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 2pvg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNVGDRVRVT SSVVVYHHPE HAKTAFDLQG MEGEVAAVLT GWQGRPISAN DATA SEQUENCE LPVLVKFEQA FKAHFRPDEV TLI 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 0.000 176.295 176.300 -0.008 0.000 0.000 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.000 1 M CB 0.000 32.600 32.600 0.000 0.000 0.000 2 N N 0.465 119.157 118.700 -0.014 0.000 2.384 2 N HA 0.710 5.455 4.740 0.009 0.000 0.301 2 N C -0.918 174.578 175.510 -0.023 0.000 1.133 2 N CA -0.553 52.487 53.050 -0.015 0.000 0.853 2 N CB 2.196 40.675 38.487 -0.014 0.000 1.241 2 N HN 0.322 nan 8.380 nan 0.000 0.502 3 V N 1.589 121.489 119.914 -0.023 0.000 2.539 3 V HA 0.230 4.355 4.120 0.009 0.000 0.300 3 V C 1.477 177.550 176.094 -0.034 0.000 1.019 3 V CA 1.694 63.976 62.300 -0.030 0.000 1.160 3 V CB -0.350 31.457 31.823 -0.026 0.000 0.901 3 V HN 1.059 nan 8.190 nan 0.000 0.481 4 G N 3.826 112.599 108.800 -0.044 0.000 2.541 4 G HA2 -0.162 3.803 3.960 0.009 0.000 0.201 4 G HA3 -0.162 3.803 3.960 0.009 0.000 0.201 4 G C -0.093 174.779 174.900 -0.046 0.000 1.026 4 G CA -0.181 44.894 45.100 -0.043 0.000 0.687 4 G HN 0.641 nan 8.290 nan 0.000 0.492 5 D N 1.046 121.420 120.400 -0.044 0.000 2.506 5 D HA 0.296 4.941 4.640 0.009 0.000 0.234 5 D C 0.782 177.047 176.300 -0.058 0.000 1.143 5 D CA 0.297 54.271 54.000 -0.043 0.000 0.871 5 D CB 0.709 41.486 40.800 -0.038 0.000 1.190 5 D HN 0.486 nan 8.370 nan 0.000 0.459 6 R N 2.143 122.613 120.500 -0.050 0.000 2.230 6 R HA 0.309 4.654 4.340 0.009 0.000 0.337 6 R C -0.209 176.059 176.300 -0.054 0.000 1.063 6 R CA -0.616 55.450 56.100 -0.057 0.000 0.935 6 R CB 0.113 30.392 30.300 -0.036 0.000 1.121 6 R HN 0.322 nan 8.270 nan 0.000 0.486 7 V N 1.232 121.098 119.914 -0.080 0.000 3.262 7 V HA 0.618 4.743 4.120 0.009 0.000 0.313 7 V C -0.107 175.956 176.094 -0.051 0.000 1.070 7 V CA -0.900 61.354 62.300 -0.076 0.000 1.049 7 V CB 1.477 33.230 31.823 -0.117 0.000 1.157 7 V HN 0.759 nan 8.190 nan 0.000 0.454 8 R N 0.290 120.759 120.500 -0.051 0.000 2.575 8 R HA 0.615 4.960 4.340 0.009 0.000 0.293 8 R C -1.703 174.560 176.300 -0.060 0.000 0.983 8 R CA -0.713 55.375 56.100 -0.020 0.000 0.887 8 R CB 2.294 32.589 30.300 -0.008 0.000 1.184 8 R HN 0.722 nan 8.270 nan 0.000 0.445 9 V N 4.866 124.750 119.914 -0.051 0.000 2.381 9 V HA 0.025 4.150 4.120 0.009 0.000 0.257 9 V C 1.324 177.399 176.094 -0.032 0.000 1.057 9 V CA 0.333 62.579 62.300 -0.089 0.000 1.013 9 V CB 0.459 32.248 31.823 -0.055 0.000 1.069 9 V HN 1.001 nan 8.190 nan 0.000 0.484 10 T N 0.839 115.377 114.554 -0.026 0.000 2.939 10 T HA 0.037 4.392 4.350 0.009 0.000 0.254 10 T C 0.986 175.690 174.700 0.006 0.000 1.041 10 T CA 0.214 62.308 62.100 -0.009 0.000 1.142 10 T CB 0.085 68.948 68.868 -0.008 0.000 0.874 10 T HN 0.482 nan 8.240 nan 0.000 0.452 11 S N 1.823 117.540 115.700 0.029 0.000 2.617 11 S HA 0.474 4.949 4.470 0.009 0.000 0.269 11 S C 0.157 174.786 174.600 0.048 0.000 1.292 11 S CA -0.666 57.560 58.200 0.043 0.000 1.010 11 S CB 1.287 64.530 63.200 0.072 0.000 0.944 11 S HN 0.467 nan 8.310 nan 0.000 0.536 12 S N 1.404 117.121 115.700 0.029 0.000 2.481 12 S HA 0.386 4.861 4.470 0.009 0.000 0.276 12 S C -0.782 173.843 174.600 0.042 0.000 1.247 12 S CA -0.562 57.642 58.200 0.007 0.000 1.053 12 S CB -0.344 62.847 63.200 -0.015 0.000 0.925 12 S HN 0.445 nan 8.310 nan 0.000 0.491 13 V N 6.501 126.444 119.914 0.048 0.000 2.488 13 V HA 0.376 4.501 4.120 0.009 0.000 0.293 13 V C -0.408 175.693 176.094 0.011 0.000 1.027 13 V CA -0.862 61.486 62.300 0.081 0.000 0.862 13 V CB 1.632 33.594 31.823 0.231 0.000 1.008 13 V HN 0.693 nan 8.190 nan 0.000 0.428 14 V N 5.862 125.771 119.914 -0.009 0.000 2.465 14 V HA 0.695 4.821 4.120 0.009 0.000 0.279 14 V C 0.182 176.260 176.094 -0.026 0.000 1.045 14 V CA -0.303 61.952 62.300 -0.075 0.000 0.938 14 V CB 1.657 33.425 31.823 -0.090 0.000 0.986 14 V HN 0.795 nan 8.190 nan 0.000 0.467 15 V N 2.474 122.351 119.914 -0.063 0.000 3.141 15 V HA 0.628 4.753 4.120 0.009 0.000 0.312 15 V C -0.821 175.224 176.094 -0.082 0.000 1.157 15 V CA -0.536 61.844 62.300 0.133 0.000 1.041 15 V CB 2.170 34.241 31.823 0.413 0.000 1.071 15 V HN 0.626 nan 8.190 nan 0.000 0.441 16 Y N 0.045 120.540 120.300 0.326 0.000 2.563 16 Y HA 0.361 4.907 4.550 -0.007 0.000 0.250 16 Y C 1.409 177.485 175.900 0.293 0.000 1.126 16 Y CA 0.139 58.388 58.100 0.248 0.000 1.231 16 Y CB 0.266 38.823 38.460 0.161 0.000 1.288 16 Y HN 0.926 nan 8.280 nan 0.000 0.537 17 H N -2.247 117.014 119.070 0.318 0.000 2.487 17 H HA 0.207 4.766 4.556 0.005 0.000 0.290 17 H C -0.322 175.186 175.328 0.301 0.000 1.081 17 H CA -0.203 56.008 56.048 0.272 0.000 1.116 17 H CB -0.594 29.314 29.762 0.243 0.000 1.560 17 H HN 0.197 nan 8.280 nan 0.000 0.548 18 H N 4.294 123.285 119.070 -0.132 0.000 2.767 18 H HA 0.078 4.640 4.556 0.010 0.000 0.316 18 H C -1.394 173.778 175.328 -0.258 0.000 1.059 18 H CA -1.716 54.111 56.048 -0.367 0.000 1.461 18 H CB 1.858 31.330 29.762 -0.483 0.000 1.475 18 H HN 0.147 nan 8.280 nan 0.000 0.531 19 P HA -0.186 nan 4.420 nan 0.000 0.217 19 P C 0.363 177.585 177.300 -0.130 0.000 1.148 19 P CA 1.451 64.466 63.100 -0.141 0.000 0.834 19 P CB 0.380 31.975 31.700 -0.176 0.000 0.783 20 E N -1.966 118.146 120.200 -0.145 0.000 2.481 20 E HA 0.020 4.375 4.350 0.009 0.000 0.198 20 E C 0.243 176.296 176.600 -0.911 0.000 1.027 20 E CA 0.054 56.133 56.400 -0.536 0.000 0.900 20 E CB 0.100 29.362 29.700 -0.730 0.000 0.993 20 E HN 0.510 nan 8.360 nan 0.000 0.482 21 H N -0.606 118.336 119.070 -0.212 0.000 2.924 21 H HA 0.276 4.842 4.556 0.017 0.000 0.229 21 H C -0.325 174.965 175.328 -0.064 0.000 1.345 21 H CA -0.467 55.439 56.048 -0.237 0.000 1.044 21 H CB 0.070 29.533 29.762 -0.497 0.000 2.221 21 H HN 0.012 nan 8.280 nan 0.000 0.574 22 A N 1.487 124.333 122.820 0.042 0.000 2.566 22 A HA 0.053 4.378 4.320 0.009 0.000 0.245 22 A C 1.060 178.722 177.584 0.131 0.000 1.056 22 A CA 0.556 52.648 52.037 0.091 0.000 0.757 22 A CB 0.011 19.042 19.000 0.051 0.000 0.979 22 A HN 0.661 nan 8.150 nan 0.000 0.508 23 K N -0.882 119.637 120.400 0.198 0.000 3.529 23 K HA -0.201 4.124 4.320 0.009 0.000 0.313 23 K C 0.362 177.152 176.600 0.318 0.000 1.316 23 K CA 1.763 58.186 56.287 0.227 0.000 0.988 23 K CB -2.272 30.305 32.500 0.129 0.000 1.252 23 K HN 1.172 nan 8.250 nan 0.000 0.438 24 T N -1.935 112.776 114.554 0.262 0.000 2.856 24 T HA 0.725 5.080 4.350 0.009 0.000 0.283 24 T C 0.082 174.776 174.700 -0.009 0.000 1.008 24 T CA -0.433 61.786 62.100 0.197 0.000 0.997 24 T CB 2.088 71.019 68.868 0.105 0.000 0.992 24 T HN 0.289 nan 8.240 nan 0.000 0.454 25 A N 2.390 125.102 122.820 -0.179 0.000 2.498 25 A HA 0.580 4.905 4.320 0.009 0.000 0.239 25 A C -0.535 176.912 177.584 -0.228 0.000 1.068 25 A CA -0.318 51.370 52.037 -0.581 0.000 0.766 25 A CB -0.429 18.371 19.000 -0.334 0.000 1.003 25 A HN 1.032 nan 8.150 nan 0.000 0.497 26 F N 1.511 121.188 119.950 -0.456 0.000 2.651 26 F HA 0.326 4.859 4.527 0.011 0.000 0.329 26 F C -1.089 174.535 175.800 -0.294 0.000 1.186 26 F CA -1.055 56.687 58.000 -0.430 0.000 1.046 26 F CB 1.563 40.210 39.000 -0.588 0.000 1.296 26 F HN 0.597 nan 8.300 nan 0.000 0.497 27 D N 5.564 125.478 120.400 -0.810 0.000 2.312 27 D HA 0.250 4.895 4.640 0.009 0.000 0.252 27 D C 0.785 176.609 176.300 -0.793 0.000 1.150 27 D CA 0.103 53.743 54.000 -0.599 0.000 0.870 27 D CB 1.240 41.790 40.800 -0.417 0.000 1.153 27 D HN 0.744 nan 8.370 nan 0.000 0.457 28 L N 2.519 123.534 121.223 -0.347 0.000 2.558 28 L HA 0.083 4.429 4.340 0.009 0.000 0.225 28 L C 1.446 178.230 176.870 -0.143 0.000 1.128 28 L CA -0.056 54.660 54.840 -0.205 0.000 0.868 28 L CB -0.296 41.819 42.059 0.094 0.000 1.006 28 L HN 0.450 nan 8.230 nan 0.000 0.454 29 Q N 1.018 120.738 119.800 -0.134 0.000 2.310 29 Q HA 0.026 4.372 4.340 0.009 0.000 0.315 29 Q C 1.182 177.124 176.000 -0.095 0.000 1.081 29 Q CA 1.249 57.002 55.803 -0.083 0.000 0.981 29 Q CB 0.403 29.090 28.738 -0.085 0.000 1.184 29 Q HN 0.402 nan 8.270 nan 0.000 0.389 30 G N 2.939 111.710 108.800 -0.049 0.000 2.234 30 G HA2 -0.269 3.696 3.960 0.009 0.000 0.235 30 G HA3 -0.269 3.696 3.960 0.009 0.000 0.235 30 G C 0.169 175.069 174.900 0.001 0.000 0.997 30 G CA 0.168 45.250 45.100 -0.031 0.000 0.623 30 G HN 0.588 nan 8.290 nan 0.000 0.514 31 M N 1.160 120.759 119.600 -0.001 0.000 2.242 31 M HA 0.467 4.952 4.480 0.009 0.000 0.344 31 M C 0.335 176.745 176.300 0.183 0.000 1.140 31 M CA 0.473 55.811 55.300 0.064 0.000 1.160 31 M CB 0.781 33.336 32.600 -0.075 0.000 1.491 31 M HN 0.253 nan 8.290 nan 0.000 0.459 32 E N 0.439 120.793 120.200 0.255 0.000 2.227 32 E HA 0.771 5.126 4.350 0.009 0.000 0.268 32 E C -0.318 176.457 176.600 0.292 0.000 0.907 32 E CA -0.668 55.862 56.400 0.218 0.000 0.786 32 E CB 2.381 32.147 29.700 0.109 0.000 1.191 32 E HN 0.842 nan 8.360 nan 0.000 0.411 33 G N 1.317 110.152 108.800 0.058 0.000 2.570 33 G HA2 0.417 4.382 3.960 0.009 0.000 0.310 33 G HA3 0.417 4.382 3.960 0.009 0.000 0.310 33 G C -1.478 173.294 174.900 -0.213 0.000 1.266 33 G CA -0.646 44.348 45.100 -0.177 0.000 0.825 33 G HN 0.372 nan 8.290 nan 0.000 0.483 34 E N -0.877 119.156 120.200 -0.278 0.000 2.288 34 E HA 0.526 4.881 4.350 0.009 0.000 0.268 34 E C -0.544 175.929 176.600 -0.212 0.000 0.885 34 E CA -0.727 55.560 56.400 -0.190 0.000 0.767 34 E CB 2.761 32.389 29.700 -0.121 0.000 1.220 34 E HN 0.329 nan 8.360 nan 0.000 0.427 35 V N 2.869 122.693 119.914 -0.149 0.000 2.409 35 V HA 0.086 4.211 4.120 0.009 0.000 0.270 35 V C 1.056 177.087 176.094 -0.105 0.000 1.019 35 V CA 0.741 62.967 62.300 -0.123 0.000 1.066 35 V CB 0.200 31.977 31.823 -0.078 0.000 1.021 35 V HN 0.939 nan 8.190 nan 0.000 0.476 36 A N 4.194 126.941 122.820 -0.122 0.000 2.067 36 A HA 0.616 4.941 4.320 0.009 0.000 0.217 36 A C 1.078 178.623 177.584 -0.065 0.000 1.156 36 A CA 1.074 53.054 52.037 -0.096 0.000 0.683 36 A CB 0.088 19.021 19.000 -0.113 0.000 0.808 36 A HN 1.314 nan 8.150 nan 0.000 0.455 37 A N -2.237 120.546 122.820 -0.061 0.000 2.583 37 A HA 0.528 4.853 4.320 0.009 0.000 0.292 37 A C -1.375 176.204 177.584 -0.009 0.000 1.045 37 A CA -0.224 51.796 52.037 -0.027 0.000 0.672 37 A CB 0.562 19.555 19.000 -0.012 0.000 1.283 37 A HN 0.562 nan 8.150 nan 0.000 0.419 38 V N 2.267 122.189 119.914 0.013 0.000 2.313 38 V HA 0.256 4.381 4.120 0.009 0.000 0.262 38 V C -0.147 175.977 176.094 0.050 0.000 1.011 38 V CA -0.161 62.157 62.300 0.030 0.000 0.858 38 V CB 0.536 32.371 31.823 0.020 0.000 1.104 38 V HN 0.700 nan 8.190 nan 0.000 0.456 39 L N 4.035 125.303 121.223 0.075 0.000 2.737 39 L HA 0.047 4.392 4.340 0.009 0.000 0.275 39 L C 1.358 178.274 176.870 0.077 0.000 1.179 39 L CA 1.297 56.192 54.840 0.092 0.000 0.970 39 L CB 0.147 42.280 42.059 0.123 0.000 1.268 39 L HN 0.860 nan 8.230 nan 0.000 0.485 40 T N -1.617 112.981 114.554 0.073 0.000 3.151 40 T HA 0.284 4.639 4.350 0.009 0.000 0.257 40 T C 0.405 175.148 174.700 0.071 0.000 0.872 40 T CA 0.284 62.421 62.100 0.061 0.000 0.873 40 T CB 0.726 69.620 68.868 0.045 0.000 1.272 40 T HN 0.618 nan 8.240 nan 0.000 0.543 41 G N -0.121 108.732 108.800 0.088 0.000 2.692 41 G HA2 0.492 4.458 3.960 0.009 0.000 0.291 41 G HA3 0.492 4.458 3.960 0.009 0.000 0.291 41 G C -2.576 172.430 174.900 0.177 0.000 1.423 41 G CA -0.959 44.208 45.100 0.113 0.000 0.843 41 G HN 0.244 nan 8.290 nan 0.000 0.486 42 W N 1.173 122.477 121.300 0.006 0.000 2.517 42 W HA 0.562 5.227 4.660 0.008 0.000 0.301 42 W C 0.439 176.960 176.519 0.004 0.000 1.002 42 W CA -0.512 56.836 57.345 0.006 0.000 1.415 42 W CB 0.707 30.170 29.460 0.005 0.000 1.275 42 W HN 0.774 nan 8.180 nan 0.000 0.413 43 Q N 4.160 123.711 119.800 -0.414 0.000 2.463 43 Q HA -0.231 4.114 4.340 0.009 0.000 0.299 43 Q C 1.186 177.109 176.000 -0.127 0.000 1.353 43 Q CA 1.597 57.162 55.803 -0.397 0.000 0.828 43 Q CB -1.117 27.185 28.738 -0.727 0.000 1.157 43 Q HN 1.204 nan 8.270 nan 0.000 0.436 44 G N -0.546 108.222 108.800 -0.054 0.000 2.579 44 G HA2 -0.355 3.610 3.960 0.009 0.000 0.222 44 G HA3 -0.355 3.610 3.960 0.009 0.000 0.222 44 G C 0.133 175.063 174.900 0.050 0.000 1.201 44 G CA 0.086 45.185 45.100 -0.002 0.000 0.710 44 G HN 0.368 nan 8.290 nan 0.000 0.516 45 R N 2.440 123.003 120.500 0.105 0.000 2.679 45 R HA 0.375 4.720 4.340 0.009 0.000 0.268 45 R C -2.147 174.228 176.300 0.124 0.000 1.044 45 R CA -0.437 55.742 56.100 0.132 0.000 1.105 45 R CB 0.127 30.550 30.300 0.205 0.000 0.989 45 R HN 0.329 nan 8.270 nan 0.000 0.447 46 P HA 0.148 nan 4.420 nan 0.000 0.279 46 P C -0.626 176.719 177.300 0.075 0.000 1.239 46 P CA 0.004 63.147 63.100 0.071 0.000 0.789 46 P CB 0.887 32.615 31.700 0.047 0.000 0.933 47 I N 2.472 123.085 120.570 0.073 0.000 2.493 47 I HA 0.142 4.317 4.170 0.009 0.000 0.298 47 I C 1.020 177.160 176.117 0.038 0.000 0.998 47 I CA -0.618 60.719 61.300 0.062 0.000 1.137 47 I CB 1.768 39.822 38.000 0.090 0.000 1.310 47 I HN 0.408 nan 8.210 nan 0.000 0.445 48 S N 3.553 119.265 115.700 0.020 0.000 2.449 48 S HA 0.571 5.046 4.470 0.009 0.000 0.237 48 S C 0.164 174.767 174.600 0.005 0.000 1.214 48 S CA -0.644 57.563 58.200 0.012 0.000 1.226 48 S CB 0.159 63.360 63.200 0.002 0.000 0.904 48 S HN 0.627 nan 8.310 nan 0.000 0.490 49 A N 2.288 125.117 122.820 0.015 0.000 2.366 49 A HA 0.526 4.851 4.320 0.009 0.000 0.272 49 A C 0.938 178.532 177.584 0.017 0.000 1.135 49 A CA -0.765 51.276 52.037 0.006 0.000 0.804 49 A CB 0.153 19.166 19.000 0.023 0.000 1.064 49 A HN 0.663 nan 8.150 nan 0.000 0.499 50 N N 1.524 120.227 118.700 0.004 0.000 2.336 50 N HA 0.097 4.842 4.740 0.009 0.000 0.189 50 N C -0.377 175.153 175.510 0.034 0.000 1.113 50 N CA 0.400 53.460 53.050 0.017 0.000 0.858 50 N CB 0.019 38.510 38.487 0.006 0.000 0.970 50 N HN 0.447 nan 8.380 nan 0.000 0.471 51 L N 0.731 121.978 121.223 0.041 0.000 2.594 51 L HA 0.395 4.740 4.340 0.009 0.000 0.245 51 L C -1.605 175.365 176.870 0.166 0.000 1.460 51 L CA -1.321 53.572 54.840 0.089 0.000 0.865 51 L CB 1.656 43.744 42.059 0.048 0.000 1.131 51 L HN -0.072 nan 8.230 nan 0.000 0.506 52 P HA -0.138 nan 4.420 nan 0.000 0.214 52 P C 0.819 178.207 177.300 0.147 0.000 1.163 52 P CA 0.975 64.162 63.100 0.144 0.000 0.883 52 P CB 0.309 32.066 31.700 0.094 0.000 0.788 53 V N 2.547 122.546 119.914 0.141 0.000 2.450 53 V HA -0.082 4.043 4.120 0.009 0.000 0.264 53 V C 0.927 177.091 176.094 0.118 0.000 0.996 53 V CA 0.116 62.487 62.300 0.118 0.000 1.138 53 V CB -1.345 30.557 31.823 0.132 0.000 1.051 53 V HN 0.004 nan 8.190 nan 0.000 0.470 54 L N 7.827 129.033 121.223 -0.028 0.000 2.290 54 L HA 0.558 4.903 4.340 0.009 0.000 0.284 54 L C -0.204 176.590 176.870 -0.128 0.000 1.078 54 L CA 0.514 55.228 54.840 -0.210 0.000 0.815 54 L CB 1.354 43.199 42.059 -0.356 0.000 1.162 54 L HN 0.349 nan 8.230 nan 0.000 0.435 55 V N 5.315 125.174 119.914 -0.092 0.000 2.588 55 V HA 0.455 4.580 4.120 0.009 0.000 0.304 55 V C -0.206 175.557 176.094 -0.551 0.000 1.042 55 V CA -0.919 61.191 62.300 -0.316 0.000 0.877 55 V CB 1.595 33.170 31.823 -0.413 0.000 0.996 55 V HN 0.739 nan 8.190 nan 0.000 0.425 56 K N 3.354 123.428 120.400 -0.545 0.000 2.156 56 K HA 0.669 4.995 4.320 0.009 0.000 0.271 56 K C -1.358 174.917 176.600 -0.542 0.000 0.995 56 K CA -0.286 55.755 56.287 -0.410 0.000 0.890 56 K CB 0.928 33.315 32.500 -0.189 0.000 1.073 56 K HN 0.469 nan 8.250 nan 0.000 0.454 57 F N 1.001 120.997 119.950 0.076 0.000 2.780 57 F HA 0.284 4.819 4.527 0.013 0.000 0.394 57 F C 0.322 176.227 175.800 0.174 0.000 1.244 57 F CA -0.983 57.125 58.000 0.180 0.000 1.133 57 F CB 0.194 39.420 39.000 0.378 0.000 1.528 57 F HN 0.446 nan 8.300 nan 0.000 0.496 58 E N 1.581 122.035 120.200 0.423 0.000 2.694 58 E HA -0.019 4.336 4.350 0.009 0.000 0.250 58 E C -0.273 176.448 176.600 0.201 0.000 0.963 58 E CA 0.763 57.310 56.400 0.244 0.000 0.949 58 E CB -0.024 29.797 29.700 0.202 0.000 0.911 58 E HN 0.444 nan 8.360 nan 0.000 0.500 59 Q N 0.418 120.296 119.800 0.130 0.000 1.409 59 Q HA -0.301 4.044 4.340 0.009 0.000 0.359 59 Q C -0.113 175.953 176.000 0.110 0.000 0.955 59 Q CA 1.003 56.863 55.803 0.095 0.000 0.718 59 Q CB -1.067 27.712 28.738 0.069 0.000 4.264 59 Q HN 0.703 nan 8.270 nan 0.000 0.586 60 A N 0.922 123.799 122.820 0.095 0.000 3.056 60 A HA 0.535 4.860 4.320 0.009 0.000 0.274 60 A C -0.968 176.722 177.584 0.176 0.000 1.661 60 A CA 0.208 52.304 52.037 0.100 0.000 1.363 60 A CB -0.806 18.232 19.000 0.063 0.000 1.139 60 A HN 0.392 nan 8.150 nan 0.000 0.598 61 F N 1.765 121.728 119.950 0.022 0.000 2.651 61 F HA 0.488 5.019 4.527 0.006 0.000 0.329 61 F C -0.716 175.213 175.800 0.214 0.000 1.186 61 F CA -0.780 57.236 58.000 0.028 0.000 1.046 61 F CB 1.251 40.165 39.000 -0.144 0.000 1.296 61 F HN 0.443 nan 8.300 nan 0.000 0.497 62 K N 4.765 124.836 120.400 -0.548 0.000 2.433 62 K HA 1.045 5.370 4.320 0.009 0.000 0.252 62 K C -1.837 174.539 176.600 -0.372 0.000 1.015 62 K CA -1.315 54.754 56.287 -0.363 0.000 0.860 62 K CB 2.521 34.921 32.500 -0.167 0.000 1.359 62 K HN 0.907 nan 8.250 nan 0.000 0.452 63 A N 0.923 123.723 122.820 -0.034 0.000 2.594 63 A HA 0.478 4.803 4.320 0.009 0.000 0.296 63 A C -1.922 175.642 177.584 -0.033 0.000 1.061 63 A CA -0.872 51.196 52.037 0.052 0.000 0.689 63 A CB 0.756 19.818 19.000 0.104 0.000 1.280 63 A HN 0.781 nan 8.150 nan 0.000 0.406 64 H N -0.225 118.735 119.070 -0.184 0.000 2.481 64 H HA 0.769 5.329 4.556 0.007 0.000 0.339 64 H C -0.944 174.175 175.328 -0.349 0.000 1.131 64 H CA 0.378 56.367 56.048 -0.099 0.000 1.301 64 H CB 0.726 30.442 29.762 -0.078 0.000 1.476 64 H HN 0.510 nan 8.280 nan 0.000 0.529 65 F N -0.535 119.515 119.950 0.166 0.000 2.643 65 F HA 0.471 5.002 4.527 0.005 0.000 0.314 65 F C 0.186 176.044 175.800 0.097 0.000 1.096 65 F CA -1.055 57.022 58.000 0.128 0.000 0.953 65 F CB 1.533 40.604 39.000 0.118 0.000 1.345 65 F HN 0.237 nan 8.300 nan 0.000 0.468 66 R N 1.241 121.913 120.500 0.287 0.000 2.457 66 R HA 0.329 4.674 4.340 0.009 0.000 0.284 66 R C -1.867 174.532 176.300 0.164 0.000 1.024 66 R CA -1.512 54.691 56.100 0.173 0.000 1.025 66 R CB 1.231 31.606 30.300 0.125 0.000 1.063 66 R HN 0.243 nan 8.270 nan 0.000 0.493 67 P HA -0.214 nan 4.420 nan 0.000 0.216 67 P C 0.080 177.418 177.300 0.063 0.000 1.167 67 P CA 1.453 64.598 63.100 0.075 0.000 0.914 67 P CB 0.209 31.941 31.700 0.054 0.000 0.793 68 D N -1.102 119.336 120.400 0.062 0.000 2.384 68 D HA -0.124 4.521 4.640 0.009 0.000 0.222 68 D C 1.612 177.948 176.300 0.060 0.000 0.976 68 D CA 0.766 54.796 54.000 0.050 0.000 0.915 68 D CB -0.520 40.308 40.800 0.045 0.000 0.896 68 D HN 0.420 nan 8.370 nan 0.000 0.523 69 E N -0.205 120.054 120.200 0.098 0.000 2.299 69 E HA 0.006 4.361 4.350 0.009 0.000 0.193 69 E C 0.715 177.340 176.600 0.041 0.000 0.998 69 E CA 0.277 56.753 56.400 0.127 0.000 0.851 69 E CB 0.551 30.426 29.700 0.290 0.000 0.795 69 E HN 0.204 nan 8.360 nan 0.000 0.492 70 V N -1.622 118.285 119.914 -0.012 0.000 2.815 70 V HA 0.584 4.709 4.120 0.009 0.000 0.314 70 V C -0.290 175.776 176.094 -0.047 0.000 1.064 70 V CA -0.831 61.413 62.300 -0.095 0.000 0.952 70 V CB 2.067 33.776 31.823 -0.190 0.000 1.020 70 V HN -0.198 nan 8.190 nan 0.000 0.439 71 T N 3.894 118.417 114.554 -0.051 0.000 2.861 71 T HA 0.587 4.942 4.350 0.009 0.000 0.287 71 T C -0.455 174.225 174.700 -0.033 0.000 1.003 71 T CA -0.334 61.748 62.100 -0.030 0.000 0.977 71 T CB 1.629 70.485 68.868 -0.019 0.000 0.996 71 T HN 0.906 nan 8.240 nan 0.000 0.448 72 L N 3.375 124.583 121.223 -0.025 0.000 2.479 72 L HA 0.504 4.849 4.340 0.009 0.000 0.270 72 L C -0.583 176.275 176.870 -0.019 0.000 1.236 72 L CA 0.499 55.324 54.840 -0.024 0.000 0.823 72 L CB 0.139 42.187 42.059 -0.018 0.000 1.098 72 L HN 0.608 nan 8.230 nan 0.000 0.500 73 I N 0.000 120.559 120.570 -0.019 0.000 2.984 73 I HA 0.000 4.175 4.170 0.009 0.000 0.288 73 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 73 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 73 I HN 0.000 nan 8.210 nan 0.000 0.494