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 2hgj_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MKEGIHPKLV PARIICGCGN VIETYSTKPE IYVEVCSKCH PFYTGQQRFV DATA SEQUENCE DTEGRVERFQ RRYGDSYRKG R 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 0.000 176.285 176.300 -0.025 0.000 0.000 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.000 1 M CB 0.000 32.584 32.600 -0.026 0.000 0.000 2 K N 2.037 122.425 120.400 -0.021 0.000 3.278 2 K HA 0.363 4.683 4.320 0.000 0.000 0.200 2 K C -0.531 176.069 176.600 0.001 0.000 1.107 2 K CA 0.059 56.341 56.287 -0.008 0.000 0.923 2 K CB 0.651 33.155 32.500 0.006 0.000 0.787 2 K HN 0.515 nan 8.250 nan 0.000 0.481 3 E N -0.762 119.419 120.200 -0.031 0.000 3.242 3 E HA 0.049 4.399 4.350 0.000 0.000 0.122 3 E C 0.391 176.939 176.600 -0.086 0.000 0.893 3 E CA 0.117 56.490 56.400 -0.046 0.000 1.520 3 E CB 0.386 30.049 29.700 -0.062 0.000 1.004 3 E HN 0.373 nan 8.360 nan 0.000 0.373 4 G N 0.986 109.734 108.800 -0.086 0.000 2.587 4 G HA2 0.084 4.044 3.960 0.000 0.000 0.197 4 G HA3 0.084 4.044 3.960 0.000 0.000 0.197 4 G C 1.133 176.010 174.900 -0.037 0.000 1.540 4 G CA 0.761 45.823 45.100 -0.063 0.000 0.910 4 G HN 0.195 nan 8.290 nan 0.000 0.437 5 I N -3.370 117.171 120.570 -0.049 0.000 4.505 5 I HA 0.206 4.376 4.170 0.000 0.000 0.294 5 I C 1.172 177.445 176.117 0.259 0.000 1.144 5 I CA 0.763 62.113 61.300 0.083 0.000 1.325 5 I CB 0.405 38.458 38.000 0.089 0.000 1.663 5 I HN 0.582 nan 8.210 nan 0.000 0.454 6 H N -0.309 118.772 119.070 0.019 0.000 4.674 6 H HA -0.104 4.452 4.556 0.000 0.000 0.063 6 H C -2.209 173.146 175.328 0.045 0.000 0.626 6 H CA 0.916 56.982 56.048 0.031 0.000 0.897 6 H CB -2.396 27.383 29.762 0.029 0.000 0.409 6 H HN 0.206 nan 8.280 nan 0.000 0.815 7 P HA 0.231 nan 4.420 nan 0.000 0.262 7 P C -0.841 176.533 177.300 0.123 0.000 1.620 7 P CA 0.115 63.306 63.100 0.153 0.000 1.089 7 P CB 1.025 32.823 31.700 0.163 0.000 1.601 8 K N 2.986 123.439 120.400 0.087 0.000 7.076 8 K HA -0.126 4.194 4.320 0.000 0.000 0.747 8 K C -0.349 176.285 176.600 0.056 0.000 2.505 8 K CA 0.092 56.416 56.287 0.061 0.000 1.814 8 K CB -0.242 32.294 32.500 0.062 0.000 2.142 8 K HN 0.448 nan 8.250 nan 0.000 0.274 9 L N 3.338 124.582 121.223 0.035 0.000 2.527 9 L HA -0.160 4.180 4.340 0.000 0.000 0.308 9 L C 1.685 178.586 176.870 0.052 0.000 1.294 9 L CA 0.919 55.782 54.840 0.038 0.000 0.838 9 L CB 0.105 42.179 42.059 0.025 0.000 1.077 9 L HN 0.632 nan 8.230 nan 0.000 0.552 10 V N -0.598 119.367 119.914 0.084 0.000 3.605 10 V HA 0.022 4.142 4.120 0.000 0.000 0.262 10 V C -2.212 174.026 176.094 0.240 0.000 1.741 10 V CA -0.004 62.356 62.300 0.100 0.000 1.097 10 V CB 0.869 32.772 31.823 0.133 0.000 0.934 10 V HN 0.673 nan 8.190 nan 0.000 0.373 11 P HA 0.340 nan 4.420 nan 0.000 0.259 11 P C -0.447 177.067 177.300 0.357 0.000 1.635 11 P CA 1.166 64.498 63.100 0.387 0.000 1.199 11 P CB 0.447 32.174 31.700 0.044 0.000 1.850 12 A N 2.849 125.920 122.820 0.418 0.000 2.556 12 A HA 0.513 4.833 4.320 0.000 0.000 0.294 12 A C 0.342 177.971 177.584 0.074 0.000 1.091 12 A CA -1.004 51.114 52.037 0.134 0.000 0.704 12 A CB 1.460 20.485 19.000 0.042 0.000 1.300 12 A HN 0.340 nan 8.150 nan 0.000 0.406 13 R N -0.292 120.238 120.500 0.051 0.000 3.392 13 R HA 0.081 4.421 4.340 0.000 0.000 0.267 13 R C -0.816 175.489 176.300 0.009 0.000 0.949 13 R CA 0.823 56.942 56.100 0.032 0.000 1.164 13 R CB 0.022 30.333 30.300 0.019 0.000 1.085 13 R HN 0.870 nan 8.270 nan 0.000 0.487 14 I N 0.281 120.855 120.570 0.007 0.000 2.560 14 I HA 0.052 4.222 4.170 0.000 0.000 0.301 14 I C -1.749 174.370 176.117 0.002 0.000 1.842 14 I CA -0.447 60.851 61.300 -0.002 0.000 1.087 14 I CB 0.675 38.671 38.000 -0.007 0.000 1.659 14 I HN 0.446 nan 8.210 nan 0.000 0.514 15 I N 7.221 127.789 120.570 -0.003 0.000 2.465 15 I HA 0.720 4.890 4.170 0.000 0.000 0.291 15 I C 0.160 176.273 176.117 -0.006 0.000 1.014 15 I CA 0.003 61.302 61.300 -0.002 0.000 1.093 15 I CB 1.404 39.402 38.000 -0.004 0.000 1.267 15 I HN 0.738 nan 8.210 nan 0.000 0.431 16 C N 2.648 121.945 119.300 -0.004 0.000 3.321 16 C HA 1.075 5.535 4.460 0.000 0.000 0.363 16 C C 0.263 175.249 174.990 -0.007 0.000 1.705 16 C CA -0.310 58.704 59.018 -0.007 0.000 1.298 16 C CB 1.096 28.836 27.740 -0.001 0.000 2.086 16 C HN 1.195 nan 8.230 nan 0.000 0.438 17 G N -1.237 107.559 108.800 -0.008 0.000 2.302 17 G HA2 0.561 4.521 3.960 0.000 0.000 0.276 17 G HA3 0.561 4.521 3.960 0.000 0.000 0.276 17 G C -0.758 174.123 174.900 -0.032 0.000 1.316 17 G CA 0.391 45.486 45.100 -0.007 0.000 0.988 17 G HN 2.748 nan 8.290 nan 0.000 0.479 18 C N -2.342 116.914 119.300 -0.074 0.000 3.255 18 C HA 1.103 5.563 4.460 0.000 0.000 0.370 18 C C 0.735 175.480 174.990 -0.409 0.000 1.823 18 C CA 0.597 59.538 59.018 -0.128 0.000 1.131 18 C CB 1.179 28.914 27.740 -0.007 0.000 2.141 18 C HN 2.807 nan 8.230 nan 0.000 0.419 19 G N 0.131 108.782 108.800 -0.249 0.000 2.827 19 G HA2 0.691 4.651 3.960 0.000 0.000 0.202 19 G HA3 0.691 4.651 3.960 0.000 0.000 0.202 19 G C -2.110 172.865 174.900 0.125 0.000 1.185 19 G CA -0.303 44.624 45.100 -0.288 0.000 0.920 19 G HN 1.029 nan 8.290 nan 0.000 0.550 20 N N -0.232 118.538 118.700 0.116 0.000 2.287 20 N HA 0.440 5.180 4.740 0.000 0.000 0.289 20 N C 0.704 176.261 175.510 0.078 0.000 1.066 20 N CA -0.475 52.644 53.050 0.115 0.000 0.841 20 N CB 2.709 41.282 38.487 0.143 0.000 1.599 20 N HN 0.238 nan 8.380 nan 0.000 0.476 21 V N 1.754 121.710 119.914 0.070 0.000 2.205 21 V HA -0.100 4.020 4.120 0.000 0.000 0.160 21 V C 1.940 178.109 176.094 0.125 0.000 0.831 21 V CA 1.346 63.699 62.300 0.088 0.000 1.186 21 V CB -0.865 30.992 31.823 0.057 0.000 0.727 21 V HN 0.919 nan 8.190 nan 0.000 0.457 22 I N -3.083 117.583 120.570 0.160 0.000 4.300 22 I HA -0.459 3.711 4.170 0.000 0.000 0.079 22 I C 1.458 177.764 176.117 0.316 0.000 0.562 22 I CA 1.335 62.755 61.300 0.199 0.000 1.126 22 I CB -1.690 36.376 38.000 0.110 0.000 1.002 22 I HN 0.704 nan 8.210 nan 0.000 0.174 23 E N 0.435 120.755 120.200 0.201 0.000 3.681 23 E HA -0.361 3.989 4.350 0.000 0.000 0.426 23 E C 0.847 177.293 176.600 -0.258 0.000 1.644 23 E CA 2.432 58.870 56.400 0.063 0.000 1.736 23 E CB -0.937 28.875 29.700 0.187 0.000 1.533 23 E HN 0.663 nan 8.360 nan 0.000 0.395 24 T N 0.516 114.614 114.554 -0.761 0.000 3.722 24 T HA 0.083 4.433 4.350 0.000 0.000 0.247 24 T C -0.143 173.625 174.700 -1.552 0.000 1.004 24 T CA 0.616 62.108 62.100 -1.013 0.000 0.947 24 T CB -0.722 67.653 68.868 -0.820 0.000 1.114 24 T HN 0.287 nan 8.240 nan 0.000 0.633 25 Y N -1.136 119.165 120.300 0.003 0.000 2.809 25 Y HA 0.466 5.016 4.550 0.000 0.000 0.251 25 Y C 1.075 176.977 175.900 0.004 0.000 1.136 25 Y CA -1.046 57.056 58.100 0.003 0.000 1.185 25 Y CB 0.124 38.586 38.460 0.003 0.000 1.260 25 Y HN 0.265 nan 8.280 nan 0.000 0.576 26 S N -1.394 114.305 115.700 -0.001 0.000 3.765 26 S HA -0.055 4.415 4.470 0.000 0.000 0.144 26 S C 0.117 174.721 174.600 0.006 0.000 1.018 26 S CA 0.397 58.606 58.200 0.014 0.000 0.953 26 S CB -0.452 62.778 63.200 0.050 0.000 0.856 26 S HN 0.325 nan 8.310 nan 0.000 0.721 27 T N 1.035 115.588 114.554 -0.001 0.000 2.769 27 T HA 0.403 4.753 4.350 0.000 0.000 0.306 27 T C -0.408 174.290 174.700 -0.003 0.000 1.400 27 T CA -0.805 61.299 62.100 0.007 0.000 1.007 27 T CB 2.417 71.305 68.868 0.034 0.000 1.392 27 T HN 0.093 nan 8.240 nan 0.000 0.500 28 K N 0.813 121.215 120.400 0.003 0.000 2.976 28 K HA 0.375 4.695 4.320 0.000 0.000 0.335 28 K C -1.412 175.197 176.600 0.015 0.000 0.990 28 K CA -1.535 54.752 56.287 0.000 0.000 1.231 28 K CB -0.220 32.280 32.500 0.000 0.000 1.331 28 K HN 0.323 nan 8.250 nan 0.000 0.556 29 P HA -0.068 nan 4.420 nan 0.000 0.219 29 P C -1.134 176.185 177.300 0.031 0.000 1.231 29 P CA 0.883 63.989 63.100 0.010 0.000 0.673 29 P CB 0.192 31.885 31.700 -0.012 0.000 0.768 30 E N -1.221 118.996 120.200 0.030 0.000 7.422 30 E HA 0.069 4.419 4.350 0.000 0.000 0.196 30 E C -0.941 175.631 176.600 -0.047 0.000 0.903 30 E CA -0.141 56.321 56.400 0.104 0.000 1.673 30 E CB -0.935 28.851 29.700 0.144 0.000 0.890 30 E HN 0.342 nan 8.360 nan 0.000 0.271 31 I N 0.347 120.830 120.570 -0.145 0.000 2.656 31 I HA 0.632 4.802 4.170 0.000 0.000 0.292 31 I C -0.559 175.160 176.117 -0.663 0.000 1.144 31 I CA -0.858 60.125 61.300 -0.529 0.000 1.038 31 I CB 1.014 38.880 38.000 -0.223 0.000 1.244 31 I HN 0.589 nan 8.210 nan 0.000 0.420 32 Y N 3.341 123.645 120.300 0.006 0.000 3.572 32 Y HA 0.406 4.956 4.550 0.000 0.000 0.231 32 Y C -1.268 174.635 175.900 0.005 0.000 0.742 32 Y CA -1.220 56.883 58.100 0.005 0.000 1.207 32 Y CB -1.345 37.118 38.460 0.005 0.000 1.273 32 Y HN 0.185 nan 8.280 nan 0.000 0.685 33 V N 1.931 121.792 119.914 -0.089 0.000 2.326 33 V HA 0.211 4.331 4.120 0.000 0.000 0.254 33 V C 0.131 176.228 176.094 0.005 0.000 1.022 33 V CA -0.608 61.717 62.300 0.042 0.000 1.074 33 V CB 0.374 32.220 31.823 0.038 0.000 1.305 33 V HN 0.418 nan 8.190 nan 0.000 0.506 34 E N 1.293 121.503 120.200 0.017 0.000 1.858 34 E HA 0.430 4.780 4.350 0.000 0.000 0.267 34 E C -0.622 175.989 176.600 0.018 0.000 1.215 34 E CA -0.127 56.277 56.400 0.007 0.000 0.952 34 E CB 0.845 30.550 29.700 0.009 0.000 1.058 34 E HN 0.355 nan 8.360 nan 0.000 0.407 35 V N 2.490 122.413 119.914 0.014 0.000 3.001 35 V HA 0.414 4.534 4.120 0.000 0.000 0.314 35 V C -0.175 175.927 176.094 0.014 0.000 1.099 35 V CA -0.920 61.391 62.300 0.019 0.000 0.989 35 V CB 2.003 33.842 31.823 0.027 0.000 1.040 35 V HN 0.818 nan 8.190 nan 0.000 0.434 36 C N 1.246 120.556 119.300 0.016 0.000 2.667 36 C HA 0.956 5.416 4.460 0.000 0.000 0.323 36 C C 0.381 175.382 174.990 0.019 0.000 1.214 36 C CA -0.375 58.652 59.018 0.015 0.000 1.721 36 C CB 1.680 29.429 27.740 0.015 0.000 2.275 36 C HN 1.046 nan 8.230 nan 0.000 0.491 37 S N 0.314 116.027 115.700 0.021 0.000 2.790 37 S HA 0.547 5.017 4.470 0.000 0.000 0.292 37 S C -0.771 173.854 174.600 0.042 0.000 1.197 37 S CA -0.488 57.729 58.200 0.029 0.000 0.851 37 S CB 1.259 64.473 63.200 0.024 0.000 1.217 37 S HN 0.845 nan 8.310 nan 0.000 0.526 38 K N -0.581 119.854 120.400 0.059 0.000 2.772 38 K HA 0.706 5.026 4.320 0.000 0.000 0.312 38 K C -1.196 175.444 176.600 0.067 0.000 0.981 38 K CA -0.236 56.117 56.287 0.111 0.000 1.289 38 K CB 0.925 33.509 32.500 0.141 0.000 1.516 38 K HN 0.725 nan 8.250 nan 0.000 0.674 39 C N 0.918 120.266 119.300 0.080 0.000 2.864 39 C HA 0.212 4.672 4.460 0.000 0.000 0.351 39 C C -1.739 172.758 174.990 -0.821 0.000 0.957 39 C CA -0.492 58.392 59.018 -0.223 0.000 1.340 39 C CB -1.618 25.971 27.740 -0.251 0.000 1.628 39 C HN 0.945 nan 8.230 nan 0.000 0.434 40 H N 1.517 120.610 119.070 0.038 0.000 3.015 40 H HA 0.785 5.341 4.556 0.000 0.000 0.282 40 H C -2.276 173.101 175.328 0.081 0.000 1.508 40 H CA -0.591 55.488 56.048 0.052 0.000 1.209 40 H CB 0.521 30.296 29.762 0.022 0.000 1.869 40 H HN 0.356 nan 8.280 nan 0.000 0.591 41 P HA 0.341 nan 4.420 nan 0.000 0.339 41 P C -0.974 176.395 177.300 0.115 0.000 1.267 41 P CA -0.365 62.813 63.100 0.129 0.000 0.801 41 P CB 1.404 33.170 31.700 0.111 0.000 1.860 42 F N -1.493 118.344 119.950 -0.189 0.000 3.064 42 F HA 0.628 5.155 4.527 0.000 0.000 0.322 42 F C -1.240 174.472 175.800 -0.145 0.000 1.463 42 F CA -1.444 56.470 58.000 -0.143 0.000 1.044 42 F CB 0.527 39.452 39.000 -0.126 0.000 1.743 42 F HN 0.161 nan 8.300 nan 0.000 0.423 43 Y N 0.263 119.440 120.300 -1.872 0.000 2.409 43 Y HA 0.440 4.990 4.550 0.000 0.000 0.321 43 Y C -0.781 174.414 175.900 -1.175 0.000 1.209 43 Y CA -0.693 56.642 58.100 -1.274 0.000 1.086 43 Y CB 2.102 40.034 38.460 -0.879 0.000 1.320 43 Y HN 0.519 nan 8.280 nan 0.000 0.440 44 T N 1.400 115.751 114.554 -0.340 0.000 2.769 44 T HA 0.747 5.097 4.350 0.000 0.000 0.306 44 T C -0.951 173.673 174.700 -0.127 0.000 1.400 44 T CA -0.598 61.396 62.100 -0.175 0.000 1.007 44 T CB 2.252 71.108 68.868 -0.020 0.000 1.392 44 T HN 0.853 nan 8.240 nan 0.000 0.500 45 G N -0.005 108.747 108.800 -0.081 0.000 2.690 45 G HA2 0.693 4.653 3.960 0.000 0.000 0.293 45 G HA3 0.693 4.653 3.960 0.000 0.000 0.293 45 G C -1.516 173.361 174.900 -0.038 0.000 1.399 45 G CA -0.338 44.719 45.100 -0.072 0.000 0.890 45 G HN 0.712 nan 8.290 nan 0.000 0.485 46 Q N -1.060 118.721 119.800 -0.031 0.000 3.111 46 Q HA 0.533 4.873 4.340 0.000 0.000 0.372 46 Q C -1.534 174.464 176.000 -0.003 0.000 0.781 46 Q CA -0.621 55.175 55.803 -0.011 0.000 0.866 46 Q CB 1.642 30.376 28.738 -0.007 0.000 1.351 46 Q HN 0.510 nan 8.270 nan 0.000 0.453 47 Q N 0.877 120.685 119.800 0.012 0.000 2.304 47 Q HA 0.335 4.675 4.340 0.000 0.000 0.270 47 Q C -0.211 175.813 176.000 0.039 0.000 1.035 47 Q CA -0.334 55.488 55.803 0.032 0.000 0.781 47 Q CB 1.690 30.459 28.738 0.051 0.000 1.261 47 Q HN 0.740 nan 8.270 nan 0.000 0.444 48 R N 3.062 123.578 120.500 0.027 0.000 2.109 48 R HA -0.007 4.333 4.340 0.000 0.000 0.227 48 R C 0.634 176.975 176.300 0.068 0.000 1.132 48 R CA 1.905 57.965 56.100 -0.067 0.000 0.907 48 R CB -0.133 30.056 30.300 -0.184 0.000 0.825 48 R HN 0.701 nan 8.270 nan 0.000 0.432 49 F N -3.953 116.000 119.950 0.004 0.000 3.483 49 F HA 0.284 4.811 4.527 0.000 0.000 0.402 49 F C -0.229 175.572 175.800 0.002 0.000 1.202 49 F CA -0.960 57.042 58.000 0.004 0.000 1.337 49 F CB 0.574 39.577 39.000 0.006 0.000 2.157 49 F HN -0.141 nan 8.300 nan 0.000 0.723 50 V N 0.367 120.386 119.914 0.175 0.000 4.257 50 V HA -0.292 3.828 4.120 0.000 0.000 0.245 50 V C -1.330 174.806 176.094 0.070 0.000 0.411 50 V CA 1.605 63.943 62.300 0.065 0.000 0.907 50 V CB -2.506 29.302 31.823 -0.025 0.000 0.949 50 V HN 1.022 nan 8.190 nan 0.000 1.325 51 D N -2.293 118.177 120.400 0.117 0.000 2.747 51 D HA 0.660 5.300 4.640 0.000 0.000 0.218 51 D C -0.119 176.232 176.300 0.085 0.000 1.230 51 D CA 0.204 54.256 54.000 0.086 0.000 0.774 51 D CB 1.581 42.436 40.800 0.092 0.000 1.667 51 D HN 0.118 nan 8.370 nan 0.000 0.499 52 T N -0.644 113.934 114.554 0.040 0.000 2.583 52 T HA 0.542 4.892 4.350 0.000 0.000 0.201 52 T C -1.030 173.664 174.700 -0.010 0.000 1.084 52 T CA -0.332 61.779 62.100 0.018 0.000 1.217 52 T CB 0.892 69.769 68.868 0.014 0.000 2.084 52 T HN 0.742 nan 8.240 nan 0.000 0.418 53 E N -0.900 119.284 120.200 -0.027 0.000 3.973 53 E HA 0.292 4.642 4.350 0.000 0.000 0.392 53 E C -0.676 175.883 176.600 -0.069 0.000 2.060 53 E CA 0.666 57.032 56.400 -0.056 0.000 2.142 53 E CB -0.236 29.429 29.700 -0.058 0.000 1.154 53 E HN 0.837 nan 8.360 nan 0.000 0.553 54 G N -0.401 108.335 108.800 -0.106 0.000 3.302 54 G HA2 0.371 4.331 3.960 0.000 0.000 0.137 54 G HA3 0.371 4.331 3.960 0.000 0.000 0.137 54 G C 0.560 175.331 174.900 -0.215 0.000 1.353 54 G CA 1.151 46.174 45.100 -0.128 0.000 0.965 54 G HN 0.661 nan 8.290 nan 0.000 0.564 55 R N -1.810 118.557 120.500 -0.221 0.000 4.052 55 R HA -0.244 4.096 4.340 0.000 0.000 0.148 55 R C 1.136 177.307 176.300 -0.214 0.000 0.334 55 R CA 1.365 57.349 56.100 -0.193 0.000 0.718 55 R CB -1.730 28.298 30.300 -0.453 0.000 0.968 55 R HN 1.353 nan 8.270 nan 0.000 0.570 56 V N -1.421 118.008 119.914 -0.808 0.000 0.690 56 V HA -0.294 3.826 4.120 0.000 0.000 0.092 56 V C -0.541 175.470 176.094 -0.138 0.000 0.774 56 V CA 1.678 63.747 62.300 -0.385 0.000 3.098 56 V CB -0.724 30.962 31.823 -0.228 0.000 0.185 56 V HN 0.772 nan 8.190 nan 0.000 0.075 57 E N 0.033 120.153 120.200 -0.132 0.000 2.454 57 E HA 0.460 4.810 4.350 0.000 0.000 0.315 57 E C 0.259 176.594 176.600 -0.441 0.000 0.907 57 E CA 0.090 56.387 56.400 -0.173 0.000 0.797 57 E CB 1.857 31.590 29.700 0.055 0.000 1.396 57 E HN 0.644 nan 8.360 nan 0.000 0.389 58 R N 0.327 120.446 120.500 -0.634 0.000 3.440 58 R HA -0.366 3.974 4.340 0.000 0.000 0.591 58 R C 1.675 177.522 176.300 -0.755 0.000 0.249 58 R CA 2.991 58.527 56.100 -0.940 0.000 1.105 58 R CB -1.438 27.665 30.300 -1.994 0.000 0.666 58 R HN 0.438 nan 8.270 nan 0.000 0.426 59 F N 1.100 120.961 119.950 -0.149 0.000 1.990 59 F HA -0.193 4.334 4.527 0.000 0.000 0.294 59 F C 2.786 178.273 175.800 -0.521 0.000 1.177 59 F CA 1.538 59.354 58.000 -0.307 0.000 1.167 59 F CB -1.585 37.232 39.000 -0.306 0.000 0.971 59 F HN 0.381 nan 8.300 nan 0.000 0.483 60 Q N 0.799 120.622 119.800 0.040 0.000 2.268 60 Q HA -0.268 4.072 4.340 0.000 0.000 0.213 60 Q C 2.044 177.951 176.000 -0.154 0.000 0.995 60 Q CA 2.109 57.797 55.803 -0.191 0.000 0.901 60 Q CB -0.783 28.022 28.738 0.112 0.000 0.921 60 Q HN 0.522 nan 8.270 nan 0.000 0.421 61 R N 0.911 121.325 120.500 -0.142 0.000 2.126 61 R HA -0.106 4.234 4.340 0.000 0.000 0.224 61 R C 2.428 178.645 176.300 -0.139 0.000 1.128 61 R CA 1.957 57.973 56.100 -0.139 0.000 0.895 61 R CB -0.358 29.835 30.300 -0.178 0.000 0.817 61 R HN 0.258 nan 8.270 nan 0.000 0.435 62 R N -0.143 120.273 120.500 -0.141 0.000 2.189 62 R HA -0.277 4.063 4.340 0.000 0.000 0.252 62 R C 2.340 178.588 176.300 -0.087 0.000 1.134 62 R CA 2.425 58.475 56.100 -0.083 0.000 0.954 62 R CB -0.964 29.309 30.300 -0.045 0.000 0.890 62 R HN 0.454 nan 8.270 nan 0.000 0.443 63 Y N -0.019 120.131 120.300 -0.249 0.000 2.014 63 Y HA -0.298 4.252 4.550 0.000 0.000 0.270 63 Y C 2.873 178.185 175.900 -0.980 0.000 1.145 63 Y CA 0.500 58.231 58.100 -0.615 0.000 1.106 63 Y CB -0.925 37.209 38.460 -0.544 0.000 0.968 63 Y HN 0.311 nan 8.280 nan 0.000 0.484 64 G N 0.985 109.542 108.800 -0.406 0.000 2.719 64 G HA2 -0.424 3.536 3.960 0.000 0.000 0.219 64 G HA3 -0.424 3.536 3.960 0.000 0.000 0.219 64 G C 1.200 176.048 174.900 -0.085 0.000 1.234 64 G CA 1.806 46.810 45.100 -0.159 0.000 0.788 64 G HN 0.616 nan 8.290 nan 0.000 0.619 65 D N 0.620 120.977 120.400 -0.071 0.000 2.133 65 D HA -0.169 4.471 4.640 0.000 0.000 0.192 65 D C 2.445 178.738 176.300 -0.012 0.000 1.001 65 D CA 1.850 55.834 54.000 -0.026 0.000 0.844 65 D CB -0.980 39.798 40.800 -0.035 0.000 0.944 65 D HN 0.322 nan 8.370 nan 0.000 0.447 66 S N 0.411 116.070 115.700 -0.069 0.000 2.368 66 S HA -0.216 4.254 4.470 0.000 0.000 0.226 66 S C 1.987 176.662 174.600 0.124 0.000 1.044 66 S CA 1.420 59.616 58.200 -0.007 0.000 1.062 66 S CB -0.863 62.304 63.200 -0.055 0.000 0.931 66 S HN 0.470 nan 8.310 nan 0.000 0.440 67 Y N 1.256 121.589 120.300 0.054 0.000 2.006 67 Y HA -0.230 4.320 4.550 0.000 0.000 0.266 67 Y C 2.808 178.722 175.900 0.024 0.000 1.133 67 Y CA 1.114 59.237 58.100 0.038 0.000 1.098 67 Y CB -0.307 38.184 38.460 0.053 0.000 0.969 67 Y HN 0.096 nan 8.280 nan 0.000 0.482 68 R N 0.774 121.403 120.500 0.215 0.000 2.241 68 R HA -0.087 4.253 4.340 0.000 0.000 0.224 68 R C 1.802 178.144 176.300 0.070 0.000 1.101 68 R CA 0.826 56.989 56.100 0.105 0.000 0.995 68 R CB -0.444 29.900 30.300 0.074 0.000 0.870 68 R HN 0.369 nan 8.270 nan 0.000 0.463 69 K N -0.545 119.905 120.400 0.082 0.000 2.002 69 K HA -0.067 4.253 4.320 0.000 0.000 0.209 69 K C 2.132 178.768 176.600 0.060 0.000 1.048 69 K CA 1.559 57.881 56.287 0.058 0.000 0.930 69 K CB -0.523 32.010 32.500 0.055 0.000 0.714 69 K HN 0.353 nan 8.250 nan 0.000 0.438 70 G N 1.082 109.931 108.800 0.082 0.000 2.503 70 G HA2 -0.279 3.681 3.960 0.000 0.000 0.221 70 G HA3 -0.279 3.681 3.960 0.000 0.000 0.221 70 G C 0.483 175.408 174.900 0.041 0.000 1.131 70 G CA 1.087 46.225 45.100 0.063 0.000 0.756 70 G HN 0.408 nan 8.290 nan 0.000 0.572 71 R N 0.000 120.525 120.500 0.041 0.000 0.000 71 R HA 0.000 4.340 4.340 0.000 0.000 0.000 71 R CA 0.000 56.111 56.100 0.018 0.000 0.000 71 R CB 0.000 30.307 30.300 0.012 0.000 0.000 71 R HN 0.000 nan 8.270 nan 0.000 0.000