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 2hth_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 0.000 176.217 176.300 -0.138 0.000 0.000 1 M CA 0.000 55.243 55.300 -0.095 0.000 0.000 1 M CB 0.000 32.546 32.600 -0.089 0.000 0.000 2 Q N 5.468 125.155 119.800 -0.189 0.000 2.278 2 Q HA 0.688 5.028 4.340 0.000 0.000 0.257 2 Q C -0.718 175.010 176.000 -0.453 0.000 0.928 2 Q CA -0.484 55.141 55.803 -0.298 0.000 0.932 2 Q CB 2.067 30.613 28.738 -0.319 0.000 1.221 2 Q HN 0.729 nan 8.270 nan 0.000 0.434 3 I N -1.797 118.500 120.570 -0.454 0.000 2.957 3 I HA 0.641 4.812 4.170 0.000 0.000 0.310 3 I C -1.075 174.717 176.117 -0.542 0.000 1.063 3 I CA -1.145 59.844 61.300 -0.517 0.000 1.033 3 I CB 1.454 39.286 38.000 -0.280 0.000 1.230 3 I HN 0.234 nan 8.210 nan 0.000 0.447 4 F N 2.497 122.408 119.950 -0.065 0.000 2.492 4 F HA 0.723 5.250 4.527 0.001 0.000 0.327 4 F C -0.158 175.588 175.800 -0.089 0.000 1.079 4 F CA -1.041 56.919 58.000 -0.067 0.000 0.967 4 F CB 2.042 41.005 39.000 -0.061 0.000 1.169 4 F HN 0.112 nan 8.300 nan 0.000 0.472 5 V N 2.725 122.706 119.914 0.112 0.000 2.447 5 V HA 0.316 4.436 4.120 0.000 0.000 0.292 5 V C -0.389 175.687 176.094 -0.030 0.000 1.021 5 V CA -1.233 61.069 62.300 0.004 0.000 0.850 5 V CB 1.530 33.356 31.823 0.004 0.000 1.005 5 V HN 0.602 nan 8.190 nan 0.000 0.426 6 K N 3.080 123.394 120.400 -0.144 0.000 2.234 6 K HA 0.561 4.881 4.320 0.000 0.000 0.282 6 K C 0.375 176.963 176.600 -0.020 0.000 1.039 6 K CA -0.251 55.969 56.287 -0.112 0.000 0.928 6 K CB 1.884 34.262 32.500 -0.204 0.000 1.039 6 K HN 0.868 nan 8.250 nan 0.000 0.470 7 T N -1.164 113.399 114.554 0.015 0.000 2.937 7 T HA 0.282 4.632 4.350 0.000 0.000 0.283 7 T C 0.671 175.402 174.700 0.051 0.000 1.012 7 T CA -0.857 61.267 62.100 0.039 0.000 0.997 7 T CB 0.615 69.498 68.868 0.025 0.000 1.136 7 T HN 0.186 nan 8.240 nan 0.000 0.551 8 L N 1.596 122.847 121.223 0.047 0.000 2.627 8 L HA 0.218 4.558 4.340 0.000 0.000 0.232 8 L C 2.371 179.256 176.870 0.026 0.000 1.150 8 L CA 0.946 55.811 54.840 0.042 0.000 0.917 8 L CB -1.202 40.879 42.059 0.036 0.000 1.104 8 L HN 1.058 nan 8.230 nan 0.000 0.445 9 T N -5.232 109.334 114.554 0.020 0.000 3.081 9 T HA 0.314 4.664 4.350 0.000 0.000 0.250 9 T C 1.547 176.253 174.700 0.010 0.000 1.100 9 T CA 0.563 62.671 62.100 0.013 0.000 1.038 9 T CB 0.334 69.208 68.868 0.009 0.000 0.962 9 T HN 0.357 nan 8.240 nan 0.000 0.516 10 G N 1.525 110.333 108.800 0.014 0.000 2.195 10 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 10 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 10 G C 0.029 174.926 174.900 -0.005 0.000 0.984 10 G CA 0.128 45.231 45.100 0.007 0.000 0.633 10 G HN 0.874 nan 8.290 nan 0.000 0.525 11 K N 1.530 121.929 120.400 -0.002 0.000 2.412 11 K HA 0.458 4.779 4.320 0.000 0.000 0.281 11 K C -0.158 176.434 176.600 -0.013 0.000 1.027 11 K CA 0.448 56.731 56.287 -0.007 0.000 0.989 11 K CB 0.276 32.777 32.500 0.001 0.000 0.935 11 K HN 0.055 nan 8.250 nan 0.000 0.475 12 T N 5.503 120.043 114.554 -0.024 0.000 2.767 12 T HA 0.361 4.711 4.350 0.000 0.000 0.288 12 T C 0.012 174.728 174.700 0.028 0.000 0.963 12 T CA -0.506 61.581 62.100 -0.021 0.000 1.019 12 T CB 0.341 69.152 68.868 -0.095 0.000 0.923 12 T HN 0.449 nan 8.240 nan 0.000 0.468 13 I N 2.692 123.298 120.570 0.060 0.000 2.392 13 I HA 0.309 4.479 4.170 0.000 0.000 0.295 13 I C 0.470 176.672 176.117 0.142 0.000 0.985 13 I CA -0.608 60.735 61.300 0.072 0.000 1.221 13 I CB 1.646 39.671 38.000 0.042 0.000 1.366 13 I HN 0.487 nan 8.210 nan 0.000 0.467 14 T N 6.988 121.620 114.554 0.131 0.000 2.771 14 T HA 0.609 4.959 4.350 0.000 0.000 0.281 14 T C -0.212 174.492 174.700 0.008 0.000 0.982 14 T CA -0.452 61.722 62.100 0.123 0.000 0.978 14 T CB 0.793 69.761 68.868 0.167 0.000 0.930 14 T HN 0.262 nan 8.240 nan 0.000 0.447 15 L N 2.329 123.515 121.223 -0.063 0.000 2.333 15 L HA 0.556 4.896 4.340 0.000 0.000 0.269 15 L C 0.206 177.016 176.870 -0.100 0.000 1.010 15 L CA -1.077 53.722 54.840 -0.068 0.000 0.818 15 L CB 1.685 43.704 42.059 -0.066 0.000 1.306 15 L HN 0.431 nan 8.230 nan 0.000 0.430 16 E N 2.575 122.732 120.200 -0.072 0.000 2.113 16 E HA 0.469 4.819 4.350 0.000 0.000 0.273 16 E C -0.975 175.585 176.600 -0.067 0.000 0.924 16 E CA -0.194 56.162 56.400 -0.073 0.000 0.764 16 E CB 2.223 31.893 29.700 -0.051 0.000 1.104 16 E HN 0.396 nan 8.360 nan 0.000 0.406 17 V N -0.081 119.785 119.914 -0.080 0.000 3.160 17 V HA 0.653 4.773 4.120 0.000 0.000 0.310 17 V C -0.484 175.572 176.094 -0.063 0.000 1.181 17 V CA -1.078 61.181 62.300 -0.069 0.000 1.047 17 V CB 2.341 34.114 31.823 -0.083 0.000 1.068 17 V HN 0.593 nan 8.190 nan 0.000 0.441 18 E N 0.394 120.564 120.200 -0.050 0.000 2.312 18 E HA 0.546 4.896 4.350 0.000 0.000 0.267 18 E C -2.666 173.908 176.600 -0.043 0.000 0.894 18 E CA -2.015 54.358 56.400 -0.046 0.000 0.773 18 E CB 2.182 31.861 29.700 -0.034 0.000 1.241 18 E HN 0.365 nan 8.360 nan 0.000 0.432 19 P HA -0.178 nan 4.420 nan 0.000 0.221 19 P C 1.281 178.567 177.300 -0.025 0.000 1.145 19 P CA 1.541 64.618 63.100 -0.037 0.000 0.795 19 P CB 0.093 31.773 31.700 -0.033 0.000 0.775 20 S N -2.755 112.931 115.700 -0.022 0.000 2.562 20 S HA -0.008 4.462 4.470 0.000 0.000 0.221 20 S C 0.726 175.319 174.600 -0.011 0.000 0.975 20 S CA 0.015 58.206 58.200 -0.016 0.000 0.918 20 S CB -0.834 62.356 63.200 -0.016 0.000 0.772 20 S HN 0.003 nan 8.310 nan 0.000 0.531 21 D N 3.880 124.271 120.400 -0.014 0.000 2.417 21 D HA 0.184 4.825 4.640 0.000 0.000 0.250 21 D C 0.657 176.960 176.300 0.005 0.000 1.166 21 D CA 0.492 54.486 54.000 -0.010 0.000 0.881 21 D CB 1.357 42.145 40.800 -0.020 0.000 1.164 21 D HN 0.507 nan 8.370 nan 0.000 0.467 22 T N 0.248 114.809 114.554 0.011 0.000 2.856 22 T HA 0.025 4.375 4.350 0.000 0.000 0.306 22 T C 1.877 176.595 174.700 0.030 0.000 1.062 22 T CA -0.815 61.302 62.100 0.028 0.000 1.083 22 T CB 0.630 69.512 68.868 0.024 0.000 0.984 22 T HN 0.138 nan 8.240 nan 0.000 0.542 23 I N 1.453 122.055 120.570 0.054 0.000 2.194 23 I HA -0.150 4.021 4.170 0.000 0.000 0.246 23 I C 2.514 178.643 176.117 0.020 0.000 1.093 23 I CA 1.500 62.822 61.300 0.037 0.000 1.355 23 I CB -1.626 36.407 38.000 0.056 0.000 1.046 23 I HN 0.833 nan 8.210 nan 0.000 0.413 24 E N 0.644 120.859 120.200 0.024 0.000 2.065 24 E HA -0.301 4.049 4.350 0.000 0.000 0.201 24 E C 2.009 178.613 176.600 0.007 0.000 1.016 24 E CA 1.911 58.320 56.400 0.015 0.000 0.818 24 E CB -0.271 29.439 29.700 0.016 0.000 0.749 24 E HN 0.417 nan 8.360 nan 0.000 0.453 25 N N 0.388 119.091 118.700 0.006 0.000 2.120 25 N HA -0.138 4.602 4.740 0.000 0.000 0.188 25 N C 1.694 177.200 175.510 -0.006 0.000 1.024 25 N CA 0.996 54.045 53.050 -0.001 0.000 0.852 25 N CB -0.166 38.320 38.487 -0.002 0.000 1.003 25 N HN -0.016 nan 8.380 nan 0.000 0.424 26 V N 1.237 121.146 119.914 -0.009 0.000 2.287 26 V HA -0.248 3.872 4.120 0.000 0.000 0.248 26 V C 2.284 178.371 176.094 -0.012 0.000 1.053 26 V CA 1.752 64.042 62.300 -0.017 0.000 1.027 26 V CB -0.482 31.326 31.823 -0.025 0.000 0.646 26 V HN 0.396 nan 8.190 nan 0.000 0.447 27 K N 0.169 120.566 120.400 -0.006 0.000 2.103 27 K HA -0.198 4.122 4.320 0.000 0.000 0.207 27 K C 2.299 178.898 176.600 -0.002 0.000 1.048 27 K CA 1.548 57.834 56.287 -0.002 0.000 0.930 27 K CB -0.470 32.032 32.500 0.003 0.000 0.716 27 K HN 0.502 nan 8.250 nan 0.000 0.444 28 A N 2.087 124.906 122.820 -0.002 0.000 1.902 28 A HA -0.215 4.105 4.320 0.000 0.000 0.217 28 A C 1.919 179.500 177.584 -0.004 0.000 1.181 28 A CA 1.602 53.638 52.037 -0.002 0.000 0.623 28 A CB -0.317 18.682 19.000 -0.002 0.000 0.818 28 A HN 0.226 nan 8.150 nan 0.000 0.443 29 K N -0.584 119.811 120.400 -0.008 0.000 2.057 29 K HA -0.081 4.239 4.320 0.000 0.000 0.207 29 K C 1.801 178.397 176.600 -0.007 0.000 1.049 29 K CA 1.510 57.792 56.287 -0.010 0.000 0.931 29 K CB -0.400 32.090 32.500 -0.017 0.000 0.714 29 K HN 0.522 nan 8.250 nan 0.000 0.440 30 I N 1.473 122.040 120.570 -0.005 0.000 2.226 30 I HA -0.329 3.842 4.170 0.000 0.000 0.245 30 I C 2.877 178.994 176.117 0.001 0.000 1.100 30 I CA 1.340 62.640 61.300 -0.001 0.000 1.374 30 I CB -0.216 37.784 38.000 0.000 0.000 1.057 30 I HN 0.267 nan 8.210 nan 0.000 0.413 31 Q N 0.688 120.488 119.800 0.001 0.000 2.124 31 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 31 Q C 1.648 177.649 176.000 0.001 0.000 0.977 31 Q CA 1.867 57.672 55.803 0.002 0.000 0.850 31 Q CB 0.025 28.764 28.738 0.002 0.000 0.901 31 Q HN 0.436 nan 8.270 nan 0.000 0.429 32 D N 0.400 120.799 120.400 -0.000 0.000 2.097 32 D HA -0.141 4.499 4.640 0.000 0.000 0.195 32 D C 1.625 177.926 176.300 0.000 0.000 0.989 32 D CA 1.305 55.305 54.000 -0.001 0.000 0.827 32 D CB -0.012 40.786 40.800 -0.003 0.000 0.966 32 D HN 0.203 nan 8.370 nan 0.000 0.456 33 K N -0.116 120.284 120.400 0.001 0.000 2.243 33 K HA -0.021 4.299 4.320 0.000 0.000 0.201 33 K C 1.300 177.903 176.600 0.005 0.000 1.051 33 K CA 0.848 57.137 56.287 0.003 0.000 0.970 33 K CB 0.483 32.985 32.500 0.003 0.000 0.755 33 K HN -0.021 nan 8.250 nan 0.000 0.465 34 E N -2.176 118.027 120.200 0.005 0.000 2.474 34 E HA 0.136 4.486 4.350 0.000 0.000 0.215 34 E C 0.948 177.551 176.600 0.005 0.000 0.867 34 E CA 0.745 57.149 56.400 0.006 0.000 1.135 34 E CB 1.561 31.266 29.700 0.007 0.000 1.147 34 E HN 0.377 nan 8.360 nan 0.000 0.534 35 G N 2.106 110.909 108.800 0.004 0.000 2.213 35 G HA2 -0.259 3.701 3.960 0.000 0.000 0.236 35 G HA3 -0.259 3.701 3.960 0.000 0.000 0.236 35 G C 0.402 175.305 174.900 0.004 0.000 0.991 35 G CA 0.131 45.233 45.100 0.004 0.000 0.629 35 G HN 0.212 nan 8.290 nan 0.000 0.517 36 I N 3.058 123.631 120.570 0.005 0.000 2.581 36 I HA 0.258 4.428 4.170 0.000 0.000 0.285 36 I C -1.858 174.262 176.117 0.005 0.000 1.129 36 I CA -1.698 59.606 61.300 0.006 0.000 1.397 36 I CB 0.532 38.537 38.000 0.008 0.000 1.399 36 I HN -0.092 nan 8.210 nan 0.000 0.537 37 P HA 0.079 nan 4.420 nan 0.000 0.268 37 P C -1.990 175.314 177.300 0.006 0.000 1.204 37 P CA -1.093 62.010 63.100 0.005 0.000 0.768 37 P CB 0.170 31.873 31.700 0.005 0.000 0.842 38 P HA -0.243 nan 4.420 nan 0.000 0.217 38 P C 0.905 178.210 177.300 0.007 0.000 1.151 38 P CA 1.653 64.756 63.100 0.006 0.000 0.849 38 P CB -0.210 31.493 31.700 0.006 0.000 0.787 39 D N -1.257 119.147 120.400 0.007 0.000 2.312 39 D HA -0.164 4.476 4.640 0.000 0.000 0.211 39 D C 1.390 177.695 176.300 0.008 0.000 0.964 39 D CA 1.050 55.054 54.000 0.008 0.000 0.877 39 D CB -1.050 39.754 40.800 0.007 0.000 0.924 39 D HN 0.203 nan 8.370 nan 0.000 0.515 40 Q N -0.178 119.627 119.800 0.008 0.000 2.360 40 Q HA 0.127 4.467 4.340 0.000 0.000 0.202 40 Q C 0.135 176.141 176.000 0.010 0.000 0.915 40 Q CA 0.147 55.955 55.803 0.008 0.000 0.943 40 Q CB 0.349 29.092 28.738 0.008 0.000 1.064 40 Q HN 0.531 nan 8.270 nan 0.000 0.511 41 Q N 1.012 120.818 119.800 0.010 0.000 2.243 41 Q HA 0.442 4.782 4.340 0.000 0.000 0.252 41 Q C -0.511 175.496 176.000 0.012 0.000 0.909 41 Q CA -0.081 55.728 55.803 0.011 0.000 0.922 41 Q CB 1.373 30.117 28.738 0.010 0.000 1.215 41 Q HN 0.003 nan 8.270 nan 0.000 0.427 42 R N 1.936 122.445 120.500 0.015 0.000 2.621 42 R HA 0.558 4.898 4.340 0.000 0.000 0.292 42 R C -1.084 175.227 176.300 0.019 0.000 0.969 42 R CA -0.648 55.460 56.100 0.013 0.000 0.887 42 R CB 1.541 31.849 30.300 0.013 0.000 1.180 42 R HN 0.443 nan 8.270 nan 0.000 0.450 43 L N 4.308 125.536 121.223 0.008 0.000 2.333 43 L HA 0.548 4.888 4.340 0.000 0.000 0.280 43 L C -0.773 176.104 176.870 0.011 0.000 1.004 43 L CA -1.017 53.830 54.840 0.013 0.000 0.820 43 L CB 1.554 43.607 42.059 -0.011 0.000 1.247 43 L HN 0.380 nan 8.230 nan 0.000 0.416 44 I N 3.485 124.095 120.570 0.067 0.000 2.433 44 I HA 0.477 4.647 4.170 0.000 0.000 0.292 44 I C -0.625 175.604 176.117 0.187 0.000 1.001 44 I CA -0.597 60.748 61.300 0.077 0.000 1.119 44 I CB 1.482 39.522 38.000 0.066 0.000 1.289 44 I HN 0.341 nan 8.210 nan 0.000 0.438 45 F N 4.920 124.845 119.950 -0.041 0.000 2.599 45 F HA 0.797 5.324 4.527 0.001 0.000 0.311 45 F C 0.602 176.398 175.800 -0.008 0.000 1.076 45 F CA 0.350 58.348 58.000 -0.004 0.000 0.937 45 F CB 1.761 40.731 39.000 -0.050 0.000 1.282 45 F HN 0.854 nan 8.300 nan 0.000 0.460 46 A N 2.797 125.088 122.820 -0.882 0.000 5.481 46 A HA -0.160 4.160 4.320 0.000 0.000 0.318 46 A C 1.365 178.816 177.584 -0.222 0.000 1.837 46 A CA 1.561 53.297 52.037 -0.502 0.000 0.717 46 A CB -2.023 16.764 19.000 -0.356 0.000 1.349 46 A HN 2.075 nan 8.150 nan 0.000 0.388 47 G N -0.285 108.427 108.800 -0.146 0.000 3.192 47 G HA2 0.442 4.402 3.960 0.000 0.000 0.239 47 G HA3 0.442 4.402 3.960 0.000 0.000 0.239 47 G C 0.346 175.208 174.900 -0.063 0.000 1.084 47 G CA 1.011 46.052 45.100 -0.099 0.000 0.784 47 G HN 1.117 nan 8.290 nan 0.000 0.540 48 K N 0.283 120.651 120.400 -0.053 0.000 2.164 48 K HA 0.542 4.862 4.320 0.000 0.000 0.258 48 K C -0.351 176.230 176.600 -0.032 0.000 0.951 48 K CA -0.806 55.466 56.287 -0.024 0.000 0.844 48 K CB 1.807 34.311 32.500 0.005 0.000 1.099 48 K HN 0.006 nan 8.250 nan 0.000 0.435 49 Q N 2.831 122.618 119.800 -0.021 0.000 2.361 49 Q HA 0.087 4.427 4.340 0.000 0.000 0.276 49 Q C -0.950 175.006 176.000 -0.075 0.000 1.022 49 Q CA -0.202 55.582 55.803 -0.031 0.000 0.898 49 Q CB 0.579 29.313 28.738 -0.006 0.000 1.246 49 Q HN 0.587 nan 8.270 nan 0.000 0.410 50 L N 3.433 124.574 121.223 -0.137 0.000 2.307 50 L HA 0.369 4.709 4.340 0.000 0.000 0.282 50 L C -0.078 176.776 176.870 -0.026 0.000 1.051 50 L CA -0.498 54.177 54.840 -0.276 0.000 0.804 50 L CB 1.371 43.189 42.059 -0.401 0.000 1.197 50 L HN 0.694 nan 8.230 nan 0.000 0.431 51 E N 1.452 121.746 120.200 0.158 0.000 2.259 51 E HA 0.016 4.366 4.350 0.000 0.000 0.281 51 E C -0.076 176.606 176.600 0.137 0.000 1.027 51 E CA -0.582 55.915 56.400 0.161 0.000 0.838 51 E CB 1.409 31.226 29.700 0.194 0.000 1.066 51 E HN 0.490 nan 8.360 nan 0.000 0.401 52 D N 2.915 123.363 120.400 0.079 0.000 2.133 52 D HA -0.167 4.473 4.640 0.000 0.000 0.192 52 D C 1.809 178.147 176.300 0.063 0.000 1.001 52 D CA 1.498 55.534 54.000 0.059 0.000 0.844 52 D CB -0.199 40.624 40.800 0.039 0.000 0.944 52 D HN 0.715 nan 8.370 nan 0.000 0.447 53 G N 0.083 108.920 108.800 0.061 0.000 2.484 53 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 53 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 53 G C 1.013 175.940 174.900 0.045 0.000 1.130 53 G CA 0.139 45.265 45.100 0.043 0.000 0.784 53 G HN 0.179 nan 8.290 nan 0.000 0.543 54 R N -0.450 120.097 120.500 0.079 0.000 2.549 54 R HA 0.532 4.872 4.340 0.000 0.000 0.259 54 R C 0.368 176.725 176.300 0.096 0.000 1.095 54 R CA -0.038 56.097 56.100 0.057 0.000 1.148 54 R CB 0.719 31.020 30.300 0.003 0.000 1.181 54 R HN 0.216 nan 8.270 nan 0.000 0.571 55 T N -2.543 112.037 114.554 0.044 0.000 2.938 55 T HA 0.315 4.665 4.350 0.000 0.000 0.285 55 T C 1.289 176.061 174.700 0.119 0.000 1.028 55 T CA -0.890 61.245 62.100 0.058 0.000 1.005 55 T CB 0.817 69.687 68.868 0.004 0.000 1.157 55 T HN 0.415 nan 8.240 nan 0.000 0.550 56 L N 0.998 122.260 121.223 0.066 0.000 2.109 56 L HA 0.001 4.341 4.340 0.000 0.000 0.207 56 L C 3.161 180.050 176.870 0.032 0.000 1.086 56 L CA 1.312 56.180 54.840 0.046 0.000 0.760 56 L CB -0.765 41.270 42.059 -0.040 0.000 0.910 56 L HN 0.902 nan 8.230 nan 0.000 0.437 57 S N -0.556 115.147 115.700 0.004 0.000 2.356 57 S HA -0.204 4.266 4.470 0.000 0.000 0.223 57 S C 1.578 176.170 174.600 -0.013 0.000 1.032 57 S CA 1.269 59.465 58.200 -0.006 0.000 1.005 57 S CB -0.571 62.619 63.200 -0.017 0.000 0.867 57 S HN 0.335 nan 8.310 nan 0.000 0.449 58 D N 1.165 121.527 120.400 -0.063 0.000 2.172 58 D HA -0.130 4.510 4.640 0.000 0.000 0.196 58 D C 1.160 177.323 176.300 -0.228 0.000 0.999 58 D CA 1.389 55.278 54.000 -0.186 0.000 0.856 58 D CB -0.474 40.133 40.800 -0.321 0.000 0.934 58 D HN 0.622 nan 8.370 nan 0.000 0.453 59 Y N 0.052 120.376 120.300 0.040 0.000 2.461 59 Y HA 0.137 4.687 4.550 -0.001 0.000 0.277 59 Y C 0.789 176.770 175.900 0.136 0.000 1.182 59 Y CA -0.167 57.994 58.100 0.102 0.000 1.276 59 Y CB -0.486 38.051 38.460 0.129 0.000 1.087 59 Y HN -0.018 nan 8.280 nan 0.000 0.519 60 N N 1.005 119.804 118.700 0.165 0.000 2.735 60 N HA -0.237 4.503 4.740 0.000 0.000 0.248 60 N C -0.888 174.660 175.510 0.063 0.000 1.083 60 N CA -0.000 53.124 53.050 0.124 0.000 0.703 60 N CB -1.020 37.558 38.487 0.151 0.000 1.005 60 N HN 0.315 nan 8.380 nan 0.000 0.550 61 I N 1.950 122.459 120.570 -0.101 0.000 2.308 61 I HA 0.085 4.255 4.170 0.000 0.000 0.293 61 I C 1.029 177.025 176.117 -0.201 0.000 1.078 61 I CA 0.006 61.078 61.300 -0.381 0.000 1.292 61 I CB 0.929 38.602 38.000 -0.546 0.000 1.423 61 I HN 0.141 nan 8.210 nan 0.000 0.493 62 Q N 4.963 124.677 119.800 -0.143 0.000 2.199 62 Q HA 0.277 4.617 4.340 0.000 0.000 0.205 62 Q C 0.264 176.201 176.000 -0.104 0.000 1.001 62 Q CA -1.102 54.652 55.803 -0.083 0.000 1.019 62 Q CB 0.914 29.640 28.738 -0.020 0.000 1.132 62 Q HN 0.390 nan 8.270 nan 0.000 0.530 63 K N 1.301 121.653 120.400 -0.080 0.000 2.543 63 K HA -0.214 4.106 4.320 0.000 0.000 0.279 63 K C -0.506 176.046 176.600 -0.081 0.000 1.001 63 K CA 1.092 57.323 56.287 -0.093 0.000 1.088 63 K CB 0.146 32.611 32.500 -0.058 0.000 0.863 63 K HN 0.785 nan 8.250 nan 0.000 0.488 64 E N 0.700 120.807 120.200 -0.155 0.000 3.673 64 E HA -0.202 4.148 4.350 0.000 0.000 0.309 64 E C -0.559 176.076 176.600 0.059 0.000 0.819 64 E CA 1.176 57.526 56.400 -0.083 0.000 1.111 64 E CB -1.243 28.522 29.700 0.109 0.000 1.561 64 E HN 0.803 nan 8.360 nan 0.000 0.450 65 S N 0.337 116.019 115.700 -0.029 0.000 2.580 65 S HA 0.271 4.741 4.470 0.000 0.000 0.266 65 S C 0.313 174.972 174.600 0.099 0.000 1.354 65 S CA 0.026 58.250 58.200 0.041 0.000 1.008 65 S CB 1.232 64.332 63.200 -0.167 0.000 0.898 65 S HN 0.152 nan 8.310 nan 0.000 0.555 66 T N 2.166 116.838 114.554 0.197 0.000 2.840 66 T HA 0.491 4.841 4.350 0.000 0.000 0.287 66 T C -0.202 174.603 174.700 0.174 0.000 0.991 66 T CA -0.528 61.671 62.100 0.165 0.000 0.964 66 T CB 0.369 69.318 68.868 0.134 0.000 0.954 66 T HN 0.336 nan 8.240 nan 0.000 0.438 67 L N 2.428 123.683 121.223 0.053 0.000 2.400 67 L HA 0.635 4.975 4.340 0.000 0.000 0.264 67 L C -0.238 176.593 176.870 -0.064 0.000 1.061 67 L CA -1.106 53.795 54.840 0.103 0.000 0.799 67 L CB 0.655 42.733 42.059 0.032 0.000 1.240 67 L HN 0.632 nan 8.230 nan 0.000 0.461 68 H N 0.269 119.387 119.070 0.080 0.000 2.609 68 H HA 0.442 4.998 4.556 0.000 0.000 0.344 68 H C -0.946 174.401 175.328 0.032 0.000 1.040 68 H CA -0.557 55.522 56.048 0.052 0.000 1.216 68 H CB 1.952 31.738 29.762 0.041 0.000 1.529 68 H HN 0.267 nan 8.280 nan 0.000 0.519 69 L N 3.997 125.285 121.223 0.108 0.000 2.326 69 L HA 0.526 4.866 4.340 0.000 0.000 0.278 69 L C -1.022 175.894 176.870 0.076 0.000 1.092 69 L CA -0.229 54.653 54.840 0.070 0.000 0.810 69 L CB 0.735 42.818 42.059 0.040 0.000 1.153 69 L HN 0.478 nan 8.230 nan 0.000 0.439 70 V N 5.778 125.724 119.914 0.052 0.000 2.612 70 V HA 0.339 4.459 4.120 0.000 0.000 0.301 70 V C -0.405 175.704 176.094 0.025 0.000 1.059 70 V CA -0.785 61.537 62.300 0.038 0.000 0.886 70 V CB 1.648 33.489 31.823 0.030 0.000 1.007 70 V HN 0.534 nan 8.190 nan 0.000 0.426 71 L N 4.182 125.417 121.223 0.020 0.000 2.452 71 L HA 0.430 4.770 4.340 0.000 0.000 0.267 71 L C 1.019 177.896 176.870 0.012 0.000 1.188 71 L CA 0.205 55.053 54.840 0.015 0.000 0.821 71 L CB 0.161 42.228 42.059 0.013 0.000 1.102 71 L HN 0.555 nan 8.230 nan 0.000 0.470 72 R N 1.807 122.313 120.500 0.010 0.000 2.623 72 R HA 0.208 4.549 4.340 0.000 0.000 0.271 72 R C -0.185 176.119 176.300 0.007 0.000 1.043 72 R CA -0.476 55.629 56.100 0.008 0.000 1.083 72 R CB 0.098 30.402 30.300 0.008 0.000 0.974 72 R HN 0.407 nan 8.270 nan 0.000 0.436 73 L N 0.000 121.226 121.223 0.006 0.000 2.949 73 L HA 0.000 4.340 4.340 0.000 0.000 0.249 73 L CA 0.000 54.843 54.840 0.005 0.000 0.813 73 L CB 0.000 42.061 42.059 0.004 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502