0.592 56.836 56.400 -0.260 0.000 0.814 36 E CB -0.181 29.426 29.700 -0.155 0.000 0.762 36 E HN 0.074 nan 8.360 nan 0.000 0.460 37 R N 0.010 120.428 120.500 -0.136 0.000 2.200 37 R HA 0.103 4.460 4.340 0.029 0.000 0.208 37 R C 1.986 178.267 176.300 -0.032 0.000 1.033 37 R CA 0.595 56.663 56.100 -0.052 0.000 1.000 37 R CB -0.062 30.233 30.300 -0.009 0.000 0.906 37 R HN 0.266 nan 8.270 nan 0.000 0.462 38 M N -0.077 119.436 119.600 -0.145 0.000 2.123 38 M HA 0.000 4.498 4.480 0.029 0.000 0.263 38 M C 2.279 178.594 176.300 0.026 0.000 1.069 38 M CA 1.425 56.681 55.300 -0.074 0.000 1.133 38 M CB -0.932 31.469 32.600 -0.332 0.000 1.356 38 M HN 0.037 nan 8.290 nan 0.000 0.415 39 A N -0.395 122.320 122.820 -0.175 0.000 1.933 39 A HA -0.164 4.173 4.320 0.029 0.000 0.218 39 A C 2.138 179.688 177.584 -0.055 0.000 1.175 39 A CA 1.493 53.460 52.037 -0.117 0.000 0.628 39 A CB -0.660 18.218 19.000 -0.203 0.000 0.814 39 A HN 0.502 nan 8.150 nan 0.000 0.444 40 E N -0.326 119.864 120.200 -0.017 0.000 2.274 40 E HA -0.029 4.339 4.350 0.029 0.000 0.194 40 E C 2.008 178.707 176.600 0.165 0.000 0.996 40 E CA 0.775 57.212 56.400 0.062 0.000 0.840 40 E CB -0.084 29.636 29.700 0.035 0.000 0.772 40 E HN 0.559 nan 8.360 nan 0.000 0.491 41 A N -0.288 122.617 122.820 0.142 0.000 2.067 41 A HA 0.142 4.479 4.320 0.029 0.000 0.217 41 A C 1.737 179.244 177.584 -0.128 0.000 1.156 41 A CA 1.379 53.528 52.037 0.187 0.000 0.683 41 A CB 0.062 19.282 19.000 0.367 0.000 0.808 41 A HN 0.357 nan 8.150 nan 0.000 0.455 42 G N -2.717 105.855 108.800 -0.380 0.000 2.205 42 G HA2 -0.114 3.863 3.960 0.029 0.000 0.180 42 G HA3 -0.114 3.863 3.960 0.029 0.000 0.180 42 G C -0.054 174.572 174.900 -0.457 0.000 1.004 42 G CA -0.207 44.409 45.100 -0.806 0.000 0.670 42 G HN 0.240 nan 8.290 nan 0.000 0.496 43 F N 0.721 120.649 119.950 -0.037 0.000 2.382 43 F HA 0.750 5.291 4.527 0.024 0.000 0.331 43 F C 1.023 176.857 175.800 0.057 0.000 1.121 43 F CA -0.563 57.435 58.000 -0.005 0.000 1.183 43 F CB 0.864 39.857 39.000 -0.012 0.000 1.207 43 F HN -0.064 nan 8.300 nan 0.000 0.555 44 I N 0.807 121.497 120.570 0.200 0.000 2.689 44 I HA 0.207 4.394 4.170 0.029 0.000 0.299 44 I C -0.907 175.090 176.117 -0.201 0.000 1.059 44 I CA -0.900 60.442 61.300 0.070 0.000 1.055 44 I CB 2.219 40.255 38.000 0.061 0.000 1.243 44 I HN 0.565 nan 8.210 nan 0.000 0.425 45 H N 5.016 123.659 119.070 -0.712 0.000 2.562 45 H HA 0.452 5.026 4.556 0.030 0.000 0.314 45 H C -0.926 174.229 175.328 -0.288 0.000 1.079 45 H CA -0.491 55.097 56.048 -0.768 0.000 1.349 45 H CB 0.804 29.749 29.762 -1.363 0.000 1.432 45 H HN 0.626 nan 8.280 nan 0.000 0.479 46 C N 6.949 125.929 119.300 -0.534 0.000 2.949 46 C HA 0.464 4.941 4.460 0.029 0.000 0.306 46 C C -2.947 171.836 174.990 -0.345 0.000 1.045 46 C CA -1.864 56.969 59.018 -0.309 0.000 1.414 46 C CB -0.160 27.509 27.740 -0.119 0.000 1.854 46 C HN 0.635 nan 8.230 nan 0.000 0.487 47 P HA 0.604 nan 4.420 nan 0.000 0.278 47 P C 0.229 177.486 177.300 -0.072 0.000 1.258 47 P CA 0.479 63.454 63.100 -0.207 0.000 0.811 47 P CB 1.954 33.631 31.700 -0.037 0.000 1.063 48 T N -1.490 113.042 114.554 -0.037 0.000 2.529 48 T HA 0.384 4.751 4.350 0.029 0.000 0.224 48 T C 0.724 175.423 174.700 -0.001 0.000 0.791 48 T CA -0.241 61.850 62.100 -0.014 0.000 1.241 48 T CB 0.404 69.263 68.868 -0.015 0.000 1.554 48 T HN 0.221 nan 8.240 nan 0.000 0.491 49 E N 0.680 120.880 120.200 -0.001 0.000 2.134 49 E HA 0.273 4.640 4.350 0.029 0.000 0.194 49 E C 2.177 178.777 176.600 -0.000 0.000 0.937 49 E CA 0.117 56.518 56.400 0.001 0.000 0.874 49 E CB -0.273 29.428 29.700 0.001 0.000 0.853 49 E HN 0.432 nan 8.360 nan 0.000 0.471 50 N N 1.015 119.714 118.700 -0.002 0.000 2.061 50 N HA -0.106 4.651 4.740 0.029 0.000 0.193 50 N C -0.101 175.407 175.510 -0.003 0.000 1.030 50 N CA 1.137 54.185 53.050 -0.004 0.000 0.856 50 N CB 0.061 38.545 38.487 -0.005 0.000 1.023 50 N HN 0.151 nan 8.380 nan 0.000 0.424 51 E N -0.390 119.810 120.200 -0.000 0.000 2.402 51 E HA 0.206 4.573 4.350 0.029 0.000 0.244 51 E C -2.036 174.574 176.600 0.017 0.000 0.945 51 E CA -1.462 54.943 56.400 0.008 0.000 0.774 51 E CB 2.145 31.848 29.700 0.005 0.000 1.296 51 E HN 0.181 nan 8.360 nan 0.000 0.414 52 P HA -0.025 nan 4.420 nan 0.000 0.245 52 P C 0.237 177.600 177.300 0.105 0.000 1.212 52 P CA 0.477 63.602 63.100 0.043 0.000 0.774 52 P CB 0.226 31.947 31.700 0.035 0.000 0.999 53 D N -0.871 119.597 120.400 0.115 0.000 2.491 53 D HA 0.049 4.706 4.640 0.029 0.000 0.228 53 D C 0.265 176.770 176.300 0.342 0.000 1.183 53 D CA -0.789 53.351 54.000 0.233 0.000 0.827 53 D CB -0.760 40.116 40.800 0.128 0.000 0.989 53 D HN 0.011 nan 8.370 nan 0.000 0.494 54 L N 1.398 122.691 121.223 0.116 0.000 2.530 54 L HA 0.437 4.794 4.340 0.029 0.000 0.273 54 L C -0.084 176.798 176.870 0.021 0.000 1.141 54 L CA -0.132 54.752 54.840 0.072 0.000 0.905 54 L CB 0.017 42.061 42.059 -0.024 0.000 1.202 54 L HN 0.222 nan 8.230 nan 0.000 0.473 55 A N 5.494 128.425 122.820 0.185 0.000 2.330 55 A HA 0.758 5.095 4.320 0.029 0.000 0.329 55 A C -0.823 176.859 177.584 0.163 0.000 1.135 55 A CA -0.549 51.536 52.037 0.081 0.000 0.817 55 A CB 1.263 20.260 19.000 -0.005 0.000 1.269 55 A HN 0.686 nan 8.150 nan 0.000 0.469 56 Q N 0.428 120.365 119.800 0.228 0.000 2.268 56 Q HA 0.369 4.726 4.340 0.029 0.000 0.266 56 Q C -1.340 174.793 176.000 0.220 0.000 1.006 56 Q CA -0.559 55.380 55.803 0.228 0.000 0.824 56 Q CB 1.923 30.734 28.738 0.121 0.000 1.306 56 Q HN 0.974 nan 8.270 nan 0.000 0.424 57 C N 5.146 124.488 119.300 0.070 0.000 2.648 57 C HA 0.142 4.619 4.460 0.029 0.000 0.419 57 C C 1.788 176.558 174.990 -0.366 0.000 1.352 57 C CA -0.179 58.656 59.018 -0.306 0.000 1.816 57 C CB -1.131 26.325 27.740 -0.473 0.000 2.598 57 C HN 0.932 nan 8.230 nan 0.000 0.598 58 F N 4.357 124.032 119.950 -0.459 0.000 2.365 58 F HA 0.073 4.621 4.527 0.034 0.000 0.300 58 F C 1.347 176.645 175.800 -0.836 0.000 1.090 58 F CA 0.999 58.678 58.000 -0.534 0.000 1.408 58 F CB -0.749 38.014 39.000 -0.396 0.000 1.060 58 F HN 0.585 nan 8.300 nan 0.000 0.534 59 F N 1.015 119.831 119.950 -1.889 0.000 2.274 59 F HA 0.025 4.568 4.527 0.026 0.000 0.288 59 F C 2.366 177.607 175.800 -0.931 0.000 1.069 59 F CA 1.110 58.177 58.000 -1.555 0.000 1.343 59 F CB -0.289 37.883 39.000 -1.380 0.000 1.089 59 F HN 0.201 nan 8.300 nan 0.000 0.517 60 C N -2.220 116.797 119.300 -0.472 0.000 3.070 60 C HA 0.358 4.835 4.460 0.029 0.000 0.280 60 C C 0.903 175.911 174.990 0.031 0.000 1.264 60 C CA -0.559 58.399 59.018 -0.099 0.000 1.690 60 C CB -1.518 26.291 27.740 0.114 0.000 2.049 60 C HN 0.509 nan 8.230 nan 0.000 0.636 61 F N -0.258 119.646 119.950 -0.076 0.000 2.926 61 F HA -0.113 4.429 4.527 0.024 0.000 0.288 61 F C 0.579 176.378 175.800 -0.002 0.000 0.756 61 F CA 0.951 58.926 58.000 -0.041 0.000 1.292 61 F CB -2.075 36.895 39.000 -0.050 0.000 1.482 61 F HN 0.326 nan 8.300 nan 0.000 0.400 62 K N 2.540 122.999 120.400 0.099 0.000 2.349 62 K HA 0.322 4.659 4.320 0.029 0.000 0.288 62 K C 0.113 176.776 176.600 0.104 0.000 1.058 62 K CA 0.181 56.525 56.287 0.095 0.000 0.953 62 K CB 0.455 33.000 32.500 0.075 0.000 0.997 62 K HN 0.299 nan 8.250 nan 0.000 0.477 63 E N 4.228 124.475 120.200 0.077 0.000 2.283 63 E HA 0.318 4.685 4.350 0.029 0.000 0.278 63 E C -0.590 175.997 176.600 -0.022 0.000 1.027 63 E CA -0.492 55.943 56.400 0.058 0.000 0.843 63 E CB 1.005 30.729 29.700 0.040 0.000 1.062 63 E HN 0.423 nan 8.360 nan 0.000 0.401 64 L N 2.988 124.200 121.223 -0.019 0.000 2.408 64 L HA 0.405 4.762 4.340 0.029 0.000 0.268 64 L C 0.003 176.822 176.870 -0.085 0.000 0.986 64 L CA -0.634 54.087 54.840 -0.199 0.000 0.820 64 L CB 1.740 43.565 42.059 -0.390 0.000 1.303 64 L HN 0.648 nan 8.230 nan 0.000 0.411 65 E N 0.912 120.973 120.200 -0.232 0.000 2.428 65 E HA 0.585 4.952 4.350 0.029 0.000 0.259 65 E C 0.171 176.601 176.600 -0.284 0.000 0.930 65 E CA -0.803 55.533 56.400 -0.107 0.000 0.823 65 E CB 1.836 31.509 29.700 -0.044 0.000 1.403 65 E HN 0.642 nan 8.360 nan 0.000 0.415 66 G N 0.656 109.402 108.800 -0.090 0.000 2.359 66 G HA2 -0.260 3.717 3.960 0.029 0.000 0.298 66 G HA3 -0.260 3.717 3.960 0.029 0.000 0.298 66 G C -0.890 173.928 174.900 -0.137 0.000 1.030 66 G CA 0.322 45.369 45.100 -0.087 0.000 1.149 66 G HN 0.364 nan 8.290 nan 0.000 0.512 67 W N -0.198 121.121 121.300 0.032 0.000 2.251 67 W HA 0.613 5.291 4.660 0.031 0.000 0.329 67 W C 0.902 177.392 176.519 -0.048 0.000 1.234 67 W CA -0.475 56.877 57.345 0.010 0.000 1.228 67 W CB 0.809 30.328 29.460 0.100 0.000 1.135 67 W HN 0.289 nan 8.180 nan 0.000 0.576 68 E N 2.742 122.930 120.200 -0.020 0.000 2.281 68 E HA 0.212 4.579 4.350 0.029 0.000 0.262 68 E C -1.510 174.607 176.600 -0.805 0.000 0.933 68 E CA -1.789 54.433 56.400 -0.297 0.000 0.809 68 E CB 2.333 31.976 29.700 -0.095 0.000 1.242 68 E HN 0.069 nan 8.360 nan 0.000 0.418 69 P HA -0.120 nan 4.420 nan 0.000 0.220 69 P C 0.299 177.465 177.300 -0.224 0.000 1.152 69 P CA 1.187 63.914 63.100 -0.622 0.000 0.812 69 P CB 0.096 31.721 31.700 -0.124 0.000 0.792 70 D N -1.232 119.093 120.400 -0.127 0.000 2.336 70 D HA 0.020 4.677 4.640 0.029 0.000 0.228 70 D C -0.288 176.012 176.300 -0.001 0.000 1.120 70 D CA -0.280 53.698 54.000 -0.037 0.000 0.839 70 D CB -0.918 39.874 40.800 -0.013 0.000 0.932 70 D HN -0.031 nan 8.370 nan 0.000 0.509 71 D N 0.772 121.176 120.400 0.006 0.000 2.304 71 D HA 0.150 4.807 4.640 0.029 0.000 0.250 71 D C -0.544 175.848 176.300 0.153 0.000 1.107 71 D CA -0.119 53.953 54.000 0.119 0.000 0.885 71 D CB 1.032 41.996 40.800 0.274 0.000 1.192 71 D HN 0.042 nan 8.370 nan 0.000 0.436 72 D N 2.779 123.281 120.400 0.170 0.000 2.428 72 D HA 0.180 4.837 4.640 0.029 0.000 0.221 72 D C -1.839 174.632 176.300 0.285 0.000 1.123 72 D CA -2.302 51.805 54.000 0.178 0.000 0.869 72 D CB 1.475 42.355 40.800 0.133 0.000 1.032 72 D HN -0.054 nan 8.370 nan 0.000 0.506 73 P HA -0.166 nan 4.420 nan 0.000 0.217 73 P C 1.497 179.140 177.300 0.571 0.000 1.148 73 P CA 0.758 64.157 63.100 0.498 0.000 0.834 73 P CB 0.246 32.148 31.700 0.337 0.000 0.783 74 I N -0.478 120.314 120.570 0.371 0.000 2.315 74 I HA -0.143 4.044 4.170 0.029 0.000 0.248 74 I C 2.288 178.578 176.117 0.289 0.000 1.117 74 I CA 1.391 62.877 61.300 0.309 0.000 1.404 74 I CB -1.756 36.352 38.000 0.180 0.000 1.071 74 I HN 0.136 nan 8.210 nan 0.000 0.419 75 E N 0.932 121.282 120.200 0.250 0.000 2.158 75 E HA -0.150 4.217 4.350 0.029 0.000 0.191 75 E C 1.943 178.681 176.600 0.231 0.000 0.982 75 E CA 0.496 57.013 56.400 0.194 0.000 0.823 75 E CB 0.304 30.087 29.700 0.139 0.000 0.766 75 E HN 0.354 nan 8.360 nan 0.000 0.468 76 E N 0.191 120.581 120.200 0.317 0.000 2.031 76 E HA -0.226 4.141 4.350 0.029 0.000 0.193 76 E C 1.950 178.828 176.600 0.464 0.000 0.994 76 E CA 1.196 57.811 56.400 0.358 0.000 0.800 76 E CB -0.524 29.367 29.700 0.318 0.000 0.752 76 E HN 0.512 nan 8.360 nan 0.000 0.447 77 H N 0.834 120.182 119.070 0.463 0.000 2.353 77 H HA -0.116 4.457 4.556 0.027 0.000 0.298 77 H C 2.205 177.668 175.328 0.225 0.000 1.103 77 H CA 1.762 58.040 56.048 0.383 0.000 1.293 77 H CB 0.284 30.212 29.762 0.276 0.000 1.372 77 H HN -0.011 nan 8.280 nan 0.000 0.501 78 K N 0.293 120.891 120.400 0.329 0.000 2.009 78 K HA -0.158 4.179 4.320 0.029 0.000 0.210 78 K C 2.263 178.947 176.600 0.140 0.000 1.049 78 K CA 1.647 58.041 56.287 0.177 0.000 0.929 78 K CB 0.026 32.599 32.500 0.120 0.000 0.714 78 K HN 0.273 nan 8.250 nan 0.000 0.440 79 K N -0.335 120.135 120.400 0.117 0.000 2.025 79 K HA -0.102 4.235 4.320 0.029 0.000 0.207 79 K C 2.139 178.710 176.600 -0.048 0.000 1.049 79 K CA 1.149 57.430 56.287 -0.010 0.000 0.933 79 K CB -0.099 32.339 32.500 -0.104 0.000 0.714 79 K HN 0.290 nan 8.250 nan 0.000 0.438 80 H N -1.110 118.022 119.070 0.104 0.000 2.470 80 H HA 0.076 4.645 4.556 0.023 0.000 0.289 80 H C 0.475 175.867 175.328 0.107 0.000 1.033 80 H CA 0.833 56.931 56.048 0.082 0.000 1.331 80 H CB 0.653 30.452 29.762 0.062 0.000 1.414 80 H HN -0.025 nan 8.280 nan 0.000 0.545 81 S N 0.460 116.323 115.700 0.272 0.000 2.440 81 S HA 0.099 4.586 4.470 0.029 0.000 0.142 81 S C 0.871 175.600 174.600 0.215 0.000 1.578 81 S CA -0.274 58.069 58.200 0.239 0.000 1.260 81 S CB -0.010 63.355 63.200 0.276 0.000 1.407 81 S HN 0.366 nan 8.310 nan 0.000 0.392 82 S N 0.911 116.693 115.700 0.137 0.000 2.515 82 S HA 0.078 4.565 4.470 0.029 0.000 0.231 82 S C 1.565 176.207 174.600 0.069 0.000 0.987 82 S CA 0.730 58.986 58.200 0.094 0.000 0.936 82 S CB -0.108 63.130 63.200 0.062 0.000 0.766 82 S HN 0.670 nan 8.310 nan 0.000 0.528 83 G N 0.077 108.927 108.800 0.082 0.000 3.126 83 G HA2 0.143 4.120 3.960 0.029 0.000 0.224 83 G HA3 0.143 4.120 3.960 0.029 0.000 0.224 83 G C 0.302 175.251 174.900 0.081 0.000 1.142 83 G CA -0.230 44.911 45.100 0.068 0.000 0.759 83 G HN 0.569 nan 8.290 nan 0.000 0.550 84 C N 1.842 121.200 119.300 0.096 0.000 2.633 84 C HA 0.462 4.939 4.460 0.029 0.000 0.415 84 C C 2.285 177.278 174.990 0.004 0.000 1.393 84 C CA 0.125 59.205 59.018 0.103 0.000 1.700 84 C CB 0.066 27.872 27.740 0.110 0.000 2.541 84 C HN 0.531 nan 8.230 nan 0.000 0.603 85 A N 5.072 127.889 122.820 -0.005 0.000 1.933 85 A HA -0.098 4.239 4.320 0.029 0.000 0.218 85 A C 1.834 179.223 177.584 -0.325 0.000 1.175 85 A CA 1.692 53.634 52.037 -0.159 0.000 0.628 85 A CB -0.760 18.177 19.000 -0.106 0.000 0.814 85 A HN 1.043 nan 8.150 nan 0.000 0.444 86 F N 0.410 119.950 119.950 -0.683 0.000 2.091 86 F HA -0.237 4.307 4.527 0.028 0.000 0.299 86 F C 1.767 177.390 175.800 -0.296 0.000 1.103 86 F CA 1.795 59.497 58.000 -0.497 0.000 1.228 86 F CB -0.251 38.392 39.000 -0.594 0.000 0.984 86 F HN 0.162 nan 8.300 nan 0.000 0.477 87 L N -0.288 120.821 121.223 -0.190 0.000 2.127 87 L HA -0.202 4.156 4.340 0.029 0.000 0.211 87 L C 2.355 179.109 176.870 -0.193 0.000 1.089 87 L CA 1.703 56.420 54.840 -0.206 0.000 0.757 87 L CB -1.395 40.575 42.059 -0.149 0.000 0.899 87 L HN 0.102 nan 8.230 nan 0.000 0.434 88 S N -1.434 114.164 115.700 -0.170 0.000 2.556 88 S HA 0.124 4.611 4.470 0.029 0.000 0.216 88 S C 0.496 175.015 174.600 -0.134 0.000 0.970 88 S CA -0.163 57.963 58.200 -0.124 0.000 0.912 88 S CB 0.103 63.252 63.200 -0.084 0.000 0.790 88 S HN 0.216 nan 8.310 nan 0.000 0.504 89 V N 0.910 120.714 119.914 -0.183 0.000 2.432 89 V HA 0.429 4.566 4.120 0.029 0.000 0.271 89 V C 0.473 176.485 176.094 -0.136 0.000 1.046 89 V CA -0.543 61.669 62.300 -0.147 0.000 0.945 89 V CB 1.062 32.816 31.823 -0.116 0.000 0.992 89 V HN 0.089 nan 8.190 nan 0.000 0.471 90 K N 3.363 123.704 120.400 -0.098 0.000 2.243 90 K HA 0.091 4.429 4.320 0.029 0.000 0.201 90 K C 0.792 177.356 176.600 -0.059 0.000 1.051 90 K CA 0.733 56.973 56.287 -0.078 0.000 0.970 90 K CB 0.142 32.606 32.500 -0.060 0.000 0.755 90 K HN 0.880 nan 8.250 nan 0.000 0.465 91 K N 1.040 121.408 120.400 -0.053 0.000 2.095 91 K HA 0.198 4.536 4.320 0.029 0.000 0.252 91 K C -0.343 176.266 176.600 0.014 0.000 0.977 91 K CA -0.853 55.416 56.287 -0.029 0.000 0.900 91 K CB 1.038 33.514 32.500 -0.041 0.000 1.060 91 K HN -0.233 nan 8.250 nan 0.000 0.449 92 Q N 1.047 120.873 119.800 0.043 0.000 2.421 92 Q HA 0.035 4.392 4.340 0.029 0.000 0.255 92 Q C 0.441 176.561 176.000 0.199 0.000 1.013 92 Q CA 0.102 55.979 55.803 0.123 0.000 0.895 92 Q CB 0.261 29.047 28.738 0.081 0.000 1.271 92 Q HN 0.646 nan 8.270 nan 0.000 0.460 93 F N 1.004 120.972 119.950 0.030 0.000 2.451 93 F HA -0.088 4.456 4.527 0.027 0.000 0.299 93 F C 1.803 177.648 175.800 0.075 0.000 1.101 93 F CA 0.915 58.975 58.000 0.100 0.000 1.436 93 F CB 0.141 39.273 39.000 0.219 0.000 1.074 93 F HN 0.640 nan 8.300 nan 0.000 0.553 94 E N -0.494 119.819 120.200 0.188 0.000 2.358 94 E HA -0.114 4.253 4.350 0.029 0.000 0.195 94 E C 1.854 178.464 176.600 0.016 0.000 1.010 94 E CA 0.496 56.944 56.400 0.081 0.000 0.856 94 E CB -0.063 29.681 29.700 0.073 0.000 0.795 94 E HN 0.442 nan 8.360 nan 0.000 0.504 95 E N 0.272 120.478 120.200 0.011 0.000 2.299 95 E HA 0.003 4.370 4.350 0.029 0.000 0.193 95 E C 0.287 176.852 176.600 -0.058 0.000 0.998 95 E CA -0.050 56.336 56.400 -0.023 0.000 0.851 95 E CB 0.223 29.913 29.700 -0.018 0.000 0.795 95 E HN 0.240 nan 8.360 nan 0.000 0.492 96 L N 2.151 123.321 121.223 -0.089 0.000 2.529 96 L HA -0.045 4.312 4.340 0.029 0.000 0.287 96 L C 1.171 177.982 176.870 -0.098 0.000 1.241 96 L CA 0.202 54.969 54.840 -0.121 0.000 0.857 96 L CB 0.040 41.999 42.059 -0.165 0.000 1.113 96 L HN 0.111 nan 8.230 nan 0.000 0.504 97 T N -0.476 114.029 114.554 -0.082 0.000 2.847 97 T HA 0.182 4.549 4.350 0.029 0.000 0.279 97 T C 1.219 175.881 174.700 -0.064 0.000 0.984 97 T CA -0.779 61.278 62.100 -0.071 0.000 0.988 97 T CB 1.052 69.888 68.868 -0.054 0.000 1.040 97 T HN 0.552 nan 8.240 nan 0.000 0.528 98 L N 0.934 122.115 121.223 -0.070 0.000 2.042 98 L HA 0.005 4.362 4.340 0.029 0.000 0.210 98 L C 2.699 179.570 176.870 0.001 0.000 1.076 98 L CA 2.259 57.065 54.840 -0.057 0.000 0.749 98 L CB -1.180 40.846 42.059 -0.056 0.000 0.893 98 L HN 1.041 nan 8.230 nan 0.000 0.432 99 G N -1.012 107.779 108.800 -0.015 0.000 2.402 99 G HA2 -0.233 3.744 3.960 0.029 0.000 0.216 99 G HA3 -0.233 3.744 3.960 0.029 0.000 0.216 99 G C 1.344 176.229 174.900 -0.026 0.000 1.162 99 G CA 0.470 45.561 45.100 -0.014 0.000 0.777 99 G HN 0.433 nan 8.290 nan 0.000 0.539 100 E N -0.438 119.740 120.200 -0.037 0.000 2.077 100 E HA -0.095 4.272 4.350 0.029 0.000 0.193 100 E C 2.026 178.577 176.600 -0.082 0.000 0.989 100 E CA 0.820 57.183 56.400 -0.063 0.000 0.800 100 E CB -0.225 29.425 29.700 -0.083 0.000 0.746 100 E HN 0.486 nan 8.360 nan 0.000 0.452 101 F N 1.318 121.134 119.950 -0.225 0.000 2.146 101 F HA -0.128 4.418 4.527 0.031 0.000 0.298 101 F C 1.865 177.498 175.800 -0.279 0.000 1.096 101 F CA 1.144 58.953 58.000 -0.319 0.000 1.275 101 F CB -0.071 38.655 39.000 -0.456 0.000 1.008 101 F HN -0.096 nan 8.300 nan 0.000 0.480 102 L N 0.283 121.371 121.223 -0.224 0.000 2.083 102 L HA -0.219 4.139 4.340 0.029 0.000 0.209 102 L C 2.601 179.363 176.870 -0.180 0.000 1.083 102 L CA 1.496 56.197 54.840 -0.231 0.000 0.752 102 L CB -0.663 41.377 42.059 -0.031 0.000 0.899 102 L HN 0.134 nan 8.230 nan 0.000 0.433 103 K N 0.276 120.608 120.400 -0.114 0.000 2.057 103 K HA -0.147 4.190 4.320 0.029 0.000 0.206 103 K C 2.144 178.735 176.600 -0.014 0.000 1.050 103 K CA 1.145 57.402 56.287 -0.049 0.000 0.935 103 K CB -0.023 32.459 32.500 -0.031 0.000 0.715 103 K HN 0.236 nan 8.250 nan 0.000 0.439 104 L N 0.497 121.704 121.223 -0.026 0.000 2.056 104 L HA -0.203 4.154 4.340 0.029 0.000 0.207 104 L C 2.132 179.137 176.870 0.225 0.000 1.078 104 L CA 1.337 56.293 54.840 0.194 0.000 0.749 104 L CB -0.392 41.790 42.059 0.204 0.000 0.901 104 L HN 0.235 nan 8.230 nan 0.000 0.433 105 D N -0.065 120.272 120.400 -0.105 0.000 2.144 105 D HA -0.216 4.441 4.640 0.029 0.000 0.199 105 D C 2.320 178.619 176.300 -0.002 0.000 0.984 105 D CA 0.947 54.910 54.000 -0.060 0.000 0.834 105 D CB 0.070 40.604 40.800 -0.443 0.000 0.955 105 D HN 0.033 nan 8.370 nan 0.000 0.465 106 R N 0.471 120.959 120.500 -0.020 0.000 2.083 106 R HA -0.203 4.154 4.340 0.029 0.000 0.237 106 R C 2.193 178.497 176.300 0.007 0.000 1.137 106 R CA 1.825 57.930 56.100 0.010 0.000 0.951 106 R CB -0.289 30.017 30.300 0.009 0.000 0.851 106 R HN 0.288 nan 8.270 nan 0.000 0.434 107 E N 0.214 120.430 120.200 0.026 0.000 2.077 107 E HA -0.239 4.129 4.350 0.029 0.000 0.193 107 E C 2.204 178.711 176.600 -0.155 0.000 0.989 107 E CA 1.107 57.520 56.400 0.022 0.000 0.800 107 E CB -0.097 29.715 29.700 0.187 0.000 0.746 107 E HN 0.255 nan 8.360 nan 0.000 0.452 108 R N 0.125 120.383 120.500 -0.404 0.000 2.083 108 R HA -0.189 4.168 4.340 0.029 0.000 0.237 108 R C 2.281 178.536 176.300 -0.075 0.000 1.137 108 R CA 1.457 57.225 56.100 -0.553 0.000 0.951 108 R CB -0.436 29.534 30.300 -0.549 0.000 0.851 108 R HN 0.256 nan 8.270 nan 0.000 0.434 109 A N 1.335 124.146 122.820 -0.014 0.000 1.917 109 A HA -0.215 4.122 4.320 0.029 0.000 0.219 109 A C 2.030 179.602 177.584 -0.021 0.000 1.182 109 A CA 1.839 53.884 52.037 0.013 0.000 0.633 109 A CB -0.391 18.629 19.000 0.034 0.000 0.819 109 A HN 0.377 nan 8.150 nan 0.000 0.448 110 K N -0.646 119.742 120.400 -0.019 0.000 2.097 110 K HA -0.096 4.241 4.320 0.029 0.000 0.205 110 K C 1.615 178.207 176.600 -0.013 0.000 1.050 110 K CA 1.195 57.474 56.287 -0.014 0.000 0.938 110 K CB -0.224 32.278 32.500 0.003 0.000 0.718 110 K HN 0.393 nan 8.250 nan 0.000 0.442 111 N N 1.360 120.060 118.700 0.000 0.000 2.223 111 N HA -0.154 4.604 4.740 0.029 0.000 0.185 111 N C 1.545 177.059 175.510 0.007 0.000 1.016 111 N CA 1.110 54.197 53.050 0.062 0.000 0.863 111 N CB -0.037 38.518 38.487 0.114 0.000 0.983 111 N HN 0.187 nan 8.380 nan 0.000 0.429 112 K N 0.470 120.777 120.400 -0.154 0.000 2.001 112 K HA -0.026 4.311 4.320 0.029 0.000 0.208 112 K C 1.690 178.127 176.600 -0.271 0.000 1.048 112 K CA 0.755 56.733 56.287 -0.515 0.000 0.932 112 K CB -0.007 32.158 32.500 -0.557 0.000 0.715 112 K HN -0.085 nan 8.250 nan 0.000 0.437 113 I N 1.717 122.196 120.570 -0.151 0.000 2.113 113 I HA -0.302 3.885 4.170 0.029 0.000 0.242 113 I C 2.488 178.561 176.117 -0.073 0.000 1.064 113 I CA 1.829 63.073 61.300 -0.094 0.000 1.320 113 I CB -1.735 36.232 38.000 -0.055 0.000 1.028 113 I HN 0.258 nan 8.210 nan 0.000 0.406 114 A N 0.642 123.433 122.820 -0.049 0.000 1.940 114 A HA -0.272 4.065 4.320 0.029 0.000 0.219 114 A C 2.416 179.987 177.584 -0.021 0.000 1.176 114 A CA 2.284 54.308 52.037 -0.020 0.000 0.631 114 A CB -0.604 18.401 19.000 0.008 0.000 0.814 114 A HN 0.536 nan 8.150 nan 0.000 0.446 115 K N 0.021 120.395 120.400 -0.044 0.000 2.062 115 K HA -0.101 4.237 4.320 0.029 0.000 0.205 115 K C 1.726 178.295 176.600 -0.051 0.000 1.051 115 K CA 1.597 57.865 56.287 -0.032 0.000 0.941 115 K CB -0.251 32.231 32.500 -0.031 0.000 0.719 115 K HN 0.542 nan 8.250 nan 0.000 0.440 116 E N 0.094 120.241 120.200 -0.089 0.000 2.051 116 E HA -0.131 4.236 4.350 0.029 0.000 0.192 116 E C 1.961 178.535 176.600 -0.044 0.000 0.991 116 E CA 1.855 58.211 56.400 -0.074 0.000 0.799 116 E CB -0.138 29.504 29.700 -0.098 0.000 0.748 116 E HN 0.382 nan 8.360 nan 0.000 0.449 117 T N 1.384 115.913 114.554 -0.041 0.000 2.746 117 T HA -0.134 4.233 4.350 0.029 0.000 0.267 117 T C 1.566 176.260 174.700 -0.011 0.000 1.039 117 T CA 1.286 63.370 62.100 -0.028 0.000 1.142 117 T CB -0.273 68.579 68.868 -0.026 0.000 0.866 117 T HN 0.079 nan 8.240 nan 0.000 0.444 118 N N 1.531 120.227 118.700 -0.005 0.000 2.043 118 N HA -0.065 4.693 4.740 0.029 0.000 0.193 118 N C 1.786 177.305 175.510 0.016 0.000 1.037 118 N CA 1.282 54.339 53.050 0.010 0.000 0.851 118 N CB -0.711 37.786 38.487 0.016 0.000 1.027 118 N HN 0.538 nan 8.380 nan 0.000 0.422 119 N N 0.524 119.228 118.700 0.008 0.000 2.061 119 N HA -0.144 4.613 4.740 0.029 0.000 0.193 119 N C 1.573 177.097 175.510 0.024 0.000 1.030 119 N CA 0.980 54.037 53.050 0.013 0.000 0.856 119 N CB -0.018 38.470 38.487 0.000 0.000 1.023 119 N HN 0.300 nan 8.380 nan 0.000 0.424 120 K N 1.381 121.791 120.400 0.016 0.000 1.991 120 K HA -0.166 4.171 4.320 0.029 0.000 0.212 120 K C 2.063 178.702 176.600 0.065 0.000 1.049 120 K CA 1.180 57.484 56.287 0.028 0.000 0.932 120 K CB -0.137 32.359 32.500 -0.005 0.000 0.717 120 K HN 0.103 nan 8.250 nan 0.000 0.441 121 K N 1.389 121.818 120.400 0.049 0.000 2.020 121 K HA -0.257 4.081 4.320 0.029 0.000 0.212 121 K C 2.200 178.874 176.600 0.122 0.000 1.050 121 K CA 1.894 58.230 56.287 0.082 0.000 0.929 121 K CB -0.102 32.427 32.500 0.049 0.000 0.714 121 K HN 0.021 nan 8.250 nan 0.000 0.443 122 K N 0.917 121.363 120.400 0.076 0.000 2.009 122 K HA -0.225 4.112 4.320 0.029 0.000 0.210 122 K C 1.835 178.473 176.600 0.064 0.000 1.049 122 K CA 2.111 58.434 56.287 0.061 0.000 0.929 122 K CB -0.049 32.474 32.500 0.039 0.000 0.714 122 K HN 0.218 nan 8.250 nan 0.000 0.440 123 E N -0.355 119.888 120.200 0.071 0.000 2.070 123 E HA -0.226 4.141 4.350 0.029 0.000 0.197 123 E C 1.889 178.541 176.600 0.086 0.000 1.004 123 E CA 1.641 58.080 56.400 0.066 0.000 0.805 123 E CB -0.255 29.486 29.700 0.068 0.000 0.744 123 E HN 0.331 nan 8.360 nan 0.000 0.451 124 F N 1.936 121.883 119.950 -0.004 0.000 2.102 124 F HA -0.173 4.362 4.527 0.013 0.000 0.298 124 F C 2.020 177.818 175.800 -0.003 0.000 1.105 124 F CA 1.653 59.651 58.000 -0.004 0.000 1.239 124 F CB -0.014 38.983 39.000 -0.004 0.000 0.991 124 F HN -0.071 nan 8.300 nan 0.000 0.474 125 E N -0.425 119.792 120.200 0.030 0.000 2.110 125 E HA -0.264 4.103 4.350 0.029 0.000 0.193 125 E C 2.013 178.544 176.600 -0.116 0.000 0.988 125 E CA 1.426 57.792 56.400 -0.056 0.000 0.804 125 E CB -0.200 29.526 29.700 0.043 0.000 0.745 125 E HN 0.392 nan 8.360 nan 0.000 0.458 126 E N 0.008 120.163 120.200 -0.074 0.000 2.107 126 E HA -0.099 4.268 4.350 0.029 0.000 0.191 126 E C 1.898 178.437 176.600 -0.102 0.000 0.982 126 E CA 1.394 57.755 56.400 -0.066 0.000 0.809 126 E CB 0.030 29.712 29.700 -0.030 0.000 0.756 126 E HN 0.082 nan 8.360 nan 0.000 0.459 127 T N 0.017 114.485 114.554 -0.143 0.000 2.770 127 T HA -0.054 4.313 4.350 0.029 0.000 0.263 127 T C 1.869 176.428 174.700 -0.236 0.000 1.039 127 T CA 1.163 63.164 62.100 -0.164 0.000 1.142 127 T CB -0.451 68.329 68.868 -0.148 0.000 0.868 127 T HN 0.298 nan 8.240 nan 0.000 0.435 128 A N 1.705 124.282 122.820 -0.406 0.000 1.948 128 A HA -0.196 4.141 4.320 0.029 0.000 0.220 128 A C 2.215 179.683 177.584 -0.194 0.000 1.177 128 A CA 2.090 53.901 52.037 -0.377 0.000 0.636 128 A CB -0.562 18.127 19.000 -0.518 0.000 0.815 128 A HN 0.488 nan 8.150 nan 0.000 0.449 129 K N -0.278 120.030 120.400 -0.154 0.000 2.103 129 K HA -0.131 4.207 4.320 0.029 0.000 0.204 129 K C 2.207 178.762 176.600 -0.074 0.000 1.052 129 K CA 1.486 57.718 56.287 -0.092 0.000 0.945 129 K CB -0.132 32.326 32.500 -0.071 0.000 0.722 129 K HN 0.437 nan 8.250 nan 0.000 0.443 130 K N 0.642 120.995 120.400 -0.079 0.000 2.103 130 K HA -0.068 4.269 4.320 0.029 0.000 0.204 130 K C 1.792 178.359 176.600 -0.056 0.000 1.052 130 K CA 1.117 57.369 56.287 -0.058 0.000 0.945 130 K CB 0.100 32.567 32.500 -0.055 0.000 0.722 130 K HN 0.030 nan 8.250 nan 0.000 0.443 131 V N 1.519 121.389 119.914 -0.073 0.000 2.323 131 V HA -0.179 3.958 4.120 0.029 0.000 0.244 131 V C 2.603 178.666 176.094 -0.051 0.000 1.041 131 V CA 1.864 64.127 62.300 -0.062 0.000 1.025 131 V CB -0.606 31.170 31.823 -0.078 0.000 0.656 131 V HN 0.352 nan 8.190 nan 0.000 0.451 132 R N 1.126 121.590 120.500 -0.060 0.000 2.133 132 R HA -0.262 4.095 4.340 0.029 0.000 0.245 132 R C 2.409 178.690 176.300 -0.033 0.000 1.137 132 R CA 2.581 58.655 56.100 -0.044 0.000 0.947 132 R CB -0.686 29.585 30.300 -0.049 0.000 0.865 132 R HN 0.526 nan 8.270 nan 0.000 0.437 133 R N -0.488 119.991 120.500 -0.034 0.000 2.115 133 R HA -0.029 4.329 4.340 0.029 0.000 0.230 133 R C 1.996 178.282 176.300 -0.023 0.000 1.111 133 R CA 1.503 57.587 56.100 -0.026 0.000 0.976 133 R CB -0.402 29.883 30.300 -0.026 0.000 0.870 133 R HN 0.327 nan 8.270 nan 0.000 0.445 134 A N 1.077 123.882 122.820 -0.025 0.000 1.930 134 A HA -0.071 4.266 4.320 0.029 0.000 0.217 134 A C 2.131 179.705 177.584 -0.017 0.000 1.175 134 A CA 1.216 53.241 52.037 -0.020 0.000 0.627 134 A CB -0.413 18.573 19.000 -0.022 0.000 0.815 134 A HN 0.374 nan 8.150 nan 0.000 0.443 135 I N -0.338 120.221 120.570 -0.019 0.000 2.163 135 I HA -0.284 3.904 4.170 0.029 0.000 0.243 135 I C 2.537 178.647 176.117 -0.012 0.000 1.085 135 I CA 1.647 62.938 61.300 -0.015 0.000 1.347 135 I CB -0.367 37.624 38.000 -0.015 0.000 1.044 135 I HN 0.431 nan 8.210 nan 0.000 0.408 136 E N 0.295 120.487 120.200 -0.013 0.000 2.058 136 E HA -0.299 4.068 4.350 0.029 0.000 0.194 136 E C 2.240 178.834 176.600 -0.010 0.000 0.997 136 E CA 1.316 57.709 56.400 -0.011 0.000 0.801 136 E CB -0.149 29.544 29.700 -0.012 0.000 0.746 136 E HN 0.542 nan 8.360 nan 0.000 0.450 137 Q N 0.231 120.024 119.800 -0.011 0.000 2.135 137 Q HA -0.197 4.160 4.340 0.029 0.000 0.204 137 Q C 2.304 178.299 176.000 -0.008 0.000 0.981 137 Q CA 0.961 56.758 55.803 -0.010 0.000 0.856 137 Q CB -0.096 28.636 28.738 -0.010 0.000 0.902 137 Q HN 0.190 nan 8.270 nan 0.000 0.425 138 L N 0.300 121.517 121.223 -0.009 0.000 2.005 138 L HA -0.101 4.256 4.340 0.029 0.000 0.207 138 L C 2.181 179.048 176.870 -0.006 0.000 1.072 138 L CA 1.973 56.809 54.840 -0.007 0.000 0.744 138 L CB -0.658 41.396 42.059 -0.007 0.000 0.895 138 L HN 0.112 nan 8.230 nan 0.000 0.433 139 A N -0.609 122.207 122.820 -0.006 0.000 2.024 139 A HA -0.086 4.251 4.320 0.029 0.000 0.220 139 A C 2.210 179.791 177.584 -0.005 0.000 1.164 139 A CA 1.600 53.634 52.037 -0.005 0.000 0.643 139 A CB -1.004 17.993 19.000 -0.005 0.000 0.806 139 A HN 0.547 nan 8.150 nan 0.000 0.451 140 A N -1.299 121.517 122.820 -0.005 0.000 2.251 140 A HA 0.449 4.786 4.320 0.029 0.000 0.209 140 A C 1.172 178.753 177.584 -0.005 0.000 1.187 140 A CA -0.191 51.843 52.037 -0.005 0.000 0.823 140 A CB -0.381 18.616 19.000 -0.005 0.000 0.846 140 A HN 0.539 nan 8.150 nan 0.000 0.486 141 M N 0.000 119.597 119.600 -0.005 0.000 2.572 141 M HA 0.000 4.497 4.480 0.029 0.000 0.227 141 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 141 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 141 M HN 0.000 nan 8.290 nan 0.000 0.411