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 2ffm_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIISISETPN HNTXKITLSE SREGXTSDTY TKVDDSQPAF INDILKVEGV DATA SEQUENCE KSIFHVXDFI SVDKENDANW ETVLPKVEAV FE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.383 176.600 -0.362 0.000 0.988 2 K CA 0.000 56.154 56.287 -0.222 0.000 0.838 2 K CB 0.000 32.429 32.500 -0.118 0.000 1.064 3 I N 5.392 125.721 120.570 -0.402 0.000 2.416 3 I HA 0.155 4.325 4.170 -0.000 0.000 0.288 3 I C 1.265 177.264 176.117 -0.196 0.000 1.051 3 I CA 0.174 61.252 61.300 -0.371 0.000 1.375 3 I CB 0.906 38.708 38.000 -0.331 0.000 1.407 3 I HN 0.740 nan 8.210 nan 0.000 0.516 4 I N 3.987 124.463 120.570 -0.155 0.000 3.854 4 I HA 0.090 4.260 4.170 -0.000 0.000 0.312 4 I C 0.474 176.544 176.117 -0.080 0.000 1.273 4 I CA 0.483 61.724 61.300 -0.098 0.000 1.298 4 I CB 0.505 38.459 38.000 -0.076 0.000 1.071 4 I HN 0.610 nan 8.210 nan 0.000 0.428 5 S N 0.372 116.019 115.700 -0.087 0.000 2.560 5 S HA 0.500 4.970 4.470 -0.000 0.000 0.283 5 S C -1.204 173.347 174.600 -0.082 0.000 1.141 5 S CA -0.674 57.481 58.200 -0.076 0.000 0.902 5 S CB 1.062 64.223 63.200 -0.066 0.000 1.104 5 S HN 0.109 nan 8.310 nan 0.000 0.454 6 I N 3.495 124.014 120.570 -0.085 0.000 2.447 6 I HA 0.527 4.697 4.170 -0.000 0.000 0.287 6 I C -0.150 175.896 176.117 -0.118 0.000 1.023 6 I CA -0.391 60.848 61.300 -0.102 0.000 1.083 6 I CB 2.110 40.052 38.000 -0.097 0.000 1.245 6 I HN 0.562 nan 8.210 nan 0.000 0.434 7 S N 3.430 119.045 115.700 -0.142 0.000 2.740 7 S HA 0.533 5.003 4.470 -0.000 0.000 0.300 7 S C -0.889 173.601 174.600 -0.182 0.000 1.147 7 S CA -0.749 57.365 58.200 -0.142 0.000 0.871 7 S CB 2.309 65.436 63.200 -0.121 0.000 1.173 7 S HN 0.567 nan 8.310 nan 0.000 0.510 8 E N 0.558 120.670 120.200 -0.146 0.000 2.242 8 E HA 0.618 4.968 4.350 -0.000 0.000 0.275 8 E C -0.634 175.902 176.600 -0.106 0.000 1.002 8 E CA -0.121 56.192 56.400 -0.144 0.000 0.841 8 E CB 1.491 31.136 29.700 -0.092 0.000 1.109 8 E HN 0.456 nan 8.360 nan 0.000 0.394 9 T N 2.358 116.861 114.554 -0.085 0.000 2.949 9 T HA 0.383 4.733 4.350 -0.000 0.000 0.287 9 T C -1.846 172.846 174.700 -0.013 0.000 1.034 9 T CA -2.034 60.036 62.100 -0.050 0.000 1.018 9 T CB 0.937 69.784 68.868 -0.034 0.000 1.135 9 T HN 0.415 nan 8.240 nan 0.000 0.532 10 P HA -0.032 nan 4.420 nan 0.000 0.226 10 P C 0.071 177.392 177.300 0.036 0.000 1.146 10 P CA 0.804 63.909 63.100 0.008 0.000 0.773 10 P CB 0.126 31.826 31.700 -0.000 0.000 0.772 11 N N -1.237 117.494 118.700 0.050 0.000 2.471 11 N HA 0.072 4.812 4.740 -0.000 0.000 0.288 11 N C 0.997 176.599 175.510 0.154 0.000 1.220 11 N CA -0.643 52.464 53.050 0.094 0.000 0.893 11 N CB 0.820 39.357 38.487 0.083 0.000 1.256 11 N HN -0.190 nan 8.380 nan 0.000 0.534 12 H N 0.406 119.539 119.070 0.105 0.000 2.451 12 H HA 0.206 4.762 4.556 -0.000 0.000 0.294 12 H C -0.120 175.401 175.328 0.321 0.000 1.028 12 H CA 0.677 56.825 56.048 0.168 0.000 1.349 12 H CB 0.532 30.369 29.762 0.126 0.000 1.444 12 H HN 0.478 nan 8.280 nan 0.000 0.538 13 N N 1.116 119.889 118.700 0.121 0.000 2.434 13 N HA -0.026 4.713 4.740 -0.000 0.000 0.196 13 N C 0.301 176.016 175.510 0.342 0.000 1.183 13 N CA 0.364 53.485 53.050 0.118 0.000 0.849 13 N CB 0.637 39.162 38.487 0.063 0.000 0.992 13 N HN 0.360 nan 8.380 nan 0.000 0.460 17 I N 3.772 124.378 120.570 0.060 0.000 2.330 17 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 17 I C -0.142 176.023 176.117 0.080 0.000 1.001 17 I CA -0.699 60.620 61.300 0.032 0.000 1.193 17 I CB 1.936 39.971 38.000 0.058 0.000 1.345 17 I HN 0.467 nan 8.210 nan 0.000 0.461 18 T N 7.347 121.910 114.554 0.016 0.000 2.771 18 T HA 0.531 4.881 4.350 -0.000 0.000 0.291 18 T C -0.027 174.645 174.700 -0.047 0.000 0.954 18 T CA -0.414 61.718 62.100 0.053 0.000 1.045 18 T CB 0.772 69.651 68.868 0.018 0.000 0.917 18 T HN 0.155 nan 8.240 nan 0.000 0.484 19 L N 2.156 123.353 121.223 -0.043 0.000 2.400 19 L HA 0.440 4.779 4.340 -0.000 0.000 0.264 19 L C 1.814 178.627 176.870 -0.094 0.000 1.061 19 L CA -0.348 54.397 54.840 -0.158 0.000 0.799 19 L CB 0.898 42.832 42.059 -0.208 0.000 1.240 19 L HN 0.727 nan 8.230 nan 0.000 0.461 20 S N -1.381 114.243 115.700 -0.126 0.000 2.348 20 S HA -0.023 4.446 4.470 -0.000 0.000 0.219 20 S C 0.715 175.286 174.600 -0.048 0.000 1.033 20 S CA 0.217 58.372 58.200 -0.076 0.000 0.974 20 S CB -0.380 62.770 63.200 -0.083 0.000 0.868 20 S HN 0.621 nan 8.310 nan 0.000 0.459 21 E N 2.096 122.259 120.200 -0.060 0.000 2.265 21 E HA 0.291 4.641 4.350 -0.000 0.000 0.272 21 E C -0.497 176.105 176.600 0.003 0.000 1.067 21 E CA -0.255 56.128 56.400 -0.029 0.000 0.900 21 E CB 0.527 30.203 29.700 -0.039 0.000 1.017 21 E HN 0.357 nan 8.360 nan 0.000 0.431 22 S N 3.615 119.323 115.700 0.013 0.000 2.632 22 S HA 0.284 4.754 4.470 -0.000 0.000 0.267 22 S C 0.068 174.680 174.600 0.020 0.000 1.276 22 S CA -0.633 57.581 58.200 0.024 0.000 0.998 22 S CB 0.817 64.025 63.200 0.013 0.000 0.953 22 S HN 0.532 nan 8.310 nan 0.000 0.547 23 R N 1.072 121.564 120.500 -0.014 0.000 2.441 23 R HA 0.174 4.514 4.340 -0.000 0.000 0.284 23 R C 1.352 177.619 176.300 -0.054 0.000 1.070 23 R CA -0.044 56.017 56.100 -0.065 0.000 1.047 23 R CB 0.520 30.692 30.300 -0.214 0.000 1.016 23 R HN 0.891 nan 8.270 nan 0.000 0.477 24 E N 1.942 122.116 120.200 -0.042 0.000 2.046 24 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 24 E C 0.624 177.198 176.600 -0.042 0.000 0.982 24 E CA 1.004 57.386 56.400 -0.030 0.000 0.800 24 E CB 0.010 29.701 29.700 -0.016 0.000 0.756 24 E HN 0.755 nan 8.360 nan 0.000 0.449 28 S N 0.095 115.693 115.700 -0.170 0.000 2.747 28 S HA 0.853 5.323 4.470 -0.000 0.000 0.300 28 S C -1.399 173.034 174.600 -0.279 0.000 1.121 28 S CA -0.670 57.339 58.200 -0.319 0.000 0.995 28 S CB 1.730 64.746 63.200 -0.306 0.000 1.113 28 S HN 0.872 nan 8.310 nan 0.000 0.547 29 D N 0.316 120.469 120.400 -0.413 0.000 2.947 29 D HA 0.392 5.032 4.640 -0.000 0.000 0.224 29 D C -1.428 174.526 176.300 -0.576 0.000 1.230 29 D CA -0.265 53.441 54.000 -0.489 0.000 0.871 29 D CB 2.502 42.931 40.800 -0.619 0.000 1.671 29 D HN 0.608 nan 8.370 nan 0.000 0.507 30 T N 2.191 116.475 114.554 -0.451 0.000 2.809 30 T HA 0.364 4.714 4.350 -0.000 0.000 0.296 30 T C -0.677 173.844 174.700 -0.299 0.000 1.015 30 T CA -0.473 61.499 62.100 -0.213 0.000 0.954 30 T CB 0.227 69.123 68.868 0.047 0.000 0.950 30 T HN 0.130 nan 8.240 nan 0.000 0.450 31 Y N 1.560 121.901 120.300 0.069 0.000 2.335 31 Y HA 0.396 4.945 4.550 -0.001 0.000 0.339 31 Y C 1.778 177.696 175.900 0.030 0.000 0.987 31 Y CA -1.001 57.115 58.100 0.027 0.000 1.140 31 Y CB 1.237 39.690 38.460 -0.011 0.000 1.173 31 Y HN 0.712 nan 8.280 nan 0.000 0.486 32 T N -1.569 113.080 114.554 0.159 0.000 2.971 32 T HA 0.219 4.568 4.350 -0.000 0.000 0.252 32 T C 0.055 174.796 174.700 0.069 0.000 1.022 32 T CA -0.199 61.959 62.100 0.096 0.000 0.980 32 T CB 0.043 68.949 68.868 0.063 0.000 1.044 32 T HN 0.603 nan 8.240 nan 0.000 0.501 33 K N 0.966 121.409 120.400 0.071 0.000 2.532 33 K HA 0.690 5.010 4.320 -0.000 0.000 0.265 33 K C -0.803 175.803 176.600 0.011 0.000 0.948 33 K CA -1.176 55.130 56.287 0.031 0.000 0.842 33 K CB 2.307 34.822 32.500 0.024 0.000 1.392 33 K HN 0.026 nan 8.250 nan 0.000 0.436 34 V N -0.559 119.342 119.914 -0.021 0.000 2.649 34 V HA 0.615 4.735 4.120 -0.000 0.000 0.292 34 V C -0.812 175.256 176.094 -0.043 0.000 1.055 34 V CA 0.077 62.343 62.300 -0.055 0.000 1.023 34 V CB 0.869 32.653 31.823 -0.067 0.000 0.992 34 V HN 1.036 nan 8.190 nan 0.000 0.480 35 D N 2.185 122.548 120.400 -0.061 0.000 2.685 35 D HA 0.087 4.727 4.640 -0.000 0.000 0.236 35 D C 0.350 176.615 176.300 -0.059 0.000 1.233 35 D CA 0.175 54.149 54.000 -0.044 0.000 0.760 35 D CB 1.165 41.954 40.800 -0.018 0.000 1.410 35 D HN 0.657 nan 8.370 nan 0.000 0.439 36 D N 0.601 120.975 120.400 -0.044 0.000 2.280 36 D HA -0.260 4.380 4.640 -0.000 0.000 0.206 36 D C 1.325 177.599 176.300 -0.045 0.000 0.988 36 D CA 1.918 55.892 54.000 -0.044 0.000 0.886 36 D CB -0.208 40.575 40.800 -0.028 0.000 0.914 36 D HN 0.351 nan 8.370 nan 0.000 0.473 37 S N -0.438 115.241 115.700 -0.035 0.000 2.406 37 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 37 S C 1.217 175.788 174.600 -0.048 0.000 1.020 37 S CA -0.025 58.160 58.200 -0.024 0.000 0.965 37 S CB -0.399 62.803 63.200 0.003 0.000 0.798 37 S HN 0.323 nan 8.310 nan 0.000 0.488 38 Q N 2.185 121.922 119.800 -0.105 0.000 2.492 38 Q HA 0.363 4.703 4.340 -0.000 0.000 0.238 38 Q C -2.504 173.345 176.000 -0.252 0.000 1.045 38 Q CA -1.831 53.828 55.803 -0.241 0.000 0.934 38 Q CB -0.343 28.122 28.738 -0.454 0.000 1.276 38 Q HN 0.243 nan 8.270 nan 0.000 0.521 39 P HA -0.037 nan 4.420 nan 0.000 0.272 39 P C -0.456 176.652 177.300 -0.320 0.000 1.223 39 P CA 0.158 63.109 63.100 -0.247 0.000 0.784 39 P CB 0.621 32.173 31.700 -0.248 0.000 0.923 40 A N 2.792 125.527 122.820 -0.142 0.000 1.877 40 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 40 A C 1.854 179.336 177.584 -0.170 0.000 1.186 40 A CA 1.943 53.908 52.037 -0.120 0.000 0.620 40 A CB -1.833 17.153 19.000 -0.023 0.000 0.822 40 A HN 0.720 nan 8.150 nan 0.000 0.443 41 F N -0.038 119.825 119.950 -0.146 0.000 2.202 41 F HA -0.136 4.391 4.527 0.000 0.000 0.301 41 F C 1.655 177.317 175.800 -0.230 0.000 1.082 41 F CA 0.914 58.779 58.000 -0.226 0.000 1.313 41 F CB -0.517 38.332 39.000 -0.251 0.000 1.024 41 F HN 0.113 nan 8.300 nan 0.000 0.495 42 I N 1.727 121.569 120.570 -1.213 0.000 2.315 42 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 42 I C 1.823 177.654 176.117 -0.477 0.000 1.117 42 I CA 1.448 62.184 61.300 -0.939 0.000 1.404 42 I CB -1.565 35.772 38.000 -1.106 0.000 1.071 42 I HN 0.362 nan 8.210 nan 0.000 0.419 43 N N 0.548 119.020 118.700 -0.379 0.000 2.270 43 N HA -0.147 4.592 4.740 -0.000 0.000 0.181 43 N C 1.235 176.648 175.510 -0.161 0.000 1.016 43 N CA 0.750 53.664 53.050 -0.227 0.000 0.870 43 N CB 0.075 38.455 38.487 -0.178 0.000 0.979 43 N HN 0.282 nan 8.380 nan 0.000 0.431 44 D N 0.927 121.227 120.400 -0.167 0.000 2.144 44 D HA -0.038 4.602 4.640 -0.000 0.000 0.200 44 D C 1.882 178.120 176.300 -0.102 0.000 0.978 44 D CA 0.655 54.584 54.000 -0.118 0.000 0.833 44 D CB -0.022 40.709 40.800 -0.115 0.000 0.961 44 D HN 0.309 nan 8.370 nan 0.000 0.470 45 I N 0.203 120.701 120.570 -0.119 0.000 2.202 45 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 45 I C 1.960 178.058 176.117 -0.031 0.000 1.091 45 I CA 0.490 61.757 61.300 -0.056 0.000 1.368 45 I CB -0.086 37.903 38.000 -0.020 0.000 1.058 45 I HN -0.029 nan 8.210 nan 0.000 0.410 46 L N 0.829 122.020 121.223 -0.054 0.000 2.079 46 L HA -0.206 4.133 4.340 -0.000 0.000 0.210 46 L C 2.217 179.069 176.870 -0.029 0.000 1.081 46 L CA 1.774 56.596 54.840 -0.029 0.000 0.752 46 L CB -0.836 41.199 42.059 -0.040 0.000 0.896 46 L HN 0.137 nan 8.230 nan 0.000 0.433 47 K N -0.888 119.486 120.400 -0.043 0.000 2.515 47 K HA 0.011 4.331 4.320 -0.000 0.000 0.196 47 K C 0.296 176.879 176.600 -0.027 0.000 1.038 47 K CA 0.005 56.271 56.287 -0.036 0.000 0.967 47 K CB -0.027 32.448 32.500 -0.042 0.000 0.780 47 K HN 0.067 nan 8.250 nan 0.000 0.483 48 V N 2.729 122.629 119.914 -0.022 0.000 2.479 48 V HA -0.034 4.086 4.120 -0.000 0.000 0.281 48 V C 0.299 176.379 176.094 -0.023 0.000 1.031 48 V CA -0.306 61.985 62.300 -0.014 0.000 1.038 48 V CB 0.777 32.602 31.823 0.004 0.000 0.981 48 V HN 0.232 nan 8.190 nan 0.000 0.478 49 E N 4.436 124.620 120.200 -0.026 0.000 2.491 49 E HA 0.332 4.682 4.350 -0.000 0.000 0.250 49 E C 1.066 177.630 176.600 -0.059 0.000 1.061 49 E CA 1.183 57.561 56.400 -0.036 0.000 0.942 49 E CB -0.200 29.482 29.700 -0.030 0.000 0.957 49 E HN 0.917 nan 8.360 nan 0.000 0.480 50 G N 2.846 111.601 108.800 -0.074 0.000 2.316 50 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.203 50 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.203 50 G C -0.037 174.776 174.900 -0.145 0.000 0.999 50 G CA -0.171 44.853 45.100 -0.127 0.000 0.649 50 G HN 0.565 nan 8.290 nan 0.000 0.489 51 V N 1.970 121.833 119.914 -0.084 0.000 2.508 51 V HA 0.450 4.570 4.120 -0.000 0.000 0.281 51 V C 1.445 177.523 176.094 -0.026 0.000 1.041 51 V CA 1.257 63.530 62.300 -0.046 0.000 1.016 51 V CB 1.475 33.304 31.823 0.010 0.000 0.984 51 V HN 0.458 nan 8.190 nan 0.000 0.478 52 K N 4.203 124.595 120.400 -0.013 0.000 2.108 52 K HA 0.146 4.466 4.320 -0.000 0.000 0.204 52 K C 0.804 177.430 176.600 0.044 0.000 1.036 52 K CA 1.053 57.343 56.287 0.006 0.000 0.965 52 K CB 0.317 32.816 32.500 -0.002 0.000 0.804 52 K HN 0.844 nan 8.250 nan 0.000 0.454 53 S N -1.031 114.717 115.700 0.079 0.000 2.656 53 S HA 0.620 5.090 4.470 -0.000 0.000 0.273 53 S C -1.238 173.462 174.600 0.167 0.000 1.168 53 S CA -1.045 57.224 58.200 0.114 0.000 0.817 53 S CB 1.241 64.504 63.200 0.105 0.000 1.146 53 S HN -0.034 nan 8.310 nan 0.000 0.475 54 I N 1.745 122.442 120.570 0.211 0.000 2.534 54 I HA 0.480 4.650 4.170 -0.000 0.000 0.288 54 I C -1.562 174.740 176.117 0.307 0.000 1.077 54 I CA -0.498 60.964 61.300 0.269 0.000 1.051 54 I CB 1.593 39.759 38.000 0.278 0.000 1.234 54 I HN 0.839 nan 8.210 nan 0.000 0.425 55 F N 6.656 126.696 119.950 0.149 0.000 2.411 55 F HA 0.431 4.958 4.527 -0.000 0.000 0.352 55 F C -0.309 175.580 175.800 0.149 0.000 1.123 55 F CA -0.314 57.746 58.000 0.100 0.000 1.044 55 F CB 0.604 39.675 39.000 0.118 0.000 1.135 55 F HN 0.485 nan 8.300 nan 0.000 0.461 56 H N 6.099 124.862 119.070 -0.513 0.000 2.589 56 H HA 0.718 5.274 4.556 -0.001 0.000 0.335 56 H C -1.630 173.242 175.328 -0.760 0.000 1.019 56 H CA -0.689 55.093 56.048 -0.445 0.000 1.213 56 H CB 1.673 31.433 29.762 -0.004 0.000 1.472 56 H HN 0.681 nan 8.280 nan 0.000 0.508 60 F N -0.098 119.918 119.950 0.110 0.000 2.693 60 F HA 0.729 5.255 4.527 -0.002 0.000 0.309 60 F C -1.798 174.092 175.800 0.150 0.000 1.129 60 F CA -1.527 56.527 58.000 0.091 0.000 0.948 60 F CB 1.144 40.184 39.000 0.065 0.000 1.315 60 F HN -0.060 nan 8.300 nan 0.000 0.447 61 I N 0.297 121.056 120.570 0.315 0.000 2.465 61 I HA 0.739 4.908 4.170 -0.000 0.000 0.291 61 I C -1.105 175.264 176.117 0.421 0.000 1.014 61 I CA -0.792 60.659 61.300 0.252 0.000 1.093 61 I CB 2.145 40.232 38.000 0.145 0.000 1.267 61 I HN 0.562 nan 8.210 nan 0.000 0.431 62 S N 4.943 120.931 115.700 0.481 0.000 2.448 62 S HA 0.497 4.967 4.470 -0.000 0.000 0.320 62 S C -0.138 174.667 174.600 0.342 0.000 1.071 62 S CA -0.538 57.914 58.200 0.420 0.000 1.113 62 S CB 1.316 64.815 63.200 0.499 0.000 0.972 62 S HN 0.450 nan 8.310 nan 0.000 0.465 63 V N 4.275 124.368 119.914 0.297 0.000 2.465 63 V HA 0.355 4.475 4.120 -0.000 0.000 0.279 63 V C -0.110 176.225 176.094 0.401 0.000 1.045 63 V CA -0.676 61.824 62.300 0.333 0.000 0.938 63 V CB 1.403 33.450 31.823 0.373 0.000 0.986 63 V HN 0.697 nan 8.190 nan 0.000 0.467 64 D N 4.057 124.632 120.400 0.291 0.000 2.308 64 D HA 0.374 5.014 4.640 -0.000 0.000 0.242 64 D C -0.120 176.222 176.300 0.070 0.000 1.059 64 D CA -0.444 53.689 54.000 0.222 0.000 0.830 64 D CB 2.271 43.153 40.800 0.136 0.000 1.161 64 D HN 0.673 nan 8.370 nan 0.000 0.494 65 K N 0.869 121.201 120.400 -0.114 0.000 2.177 65 K HA 0.411 4.730 4.320 -0.000 0.000 0.238 65 K C 0.036 176.498 176.600 -0.230 0.000 1.015 65 K CA -0.794 55.257 56.287 -0.394 0.000 0.922 65 K CB 1.477 33.333 32.500 -1.072 0.000 1.127 65 K HN 0.048 nan 8.250 nan 0.000 0.469 66 E N 1.213 121.278 120.200 -0.224 0.000 2.366 66 E HA -0.041 4.308 4.350 -0.000 0.000 0.266 66 E C 0.368 176.890 176.600 -0.129 0.000 1.051 66 E CA -0.021 56.300 56.400 -0.131 0.000 0.884 66 E CB 1.104 30.739 29.700 -0.108 0.000 1.006 66 E HN 0.771 nan 8.360 nan 0.000 0.417 67 N N 2.086 120.750 118.700 -0.060 0.000 2.205 67 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 67 N C 0.464 175.963 175.510 -0.019 0.000 1.015 67 N CA 1.705 54.744 53.050 -0.018 0.000 0.862 67 N CB 0.149 38.641 38.487 0.009 0.000 0.986 67 N HN 0.336 nan 8.380 nan 0.000 0.429 68 D N -0.710 119.666 120.400 -0.040 0.000 2.348 68 D HA 0.209 4.849 4.640 -0.000 0.000 0.211 68 D C 0.216 176.481 176.300 -0.059 0.000 0.998 68 D CA 0.402 54.382 54.000 -0.034 0.000 0.873 68 D CB 0.189 40.972 40.800 -0.029 0.000 0.925 68 D HN 0.380 nan 8.370 nan 0.000 0.524 69 A N 1.138 123.889 122.820 -0.116 0.000 2.271 69 A HA 0.509 4.829 4.320 -0.000 0.000 0.288 69 A C 0.117 177.576 177.584 -0.209 0.000 1.094 69 A CA -0.765 51.174 52.037 -0.162 0.000 0.828 69 A CB 0.486 19.352 19.000 -0.224 0.000 1.091 69 A HN 0.215 nan 8.150 nan 0.000 0.493 70 N N -0.545 118.045 118.700 -0.184 0.000 2.269 70 N HA 0.153 4.893 4.740 -0.000 0.000 0.304 70 N C -0.312 175.114 175.510 -0.140 0.000 1.072 70 N CA -0.655 52.313 53.050 -0.137 0.000 0.802 70 N CB 1.121 39.610 38.487 0.003 0.000 1.348 70 N HN 0.751 nan 8.380 nan 0.000 0.484 71 W N 0.922 122.218 121.300 -0.005 0.000 2.392 71 W HA -0.059 4.601 4.660 0.000 0.000 0.279 71 W C 1.538 178.064 176.519 0.012 0.000 1.225 71 W CA 0.393 57.734 57.345 -0.005 0.000 1.233 71 W CB 0.063 29.511 29.460 -0.020 0.000 1.122 71 W HN 0.617 nan 8.180 nan 0.000 0.561 72 E N -0.959 119.376 120.200 0.225 0.000 2.160 72 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 72 E C 2.132 178.795 176.600 0.105 0.000 0.991 72 E CA 1.937 58.423 56.400 0.143 0.000 0.810 72 E CB -0.640 29.121 29.700 0.102 0.000 0.742 72 E HN 0.119 nan 8.360 nan 0.000 0.466 73 T N -1.495 113.106 114.554 0.079 0.000 3.023 73 T HA 0.072 4.421 4.350 -0.000 0.000 0.249 73 T C 1.619 176.350 174.700 0.051 0.000 1.050 73 T CA 0.374 62.503 62.100 0.048 0.000 1.088 73 T CB 0.075 68.951 68.868 0.014 0.000 0.946 73 T HN -0.012 nan 8.240 nan 0.000 0.480 74 V N 1.543 121.491 119.914 0.057 0.000 2.379 74 V HA 0.091 4.211 4.120 -0.000 0.000 0.243 74 V C 2.484 178.691 176.094 0.189 0.000 1.035 74 V CA 0.935 63.273 62.300 0.064 0.000 1.035 74 V CB -0.549 31.222 31.823 -0.086 0.000 0.673 74 V HN 0.341 nan 8.190 nan 0.000 0.457 75 L N 1.530 122.943 121.223 0.317 0.000 2.013 75 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 75 L C 0.242 177.219 176.870 0.179 0.000 1.073 75 L CA 2.557 57.576 54.840 0.298 0.000 0.753 75 L CB -1.550 40.666 42.059 0.262 0.000 0.890 75 L HN 0.283 nan 8.230 nan 0.000 0.432 76 P HA -0.201 nan 4.420 nan 0.000 0.217 76 P C 1.232 178.587 177.300 0.093 0.000 1.150 76 P CA 1.656 64.816 63.100 0.100 0.000 0.832 76 P CB -0.045 31.701 31.700 0.078 0.000 0.787 77 K N -0.350 120.102 120.400 0.086 0.000 2.155 77 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 77 K C 2.149 178.794 176.600 0.074 0.000 1.052 77 K CA 0.790 57.114 56.287 0.063 0.000 0.948 77 K CB -0.527 31.999 32.500 0.043 0.000 0.728 77 K HN -0.008 nan 8.250 nan 0.000 0.448 78 V N 1.800 121.786 119.914 0.121 0.000 2.358 78 V HA -0.194 3.925 4.120 -0.000 0.000 0.246 78 V C 2.380 178.592 176.094 0.197 0.000 1.047 78 V CA 1.650 64.042 62.300 0.152 0.000 1.035 78 V CB -0.285 31.677 31.823 0.231 0.000 0.658 78 V HN 0.364 nan 8.190 nan 0.000 0.452 79 E N 0.576 120.907 120.200 0.217 0.000 2.208 79 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 79 E C 2.166 178.899 176.600 0.223 0.000 0.988 79 E CA 1.145 57.718 56.400 0.288 0.000 0.828 79 E CB -0.008 29.798 29.700 0.176 0.000 0.763 79 E HN 0.520 nan 8.360 nan 0.000 0.478 80 A N 0.661 123.552 122.820 0.118 0.000 2.070 80 A HA -0.097 4.222 4.320 -0.000 0.000 0.220 80 A C 2.416 180.013 177.584 0.022 0.000 1.159 80 A CA 1.129 53.206 52.037 0.068 0.000 0.656 80 A CB -0.440 18.586 19.000 0.043 0.000 0.800 80 A HN 0.179 nan 8.150 nan 0.000 0.453 81 V N -1.287 118.600 119.914 -0.045 0.000 2.343 81 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 81 V C 2.089 178.029 176.094 -0.256 0.000 1.051 81 V CA 1.908 64.088 62.300 -0.201 0.000 1.036 81 V CB -0.991 30.614 31.823 -0.364 0.000 0.654 81 V HN 0.608 nan 8.190 nan 0.000 0.451 82 F N -0.301 119.664 119.950 0.025 0.000 2.699 82 F HA 0.136 4.664 4.527 0.000 0.000 0.298 82 F C 1.151 176.946 175.800 -0.009 0.000 1.154 82 F CA 0.255 58.248 58.000 -0.012 0.000 1.457 82 F CB -0.742 38.233 39.000 -0.041 0.000 1.106 82 F HN 0.212 nan 8.300 nan 0.000 0.585 83 E N 0.000 120.269 120.200 0.114 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.444 56.400 0.073 0.000 0.976 83 E CB 0.000 29.726 29.700 0.043 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440