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 3hi2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKCPVCHQGE MVSGIKDIPY TFRGRKTVLK GIHGLYCVHC EESIMNKEES DATA SEQUENCE DAFMAQVKAF RASVNAETVA 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 0.000 176.303 176.300 0.004 0.000 0.000 1 M CA 0.000 55.302 55.300 0.003 0.000 0.000 1 M CB 0.000 32.599 32.600 -0.001 0.000 0.000 2 K N 0.878 121.285 120.400 0.012 0.000 2.098 2 K HA 0.513 4.842 4.320 0.015 0.000 0.261 2 K C -0.442 176.160 176.600 0.003 0.000 0.987 2 K CA -0.647 55.648 56.287 0.015 0.000 0.916 2 K CB 1.955 34.475 32.500 0.033 0.000 1.039 2 K HN 0.765 nan 8.250 nan 0.000 0.455 3 C N 3.801 123.093 119.300 -0.014 0.000 2.596 3 C HA 0.070 4.539 4.460 0.015 0.000 0.414 3 C C -1.127 173.787 174.990 -0.127 0.000 1.396 3 C CA -1.362 57.622 59.018 -0.057 0.000 1.698 3 C CB -0.330 27.382 27.740 -0.047 0.000 2.572 3 C HN 0.619 nan 8.230 nan 0.000 0.604 4 P HA -0.029 nan 4.420 nan 0.000 0.233 4 P C 1.154 178.224 177.300 -0.383 0.000 1.167 4 P CA 0.959 63.961 63.100 -0.164 0.000 0.770 4 P CB 0.064 31.720 31.700 -0.074 0.000 0.837 5 V N -0.266 119.426 119.914 -0.371 0.000 2.599 5 V HA -0.088 4.041 4.120 0.015 0.000 0.237 5 V C 2.622 178.464 176.094 -0.420 0.000 1.081 5 V CA 1.667 63.768 62.300 -0.331 0.000 1.107 5 V CB -1.127 30.614 31.823 -0.137 0.000 0.808 5 V HN 0.221 nan 8.190 nan 0.000 0.486 6 C N -0.924 118.221 119.300 -0.257 0.000 2.514 6 C HA 0.133 4.602 4.460 0.015 0.000 0.271 6 C C 1.465 176.435 174.990 -0.034 0.000 1.399 6 C CA 0.179 59.151 59.018 -0.076 0.000 1.765 6 C CB -1.273 26.528 27.740 0.102 0.000 1.893 6 C HN 0.756 nan 8.230 nan 0.000 0.531 7 H N 0.648 119.730 119.070 0.019 0.000 3.047 7 H HA -0.185 4.380 4.556 0.015 0.000 0.263 7 H C 1.033 176.344 175.328 -0.028 0.000 1.168 7 H CA 1.738 57.784 56.048 -0.004 0.000 1.152 7 H CB -1.964 27.795 29.762 -0.005 0.000 1.278 7 H HN 0.770 nan 8.280 nan 0.000 0.339 8 Q N -0.393 119.421 119.800 0.023 0.000 2.620 8 Q HA 0.203 4.552 4.340 0.015 0.000 0.232 8 Q C 1.543 177.508 176.000 -0.058 0.000 0.836 8 Q CA 0.599 56.361 55.803 -0.068 0.000 0.938 8 Q CB 0.700 29.274 28.738 -0.273 0.000 1.242 8 Q HN 0.292 nan 8.270 nan 0.000 0.624 9 G N 1.768 110.562 108.800 -0.011 0.000 2.406 9 G HA2 0.163 4.132 3.960 0.015 0.000 0.251 9 G HA3 0.163 4.132 3.960 0.015 0.000 0.251 9 G C -0.575 174.339 174.900 0.024 0.000 1.271 9 G CA -0.173 44.951 45.100 0.040 0.000 0.859 9 G HN -0.014 nan 8.290 nan 0.000 0.540 10 E N 1.151 121.364 120.200 0.020 0.000 2.392 10 E HA 0.194 4.553 4.350 0.015 0.000 0.264 10 E C 0.586 177.199 176.600 0.023 0.000 1.024 10 E CA 0.203 56.613 56.400 0.016 0.000 0.903 10 E CB 0.449 30.157 29.700 0.014 0.000 0.963 10 E HN 0.338 nan 8.360 nan 0.000 0.432 11 M N 3.109 122.716 119.600 0.012 0.000 2.209 11 M HA 0.336 4.826 4.480 0.015 0.000 0.355 11 M C -0.985 175.324 176.300 0.015 0.000 1.171 11 M CA -0.902 54.403 55.300 0.009 0.000 1.069 11 M CB 1.362 33.950 32.600 -0.019 0.000 1.622 11 M HN 0.138 nan 8.290 nan 0.000 0.459 12 V N 2.152 122.087 119.914 0.036 0.000 2.487 12 V HA 0.246 4.375 4.120 0.015 0.000 0.298 12 V C 0.112 176.237 176.094 0.053 0.000 1.028 12 V CA -0.736 61.587 62.300 0.039 0.000 0.860 12 V CB 2.081 33.929 31.823 0.040 0.000 0.991 12 V HN 0.922 nan 8.190 nan 0.000 0.427 13 S N 2.959 118.678 115.700 0.031 0.000 2.546 13 S HA 0.559 5.038 4.470 0.015 0.000 0.290 13 S C 0.547 175.146 174.600 -0.002 0.000 1.290 13 S CA 0.734 58.945 58.200 0.017 0.000 1.069 13 S CB 0.491 63.723 63.200 0.054 0.000 0.846 13 S HN 1.245 nan 8.310 nan 0.000 0.495 14 G N 2.076 110.824 108.800 -0.086 0.000 2.427 14 G HA2 0.475 4.444 3.960 0.015 0.000 0.306 14 G HA3 0.475 4.444 3.960 0.015 0.000 0.306 14 G C -1.945 172.840 174.900 -0.192 0.000 1.280 14 G CA -0.698 44.340 45.100 -0.104 0.000 0.837 14 G HN 0.522 nan 8.290 nan 0.000 0.482 15 I N 0.524 121.001 120.570 -0.156 0.000 2.545 15 I HA 0.558 4.737 4.170 0.015 0.000 0.292 15 I C -0.485 175.472 176.117 -0.267 0.000 1.040 15 I CA -0.636 60.595 61.300 -0.115 0.000 1.068 15 I CB 1.937 39.915 38.000 -0.037 0.000 1.251 15 I HN 0.443 nan 8.210 nan 0.000 0.424 16 K N 3.111 123.349 120.400 -0.269 0.000 2.508 16 K HA 0.404 4.733 4.320 0.015 0.000 0.260 16 K C -1.539 175.003 176.600 -0.096 0.000 0.949 16 K CA -0.940 55.161 56.287 -0.311 0.000 0.834 16 K CB 2.525 34.642 32.500 -0.638 0.000 1.365 16 K HN 0.397 nan 8.250 nan 0.000 0.437 17 D N 2.353 122.707 120.400 -0.076 0.000 2.280 17 D HA 0.302 4.951 4.640 0.015 0.000 0.243 17 D C -0.294 176.008 176.300 0.004 0.000 1.129 17 D CA -0.013 53.977 54.000 -0.017 0.000 0.848 17 D CB 0.779 41.564 40.800 -0.025 0.000 1.107 17 D HN 0.280 nan 8.370 nan 0.000 0.471 18 I N 3.955 124.564 120.570 0.065 0.000 2.355 18 I HA 0.226 4.405 4.170 0.015 0.000 0.288 18 I C -2.269 173.914 176.117 0.110 0.000 0.999 18 I CA -2.220 59.146 61.300 0.111 0.000 1.163 18 I CB 1.759 39.895 38.000 0.226 0.000 1.316 18 I HN -0.073 nan 8.210 nan 0.000 0.454 19 P HA 0.034 nan 4.420 nan 0.000 0.268 19 P C -1.356 176.046 177.300 0.169 0.000 1.205 19 P CA 0.302 63.446 63.100 0.074 0.000 0.771 19 P CB 0.295 32.020 31.700 0.041 0.000 0.858 20 Y N 1.524 121.801 120.300 -0.038 0.000 2.441 20 Y HA 0.488 5.044 4.550 0.010 0.000 0.334 20 Y C -0.913 175.001 175.900 0.023 0.000 1.061 20 Y CA -0.494 57.605 58.100 -0.003 0.000 1.032 20 Y CB 1.429 39.855 38.460 -0.057 0.000 1.266 20 Y HN 0.429 nan 8.280 nan 0.000 0.441 21 T N 2.973 117.177 114.554 -0.584 0.000 2.885 21 T HA 0.750 5.109 4.350 0.015 0.000 0.285 21 T C -1.543 172.913 174.700 -0.407 0.000 1.019 21 T CA -0.626 61.278 62.100 -0.327 0.000 1.010 21 T CB 1.892 70.680 68.868 -0.132 0.000 1.022 21 T HN 0.584 nan 8.240 nan 0.000 0.466 22 F N 2.560 122.381 119.950 -0.216 0.000 2.722 22 F HA 0.487 5.018 4.527 0.006 0.000 0.336 22 F C 0.276 176.039 175.800 -0.063 0.000 1.216 22 F CA -0.816 57.103 58.000 -0.136 0.000 1.065 22 F CB 1.394 40.383 39.000 -0.017 0.000 1.325 22 F HN 0.868 nan 8.300 nan 0.000 0.524 23 R N 4.135 124.261 120.500 -0.623 0.000 3.322 23 R HA -0.185 4.164 4.340 0.015 0.000 0.253 23 R C 0.941 177.104 176.300 -0.228 0.000 0.987 23 R CA 0.998 56.792 56.100 -0.511 0.000 0.666 23 R CB -1.858 27.991 30.300 -0.752 0.000 1.072 23 R HN 1.674 nan 8.270 nan 0.000 0.447 24 G N -0.626 108.092 108.800 -0.137 0.000 2.143 24 G HA2 -0.343 3.627 3.960 0.015 0.000 0.248 24 G HA3 -0.343 3.627 3.960 0.015 0.000 0.248 24 G C -0.022 174.875 174.900 -0.005 0.000 0.991 24 G CA 0.565 45.627 45.100 -0.063 0.000 0.689 24 G HN 0.350 nan 8.290 nan 0.000 0.522 25 R N -0.210 120.319 120.500 0.048 0.000 2.867 25 R HA 0.782 5.131 4.340 0.015 0.000 0.268 25 R C 0.161 176.637 176.300 0.293 0.000 1.014 25 R CA -0.351 55.852 56.100 0.171 0.000 0.946 25 R CB 1.834 32.244 30.300 0.184 0.000 1.208 25 R HN 0.634 nan 8.270 nan 0.000 0.477 26 K N -1.022 119.568 120.400 0.317 0.000 2.536 26 K HA 0.651 4.980 4.320 0.015 0.000 0.269 26 K C -1.030 175.498 176.600 -0.120 0.000 0.965 26 K CA -0.697 55.651 56.287 0.102 0.000 0.860 26 K CB 2.542 35.049 32.500 0.012 0.000 1.423 26 K HN 0.467 nan 8.250 nan 0.000 0.438 27 T N -0.113 114.185 114.554 -0.426 0.000 2.754 27 T HA 0.499 4.858 4.350 0.015 0.000 0.296 27 T C -1.800 172.758 174.700 -0.237 0.000 1.205 27 T CA -0.622 61.186 62.100 -0.486 0.000 1.009 27 T CB 1.814 70.014 68.868 -1.113 0.000 1.368 27 T HN 0.372 nan 8.240 nan 0.000 0.509 28 V N 3.020 122.834 119.914 -0.166 0.000 2.444 28 V HA 0.494 4.623 4.120 0.015 0.000 0.294 28 V C -0.357 175.694 176.094 -0.072 0.000 1.022 28 V CA -0.812 61.443 62.300 -0.075 0.000 0.850 28 V CB 1.434 33.231 31.823 -0.042 0.000 0.992 28 V HN 0.714 nan 8.190 nan 0.000 0.426 29 L N 4.566 125.769 121.223 -0.032 0.000 2.315 29 L HA 0.428 4.777 4.340 0.015 0.000 0.283 29 L C 0.209 177.096 176.870 0.028 0.000 1.089 29 L CA -0.284 54.542 54.840 -0.022 0.000 0.833 29 L CB 0.409 42.461 42.059 -0.012 0.000 1.170 29 L HN 0.472 nan 8.230 nan 0.000 0.442 30 K N 1.893 122.301 120.400 0.013 0.000 2.205 30 K HA 0.455 4.784 4.320 0.015 0.000 0.279 30 K C 0.724 177.352 176.600 0.046 0.000 1.027 30 K CA 0.313 56.612 56.287 0.021 0.000 0.932 30 K CB 1.366 33.871 32.500 0.008 0.000 1.032 30 K HN 0.669 nan 8.250 nan 0.000 0.466 31 G N 3.434 112.261 108.800 0.044 0.000 2.338 31 G HA2 -0.215 3.754 3.960 0.015 0.000 0.296 31 G HA3 -0.215 3.754 3.960 0.015 0.000 0.296 31 G C -0.187 174.781 174.900 0.114 0.000 1.040 31 G CA -0.328 44.810 45.100 0.063 0.000 1.004 31 G HN 0.360 nan 8.290 nan 0.000 0.509 32 I N 1.414 122.068 120.570 0.141 0.000 2.436 32 I HA 0.160 4.339 4.170 0.015 0.000 0.289 32 I C 1.035 177.294 176.117 0.237 0.000 1.083 32 I CA -0.860 60.568 61.300 0.213 0.000 1.372 32 I CB 0.256 38.419 38.000 0.271 0.000 1.408 32 I HN 0.233 nan 8.210 nan 0.000 0.516 33 H N 5.510 124.664 119.070 0.140 0.000 2.610 33 H HA 0.614 5.179 4.556 0.015 0.000 0.336 33 H C 0.161 175.517 175.328 0.046 0.000 1.087 33 H CA 0.383 56.509 56.048 0.130 0.000 1.405 33 H CB 1.318 31.121 29.762 0.068 0.000 1.460 33 H HN 0.808 nan 8.280 nan 0.000 0.538 34 G N 3.319 112.013 108.800 -0.176 0.000 2.340 34 G HA2 0.187 4.157 3.960 0.015 0.000 0.299 34 G HA3 0.187 4.157 3.960 0.015 0.000 0.299 34 G C -1.731 172.945 174.900 -0.373 0.000 1.291 34 G CA -0.816 44.107 45.100 -0.296 0.000 0.841 34 G HN 0.574 nan 8.290 nan 0.000 0.500 35 L N 0.973 121.964 121.223 -0.387 0.000 2.265 35 L HA 0.498 4.847 4.340 0.015 0.000 0.289 35 L C -1.061 175.593 176.870 -0.360 0.000 1.033 35 L CA -0.695 54.001 54.840 -0.240 0.000 0.814 35 L CB 0.818 42.794 42.059 -0.139 0.000 1.203 35 L HN 0.503 nan 8.230 nan 0.000 0.423 36 Y N 2.338 122.592 120.300 -0.077 0.000 2.331 36 Y HA 0.192 4.751 4.550 0.015 0.000 0.338 36 Y C 0.515 176.388 175.900 -0.045 0.000 0.992 36 Y CA -0.231 57.827 58.100 -0.070 0.000 1.121 36 Y CB 1.579 39.992 38.460 -0.079 0.000 1.184 36 Y HN 0.512 nan 8.280 nan 0.000 0.469 37 C N 4.837 124.188 119.300 0.086 0.000 2.642 37 C HA 0.137 4.606 4.460 0.015 0.000 0.420 37 C C 1.804 176.848 174.990 0.091 0.000 1.349 37 C CA -0.093 58.966 59.018 0.068 0.000 1.821 37 C CB -0.870 26.896 27.740 0.044 0.000 2.637 37 C HN 0.879 nan 8.230 nan 0.000 0.605 38 V N 2.922 122.887 119.914 0.084 0.000 3.461 38 V HA 0.066 4.195 4.120 0.015 0.000 0.267 38 V C 1.560 177.716 176.094 0.104 0.000 1.186 38 V CA 1.962 64.308 62.300 0.076 0.000 1.154 38 V CB -1.193 30.667 31.823 0.063 0.000 0.802 38 V HN 1.037 nan 8.190 nan 0.000 0.474 39 H N 0.237 119.312 119.070 0.009 0.000 2.481 39 H HA 0.350 4.916 4.556 0.015 0.000 0.291 39 H C 1.164 176.495 175.328 0.004 0.000 1.009 39 H CA 0.791 56.842 56.048 0.005 0.000 1.282 39 H CB 0.777 30.542 29.762 0.004 0.000 1.457 39 H HN 0.738 nan 8.280 nan 0.000 0.525 40 C N -0.778 118.507 119.300 -0.025 0.000 3.017 40 C HA 0.503 4.973 4.460 0.015 0.000 0.380 40 C C 1.133 176.115 174.990 -0.014 0.000 1.583 40 C CA -0.631 58.344 59.018 -0.072 0.000 1.616 40 C CB 1.590 29.313 27.740 -0.028 0.000 2.145 40 C HN 0.544 nan 8.230 nan 0.000 0.466 41 E N 0.223 120.419 120.200 -0.007 0.000 2.479 41 E HA 0.078 4.437 4.350 0.015 0.000 0.193 41 E C -0.037 176.591 176.600 0.047 0.000 1.049 41 E CA 0.099 56.517 56.400 0.029 0.000 0.870 41 E CB 0.150 29.861 29.700 0.019 0.000 0.944 41 E HN 0.627 nan 8.360 nan 0.000 0.492 42 E N 1.615 121.821 120.200 0.011 0.000 2.404 42 E HA 0.054 4.413 4.350 0.015 0.000 0.261 42 E C -0.470 176.091 176.600 -0.065 0.000 1.074 42 E CA -0.076 56.306 56.400 -0.031 0.000 0.917 42 E CB 0.685 30.354 29.700 -0.053 0.000 0.965 42 E HN 0.049 nan 8.360 nan 0.000 0.433 43 S N 2.330 117.923 115.700 -0.179 0.000 2.618 43 S HA 0.682 5.161 4.470 0.015 0.000 0.277 43 S C -0.656 173.757 174.600 -0.312 0.000 1.138 43 S CA -0.966 57.008 58.200 -0.377 0.000 0.844 43 S CB 0.779 63.504 63.200 -0.792 0.000 1.127 43 S HN 0.423 nan 8.310 nan 0.000 0.474 44 I N 1.172 121.547 120.570 -0.325 0.000 2.509 44 I HA 0.515 4.695 4.170 0.015 0.000 0.293 44 I C -0.757 175.226 176.117 -0.223 0.000 1.020 44 I CA -0.741 60.429 61.300 -0.217 0.000 1.088 44 I CB 1.992 39.906 38.000 -0.144 0.000 1.267 44 I HN 0.566 nan 8.210 nan 0.000 0.430 45 M N 5.321 124.822 119.600 -0.166 0.000 2.446 45 M HA 0.352 4.841 4.480 0.015 0.000 0.294 45 M C -0.682 175.577 176.300 -0.067 0.000 1.158 45 M CA -0.891 54.335 55.300 -0.123 0.000 0.899 45 M CB 2.330 34.843 32.600 -0.146 0.000 1.687 45 M HN 0.584 nan 8.290 nan 0.000 0.455 46 N N 2.015 120.692 118.700 -0.037 0.000 2.322 46 N HA 0.183 4.932 4.740 0.015 0.000 0.270 46 N C 0.389 175.890 175.510 -0.015 0.000 1.286 46 N CA -0.314 52.722 53.050 -0.023 0.000 0.948 46 N CB 0.469 38.946 38.487 -0.017 0.000 1.164 46 N HN 0.709 nan 8.380 nan 0.000 0.551 47 K N -0.422 119.971 120.400 -0.010 0.000 2.009 47 K HA -0.234 4.095 4.320 0.015 0.000 0.210 47 K C 1.699 178.300 176.600 0.003 0.000 1.049 47 K CA 1.627 57.912 56.287 -0.003 0.000 0.929 47 K CB -0.229 32.269 32.500 -0.004 0.000 0.714 47 K HN 0.698 nan 8.250 nan 0.000 0.440 48 E N 0.452 120.650 120.200 -0.003 0.000 2.051 48 E HA -0.240 4.120 4.350 0.015 0.000 0.192 48 E C 1.749 178.359 176.600 0.015 0.000 0.991 48 E CA 1.670 58.069 56.400 -0.001 0.000 0.799 48 E CB 0.032 29.721 29.700 -0.018 0.000 0.748 48 E HN 0.423 nan 8.360 nan 0.000 0.449 49 E N 0.065 120.275 120.200 0.017 0.000 2.077 49 E HA -0.146 4.213 4.350 0.015 0.000 0.193 49 E C 2.294 178.935 176.600 0.069 0.000 0.989 49 E CA 1.319 57.747 56.400 0.047 0.000 0.800 49 E CB -0.012 29.714 29.700 0.043 0.000 0.746 49 E HN 0.122 nan 8.360 nan 0.000 0.452 50 S N 1.004 116.729 115.700 0.041 0.000 2.356 50 S HA -0.166 4.313 4.470 0.015 0.000 0.223 50 S C 1.494 176.160 174.600 0.111 0.000 1.032 50 S CA 1.358 59.600 58.200 0.069 0.000 1.005 50 S CB -0.288 62.928 63.200 0.027 0.000 0.867 50 S HN 0.236 nan 8.310 nan 0.000 0.449 51 D N 1.686 122.122 120.400 0.060 0.000 2.123 51 D HA -0.030 4.619 4.640 0.015 0.000 0.196 51 D C 2.115 178.441 176.300 0.042 0.000 0.992 51 D CA 1.308 55.332 54.000 0.040 0.000 0.833 51 D CB -0.501 40.310 40.800 0.018 0.000 0.954 51 D HN 0.385 nan 8.370 nan 0.000 0.455 52 A N 0.234 123.090 122.820 0.060 0.000 1.898 52 A HA -0.141 4.188 4.320 0.015 0.000 0.216 52 A C 2.108 179.735 177.584 0.071 0.000 1.181 52 A CA 0.923 52.992 52.037 0.054 0.000 0.620 52 A CB -0.979 18.058 19.000 0.062 0.000 0.819 52 A HN 0.235 nan 8.150 nan 0.000 0.442 53 F N 0.263 120.196 119.950 -0.028 0.000 2.065 53 F HA -0.236 4.300 4.527 0.014 0.000 0.298 53 F C 2.220 177.968 175.800 -0.086 0.000 1.112 53 F CA 2.221 60.190 58.000 -0.051 0.000 1.212 53 F CB -0.194 38.780 39.000 -0.044 0.000 0.975 53 F HN 0.107 nan 8.300 nan 0.000 0.476 54 M N 0.236 119.793 119.600 -0.072 0.000 2.296 54 M HA -0.071 4.418 4.480 0.015 0.000 0.265 54 M C 2.412 178.589 176.300 -0.205 0.000 1.064 54 M CA 1.362 56.545 55.300 -0.195 0.000 1.109 54 M CB -1.988 30.591 32.600 -0.034 0.000 1.396 54 M HN 0.358 nan 8.290 nan 0.000 0.430 55 A N -0.185 122.557 122.820 -0.130 0.000 1.930 55 A HA -0.158 4.171 4.320 0.015 0.000 0.217 55 A C 2.136 179.638 177.584 -0.137 0.000 1.175 55 A CA 1.148 53.122 52.037 -0.105 0.000 0.627 55 A CB -0.452 18.515 19.000 -0.055 0.000 0.815 55 A HN 0.563 nan 8.150 nan 0.000 0.443 56 Q N -0.442 119.249 119.800 -0.182 0.000 2.083 56 Q HA -0.083 4.266 4.340 0.015 0.000 0.198 56 Q C 2.210 178.055 176.000 -0.259 0.000 0.969 56 Q CA 1.460 57.152 55.803 -0.185 0.000 0.838 56 Q CB -0.386 28.244 28.738 -0.180 0.000 0.900 56 Q HN 0.478 nan 8.270 nan 0.000 0.436 57 V N 1.718 121.335 119.914 -0.495 0.000 2.255 57 V HA -0.297 3.832 4.120 0.015 0.000 0.247 57 V C 2.148 178.051 176.094 -0.320 0.000 1.051 57 V CA 1.976 63.917 62.300 -0.599 0.000 1.018 57 V CB -0.422 30.866 31.823 -0.890 0.000 0.641 57 V HN 0.312 nan 8.190 nan 0.000 0.445 58 K N -0.140 120.103 120.400 -0.262 0.000 2.097 58 K HA -0.082 4.247 4.320 0.015 0.000 0.205 58 K C 2.294 178.812 176.600 -0.137 0.000 1.050 58 K CA 1.320 57.492 56.287 -0.191 0.000 0.938 58 K CB -0.409 32.007 32.500 -0.140 0.000 0.718 58 K HN 0.481 nan 8.250 nan 0.000 0.442 59 A N 1.085 123.851 122.820 -0.091 0.000 1.902 59 A HA -0.197 4.132 4.320 0.015 0.000 0.217 59 A C 1.995 179.585 177.584 0.009 0.000 1.181 59 A CA 1.295 53.310 52.037 -0.037 0.000 0.623 59 A CB -0.689 18.302 19.000 -0.015 0.000 0.818 59 A HN 0.351 nan 8.150 nan 0.000 0.443 60 F N 0.765 120.647 119.950 -0.114 0.000 2.134 60 F HA -0.129 4.408 4.527 0.016 0.000 0.299 60 F C 2.361 178.111 175.800 -0.085 0.000 1.097 60 F CA 1.738 59.705 58.000 -0.055 0.000 1.264 60 F CB -0.346 38.659 39.000 0.007 0.000 1.001 60 F HN 0.128 nan 8.300 nan 0.000 0.479 61 R N 0.108 120.395 120.500 -0.355 0.000 2.105 61 R HA -0.136 4.213 4.340 0.015 0.000 0.239 61 R C 2.458 178.574 176.300 -0.307 0.000 1.135 61 R CA 1.221 56.919 56.100 -0.669 0.000 0.967 61 R CB -0.891 28.855 30.300 -0.924 0.000 0.861 61 R HN 0.385 nan 8.270 nan 0.000 0.442 62 A N 0.392 123.094 122.820 -0.196 0.000 1.908 62 A HA -0.216 4.114 4.320 0.015 0.000 0.218 62 A C 2.210 179.738 177.584 -0.093 0.000 1.181 62 A CA 1.938 53.913 52.037 -0.104 0.000 0.627 62 A CB -0.685 18.272 19.000 -0.071 0.000 0.818 62 A HN 0.311 nan 8.150 nan 0.000 0.445 63 S N -0.780 114.845 115.700 -0.126 0.000 2.356 63 S HA -0.128 4.351 4.470 0.015 0.000 0.223 63 S C 1.909 176.426 174.600 -0.139 0.000 1.032 63 S CA 1.667 59.802 58.200 -0.108 0.000 1.005 63 S CB -0.452 62.702 63.200 -0.076 0.000 0.867 63 S HN 0.306 nan 8.310 nan 0.000 0.449 64 V N 2.105 121.868 119.914 -0.250 0.000 2.358 64 V HA -0.140 3.990 4.120 0.015 0.000 0.246 64 V C 1.998 178.075 176.094 -0.028 0.000 1.047 64 V CA 2.088 64.291 62.300 -0.161 0.000 1.035 64 V CB -1.060 30.658 31.823 -0.175 0.000 0.658 64 V HN 0.535 nan 8.190 nan 0.000 0.452 65 N N 0.363 119.076 118.700 0.023 0.000 2.309 65 N HA -0.066 4.683 4.740 0.015 0.000 0.182 65 N C 1.612 177.124 175.510 0.004 0.000 1.018 65 N CA 1.047 54.123 53.050 0.044 0.000 0.876 65 N CB -0.222 38.310 38.487 0.074 0.000 0.972 65 N HN 0.486 nan 8.380 nan 0.000 0.434 66 A N 0.550 123.363 122.820 -0.013 0.000 2.251 66 A HA 0.006 4.335 4.320 0.015 0.000 0.209 66 A C 0.670 178.246 177.584 -0.014 0.000 1.187 66 A CA 0.012 52.041 52.037 -0.013 0.000 0.823 66 A CB -0.022 18.969 19.000 -0.015 0.000 0.846 66 A HN 0.263 nan 8.150 nan 0.000 0.486 67 E N 0.925 121.114 120.200 -0.019 0.000 2.313 67 E HA 0.239 4.599 4.350 0.015 0.000 0.276 67 E C -0.625 175.967 176.600 -0.012 0.000 1.031 67 E CA -0.304 56.087 56.400 -0.016 0.000 0.857 67 E CB 0.541 30.229 29.700 -0.021 0.000 1.040 67 E HN 0.259 nan 8.360 nan 0.000 0.408 68 T N 2.881 117.430 114.554 -0.008 0.000 2.916 68 T HA 0.110 4.469 4.350 0.015 0.000 0.303 68 T C -0.284 174.411 174.700 -0.009 0.000 1.025 68 T CA -0.389 61.707 62.100 -0.007 0.000 1.142 68 T CB 0.829 69.695 68.868 -0.004 0.000 0.947 68 T HN 0.217 nan 8.240 nan 0.000 0.544 69 V N 3.154 123.061 119.914 -0.011 0.000 2.370 69 V HA 0.599 4.728 4.120 0.015 0.000 0.279 69 V C 0.594 176.683 176.094 -0.009 0.000 1.029 69 V CA -0.751 61.542 62.300 -0.012 0.000 0.870 69 V CB 0.952 32.764 31.823 -0.017 0.000 0.984 69 V HN 1.124 nan 8.190 nan 0.000 0.451 70 A N 0.000 122.816 122.820 -0.007 0.000 2.254 70 A HA 0.000 4.329 4.320 0.015 0.000 0.244 70 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 70 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 70 A HN 0.000 nan 8.150 nan 0.000 0.486