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 2w4d_1_F DATA FIRST_RESID 2 DATA SEQUENCE AIVRAHLKIY GRVQGVGFRW SMQREARKLG VNGWVRNLPD GSVEAVLEGD DATA SEQUENCE EERVEALIGW AHQGPPLARV TRVEVKWEQP KGEKGFRIVA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 I N 2.099 122.683 120.570 0.023 0.000 2.416 3 I HA 0.442 4.612 4.170 0.000 0.000 0.288 3 I C 0.520 176.675 176.117 0.064 0.000 1.051 3 I CA -0.005 61.321 61.300 0.044 0.000 1.375 3 I CB 0.379 38.404 38.000 0.042 0.000 1.407 3 I HN 0.731 nan 8.210 nan 0.000 0.516 4 V N 4.866 124.843 119.914 0.105 0.000 3.074 4 V HA 0.727 4.848 4.120 0.000 0.000 0.314 4 V C -0.387 175.843 176.094 0.227 0.000 1.117 4 V CA -1.114 61.296 62.300 0.183 0.000 1.014 4 V CB 2.587 34.545 31.823 0.226 0.000 1.057 4 V HN 0.823 nan 8.190 nan 0.000 0.438 5 R N 1.264 121.938 120.500 0.289 0.000 2.532 5 R HA 0.816 5.156 4.340 0.000 0.000 0.297 5 R C -0.993 175.373 176.300 0.111 0.000 0.984 5 R CA -0.175 56.024 56.100 0.165 0.000 0.884 5 R CB 1.854 32.221 30.300 0.112 0.000 1.182 5 R HN 1.288 nan 8.270 nan 0.000 0.442 6 A N 3.825 126.558 122.820 -0.145 0.000 2.343 6 A HA 0.334 4.654 4.320 0.000 0.000 0.316 6 A C -1.530 175.844 177.584 -0.351 0.000 1.104 6 A CA -0.668 51.045 52.037 -0.540 0.000 0.768 6 A CB 1.137 19.570 19.000 -0.944 0.000 1.213 6 A HN 0.802 nan 8.150 nan 0.000 0.456 7 H N 4.182 123.010 119.070 -0.403 0.000 2.541 7 H HA 0.578 5.134 4.556 0.001 0.000 0.316 7 H C -1.392 173.764 175.328 -0.287 0.000 1.043 7 H CA -0.236 55.627 56.048 -0.308 0.000 1.232 7 H CB 0.570 30.214 29.762 -0.196 0.000 1.406 7 H HN 0.575 nan 8.280 nan 0.000 0.469 8 L N 4.257 125.181 121.223 -0.499 0.000 2.334 8 L HA 0.489 4.830 4.340 0.000 0.000 0.272 8 L C 0.014 176.708 176.870 -0.295 0.000 1.020 8 L CA -0.897 53.763 54.840 -0.301 0.000 0.812 8 L CB 1.707 43.611 42.059 -0.258 0.000 1.264 8 L HN 0.456 nan 8.230 nan 0.000 0.439 9 K N 3.039 123.345 120.400 -0.156 0.000 2.613 9 K HA 0.560 4.880 4.320 0.000 0.000 0.248 9 K C -1.379 175.017 176.600 -0.340 0.000 0.959 9 K CA -0.337 55.812 56.287 -0.230 0.000 0.855 9 K CB 1.979 34.483 32.500 0.007 0.000 1.143 9 K HN 0.440 nan 8.250 nan 0.000 0.437 10 I N 3.817 124.063 120.570 -0.541 0.000 2.354 10 I HA 0.368 4.538 4.170 0.000 0.000 0.292 10 I C -0.773 174.960 176.117 -0.639 0.000 0.989 10 I CA -0.889 60.133 61.300 -0.463 0.000 1.188 10 I CB 0.730 38.452 38.000 -0.463 0.000 1.342 10 I HN 0.421 nan 8.210 nan 0.000 0.457 11 Y N 3.514 123.724 120.300 -0.150 0.000 2.549 11 Y HA 0.873 5.424 4.550 0.000 0.000 0.339 11 Y C 0.818 176.667 175.900 -0.085 0.000 1.053 11 Y CA -0.438 57.599 58.100 -0.105 0.000 1.105 11 Y CB 1.928 40.352 38.460 -0.061 0.000 1.258 11 Y HN 0.787 nan 8.280 nan 0.000 0.478 12 G N 0.968 109.828 108.800 0.101 0.000 2.295 12 G HA2 -0.047 3.913 3.960 0.000 0.000 0.195 12 G HA3 -0.047 3.913 3.960 0.000 0.000 0.195 12 G C -1.408 173.507 174.900 0.026 0.000 1.269 12 G CA -1.136 43.997 45.100 0.056 0.000 1.170 12 G HN 0.630 nan 8.290 nan 0.000 0.511 13 R N 0.939 121.459 120.500 0.032 0.000 2.593 13 R HA 0.554 4.894 4.340 0.000 0.000 0.282 13 R C 1.076 177.407 176.300 0.052 0.000 1.300 13 R CA 0.684 56.805 56.100 0.036 0.000 1.221 13 R CB 0.075 30.400 30.300 0.042 0.000 1.157 13 R HN 1.435 nan 8.270 nan 0.000 0.555 14 V N -0.309 119.606 119.914 0.002 0.000 3.477 14 V HA 0.363 4.483 4.120 0.000 0.000 0.297 14 V C 0.256 176.344 176.094 -0.009 0.000 1.433 14 V CA -0.047 62.227 62.300 -0.043 0.000 1.052 14 V CB -0.273 31.340 31.823 -0.351 0.000 0.895 14 V HN 0.438 nan 8.190 nan 0.000 0.438 15 Q N 0.590 120.400 119.800 0.016 0.000 2.348 15 Q HA 0.643 4.983 4.340 0.000 0.000 0.271 15 Q C 0.840 176.881 176.000 0.069 0.000 1.067 15 Q CA -0.295 55.532 55.803 0.040 0.000 0.839 15 Q CB 1.831 30.570 28.738 0.002 0.000 1.354 15 Q HN 0.598 nan 8.270 nan 0.000 0.447 16 G N 0.361 109.210 108.800 0.082 0.000 2.176 16 G HA2 -0.246 3.715 3.960 0.000 0.000 0.252 16 G HA3 -0.246 3.715 3.960 0.000 0.000 0.252 16 G C 0.295 175.244 174.900 0.082 0.000 1.024 16 G CA 0.622 45.764 45.100 0.070 0.000 0.755 16 G HN 0.766 nan 8.290 nan 0.000 0.507 17 V N -4.055 115.935 119.914 0.126 0.000 3.276 17 V HA 0.693 4.813 4.120 0.000 0.000 0.319 17 V C 1.527 177.711 176.094 0.150 0.000 1.476 17 V CA 0.832 63.206 62.300 0.123 0.000 1.097 17 V CB 0.135 32.041 31.823 0.138 0.000 0.988 17 V HN 2.141 nan 8.190 nan 0.000 0.473 18 G N 0.460 109.367 108.800 0.179 0.000 2.160 18 G HA2 -0.348 3.612 3.960 0.000 0.000 0.244 18 G HA3 -0.348 3.612 3.960 0.000 0.000 0.244 18 G C 0.214 175.318 174.900 0.339 0.000 1.022 18 G CA 0.631 45.869 45.100 0.231 0.000 0.741 18 G HN 0.580 nan 8.290 nan 0.000 0.508 19 F N 0.589 120.662 119.950 0.204 0.000 2.113 19 F HA 0.050 4.577 4.527 0.001 0.000 0.297 19 F C 2.780 178.745 175.800 0.276 0.000 1.103 19 F CA 2.167 60.304 58.000 0.227 0.000 1.248 19 F CB -0.187 38.887 39.000 0.125 0.000 0.999 19 F HN 0.255 nan 8.300 nan 0.000 0.475 20 R N -1.298 119.513 120.500 0.519 0.000 2.083 20 R HA -0.259 4.081 4.340 0.000 0.000 0.237 20 R C 2.139 178.644 176.300 0.341 0.000 1.137 20 R CA 2.048 58.391 56.100 0.405 0.000 0.951 20 R CB -1.252 29.225 30.300 0.295 0.000 0.851 20 R HN 0.500 nan 8.270 nan 0.000 0.434 21 W N 1.553 122.952 121.300 0.166 0.000 2.358 21 W HA -0.167 4.494 4.660 0.000 0.000 0.303 21 W C 2.104 178.656 176.519 0.055 0.000 1.208 21 W CA 1.780 59.186 57.345 0.102 0.000 1.274 21 W CB -0.179 29.326 29.460 0.074 0.000 1.138 21 W HN -0.069 nan 8.180 nan 0.000 0.515 22 S N 0.514 116.326 115.700 0.186 0.000 2.368 22 S HA -0.272 4.198 4.470 0.000 0.000 0.225 22 S C 1.867 176.211 174.600 -0.427 0.000 1.030 22 S CA 1.624 59.774 58.200 -0.083 0.000 0.999 22 S CB -0.694 62.675 63.200 0.281 0.000 0.844 22 S HN 0.442 nan 8.310 nan 0.000 0.459 23 M N 1.255 120.751 119.600 -0.174 0.000 2.175 23 M HA -0.141 4.339 4.480 0.000 0.000 0.264 23 M C 2.364 178.314 176.300 -0.583 0.000 1.063 23 M CA 1.383 56.428 55.300 -0.424 0.000 1.119 23 M CB -0.169 32.559 32.600 0.215 0.000 1.377 23 M HN 0.329 nan 8.290 nan 0.000 0.415 24 Q N -0.044 119.580 119.800 -0.293 0.000 2.050 24 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 24 Q C 2.247 177.957 176.000 -0.483 0.000 0.980 24 Q CA 1.337 57.005 55.803 -0.225 0.000 0.840 24 Q CB -0.204 28.532 28.738 -0.003 0.000 0.898 24 Q HN 0.347 nan 8.270 nan 0.000 0.424 25 R N 0.742 120.831 120.500 -0.685 0.000 2.080 25 R HA -0.189 4.152 4.340 0.000 0.000 0.236 25 R C 1.950 177.887 176.300 -0.606 0.000 1.137 25 R CA 2.125 57.802 56.100 -0.705 0.000 0.943 25 R CB -0.530 29.161 30.300 -1.015 0.000 0.846 25 R HN 0.276 nan 8.270 nan 0.000 0.431 26 E N 0.103 119.835 120.200 -0.779 0.000 2.110 26 E HA -0.073 4.277 4.350 0.000 0.000 0.193 26 E C 1.742 177.940 176.600 -0.669 0.000 0.988 26 E CA 1.623 57.523 56.400 -0.834 0.000 0.804 26 E CB -0.297 28.510 29.700 -1.489 0.000 0.745 26 E HN 0.394 nan 8.360 nan 0.000 0.458 27 A N 0.575 122.944 122.820 -0.752 0.000 1.877 27 A HA -0.198 4.122 4.320 0.000 0.000 0.216 27 A C 2.205 179.544 177.584 -0.408 0.000 1.186 27 A CA 1.747 53.362 52.037 -0.703 0.000 0.620 27 A CB -0.475 17.736 19.000 -1.316 0.000 0.822 27 A HN 0.189 nan 8.150 nan 0.000 0.443 28 R N -0.499 119.797 120.500 -0.339 0.000 2.081 28 R HA -0.145 4.196 4.340 0.000 0.000 0.235 28 R C 2.398 178.588 176.300 -0.183 0.000 1.131 28 R CA 1.699 57.680 56.100 -0.197 0.000 0.960 28 R CB -0.289 29.910 30.300 -0.169 0.000 0.856 28 R HN 0.649 nan 8.270 nan 0.000 0.436 29 K N 1.105 121.366 120.400 -0.233 0.000 2.057 29 K HA -0.129 4.192 4.320 0.000 0.000 0.207 29 K C 1.815 178.319 176.600 -0.159 0.000 1.049 29 K CA 1.300 57.474 56.287 -0.188 0.000 0.931 29 K CB -0.006 32.359 32.500 -0.224 0.000 0.714 29 K HN 0.151 nan 8.250 nan 0.000 0.440 30 L N -0.497 120.610 121.223 -0.193 0.000 2.418 30 L HA 0.129 4.469 4.340 0.000 0.000 0.218 30 L C 1.064 177.869 176.870 -0.108 0.000 1.125 30 L CA 0.517 55.270 54.840 -0.145 0.000 0.835 30 L CB -0.046 41.911 42.059 -0.169 0.000 0.953 30 L HN 0.604 nan 8.230 nan 0.000 0.454 31 G N 0.807 109.537 108.800 -0.116 0.000 2.171 31 G HA2 -0.211 3.750 3.960 0.000 0.000 0.238 31 G HA3 -0.211 3.750 3.960 0.000 0.000 0.238 31 G C -0.092 174.777 174.900 -0.051 0.000 1.039 31 G CA -0.056 45.003 45.100 -0.070 0.000 0.759 31 G HN 0.086 nan 8.290 nan 0.000 0.501 32 V N 0.963 120.823 119.914 -0.089 0.000 2.539 32 V HA 0.496 4.616 4.120 0.000 0.000 0.292 32 V C 0.411 176.550 176.094 0.076 0.000 1.045 32 V CA -1.079 61.195 62.300 -0.043 0.000 0.945 32 V CB 1.628 33.372 31.823 -0.133 0.000 0.993 32 V HN 0.401 nan 8.190 nan 0.000 0.464 33 N N 2.115 120.904 118.700 0.148 0.000 2.477 33 N HA 0.803 5.543 4.740 0.000 0.000 0.284 33 N C 0.250 175.928 175.510 0.280 0.000 1.182 33 N CA 0.448 53.630 53.050 0.220 0.000 0.949 33 N CB 2.157 40.710 38.487 0.110 0.000 1.204 33 N HN 1.022 nan 8.380 nan 0.000 0.526 34 G N -0.405 108.463 108.800 0.112 0.000 2.250 34 G HA2 0.043 4.003 3.960 0.000 0.000 0.252 34 G HA3 0.043 4.003 3.960 0.000 0.000 0.252 34 G C -2.094 172.380 174.900 -0.711 0.000 1.325 34 G CA -0.594 44.385 45.100 -0.201 0.000 1.091 34 G HN 0.610 nan 8.290 nan 0.000 0.476 35 W N -1.693 119.065 121.300 -0.903 0.000 3.025 35 W HA 0.807 5.467 4.660 0.000 0.000 0.343 35 W C -1.524 174.646 176.519 -0.582 0.000 1.246 35 W CA -0.655 56.122 57.345 -0.947 0.000 1.178 35 W CB 1.130 30.329 29.460 -0.435 0.000 1.463 35 W HN 1.240 nan 8.180 nan 0.000 0.578 36 V N 2.035 122.014 119.914 0.109 0.000 3.087 36 V HA 0.844 4.964 4.120 0.000 0.000 0.306 36 V C -1.184 175.083 176.094 0.288 0.000 1.187 36 V CA -0.892 61.560 62.300 0.252 0.000 0.999 36 V CB 2.412 34.435 31.823 0.334 0.000 1.049 36 V HN 0.849 nan 8.190 nan 0.000 0.431 37 R N 2.891 123.531 120.500 0.234 0.000 2.690 37 R HA 0.488 4.828 4.340 0.000 0.000 0.269 37 R C -1.430 174.906 176.300 0.060 0.000 1.037 37 R CA -0.804 55.376 56.100 0.133 0.000 0.877 37 R CB 1.149 31.502 30.300 0.089 0.000 1.255 37 R HN 0.638 nan 8.270 nan 0.000 0.467 38 N N 0.930 119.646 118.700 0.028 0.000 2.518 38 N HA 0.350 5.090 4.740 0.000 0.000 0.283 38 N C -0.764 174.736 175.510 -0.017 0.000 1.119 38 N CA -0.575 52.468 53.050 -0.012 0.000 0.983 38 N CB 1.081 39.569 38.487 0.002 0.000 1.139 38 N HN 0.217 nan 8.380 nan 0.000 0.465 39 L N 2.898 124.097 121.223 -0.039 0.000 2.334 39 L HA 0.408 4.748 4.340 0.000 0.000 0.272 39 L C -1.213 175.644 176.870 -0.021 0.000 1.020 39 L CA -1.899 52.925 54.840 -0.026 0.000 0.812 39 L CB 1.935 43.975 42.059 -0.031 0.000 1.264 39 L HN 0.444 nan 8.230 nan 0.000 0.439 40 P HA -0.167 nan 4.420 nan 0.000 0.225 40 P C 0.387 177.688 177.300 0.001 0.000 1.148 40 P CA 1.036 64.133 63.100 -0.004 0.000 0.779 40 P CB 0.037 31.737 31.700 -0.001 0.000 0.780 41 D N -1.172 119.231 120.400 0.004 0.000 2.336 41 D HA 0.086 4.726 4.640 0.000 0.000 0.229 41 D C 1.447 177.755 176.300 0.013 0.000 1.061 41 D CA 0.416 54.427 54.000 0.019 0.000 0.875 41 D CB -0.894 39.931 40.800 0.042 0.000 0.904 41 D HN 0.257 nan 8.370 nan 0.000 0.525 42 G N 0.003 108.795 108.800 -0.013 0.000 2.176 42 G HA2 -0.292 3.669 3.960 0.000 0.000 0.253 42 G HA3 -0.292 3.669 3.960 0.000 0.000 0.253 42 G C 0.449 175.302 174.900 -0.079 0.000 0.979 42 G CA 0.538 45.623 45.100 -0.026 0.000 0.641 42 G HN 0.838 nan 8.290 nan 0.000 0.530 43 S N -1.186 114.436 115.700 -0.131 0.000 2.738 43 S HA 0.828 5.298 4.470 0.000 0.000 0.284 43 S C -0.061 174.360 174.600 -0.297 0.000 1.146 43 S CA -0.203 57.811 58.200 -0.309 0.000 0.997 43 S CB 2.633 65.493 63.200 -0.566 0.000 1.081 43 S HN 1.011 nan 8.310 nan 0.000 0.553 44 V N 0.884 120.549 119.914 -0.414 0.000 2.555 44 V HA 0.578 4.698 4.120 0.000 0.000 0.302 44 V C -0.293 175.626 176.094 -0.291 0.000 1.038 44 V CA -0.622 61.481 62.300 -0.329 0.000 0.887 44 V CB 1.481 33.009 31.823 -0.491 0.000 0.991 44 V HN 0.996 nan 8.190 nan 0.000 0.434 45 E N 2.312 122.426 120.200 -0.143 0.000 2.238 45 E HA 0.820 5.170 4.350 0.000 0.000 0.267 45 E C -0.953 175.546 176.600 -0.169 0.000 0.887 45 E CA -0.534 55.780 56.400 -0.144 0.000 0.769 45 E CB 2.141 31.863 29.700 0.036 0.000 1.187 45 E HN 0.915 nan 8.360 nan 0.000 0.416 46 A N 2.623 125.142 122.820 -0.501 0.000 2.606 46 A HA 0.604 4.924 4.320 0.000 0.000 0.293 46 A C -1.681 175.292 177.584 -1.017 0.000 1.082 46 A CA -0.570 51.061 52.037 -0.678 0.000 0.685 46 A CB 1.891 20.772 19.000 -0.199 0.000 1.284 46 A HN 0.352 nan 8.150 nan 0.000 0.408 47 V N 1.804 120.993 119.914 -1.207 0.000 2.487 47 V HA 0.525 4.645 4.120 0.000 0.000 0.298 47 V C -0.789 175.065 176.094 -0.399 0.000 1.028 47 V CA -0.260 61.504 62.300 -0.895 0.000 0.860 47 V CB 1.315 32.429 31.823 -1.181 0.000 0.991 47 V HN 0.704 nan 8.190 nan 0.000 0.427 48 L N 4.674 125.778 121.223 -0.199 0.000 2.362 48 L HA 0.725 5.066 4.340 0.000 0.000 0.275 48 L C -0.391 176.479 176.870 -0.001 0.000 0.998 48 L CA -0.386 54.446 54.840 -0.014 0.000 0.820 48 L CB 2.081 44.124 42.059 -0.027 0.000 1.270 48 L HN 0.603 nan 8.230 nan 0.000 0.415 49 E N 1.581 121.812 120.200 0.052 0.000 2.308 49 E HA 0.732 5.082 4.350 0.000 0.000 0.275 49 E C -0.629 176.013 176.600 0.070 0.000 0.890 49 E CA -0.374 56.065 56.400 0.065 0.000 0.754 49 E CB 2.761 32.493 29.700 0.053 0.000 1.207 49 E HN 0.788 nan 8.360 nan 0.000 0.426 50 G N 2.887 111.732 108.800 0.074 0.000 2.368 50 G HA2 -0.018 3.942 3.960 0.000 0.000 0.269 50 G HA3 -0.018 3.942 3.960 0.000 0.000 0.269 50 G C -1.515 173.419 174.900 0.058 0.000 1.291 50 G CA -0.919 44.215 45.100 0.056 0.000 0.903 50 G HN 0.488 nan 8.290 nan 0.000 0.483 51 D N 1.610 122.033 120.400 0.039 0.000 2.425 51 D HA 0.210 4.850 4.640 0.000 0.000 0.247 51 D C 1.851 178.179 176.300 0.047 0.000 1.147 51 D CA 0.426 54.445 54.000 0.032 0.000 0.879 51 D CB 1.330 42.140 40.800 0.016 0.000 1.179 51 D HN 0.660 nan 8.370 nan 0.000 0.456 52 E N 2.412 122.638 120.200 0.043 0.000 2.130 52 E HA -0.294 4.056 4.350 0.000 0.000 0.196 52 E C 0.728 177.360 176.600 0.053 0.000 0.998 52 E CA 1.270 57.702 56.400 0.053 0.000 0.806 52 E CB -0.121 29.570 29.700 -0.014 0.000 0.738 52 E HN 0.566 nan 8.360 nan 0.000 0.459 53 E N 0.355 120.572 120.200 0.028 0.000 2.077 53 E HA -0.133 4.218 4.350 0.000 0.000 0.193 53 E C 2.319 178.938 176.600 0.032 0.000 0.989 53 E CA 0.733 57.148 56.400 0.025 0.000 0.800 53 E CB -0.011 29.695 29.700 0.010 0.000 0.746 53 E HN 0.177 nan 8.360 nan 0.000 0.452 54 R N 0.513 121.028 120.500 0.025 0.000 2.073 54 R HA -0.046 4.294 4.340 0.000 0.000 0.229 54 R C 2.431 178.744 176.300 0.023 0.000 1.120 54 R CA 0.624 56.729 56.100 0.009 0.000 0.967 54 R CB -0.930 29.365 30.300 -0.008 0.000 0.862 54 R HN 0.117 nan 8.270 nan 0.000 0.436 55 V N 1.586 121.538 119.914 0.063 0.000 2.343 55 V HA -0.209 3.911 4.120 0.000 0.000 0.247 55 V C 2.141 178.316 176.094 0.134 0.000 1.051 55 V CA 1.762 64.120 62.300 0.097 0.000 1.036 55 V CB -0.441 31.489 31.823 0.179 0.000 0.654 55 V HN 0.353 nan 8.190 nan 0.000 0.451 56 E N 0.379 120.678 120.200 0.165 0.000 2.110 56 E HA -0.190 4.160 4.350 0.000 0.000 0.193 56 E C 2.327 179.007 176.600 0.132 0.000 0.988 56 E CA 1.263 57.770 56.400 0.178 0.000 0.804 56 E CB -0.342 29.444 29.700 0.142 0.000 0.745 56 E HN 0.607 nan 8.360 nan 0.000 0.458 57 A N 1.202 124.076 122.820 0.091 0.000 1.902 57 A HA -0.171 4.149 4.320 0.000 0.000 0.217 57 A C 2.154 179.806 177.584 0.114 0.000 1.181 57 A CA 1.049 53.135 52.037 0.080 0.000 0.623 57 A CB -0.453 18.567 19.000 0.033 0.000 0.818 57 A HN 0.214 nan 8.150 nan 0.000 0.443 58 L N -0.085 121.184 121.223 0.077 0.000 2.109 58 L HA -0.020 4.320 4.340 0.000 0.000 0.207 58 L C 2.172 179.175 176.870 0.222 0.000 1.086 58 L CA 1.462 56.355 54.840 0.088 0.000 0.760 58 L CB -0.410 41.614 42.059 -0.058 0.000 0.910 58 L HN 0.439 nan 8.230 nan 0.000 0.437 59 I N -0.809 119.866 120.570 0.175 0.000 2.226 59 I HA -0.203 3.967 4.170 0.000 0.000 0.245 59 I C 2.458 178.747 176.117 0.286 0.000 1.100 59 I CA 1.229 62.646 61.300 0.195 0.000 1.374 59 I CB -1.132 36.974 38.000 0.176 0.000 1.057 59 I HN 0.390 nan 8.210 nan 0.000 0.413 60 G N 0.312 109.262 108.800 0.250 0.000 2.446 60 G HA2 -0.317 3.643 3.960 0.000 0.000 0.217 60 G HA3 -0.317 3.643 3.960 0.000 0.000 0.217 60 G C 1.437 176.469 174.900 0.220 0.000 1.168 60 G CA 0.654 45.888 45.100 0.224 0.000 0.771 60 G HN 0.554 nan 8.290 nan 0.000 0.551 61 W N 1.923 123.258 121.300 0.058 0.000 2.338 61 W HA -0.005 4.655 4.660 0.000 0.000 0.304 61 W C 2.607 179.138 176.519 0.019 0.000 1.212 61 W CA 2.222 59.573 57.345 0.010 0.000 1.264 61 W CB -0.187 29.241 29.460 -0.053 0.000 1.142 61 W HN 0.238 nan 8.180 nan 0.000 0.512 62 A N -0.796 122.053 122.820 0.048 0.000 2.131 62 A HA -0.230 4.091 4.320 0.000 0.000 0.220 62 A C 1.662 179.111 177.584 -0.225 0.000 1.158 62 A CA 1.644 53.592 52.037 -0.149 0.000 0.665 62 A CB -1.151 17.947 19.000 0.162 0.000 0.795 62 A HN 0.610 nan 8.150 nan 0.000 0.460 63 H N -2.143 116.844 119.070 -0.138 0.000 2.548 63 H HA 0.022 4.578 4.556 0.000 0.000 0.268 63 H C 2.078 177.307 175.328 -0.165 0.000 0.975 63 H CA 1.500 57.496 56.048 -0.086 0.000 1.195 63 H CB 0.424 30.165 29.762 -0.036 0.000 1.397 63 H HN 0.685 nan 8.280 nan 0.000 0.572 64 Q N 0.286 119.927 119.800 -0.265 0.000 2.389 64 Q HA 0.218 4.558 4.340 0.000 0.000 0.198 64 Q C 0.767 176.443 176.000 -0.540 0.000 0.967 64 Q CA 1.070 56.674 55.803 -0.331 0.000 0.863 64 Q CB 0.438 28.970 28.738 -0.344 0.000 0.987 64 Q HN 0.419 nan 8.270 nan 0.000 0.557 65 G N 0.824 108.912 108.800 -1.188 0.000 2.804 65 G HA2 -0.198 3.762 3.960 0.000 0.000 0.230 65 G HA3 -0.198 3.762 3.960 0.000 0.000 0.230 65 G C -2.334 172.154 174.900 -0.687 0.000 1.386 65 G CA -0.320 43.909 45.100 -1.452 0.000 0.875 65 G HN 0.423 nan 8.290 nan 0.000 0.557 66 P HA 0.183 nan 4.420 nan 0.000 0.270 66 P C -1.804 175.454 177.300 -0.070 0.000 1.223 66 P CA -0.585 62.471 63.100 -0.075 0.000 0.785 66 P CB 0.158 31.867 31.700 0.016 0.000 0.923 67 P HA -0.184 nan 4.420 nan 0.000 0.219 67 P C 1.569 178.869 177.300 0.000 0.000 1.158 67 P CA 1.729 64.828 63.100 -0.001 0.000 0.895 67 P CB -0.194 31.518 31.700 0.020 0.000 0.792 68 L N -2.699 118.534 121.223 0.016 0.000 2.478 68 L HA 0.073 4.413 4.340 0.000 0.000 0.223 68 L C 1.222 178.117 176.870 0.042 0.000 1.140 68 L CA -0.334 54.523 54.840 0.029 0.000 0.842 68 L CB -0.717 41.365 42.059 0.039 0.000 0.953 68 L HN -0.077 nan 8.230 nan 0.000 0.452 69 A N 0.489 123.334 122.820 0.041 0.000 2.407 69 A HA 0.421 4.742 4.320 0.000 0.000 0.248 69 A C 0.001 177.617 177.584 0.054 0.000 1.082 69 A CA 0.006 52.098 52.037 0.091 0.000 0.785 69 A CB 0.229 19.306 19.000 0.129 0.000 1.020 69 A HN 0.204 nan 8.150 nan 0.000 0.489 70 R N 1.357 121.900 120.500 0.073 0.000 2.513 70 R HA 0.396 4.736 4.340 0.000 0.000 0.283 70 R C -1.305 175.028 176.300 0.055 0.000 1.535 70 R CA -0.313 55.815 56.100 0.047 0.000 1.315 70 R CB 1.089 31.411 30.300 0.037 0.000 1.163 70 R HN 0.446 nan 8.270 nan 0.000 0.573 71 V N 2.535 122.482 119.914 0.056 0.000 2.455 71 V HA 0.134 4.254 4.120 0.000 0.000 0.273 71 V C 1.340 177.471 176.094 0.061 0.000 1.045 71 V CA 0.296 62.624 62.300 0.048 0.000 0.976 71 V CB 1.248 33.085 31.823 0.023 0.000 0.993 71 V HN 0.870 nan 8.190 nan 0.000 0.475 72 T N 2.352 116.947 114.554 0.068 0.000 3.040 72 T HA 0.211 4.561 4.350 0.000 0.000 0.252 72 T C 0.539 175.291 174.700 0.086 0.000 1.064 72 T CA -0.026 62.115 62.100 0.069 0.000 1.110 72 T CB 0.179 69.080 68.868 0.054 0.000 0.921 72 T HN 0.747 nan 8.240 nan 0.000 0.480 73 R N -0.716 119.851 120.500 0.112 0.000 2.687 73 R HA 0.682 5.023 4.340 0.000 0.000 0.265 73 R C -2.495 173.904 176.300 0.166 0.000 1.048 73 R CA -1.044 55.134 56.100 0.131 0.000 0.884 73 R CB 1.355 31.683 30.300 0.047 0.000 1.258 73 R HN -0.002 nan 8.270 nan 0.000 0.469 74 V N 1.218 121.218 119.914 0.144 0.000 2.686 74 V HA 0.411 4.531 4.120 0.000 0.000 0.306 74 V C -0.749 175.426 176.094 0.136 0.000 1.065 74 V CA -0.725 61.618 62.300 0.071 0.000 0.894 74 V CB 2.024 33.725 31.823 -0.203 0.000 1.004 74 V HN 0.765 nan 8.190 nan 0.000 0.424 75 E N 3.087 123.376 120.200 0.148 0.000 2.165 75 E HA 0.648 4.998 4.350 0.000 0.000 0.266 75 E C -1.331 175.298 176.600 0.048 0.000 0.889 75 E CA -0.550 55.922 56.400 0.120 0.000 0.756 75 E CB 2.633 32.435 29.700 0.170 0.000 1.131 75 E HN 0.424 nan 8.360 nan 0.000 0.411 76 V N 3.011 122.926 119.914 0.003 0.000 2.667 76 V HA 0.441 4.562 4.120 0.000 0.000 0.308 76 V C -0.271 175.732 176.094 -0.151 0.000 1.048 76 V CA -0.768 61.446 62.300 -0.144 0.000 0.928 76 V CB 1.881 33.563 31.823 -0.235 0.000 1.004 76 V HN 0.559 nan 8.190 nan 0.000 0.444 77 K N 2.772 123.016 120.400 -0.260 0.000 2.578 77 K HA 0.395 4.715 4.320 0.000 0.000 0.250 77 K C -1.861 174.589 176.600 -0.251 0.000 0.955 77 K CA -0.505 55.694 56.287 -0.146 0.000 0.825 77 K CB 1.242 33.697 32.500 -0.075 0.000 1.151 77 K HN 0.632 nan 8.250 nan 0.000 0.432 78 W N 3.334 124.660 121.300 0.044 0.000 2.316 78 W HA 0.306 4.966 4.660 0.000 0.000 0.311 78 W C 0.185 176.722 176.519 0.029 0.000 1.217 78 W CA -0.157 57.210 57.345 0.037 0.000 1.199 78 W CB 0.992 30.470 29.460 0.030 0.000 1.202 78 W HN 0.507 nan 8.180 nan 0.000 0.528 79 E N 0.750 121.095 120.200 0.241 0.000 2.450 79 E HA 0.281 4.631 4.350 0.000 0.000 0.272 79 E C -0.869 175.817 176.600 0.144 0.000 0.967 79 E CA -1.300 55.190 56.400 0.149 0.000 0.818 79 E CB 0.944 30.696 29.700 0.087 0.000 1.401 79 E HN 0.143 nan 8.360 nan 0.000 0.450 80 Q N 1.276 121.136 119.800 0.099 0.000 2.296 80 Q HA 0.273 4.614 4.340 0.000 0.000 0.262 80 Q C -2.280 173.768 176.000 0.080 0.000 0.981 80 Q CA -1.820 54.033 55.803 0.083 0.000 0.905 80 Q CB 0.296 29.071 28.738 0.061 0.000 1.186 80 Q HN 0.198 nan 8.270 nan 0.000 0.399 81 P HA -0.034 nan 4.420 nan 0.000 0.266 81 P C 0.092 177.428 177.300 0.061 0.000 1.193 81 P CA 0.415 63.557 63.100 0.072 0.000 0.770 81 P CB 0.570 32.310 31.700 0.067 0.000 0.836 82 K N 1.241 121.678 120.400 0.061 0.000 2.402 82 K HA 0.278 4.598 4.320 0.000 0.000 0.204 82 K C 0.838 177.470 176.600 0.052 0.000 1.056 82 K CA 0.352 56.674 56.287 0.058 0.000 1.069 82 K CB 0.415 32.957 32.500 0.069 0.000 0.888 82 K HN 0.762 nan 8.250 nan 0.000 0.546 83 G N 2.045 110.876 108.800 0.051 0.000 2.130 83 G HA2 -0.182 3.779 3.960 0.000 0.000 0.216 83 G HA3 -0.182 3.779 3.960 0.000 0.000 0.216 83 G C -0.434 174.495 174.900 0.049 0.000 0.999 83 G CA -0.448 44.679 45.100 0.045 0.000 0.686 83 G HN 0.132 nan 8.290 nan 0.000 0.515 84 E N 0.064 120.299 120.200 0.059 0.000 2.481 84 E HA 0.260 4.610 4.350 0.000 0.000 0.263 84 E C 0.408 177.042 176.600 0.057 0.000 0.992 84 E CA 0.585 57.024 56.400 0.065 0.000 0.938 84 E CB 1.033 30.773 29.700 0.067 0.000 0.933 84 E HN 0.547 nan 8.360 nan 0.000 0.453 85 K N 0.587 121.020 120.400 0.054 0.000 2.578 85 K HA 0.456 4.776 4.320 0.000 0.000 0.250 85 K C -0.503 176.129 176.600 0.053 0.000 0.955 85 K CA 0.108 56.424 56.287 0.048 0.000 0.825 85 K CB 1.226 33.748 32.500 0.035 0.000 1.151 85 K HN 0.660 nan 8.250 nan 0.000 0.432 86 G N 2.671 111.512 108.800 0.069 0.000 2.733 86 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 86 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 86 G C -1.506 173.475 174.900 0.135 0.000 1.373 86 G CA -0.619 44.532 45.100 0.085 0.000 0.838 86 G HN 0.476 nan 8.290 nan 0.000 0.588 87 F N 1.612 121.556 119.950 -0.009 0.000 2.426 87 F HA 0.805 5.332 4.527 0.000 0.000 0.348 87 F C 0.578 176.388 175.800 0.017 0.000 1.124 87 F CA -0.882 57.117 58.000 -0.003 0.000 1.008 87 F CB 1.392 40.358 39.000 -0.056 0.000 1.139 87 F HN 0.628 nan 8.300 nan 0.000 0.452 88 R N 4.991 125.343 120.500 -0.248 0.000 2.854 88 R HA 0.620 4.960 4.340 0.000 0.000 0.271 88 R C -1.254 174.987 176.300 -0.098 0.000 0.996 88 R CA -0.839 55.207 56.100 -0.089 0.000 0.961 88 R CB 1.596 31.862 30.300 -0.056 0.000 1.182 88 R HN 0.561 nan 8.270 nan 0.000 0.479 89 I N 2.731 123.313 120.570 0.020 0.000 2.304 89 I HA 0.318 4.488 4.170 0.000 0.000 0.291 89 I C 0.118 176.243 176.117 0.013 0.000 1.018 89 I CA -0.779 60.559 61.300 0.063 0.000 1.260 89 I CB 1.033 39.105 38.000 0.119 0.000 1.390 89 I HN 0.380 nan 8.210 nan 0.000 0.475 90 V N 3.403 123.309 119.914 -0.013 0.000 3.229 90 V HA 0.939 5.060 4.120 0.000 0.000 0.310 90 V C 0.147 176.193 176.094 -0.080 0.000 1.206 90 V CA -0.704 61.538 62.300 -0.098 0.000 1.051 90 V CB 1.508 33.172 31.823 -0.264 0.000 1.183 90 V HN 0.709 nan 8.190 nan 0.000 0.466 91 A N 0.000 122.748 122.820 -0.121 0.000 2.254 91 A HA 0.000 4.320 4.320 0.000 0.000 0.244 91 A CA 0.000 51.983 52.037 -0.089 0.000 0.836 91 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 91 A HN 0.000 nan 8.150 nan 0.000 0.486