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 2c7n_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.220 176.300 -0.134 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.086 0.000 0.000 1 M CB 0.000 32.551 32.600 -0.081 0.000 0.000 2 Q N 3.263 122.956 119.800 -0.179 0.000 2.230 2 Q HA 0.775 5.115 4.340 -0.000 0.000 0.248 2 Q C -0.620 175.097 176.000 -0.471 0.000 0.915 2 Q CA -1.014 54.600 55.803 -0.315 0.000 0.900 2 Q CB 2.212 30.739 28.738 -0.350 0.000 1.229 2 Q HN 0.707 nan 8.270 nan 0.000 0.439 3 I N -1.658 118.579 120.570 -0.554 0.000 3.002 3 I HA 0.648 4.818 4.170 -0.000 0.000 0.310 3 I C -1.506 174.122 176.117 -0.816 0.000 1.087 3 I CA -1.969 58.964 61.300 -0.612 0.000 1.017 3 I CB 1.171 38.995 38.000 -0.293 0.000 1.226 3 I HN 0.629 nan 8.210 nan 0.000 0.443 4 F N 2.142 122.074 119.950 -0.031 0.000 2.546 4 F HA 0.753 5.280 4.527 -0.000 0.000 0.320 4 F C -0.071 175.700 175.800 -0.049 0.000 1.076 4 F CA -1.087 56.892 58.000 -0.035 0.000 0.928 4 F CB 2.080 41.062 39.000 -0.030 0.000 1.189 4 F HN 0.195 nan 8.300 nan 0.000 0.465 5 V N 2.561 122.551 119.914 0.126 0.000 2.409 5 V HA 0.363 4.483 4.120 -0.000 0.000 0.290 5 V C -0.422 175.658 176.094 -0.023 0.000 1.017 5 V CA -1.081 61.232 62.300 0.022 0.000 0.841 5 V CB 1.571 33.398 31.823 0.006 0.000 1.003 5 V HN 0.692 nan 8.190 nan 0.000 0.426 6 K N 2.824 123.135 120.400 -0.150 0.000 2.138 6 K HA 0.707 5.027 4.320 -0.000 0.000 0.263 6 K C 0.196 176.727 176.600 -0.115 0.000 0.965 6 K CA -0.309 55.864 56.287 -0.189 0.000 0.868 6 K CB 1.695 33.949 32.500 -0.410 0.000 1.083 6 K HN 0.867 nan 8.250 nan 0.000 0.443 7 T N -0.045 114.493 114.554 -0.027 0.000 2.937 7 T HA 0.301 4.651 4.350 -0.000 0.000 0.283 7 T C 1.193 175.929 174.700 0.059 0.000 1.012 7 T CA -0.876 61.241 62.100 0.028 0.000 0.997 7 T CB 0.675 69.555 68.868 0.019 0.000 1.136 7 T HN 0.547 nan 8.240 nan 0.000 0.551 8 L N 0.904 122.167 121.223 0.067 0.000 2.610 8 L HA 0.095 4.435 4.340 -0.000 0.000 0.232 8 L C 2.361 179.255 176.870 0.039 0.000 1.149 8 L CA 0.898 55.776 54.840 0.064 0.000 0.872 8 L CB -0.545 41.544 42.059 0.050 0.000 0.992 8 L HN 0.984 nan 8.230 nan 0.000 0.447 9 T N -4.645 109.926 114.554 0.028 0.000 3.122 9 T HA 0.273 4.623 4.350 -0.000 0.000 0.250 9 T C 1.457 176.165 174.700 0.013 0.000 1.067 9 T CA 0.405 62.516 62.100 0.018 0.000 0.966 9 T CB 0.668 69.543 68.868 0.013 0.000 1.002 9 T HN 0.404 nan 8.240 nan 0.000 0.542 10 G N 1.475 110.285 108.800 0.017 0.000 2.225 10 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 10 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 10 G C 0.043 174.939 174.900 -0.008 0.000 0.988 10 G CA 0.227 45.331 45.100 0.005 0.000 0.625 10 G HN 0.820 nan 8.290 nan 0.000 0.527 11 K N 1.387 121.785 120.400 -0.004 0.000 2.401 11 K HA 0.469 4.789 4.320 -0.000 0.000 0.278 11 K C -0.350 176.243 176.600 -0.012 0.000 1.018 11 K CA 0.574 56.857 56.287 -0.006 0.000 0.981 11 K CB 0.265 32.766 32.500 0.002 0.000 0.933 11 K HN 0.094 nan 8.250 nan 0.000 0.477 12 T N 4.952 119.500 114.554 -0.009 0.000 2.792 12 T HA 0.402 4.752 4.350 -0.000 0.000 0.280 12 T C -0.632 174.096 174.700 0.048 0.000 0.990 12 T CA -0.652 61.452 62.100 0.008 0.000 0.960 12 T CB 0.641 69.497 68.868 -0.021 0.000 0.939 12 T HN 0.341 nan 8.240 nan 0.000 0.439 13 I N 3.058 123.667 120.570 0.066 0.000 2.331 13 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 13 I C 0.797 176.989 176.117 0.125 0.000 0.998 13 I CA -0.141 61.201 61.300 0.070 0.000 1.267 13 I CB 1.349 39.368 38.000 0.033 0.000 1.386 13 I HN 0.538 nan 8.210 nan 0.000 0.476 14 T N 7.235 121.864 114.554 0.125 0.000 2.806 14 T HA 0.687 5.037 4.350 -0.000 0.000 0.290 14 T C -0.130 174.550 174.700 -0.033 0.000 0.966 14 T CA -0.444 61.704 62.100 0.079 0.000 1.060 14 T CB 0.524 69.484 68.868 0.154 0.000 0.927 14 T HN 0.260 nan 8.240 nan 0.000 0.485 15 L N 2.205 123.353 121.223 -0.124 0.000 2.370 15 L HA 0.588 4.928 4.340 -0.000 0.000 0.266 15 L C -0.301 176.486 176.870 -0.138 0.000 1.002 15 L CA -1.171 53.607 54.840 -0.104 0.000 0.818 15 L CB 2.310 44.309 42.059 -0.099 0.000 1.325 15 L HN 0.465 nan 8.230 nan 0.000 0.418 16 E N 2.282 122.425 120.200 -0.095 0.000 2.134 16 E HA 0.556 4.906 4.350 -0.000 0.000 0.278 16 E C -1.062 175.491 176.600 -0.079 0.000 0.959 16 E CA -0.441 55.906 56.400 -0.089 0.000 0.783 16 E CB 1.364 31.027 29.700 -0.060 0.000 1.095 16 E HN 0.387 nan 8.360 nan 0.000 0.399 17 V N 0.792 120.652 119.914 -0.089 0.000 3.165 17 V HA 0.734 4.854 4.120 -0.000 0.000 0.309 17 V C -0.940 175.113 176.094 -0.068 0.000 1.267 17 V CA -0.953 61.301 62.300 -0.076 0.000 1.067 17 V CB 2.215 33.984 31.823 -0.091 0.000 1.082 17 V HN 0.513 nan 8.190 nan 0.000 0.451 18 E N 0.738 120.904 120.200 -0.056 0.000 2.288 18 E HA 0.515 4.865 4.350 -0.000 0.000 0.268 18 E C -2.377 174.194 176.600 -0.048 0.000 0.885 18 E CA -2.083 54.288 56.400 -0.048 0.000 0.767 18 E CB 2.243 31.922 29.700 -0.035 0.000 1.220 18 E HN 0.526 nan 8.360 nan 0.000 0.427 19 P HA -0.151 nan 4.420 nan 0.000 0.218 19 P C 1.161 178.442 177.300 -0.031 0.000 1.148 19 P CA 1.342 64.417 63.100 -0.043 0.000 0.822 19 P CB 0.176 31.854 31.700 -0.038 0.000 0.784 20 S N -2.109 113.575 115.700 -0.026 0.000 2.547 20 S HA -0.061 4.409 4.470 -0.000 0.000 0.235 20 S C 0.674 175.264 174.600 -0.016 0.000 0.980 20 S CA 0.155 58.343 58.200 -0.020 0.000 0.941 20 S CB -1.145 62.044 63.200 -0.019 0.000 0.763 20 S HN 0.038 nan 8.310 nan 0.000 0.532 21 D N 3.630 124.019 120.400 -0.019 0.000 2.455 21 D HA 0.182 4.822 4.640 -0.000 0.000 0.241 21 D C 0.708 177.008 176.300 -0.001 0.000 1.138 21 D CA 0.586 54.577 54.000 -0.015 0.000 0.877 21 D CB 1.172 41.957 40.800 -0.025 0.000 1.187 21 D HN 0.522 nan 8.370 nan 0.000 0.451 22 T N -0.549 114.008 114.554 0.005 0.000 2.868 22 T HA 0.139 4.489 4.350 -0.000 0.000 0.292 22 T C 1.814 176.530 174.700 0.025 0.000 1.028 22 T CA -0.898 61.215 62.100 0.021 0.000 1.059 22 T CB 0.782 69.661 68.868 0.018 0.000 0.991 22 T HN 0.123 nan 8.240 nan 0.000 0.531 23 I N 1.117 121.717 120.570 0.050 0.000 2.264 23 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 23 I C 2.465 178.592 176.117 0.018 0.000 1.111 23 I CA 1.392 62.714 61.300 0.037 0.000 1.382 23 I CB -1.585 36.453 38.000 0.064 0.000 1.060 23 I HN 0.807 nan 8.210 nan 0.000 0.418 24 E N 0.868 121.081 120.200 0.021 0.000 2.070 24 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 24 E C 1.991 178.593 176.600 0.004 0.000 1.004 24 E CA 1.483 57.889 56.400 0.012 0.000 0.805 24 E CB -0.432 29.276 29.700 0.012 0.000 0.744 24 E HN 0.514 nan 8.360 nan 0.000 0.451 25 N N 1.400 120.101 118.700 0.002 0.000 2.166 25 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 25 N C 1.901 177.404 175.510 -0.012 0.000 1.019 25 N CA 1.135 54.182 53.050 -0.005 0.000 0.856 25 N CB 0.033 38.516 38.487 -0.007 0.000 0.993 25 N HN 0.037 nan 8.380 nan 0.000 0.426 26 V N 1.682 121.588 119.914 -0.014 0.000 2.343 26 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 26 V C 2.450 178.534 176.094 -0.018 0.000 1.051 26 V CA 1.601 63.887 62.300 -0.024 0.000 1.036 26 V CB -0.474 31.330 31.823 -0.032 0.000 0.654 26 V HN 0.337 nan 8.190 nan 0.000 0.451 27 K N 0.407 120.801 120.400 -0.011 0.000 2.074 27 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 27 K C 2.303 178.899 176.600 -0.006 0.000 1.048 27 K CA 1.581 57.864 56.287 -0.006 0.000 0.926 27 K CB -0.472 32.028 32.500 -0.001 0.000 0.713 27 K HN 0.491 nan 8.250 nan 0.000 0.444 28 A N 1.886 124.703 122.820 -0.006 0.000 1.902 28 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 28 A C 1.917 179.497 177.584 -0.008 0.000 1.181 28 A CA 1.637 53.671 52.037 -0.006 0.000 0.623 28 A CB -0.333 18.664 19.000 -0.005 0.000 0.818 28 A HN 0.209 nan 8.150 nan 0.000 0.443 29 K N -0.572 119.820 120.400 -0.013 0.000 2.063 29 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 29 K C 1.772 178.364 176.600 -0.013 0.000 1.048 29 K CA 1.433 57.710 56.287 -0.016 0.000 0.928 29 K CB -0.300 32.185 32.500 -0.024 0.000 0.713 29 K HN 0.377 nan 8.250 nan 0.000 0.442 30 I N 1.515 122.078 120.570 -0.012 0.000 2.252 30 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 30 I C 2.536 178.651 176.117 -0.003 0.000 1.102 30 I CA 1.472 62.768 61.300 -0.007 0.000 1.385 30 I CB -1.106 36.890 38.000 -0.006 0.000 1.064 30 I HN 0.320 nan 8.210 nan 0.000 0.414 31 Q N 0.473 120.271 119.800 -0.003 0.000 2.084 31 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 31 Q C 1.775 177.774 176.000 -0.002 0.000 0.978 31 Q CA 1.749 57.551 55.803 -0.001 0.000 0.844 31 Q CB 0.088 28.825 28.738 -0.001 0.000 0.898 31 Q HN 0.398 nan 8.270 nan 0.000 0.426 32 D N 0.409 120.807 120.400 -0.003 0.000 2.117 32 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 32 D C 1.648 177.947 176.300 -0.002 0.000 0.987 32 D CA 1.645 55.643 54.000 -0.003 0.000 0.829 32 D CB 0.004 40.801 40.800 -0.006 0.000 0.961 32 D HN 0.502 nan 8.370 nan 0.000 0.460 33 K N -0.160 120.239 120.400 -0.002 0.000 2.356 33 K HA 0.077 4.397 4.320 -0.000 0.000 0.195 33 K C 0.958 177.560 176.600 0.002 0.000 1.037 33 K CA 0.667 56.954 56.287 0.000 0.000 1.014 33 K CB 0.486 32.986 32.500 0.000 0.000 0.815 33 K HN -0.126 nan 8.250 nan 0.000 0.507 34 E N 0.103 120.304 120.200 0.002 0.000 2.572 34 E HA 0.111 4.461 4.350 -0.000 0.000 0.220 34 E C 0.818 177.420 176.600 0.003 0.000 0.945 34 E CA 0.533 56.935 56.400 0.004 0.000 1.070 34 E CB 1.250 30.953 29.700 0.005 0.000 1.090 34 E HN 0.484 nan 8.360 nan 0.000 0.506 35 G N 2.128 110.929 108.800 0.002 0.000 2.189 35 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.267 35 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.267 35 G C 0.391 175.293 174.900 0.003 0.000 0.975 35 G CA 0.455 45.556 45.100 0.002 0.000 0.644 35 G HN 0.283 nan 8.290 nan 0.000 0.537 36 I N 2.184 122.756 120.570 0.003 0.000 2.436 36 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 36 I C -1.807 174.312 176.117 0.003 0.000 1.083 36 I CA -2.031 59.272 61.300 0.004 0.000 1.372 36 I CB 0.949 38.952 38.000 0.005 0.000 1.408 36 I HN -0.124 nan 8.210 nan 0.000 0.516 37 P HA 0.061 nan 4.420 nan 0.000 0.268 37 P C -2.031 175.271 177.300 0.004 0.000 1.204 37 P CA -0.928 62.174 63.100 0.003 0.000 0.768 37 P CB 0.248 31.950 31.700 0.004 0.000 0.842 38 P HA -0.227 nan 4.420 nan 0.000 0.217 38 P C 0.810 178.114 177.300 0.005 0.000 1.148 38 P CA 1.557 64.659 63.100 0.003 0.000 0.828 38 P CB -0.211 31.491 31.700 0.003 0.000 0.783 39 D N -1.224 119.179 120.400 0.005 0.000 2.312 39 D HA -0.164 4.475 4.640 -0.000 0.000 0.211 39 D C 1.551 177.855 176.300 0.007 0.000 0.964 39 D CA 1.048 55.052 54.000 0.006 0.000 0.877 39 D CB -0.981 39.823 40.800 0.006 0.000 0.924 39 D HN 0.235 nan 8.370 nan 0.000 0.515 40 Q N -0.651 119.153 119.800 0.006 0.000 2.319 40 Q HA 0.131 4.471 4.340 -0.000 0.000 0.202 40 Q C 0.040 176.044 176.000 0.008 0.000 0.896 40 Q CA 0.008 55.815 55.803 0.007 0.000 0.942 40 Q CB 0.409 29.151 28.738 0.007 0.000 1.083 40 Q HN 0.429 nan 8.270 nan 0.000 0.510 41 Q N 1.098 120.902 119.800 0.008 0.000 2.274 41 Q HA 0.320 4.660 4.340 -0.000 0.000 0.256 41 Q C -0.684 175.321 176.000 0.008 0.000 0.927 41 Q CA 0.003 55.811 55.803 0.008 0.000 0.939 41 Q CB 1.105 29.846 28.738 0.006 0.000 1.201 41 Q HN 0.026 nan 8.270 nan 0.000 0.426 42 R N 2.937 123.444 120.500 0.011 0.000 2.337 42 R HA 0.403 4.743 4.340 -0.000 0.000 0.319 42 R C -0.759 175.550 176.300 0.014 0.000 0.954 42 R CA -0.463 55.642 56.100 0.010 0.000 0.840 42 R CB 0.962 31.268 30.300 0.011 0.000 1.164 42 R HN 0.425 nan 8.270 nan 0.000 0.472 43 L N 4.428 125.652 121.223 0.001 0.000 2.350 43 L HA 0.510 4.850 4.340 -0.000 0.000 0.275 43 L C -0.035 176.830 176.870 -0.009 0.000 1.099 43 L CA -0.548 54.292 54.840 0.000 0.000 0.808 43 L CB 0.958 43.001 42.059 -0.026 0.000 1.149 43 L HN 0.465 nan 8.230 nan 0.000 0.442 44 I N 2.476 123.070 120.570 0.040 0.000 2.545 44 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 44 I C -1.145 175.052 176.117 0.134 0.000 1.040 44 I CA -0.379 60.946 61.300 0.041 0.000 1.068 44 I CB 2.320 40.351 38.000 0.051 0.000 1.251 44 I HN 0.332 nan 8.210 nan 0.000 0.424 45 F N 5.383 125.272 119.950 -0.101 0.000 2.605 45 F HA 0.620 5.147 4.527 -0.000 0.000 0.320 45 F C 0.240 176.028 175.800 -0.021 0.000 1.159 45 F CA -0.484 57.486 58.000 -0.050 0.000 0.999 45 F CB 1.801 40.751 39.000 -0.084 0.000 1.258 45 F HN 0.639 nan 8.300 nan 0.000 0.464 46 A N 3.796 126.160 122.820 -0.759 0.000 2.687 46 A HA 0.207 4.527 4.320 -0.000 0.000 0.299 46 A C 1.606 179.081 177.584 -0.180 0.000 1.497 46 A CA 1.531 53.258 52.037 -0.516 0.000 0.751 46 A CB -2.132 16.585 19.000 -0.471 0.000 1.048 46 A HN 2.777 nan 8.150 nan 0.000 0.464 47 G N -1.832 106.881 108.800 -0.145 0.000 2.179 47 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 47 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 47 G C 0.058 174.940 174.900 -0.029 0.000 0.977 47 G CA 1.188 46.242 45.100 -0.076 0.000 0.641 47 G HN 1.321 nan 8.290 nan 0.000 0.533 48 K N 0.423 120.814 120.400 -0.016 0.000 2.324 48 K HA 0.482 4.802 4.320 -0.000 0.000 0.253 48 K C 0.097 176.678 176.600 -0.032 0.000 0.932 48 K CA -0.686 55.612 56.287 0.018 0.000 0.799 48 K CB 1.607 34.176 32.500 0.114 0.000 1.154 48 K HN 0.249 nan 8.250 nan 0.000 0.425 49 Q N 2.540 122.331 119.800 -0.014 0.000 2.297 49 Q HA 0.144 4.484 4.340 -0.000 0.000 0.267 49 Q C -0.452 175.508 176.000 -0.067 0.000 1.006 49 Q CA -0.000 55.784 55.803 -0.032 0.000 0.896 49 Q CB 0.539 29.276 28.738 -0.001 0.000 1.186 49 Q HN 0.314 nan 8.270 nan 0.000 0.392 50 L N 2.918 124.050 121.223 -0.152 0.000 2.331 50 L HA 0.233 4.573 4.340 -0.000 0.000 0.278 50 L C 0.389 177.255 176.870 -0.006 0.000 1.106 50 L CA -0.107 54.578 54.840 -0.258 0.000 0.824 50 L CB 0.449 42.275 42.059 -0.388 0.000 1.142 50 L HN 0.495 nan 8.230 nan 0.000 0.443 51 E N 1.754 122.048 120.200 0.156 0.000 2.249 51 E HA 0.055 4.405 4.350 -0.000 0.000 0.280 51 E C -0.188 176.487 176.600 0.126 0.000 1.016 51 E CA -0.712 55.773 56.400 0.141 0.000 0.830 51 E CB 1.709 31.510 29.700 0.169 0.000 1.081 51 E HN 0.504 nan 8.360 nan 0.000 0.395 52 D N 2.504 122.948 120.400 0.073 0.000 2.123 52 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 52 D C 1.675 178.009 176.300 0.057 0.000 0.992 52 D CA 1.200 55.232 54.000 0.054 0.000 0.833 52 D CB -0.118 40.703 40.800 0.034 0.000 0.954 52 D HN 0.680 nan 8.370 nan 0.000 0.455 53 G N -0.072 108.760 108.800 0.054 0.000 2.985 53 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.209 53 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.209 53 G C 0.863 175.786 174.900 0.039 0.000 1.165 53 G CA -0.183 44.940 45.100 0.038 0.000 0.776 53 G HN 0.033 nan 8.290 nan 0.000 0.541 54 R N 0.151 120.695 120.500 0.074 0.000 2.541 54 R HA 0.465 4.805 4.340 -0.000 0.000 0.263 54 R C 0.430 176.778 176.300 0.079 0.000 1.112 54 R CA -0.009 56.124 56.100 0.056 0.000 1.170 54 R CB 0.405 30.752 30.300 0.079 0.000 1.167 54 R HN 0.237 nan 8.270 nan 0.000 0.582 55 T N -2.876 111.697 114.554 0.032 0.000 2.949 55 T HA 0.342 4.692 4.350 -0.000 0.000 0.287 55 T C 1.693 176.455 174.700 0.104 0.000 1.034 55 T CA -0.917 61.210 62.100 0.044 0.000 1.018 55 T CB 0.839 69.705 68.868 -0.004 0.000 1.135 55 T HN 0.397 nan 8.240 nan 0.000 0.532 56 L N 1.004 122.266 121.223 0.065 0.000 2.046 56 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 56 L C 3.192 180.077 176.870 0.024 0.000 1.077 56 L CA 1.846 56.714 54.840 0.047 0.000 0.747 56 L CB -0.872 41.160 42.059 -0.046 0.000 0.896 56 L HN 0.958 nan 8.230 nan 0.000 0.432 57 S N -0.852 114.840 115.700 -0.013 0.000 2.400 57 S HA -0.222 4.248 4.470 -0.000 0.000 0.232 57 S C 1.524 176.099 174.600 -0.042 0.000 1.025 57 S CA 1.433 59.618 58.200 -0.026 0.000 0.993 57 S CB -0.538 62.644 63.200 -0.030 0.000 0.808 57 S HN 0.386 nan 8.310 nan 0.000 0.478 58 D N 0.830 121.172 120.400 -0.097 0.000 2.182 58 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 58 D C 0.878 177.002 176.300 -0.293 0.000 0.986 58 D CA 1.201 55.054 54.000 -0.245 0.000 0.847 58 D CB -0.342 40.208 40.800 -0.416 0.000 0.942 58 D HN 0.645 nan 8.370 nan 0.000 0.467 59 Y N -0.462 119.852 120.300 0.023 0.000 2.485 59 Y HA 0.126 4.676 4.550 -0.000 0.000 0.260 59 Y C 0.671 176.648 175.900 0.129 0.000 1.173 59 Y CA -0.366 57.793 58.100 0.099 0.000 1.252 59 Y CB -0.007 38.525 38.460 0.121 0.000 1.123 59 Y HN -0.184 nan 8.280 nan 0.000 0.524 60 N N 0.681 119.464 118.700 0.139 0.000 2.747 60 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 60 N C -0.854 174.663 175.510 0.010 0.000 1.107 60 N CA 0.305 53.421 53.050 0.110 0.000 0.707 60 N CB -1.561 37.037 38.487 0.185 0.000 1.054 60 N HN 0.386 nan 8.380 nan 0.000 0.555 61 I N 1.005 121.450 120.570 -0.208 0.000 2.452 61 I HA 0.065 4.235 4.170 -0.000 0.000 0.287 61 I C 1.029 177.022 176.117 -0.207 0.000 1.079 61 I CA 0.288 61.303 61.300 -0.476 0.000 1.387 61 I CB 0.653 38.296 38.000 -0.595 0.000 1.404 61 I HN 0.209 nan 8.210 nan 0.000 0.522 62 Q N 5.477 125.185 119.800 -0.152 0.000 2.633 62 Q HA 0.385 4.725 4.340 -0.000 0.000 0.292 62 Q C -0.683 175.274 176.000 -0.072 0.000 1.089 62 Q CA -1.253 54.508 55.803 -0.069 0.000 0.811 62 Q CB 1.882 30.617 28.738 -0.005 0.000 1.472 62 Q HN 0.481 nan 8.270 nan 0.000 0.464 63 K N 0.672 121.045 120.400 -0.046 0.000 2.484 63 K HA -0.049 4.271 4.320 -0.000 0.000 0.280 63 K C -0.561 176.030 176.600 -0.015 0.000 1.013 63 K CA 0.476 56.731 56.287 -0.052 0.000 1.029 63 K CB 0.347 32.831 32.500 -0.026 0.000 0.902 63 K HN 0.656 nan 8.250 nan 0.000 0.481 64 E N -0.003 120.159 120.200 -0.063 0.000 3.496 64 E HA -0.173 4.177 4.350 -0.000 0.000 0.300 64 E C -0.915 175.806 176.600 0.202 0.000 0.877 64 E CA 1.138 57.598 56.400 0.099 0.000 1.050 64 E CB -1.276 28.576 29.700 0.254 0.000 1.532 64 E HN 0.725 nan 8.360 nan 0.000 0.447 65 S N 0.460 116.202 115.700 0.069 0.000 2.568 65 S HA 0.246 4.716 4.470 -0.000 0.000 0.282 65 S C 0.289 175.012 174.600 0.205 0.000 1.338 65 S CA 0.212 58.496 58.200 0.140 0.000 1.045 65 S CB 1.033 64.187 63.200 -0.076 0.000 0.873 65 S HN 0.177 nan 8.310 nan 0.000 0.516 66 T N 3.709 118.467 114.554 0.340 0.000 2.786 66 T HA 0.494 4.844 4.350 -0.000 0.000 0.283 66 T C -0.534 174.375 174.700 0.350 0.000 0.992 66 T CA -0.558 61.721 62.100 0.298 0.000 0.954 66 T CB 0.531 69.537 68.868 0.231 0.000 0.934 66 T HN 0.160 nan 8.240 nan 0.000 0.440 67 L N 2.805 124.157 121.223 0.215 0.000 2.358 67 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 67 L C 0.083 176.984 176.870 0.052 0.000 1.032 67 L CA -0.577 54.404 54.840 0.236 0.000 0.805 67 L CB 0.771 42.895 42.059 0.108 0.000 1.253 67 L HN 0.629 nan 8.230 nan 0.000 0.452 68 H N 0.195 119.319 119.070 0.091 0.000 2.670 68 H HA 0.762 5.318 4.556 -0.000 0.000 0.361 68 H C -1.178 174.168 175.328 0.031 0.000 1.169 68 H CA -0.620 55.458 56.048 0.050 0.000 1.198 68 H CB 1.901 31.680 29.762 0.029 0.000 1.700 68 H HN 0.369 nan 8.280 nan 0.000 0.542 69 L N 2.173 123.468 121.223 0.120 0.000 2.409 69 L HA 0.595 4.935 4.340 -0.000 0.000 0.272 69 L C -1.670 175.239 176.870 0.066 0.000 0.980 69 L CA -0.561 54.319 54.840 0.066 0.000 0.826 69 L CB 1.509 43.587 42.059 0.032 0.000 1.268 69 L HN 0.445 nan 8.230 nan 0.000 0.407 70 V N 5.426 125.369 119.914 0.048 0.000 2.555 70 V HA 0.541 4.661 4.120 -0.000 0.000 0.302 70 V C -0.491 175.617 176.094 0.023 0.000 1.038 70 V CA -0.660 61.661 62.300 0.036 0.000 0.887 70 V CB 1.786 33.627 31.823 0.030 0.000 0.991 70 V HN 0.570 nan 8.190 nan 0.000 0.434 71 L N 4.348 125.583 121.223 0.019 0.000 2.325 71 L HA 0.533 4.873 4.340 -0.000 0.000 0.279 71 L C 0.603 177.479 176.870 0.011 0.000 1.054 71 L CA -0.123 54.725 54.840 0.014 0.000 0.804 71 L CB 1.033 43.100 42.059 0.012 0.000 1.200 71 L HN 0.528 nan 8.230 nan 0.000 0.436 72 R N 2.994 123.500 120.500 0.010 0.000 2.491 72 R HA 0.200 4.540 4.340 -0.000 0.000 0.283 72 R C 0.759 177.063 176.300 0.007 0.000 1.072 72 R CA -0.276 55.828 56.100 0.008 0.000 1.048 72 R CB 0.659 30.963 30.300 0.007 0.000 0.983 72 R HN 0.612 nan 8.270 nan 0.000 0.450 73 L N 1.641 122.867 121.223 0.006 0.000 2.145 73 L HA 0.113 4.453 4.340 -0.000 0.000 0.201 73 L C 1.306 178.179 176.870 0.005 0.000 1.075 73 L CA 1.081 55.925 54.840 0.006 0.000 0.773 73 L CB -0.100 41.962 42.059 0.005 0.000 0.936 73 L HN 0.800 nan 8.230 nan 0.000 0.451 74 R N 0.000 120.503 120.500 0.005 0.000 0.000 74 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 74 R CA 0.000 nan 56.100 nan 0.000 0.000 74 R CB 0.000 nan 30.300 nan 0.000 0.000 74 R HN 0.000 nan 8.270 nan 0.000 0.000