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 2ibz_1_G DATA FIRST_RESID 2 DATA SEQUENCE GPPSGKTYMG WWGHMGGPKQ KGITSYAVSP YAQKPLQGIF HNAVFNSFRR DATA SEQUENCE FKSQFLYVLI PAGIYWYWWK NGNEYNEFLY SKAGREELER VNV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.885 174.900 -0.026 0.000 0.946 2 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 3 P HA 0.494 nan 4.420 nan 0.000 0.271 3 P C -2.304 174.981 177.300 -0.024 0.000 1.216 3 P CA -0.694 62.393 63.100 -0.022 0.000 0.776 3 P CB 0.022 31.710 31.700 -0.020 0.000 0.881 4 P HA 0.121 nan 4.420 nan 0.000 0.264 4 P C -0.451 176.835 177.300 -0.024 0.000 1.193 4 P CA -0.012 63.074 63.100 -0.024 0.000 0.763 4 P CB 0.461 32.148 31.700 -0.021 0.000 0.810 5 S N 1.789 117.473 115.700 -0.027 0.000 2.475 5 S HA 0.628 5.098 4.470 0.000 0.000 0.298 5 S C 0.331 174.914 174.600 -0.027 0.000 1.119 5 S CA -0.609 57.576 58.200 -0.026 0.000 1.085 5 S CB 0.563 63.747 63.200 -0.027 0.000 1.028 5 S HN 0.553 nan 8.310 nan 0.000 0.489 6 G N 3.782 112.566 108.800 -0.025 0.000 2.441 6 G HA2 0.244 4.204 3.960 0.000 0.000 0.243 6 G HA3 0.244 4.204 3.960 0.000 0.000 0.243 6 G C -0.292 174.579 174.900 -0.047 0.000 1.281 6 G CA -0.431 44.650 45.100 -0.032 0.000 0.854 6 G HN 0.674 nan 8.290 nan 0.000 0.560 7 K N 0.978 121.336 120.400 -0.070 0.000 2.412 7 K HA 0.202 4.523 4.320 0.000 0.000 0.281 7 K C 0.957 177.453 176.600 -0.173 0.000 1.027 7 K CA 0.134 56.352 56.287 -0.115 0.000 0.989 7 K CB 0.927 33.344 32.500 -0.137 0.000 0.935 7 K HN 0.754 nan 8.250 nan 0.000 0.475 8 T N -1.392 113.046 114.554 -0.193 0.000 2.762 8 T HA 0.408 4.758 4.350 0.000 0.000 0.272 8 T C 0.486 174.958 174.700 -0.381 0.000 0.982 8 T CA -0.532 61.442 62.100 -0.209 0.000 1.013 8 T CB 0.335 69.180 68.868 -0.038 0.000 1.309 8 T HN 0.469 nan 8.240 nan 0.000 0.572 9 Y N -0.146 120.155 120.300 0.002 0.000 2.607 9 Y HA 0.549 5.099 4.550 0.000 0.000 0.266 9 Y C 0.537 176.425 175.900 -0.021 0.000 1.178 9 Y CA -0.639 57.456 58.100 -0.008 0.000 1.226 9 Y CB 0.477 38.929 38.460 -0.013 0.000 1.144 9 Y HN 0.419 nan 8.280 nan 0.000 0.528 10 M N -0.219 119.417 119.600 0.060 0.000 2.322 10 M HA 0.588 5.068 4.480 0.000 0.000 0.286 10 M C -0.334 175.970 176.300 0.006 0.000 1.111 10 M CA -0.435 54.870 55.300 0.009 0.000 0.941 10 M CB 1.427 34.025 32.600 -0.003 0.000 1.671 10 M HN 0.204 nan 8.290 nan 0.000 0.470 11 G N 3.358 112.129 108.800 -0.049 0.000 3.271 11 G HA2 0.481 4.441 3.960 0.000 0.000 0.174 11 G HA3 0.481 4.441 3.960 0.000 0.000 0.174 11 G C -1.541 173.293 174.900 -0.109 0.000 1.385 11 G CA -0.373 44.699 45.100 -0.047 0.000 0.979 11 G HN 0.729 nan 8.290 nan 0.000 0.610 12 W N -1.341 119.469 121.300 -0.817 0.000 3.018 12 W HA 0.392 5.053 4.660 0.000 0.000 0.352 12 W C -1.085 175.058 176.519 -0.627 0.000 1.230 12 W CA -1.417 55.526 57.345 -0.670 0.000 1.162 12 W CB 0.991 30.243 29.460 -0.347 0.000 1.483 12 W HN 0.426 nan 8.180 nan 0.000 0.584 13 W N 2.164 123.278 121.300 -0.310 0.000 2.534 13 W HA 0.277 4.937 4.660 0.000 0.000 0.340 13 W C 1.325 177.856 176.519 0.021 0.000 1.352 13 W CA 2.315 59.571 57.345 -0.149 0.000 1.305 13 W CB -0.519 28.881 29.460 -0.100 0.000 1.299 13 W HN 0.691 nan 8.180 nan 0.000 0.572 14 G N 1.935 110.872 108.800 0.228 0.000 2.254 14 G HA2 -0.326 3.634 3.960 0.000 0.000 0.225 14 G HA3 -0.326 3.634 3.960 0.000 0.000 0.225 14 G C -0.017 175.026 174.900 0.238 0.000 1.003 14 G CA 0.238 45.479 45.100 0.235 0.000 0.622 14 G HN 1.170 nan 8.290 nan 0.000 0.507 15 H N -3.311 115.815 119.070 0.095 0.000 3.083 15 H HA 0.666 5.222 4.556 0.000 0.000 0.217 15 H C 1.248 176.589 175.328 0.022 0.000 1.397 15 H CA -0.052 56.030 56.048 0.056 0.000 1.248 15 H CB -0.038 29.763 29.762 0.065 0.000 2.199 15 H HN 0.063 nan 8.280 nan 0.000 0.521 16 M N 1.305 120.817 119.600 -0.147 0.000 2.279 16 M HA 0.151 4.631 4.480 0.000 0.000 0.264 16 M C 1.915 178.159 176.300 -0.093 0.000 1.062 16 M CA 2.032 57.208 55.300 -0.206 0.000 1.099 16 M CB -0.337 32.123 32.600 -0.233 0.000 1.394 16 M HN 0.957 nan 8.290 nan 0.000 0.426 17 G N -1.550 107.239 108.800 -0.019 0.000 2.163 17 G HA2 -0.141 3.819 3.960 0.000 0.000 0.213 17 G HA3 -0.141 3.819 3.960 0.000 0.000 0.213 17 G C 0.476 175.385 174.900 0.014 0.000 0.991 17 G CA -0.060 45.047 45.100 0.013 0.000 0.653 17 G HN 0.870 nan 8.290 nan 0.000 0.518 18 G N 0.257 109.055 108.800 -0.003 0.000 2.588 18 G HA2 0.683 4.643 3.960 0.000 0.000 0.281 18 G HA3 0.683 4.643 3.960 0.000 0.000 0.281 18 G C -0.961 173.947 174.900 0.012 0.000 1.236 18 G CA -0.129 44.971 45.100 0.000 0.000 0.969 18 G HN 0.385 nan 8.290 nan 0.000 0.504 19 P HA 0.271 nan 4.420 nan 0.000 0.276 19 P C -0.729 176.580 177.300 0.014 0.000 1.252 19 P CA -0.522 62.587 63.100 0.014 0.000 0.802 19 P CB 1.065 32.772 31.700 0.012 0.000 1.035 20 K N 1.596 122.005 120.400 0.016 0.000 2.416 20 K HA 0.087 4.407 4.320 0.000 0.000 0.283 20 K C 0.410 177.018 176.600 0.012 0.000 1.037 20 K CA 0.202 56.499 56.287 0.016 0.000 0.995 20 K CB 0.240 32.749 32.500 0.016 0.000 0.938 20 K HN 0.426 nan 8.250 nan 0.000 0.475 21 Q N 2.483 122.290 119.800 0.012 0.000 2.241 21 Q HA 0.316 4.656 4.340 0.000 0.000 0.254 21 Q C -0.630 175.374 176.000 0.007 0.000 0.917 21 Q CA -0.334 55.474 55.803 0.009 0.000 0.919 21 Q CB 1.863 30.605 28.738 0.007 0.000 1.237 21 Q HN 0.369 nan 8.270 nan 0.000 0.434 22 K N -0.034 120.369 120.400 0.006 0.000 2.557 22 K HA 0.419 4.739 4.320 0.000 0.000 0.261 22 K C -0.153 176.450 176.600 0.005 0.000 0.932 22 K CA 0.246 56.535 56.287 0.005 0.000 0.829 22 K CB 1.398 33.902 32.500 0.006 0.000 1.358 22 K HN 0.696 nan 8.250 nan 0.000 0.430 23 G N 2.641 111.443 108.800 0.003 0.000 2.241 23 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 23 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 23 G C -0.067 174.838 174.900 0.008 0.000 0.998 23 G CA 0.247 45.351 45.100 0.007 0.000 0.621 23 G HN 0.474 nan 8.290 nan 0.000 0.519 24 I N 2.164 122.735 120.570 0.002 0.000 2.342 24 I HA 0.492 4.662 4.170 0.000 0.000 0.291 24 I C 0.036 176.141 176.117 -0.021 0.000 1.010 24 I CA -0.192 61.109 61.300 0.003 0.000 1.308 24 I CB 1.704 39.706 38.000 0.003 0.000 1.400 24 I HN -0.002 nan 8.210 nan 0.000 0.488 25 T N 4.419 118.959 114.554 -0.025 0.000 2.841 25 T HA 0.416 4.766 4.350 0.000 0.000 0.285 25 T C -0.238 174.372 174.700 -0.151 0.000 0.991 25 T CA -0.735 61.293 62.100 -0.120 0.000 0.966 25 T CB 1.448 70.242 68.868 -0.124 0.000 0.962 25 T HN 0.709 nan 8.240 nan 0.000 0.438 26 S N 2.561 118.115 115.700 -0.243 0.000 2.578 26 S HA 0.845 5.315 4.470 0.000 0.000 0.301 26 S C -1.450 172.963 174.600 -0.312 0.000 1.091 26 S CA -0.754 57.362 58.200 -0.140 0.000 1.032 26 S CB 1.023 64.195 63.200 -0.047 0.000 1.064 26 S HN 0.589 nan 8.310 nan 0.000 0.508 27 Y N -0.439 119.864 120.300 0.004 0.000 2.524 27 Y HA 0.800 5.351 4.550 0.000 0.000 0.347 27 Y C 0.198 176.100 175.900 0.004 0.000 1.005 27 Y CA -0.693 57.409 58.100 0.004 0.000 1.025 27 Y CB 2.295 40.758 38.460 0.005 0.000 1.275 27 Y HN 1.180 nan 8.280 nan 0.000 0.460 28 A N 0.926 123.842 122.820 0.161 0.000 2.609 28 A HA 0.896 5.216 4.320 0.000 0.000 0.291 28 A C -2.107 175.524 177.584 0.078 0.000 1.096 28 A CA -0.765 51.328 52.037 0.093 0.000 0.684 28 A CB 1.455 20.488 19.000 0.054 0.000 1.282 28 A HN 0.466 nan 8.150 nan 0.000 0.412 29 V N 0.665 120.613 119.914 0.057 0.000 2.709 29 V HA 0.558 4.678 4.120 0.000 0.000 0.308 29 V C 0.675 176.800 176.094 0.051 0.000 1.062 29 V CA -0.466 61.865 62.300 0.052 0.000 0.901 29 V CB 1.892 33.740 31.823 0.043 0.000 1.003 29 V HN 1.188 nan 8.190 nan 0.000 0.425 30 S N 5.250 120.990 115.700 0.067 0.000 2.558 30 S HA 0.075 4.545 4.470 0.000 0.000 0.293 30 S C -1.399 173.255 174.600 0.091 0.000 1.292 30 S CA -0.230 58.031 58.200 0.102 0.000 1.063 30 S CB 0.850 64.136 63.200 0.143 0.000 0.831 30 S HN 0.615 nan 8.310 nan 0.000 0.499 31 P HA -0.045 nan 4.420 nan 0.000 0.220 31 P C 0.447 177.716 177.300 -0.052 0.000 1.148 31 P CA 1.134 64.212 63.100 -0.037 0.000 0.803 31 P CB -0.017 31.611 31.700 -0.119 0.000 0.782 32 Y N -0.338 119.960 120.300 -0.004 0.000 2.242 32 Y HA -0.097 4.453 4.550 0.000 0.000 0.291 32 Y C 2.434 178.333 175.900 -0.002 0.000 1.137 32 Y CA 1.275 59.374 58.100 -0.003 0.000 1.181 32 Y CB -0.962 37.496 38.460 -0.003 0.000 0.989 32 Y HN -0.093 nan 8.280 nan 0.000 0.527 33 A N -0.496 122.419 122.820 0.158 0.000 2.238 33 A HA 0.019 4.340 4.320 0.000 0.000 0.208 33 A C 0.779 178.393 177.584 0.050 0.000 1.177 33 A CA 0.040 52.129 52.037 0.088 0.000 0.804 33 A CB -0.358 18.684 19.000 0.070 0.000 0.823 33 A HN 0.374 nan 8.150 nan 0.000 0.482 34 Q N -0.216 119.605 119.800 0.035 0.000 2.227 34 Q HA 0.309 4.649 4.340 0.000 0.000 0.245 34 Q C -0.426 175.577 176.000 0.004 0.000 0.926 34 Q CA -0.638 55.173 55.803 0.012 0.000 0.895 34 Q CB 1.108 29.846 28.738 -0.001 0.000 1.230 34 Q HN 0.273 nan 8.270 nan 0.000 0.450 35 K N 3.408 123.809 120.400 0.002 0.000 2.419 35 K HA 0.052 4.372 4.320 0.000 0.000 0.282 35 K C -2.030 174.566 176.600 -0.008 0.000 1.056 35 K CA -1.028 55.260 56.287 0.001 0.000 1.035 35 K CB 0.220 32.721 32.500 0.002 0.000 0.921 35 K HN 0.328 nan 8.250 nan 0.000 0.472 36 P HA -0.123 nan 4.420 nan 0.000 0.263 36 P C -0.471 176.821 177.300 -0.015 0.000 1.175 36 P CA 0.191 63.280 63.100 -0.017 0.000 0.761 36 P CB 0.357 32.052 31.700 -0.009 0.000 0.794 37 L N 2.910 124.117 121.223 -0.026 0.000 2.919 37 L HA -0.166 4.174 4.340 0.000 0.000 0.289 37 L C 1.580 178.445 176.870 -0.008 0.000 1.050 37 L CA 0.806 55.630 54.840 -0.027 0.000 1.071 37 L CB -1.230 40.805 42.059 -0.040 0.000 1.499 37 L HN 0.662 nan 8.230 nan 0.000 0.443 38 Q N 0.685 120.487 119.800 0.004 0.000 1.559 38 Q HA 0.045 4.385 4.340 0.000 0.000 0.164 38 Q C 1.254 177.294 176.000 0.068 0.000 0.668 38 Q CA 0.363 56.193 55.803 0.045 0.000 0.705 38 Q CB -0.352 28.416 28.738 0.049 0.000 1.180 38 Q HN 0.441 nan 8.270 nan 0.000 0.369 39 G N 1.537 110.357 108.800 0.034 0.000 2.848 39 G HA2 0.129 4.089 3.960 0.000 0.000 0.208 39 G HA3 0.129 4.089 3.960 0.000 0.000 0.208 39 G C 0.733 175.661 174.900 0.046 0.000 1.152 39 G CA 0.079 45.209 45.100 0.049 0.000 0.789 39 G HN 0.347 nan 8.290 nan 0.000 0.531 40 I N 0.848 121.394 120.570 -0.039 0.000 2.546 40 I HA 0.336 4.506 4.170 0.000 0.000 0.275 40 I C -0.606 175.331 176.117 -0.299 0.000 1.032 40 I CA 0.394 61.599 61.300 -0.159 0.000 2.040 40 I CB -0.828 37.021 38.000 -0.252 0.000 1.464 40 I HN -0.037 nan 8.210 nan 0.000 0.865 41 F N -0.076 119.932 119.950 0.096 0.000 2.746 41 F HA 0.137 4.664 4.527 0.000 0.000 0.311 41 F C 0.896 176.838 175.800 0.236 0.000 1.135 41 F CA -0.817 57.265 58.000 0.137 0.000 0.954 41 F CB 0.937 40.003 39.000 0.109 0.000 1.276 41 F HN 0.204 nan 8.300 nan 0.000 0.440 42 H N 0.699 119.991 119.070 0.370 0.000 4.829 42 H HA -0.279 4.277 4.556 0.000 0.000 0.080 42 H C 0.518 176.036 175.328 0.315 0.000 0.582 42 H CA 2.510 58.700 56.048 0.237 0.000 1.075 42 H CB -0.796 29.055 29.762 0.150 0.000 0.466 42 H HN 0.663 nan 8.280 nan 0.000 0.746 43 N N -0.411 118.581 118.700 0.487 0.000 2.460 43 N HA 0.428 5.169 4.740 0.000 0.000 0.193 43 N C -0.206 175.454 175.510 0.250 0.000 1.080 43 N CA 0.660 53.969 53.050 0.432 0.000 0.869 43 N CB 1.138 39.777 38.487 0.253 0.000 1.201 43 N HN 0.402 nan 8.380 nan 0.000 0.457 44 A N 0.380 123.300 122.820 0.165 0.000 3.064 44 A HA 0.593 4.913 4.320 0.000 0.000 0.339 44 A C 0.045 177.661 177.584 0.053 0.000 1.078 44 A CA -0.345 51.690 52.037 -0.004 0.000 0.869 44 A CB 0.214 19.183 19.000 -0.051 0.000 1.067 44 A HN 0.090 nan 8.150 nan 0.000 0.480 45 V N 1.001 120.991 119.914 0.127 0.000 3.474 45 V HA 0.105 4.225 4.120 0.000 0.000 0.195 45 V C 1.423 177.659 176.094 0.236 0.000 1.431 45 V CA 1.279 63.747 62.300 0.279 0.000 1.268 45 V CB -0.685 31.438 31.823 0.500 0.000 1.195 45 V HN 0.766 nan 8.190 nan 0.000 0.542 46 F N 1.702 121.723 119.950 0.119 0.000 2.259 46 F HA 0.108 4.635 4.527 0.000 0.000 0.298 46 F C 1.866 177.722 175.800 0.093 0.000 1.088 46 F CA 1.988 60.037 58.000 0.080 0.000 1.358 46 F CB -1.088 37.933 39.000 0.034 0.000 1.040 46 F HN 0.381 nan 8.300 nan 0.000 0.505 47 N N 0.590 118.780 118.700 -0.851 0.000 2.244 47 N HA -0.138 4.602 4.740 0.000 0.000 0.183 47 N C 1.226 176.624 175.510 -0.186 0.000 1.016 47 N CA 0.774 53.468 53.050 -0.592 0.000 0.866 47 N CB -0.066 38.013 38.487 -0.680 0.000 0.980 47 N HN 0.327 nan 8.380 nan 0.000 0.430 48 S N -1.460 114.188 115.700 -0.085 0.000 2.633 48 S HA 0.108 4.579 4.470 0.000 0.000 0.257 48 S C 0.123 174.834 174.600 0.186 0.000 1.265 48 S CA 0.081 58.290 58.200 0.014 0.000 0.980 48 S CB -0.289 62.921 63.200 0.017 0.000 1.017 48 S HN 0.394 nan 8.310 nan 0.000 0.577 49 F N -1.201 118.749 119.950 -0.001 0.000 2.935 49 F HA -0.198 4.329 4.527 0.000 0.000 0.317 49 F C 1.487 177.319 175.800 0.052 0.000 0.699 49 F CA 0.937 58.950 58.000 0.021 0.000 1.127 49 F CB -0.972 38.025 39.000 -0.006 0.000 1.491 49 F HN 0.534 nan 8.300 nan 0.000 0.337 50 R N 1.096 121.694 120.500 0.162 0.000 2.127 50 R HA 0.116 4.456 4.340 0.000 0.000 0.217 50 R C 1.598 177.977 176.300 0.131 0.000 1.074 50 R CA 1.226 57.402 56.100 0.126 0.000 0.991 50 R CB -0.141 30.197 30.300 0.064 0.000 0.895 50 R HN 0.077 nan 8.270 nan 0.000 0.450 51 R N -0.459 120.109 120.500 0.113 0.000 3.298 51 R HA 0.151 4.491 4.340 0.000 0.000 0.249 51 R C -0.494 175.908 176.300 0.169 0.000 1.563 51 R CA 0.252 56.412 56.100 0.100 0.000 1.378 51 R CB -0.884 29.445 30.300 0.047 0.000 1.250 51 R HN 0.308 nan 8.270 nan 0.000 0.580 52 F N -2.289 117.718 119.950 0.095 0.000 3.043 52 F HA 0.225 4.752 4.527 0.000 0.000 0.400 52 F C 1.321 177.241 175.800 0.200 0.000 1.022 52 F CA -0.313 57.772 58.000 0.142 0.000 1.005 52 F CB 0.438 39.497 39.000 0.099 0.000 1.338 52 F HN 0.042 nan 8.300 nan 0.000 0.543 53 K N -0.449 120.141 120.400 0.316 0.000 2.314 53 K HA 0.096 4.417 4.320 0.000 0.000 0.198 53 K C 1.301 178.126 176.600 0.374 0.000 1.045 53 K CA 1.342 57.761 56.287 0.220 0.000 0.988 53 K CB 0.220 32.792 32.500 0.119 0.000 0.783 53 K HN 0.117 nan 8.250 nan 0.000 0.484 54 S N 0.318 116.190 115.700 0.286 0.000 2.492 54 S HA 0.062 4.532 4.470 0.000 0.000 0.218 54 S C 1.339 176.112 174.600 0.289 0.000 1.016 54 S CA 0.124 58.472 58.200 0.247 0.000 0.916 54 S CB 0.347 63.648 63.200 0.169 0.000 0.791 54 S HN 0.269 nan 8.310 nan 0.000 0.513 55 Q N 0.597 120.540 119.800 0.239 0.000 2.396 55 Q HA 0.216 4.556 4.340 0.000 0.000 0.220 55 Q C 1.808 177.881 176.000 0.122 0.000 0.900 55 Q CA 0.302 56.214 55.803 0.181 0.000 0.925 55 Q CB -0.518 28.120 28.738 -0.167 0.000 1.065 55 Q HN 0.752 nan 8.270 nan 0.000 0.535 56 F N 0.209 120.150 119.950 -0.016 0.000 2.184 56 F HA -0.195 4.332 4.527 0.000 0.000 0.301 56 F C 1.649 177.473 175.800 0.040 0.000 1.076 56 F CA 0.954 59.011 58.000 0.094 0.000 1.295 56 F CB -0.588 38.576 39.000 0.273 0.000 1.026 56 F HN -0.073 nan 8.300 nan 0.000 0.494 57 L N -0.711 120.001 121.223 -0.851 0.000 2.093 57 L HA -0.178 4.162 4.340 0.000 0.000 0.208 57 L C 2.441 179.036 176.870 -0.459 0.000 1.085 57 L CA 1.304 55.644 54.840 -0.832 0.000 0.755 57 L CB -0.939 40.587 42.059 -0.888 0.000 0.904 57 L HN 0.176 nan 8.230 nan 0.000 0.435 58 Y N -0.985 119.210 120.300 -0.174 0.000 2.333 58 Y HA -0.184 4.366 4.550 0.000 0.000 0.290 58 Y C 2.381 178.245 175.900 -0.060 0.000 1.144 58 Y CA 0.782 58.824 58.100 -0.097 0.000 1.228 58 Y CB -0.392 38.014 38.460 -0.089 0.000 0.985 58 Y HN -0.079 nan 8.280 nan 0.000 0.542 59 V N -0.956 119.004 119.914 0.076 0.000 2.374 59 V HA -0.176 3.944 4.120 0.000 0.000 0.241 59 V C 2.210 178.357 176.094 0.087 0.000 1.034 59 V CA 0.732 63.083 62.300 0.086 0.000 1.037 59 V CB -0.539 31.348 31.823 0.107 0.000 0.682 59 V HN 0.266 nan 8.190 nan 0.000 0.463 60 L N -0.024 121.233 121.223 0.058 0.000 2.012 60 L HA -0.168 4.172 4.340 0.000 0.000 0.210 60 L C 2.385 179.295 176.870 0.066 0.000 1.073 60 L CA 2.242 57.123 54.840 0.069 0.000 0.748 60 L CB -0.775 41.312 42.059 0.047 0.000 0.891 60 L HN 0.302 nan 8.230 nan 0.000 0.431 61 I N 0.019 120.591 120.570 0.003 0.000 2.179 61 I HA -0.244 3.926 4.170 0.000 0.000 0.242 61 I C -0.242 175.951 176.117 0.127 0.000 1.088 61 I CA 1.384 62.709 61.300 0.040 0.000 1.357 61 I CB -1.652 36.328 38.000 -0.033 0.000 1.051 61 I HN 0.213 nan 8.210 nan 0.000 0.409 62 P HA -0.100 nan 4.420 nan 0.000 0.217 62 P C 1.499 178.998 177.300 0.333 0.000 1.151 62 P CA 1.549 64.793 63.100 0.241 0.000 0.828 62 P CB 0.018 31.827 31.700 0.181 0.000 0.788 63 A N -0.018 122.947 122.820 0.242 0.000 1.877 63 A HA -0.078 4.242 4.320 0.000 0.000 0.216 63 A C 2.485 180.281 177.584 0.353 0.000 1.186 63 A CA 2.096 54.292 52.037 0.265 0.000 0.620 63 A CB -1.910 17.194 19.000 0.173 0.000 0.822 63 A HN 0.252 nan 8.150 nan 0.000 0.443 64 G N 0.182 109.163 108.800 0.301 0.000 2.459 64 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 64 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 64 G C 1.539 176.733 174.900 0.490 0.000 1.183 64 G CA 1.211 46.541 45.100 0.383 0.000 0.776 64 G HN 0.477 nan 8.290 nan 0.000 0.552 65 I N -0.734 120.051 120.570 0.358 0.000 2.151 65 I HA -0.259 3.911 4.170 0.000 0.000 0.243 65 I C 2.529 178.822 176.117 0.294 0.000 1.080 65 I CA 1.351 62.804 61.300 0.254 0.000 1.339 65 I CB -0.314 37.759 38.000 0.122 0.000 1.039 65 I HN 0.147 nan 8.210 nan 0.000 0.409 66 Y N -1.055 119.478 120.300 0.388 0.000 2.314 66 Y HA -0.248 4.302 4.550 0.000 0.000 0.293 66 Y C 2.282 178.458 175.900 0.460 0.000 1.129 66 Y CA 1.546 59.911 58.100 0.441 0.000 1.201 66 Y CB -0.418 38.236 38.460 0.324 0.000 0.999 66 Y HN 0.241 nan 8.280 nan 0.000 0.541 67 W N -0.852 120.680 121.300 0.388 0.000 2.381 67 W HA -0.234 4.426 4.660 0.000 0.000 0.301 67 W C 1.789 178.482 176.519 0.290 0.000 1.205 67 W CA 1.522 59.047 57.345 0.301 0.000 1.285 67 W CB -0.863 28.693 29.460 0.160 0.000 1.133 67 W HN 0.083 nan 8.180 nan 0.000 0.521 68 Y N -0.862 119.599 120.300 0.269 0.000 2.145 68 Y HA -0.256 4.294 4.550 0.000 0.000 0.286 68 Y C 2.292 178.222 175.900 0.050 0.000 1.145 68 Y CA 2.309 60.442 58.100 0.054 0.000 1.148 68 Y CB -1.441 37.107 38.460 0.148 0.000 0.981 68 Y HN 0.048 nan 8.280 nan 0.000 0.507 69 W N 0.017 121.394 121.300 0.128 0.000 2.342 69 W HA -0.273 4.387 4.660 0.001 0.000 0.297 69 W C 2.392 178.941 176.519 0.049 0.000 1.213 69 W CA 1.374 58.738 57.345 0.032 0.000 1.251 69 W CB -1.072 28.358 29.460 -0.049 0.000 1.136 69 W HN 0.380 nan 8.180 nan 0.000 0.526 70 W N 1.583 122.846 121.300 -0.062 0.000 2.379 70 W HA -0.183 4.477 4.660 -0.000 0.000 0.307 70 W C 1.965 178.339 176.519 -0.240 0.000 1.200 70 W CA 1.429 58.643 57.345 -0.218 0.000 1.297 70 W CB -0.465 28.898 29.460 -0.161 0.000 1.140 70 W HN -0.282 nan 8.180 nan 0.000 0.507 71 K N 0.650 120.696 120.400 -0.589 0.000 2.063 71 K HA -0.241 4.079 4.320 0.000 0.000 0.208 71 K C 1.814 178.153 176.600 -0.435 0.000 1.048 71 K CA 1.428 57.303 56.287 -0.687 0.000 0.928 71 K CB -0.968 31.013 32.500 -0.865 0.000 0.713 71 K HN 0.289 nan 8.250 nan 0.000 0.442 72 N N 0.504 119.062 118.700 -0.237 0.000 2.058 72 N HA -0.141 4.599 4.740 0.000 0.000 0.191 72 N C 1.914 177.358 175.510 -0.109 0.000 1.037 72 N CA 1.715 54.704 53.050 -0.102 0.000 0.848 72 N CB -0.230 38.273 38.487 0.026 0.000 1.021 72 N HN 0.231 nan 8.380 nan 0.000 0.422 73 G N 0.332 109.037 108.800 -0.158 0.000 2.432 73 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 73 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 73 G C 1.601 176.371 174.900 -0.217 0.000 1.135 73 G CA 0.734 45.761 45.100 -0.122 0.000 0.767 73 G HN 0.393 nan 8.290 nan 0.000 0.550 74 N N 0.610 119.004 118.700 -0.510 0.000 2.080 74 N HA -0.057 4.683 4.740 0.000 0.000 0.189 74 N C 2.160 177.541 175.510 -0.215 0.000 1.036 74 N CA 1.401 54.144 53.050 -0.512 0.000 0.846 74 N CB -0.198 37.799 38.487 -0.818 0.000 1.015 74 N HN 0.441 nan 8.380 nan 0.000 0.423 75 E N -1.283 118.817 120.200 -0.166 0.000 2.204 75 E HA -0.218 4.132 4.350 0.000 0.000 0.195 75 E C 1.259 177.912 176.600 0.089 0.000 0.990 75 E CA 0.710 57.086 56.400 -0.040 0.000 0.821 75 E CB -0.162 29.507 29.700 -0.051 0.000 0.750 75 E HN 0.489 nan 8.360 nan 0.000 0.477 76 Y N 1.936 122.214 120.300 -0.037 0.000 2.263 76 Y HA -0.121 4.429 4.550 0.000 0.000 0.292 76 Y C 1.948 177.926 175.900 0.130 0.000 1.130 76 Y CA 1.175 59.308 58.100 0.054 0.000 1.179 76 Y CB -0.200 38.270 38.460 0.017 0.000 0.998 76 Y HN -0.023 nan 8.280 nan 0.000 0.532 77 N N 0.491 119.188 118.700 -0.005 0.000 2.188 77 N HA -0.214 4.526 4.740 0.000 0.000 0.184 77 N C 1.876 177.430 175.510 0.073 0.000 1.018 77 N CA 1.382 54.426 53.050 -0.010 0.000 0.858 77 N CB -0.186 38.300 38.487 -0.003 0.000 0.989 77 N HN 0.599 nan 8.380 nan 0.000 0.426 78 E N -0.433 119.796 120.200 0.048 0.000 2.051 78 E HA -0.192 4.158 4.350 0.000 0.000 0.192 78 E C 1.878 178.528 176.600 0.084 0.000 0.991 78 E CA 0.913 57.352 56.400 0.065 0.000 0.799 78 E CB -0.217 29.508 29.700 0.041 0.000 0.748 78 E HN 0.359 nan 8.360 nan 0.000 0.449 79 F N 1.249 121.165 119.950 -0.057 0.000 2.102 79 F HA -0.175 4.352 4.527 0.000 0.000 0.298 79 F C 1.850 177.561 175.800 -0.148 0.000 1.105 79 F CA 1.353 59.307 58.000 -0.076 0.000 1.239 79 F CB -0.333 38.639 39.000 -0.047 0.000 0.991 79 F HN -0.016 nan 8.300 nan 0.000 0.474 80 L N -0.977 120.008 121.223 -0.398 0.000 2.129 80 L HA -0.265 4.075 4.340 0.000 0.000 0.212 80 L C 1.642 178.093 176.870 -0.699 0.000 1.087 80 L CA 1.396 55.846 54.840 -0.650 0.000 0.757 80 L CB -0.785 40.916 42.059 -0.597 0.000 0.896 80 L HN 0.219 nan 8.230 nan 0.000 0.434 81 Y N -0.815 119.328 120.300 -0.262 0.000 2.468 81 Y HA 0.092 4.642 4.550 0.000 0.000 0.268 81 Y C 1.537 177.338 175.900 -0.166 0.000 1.177 81 Y CA -0.464 57.525 58.100 -0.184 0.000 1.265 81 Y CB 0.062 38.447 38.460 -0.125 0.000 1.103 81 Y HN 0.108 nan 8.280 nan 0.000 0.522 82 S N -1.335 114.272 115.700 -0.155 0.000 2.730 82 S HA 0.281 4.751 4.470 0.000 0.000 0.284 82 S C 1.147 175.637 174.600 -0.183 0.000 1.153 82 S CA -0.879 57.248 58.200 -0.121 0.000 0.995 82 S CB 1.799 64.945 63.200 -0.091 0.000 1.058 82 S HN 0.186 nan 8.310 nan 0.000 0.552 83 K N 0.468 120.798 120.400 -0.116 0.000 2.009 83 K HA -0.098 4.222 4.320 0.000 0.000 0.210 83 K C 2.424 178.934 176.600 -0.151 0.000 1.049 83 K CA 1.402 57.623 56.287 -0.110 0.000 0.929 83 K CB -0.882 31.583 32.500 -0.058 0.000 0.714 83 K HN 0.755 nan 8.250 nan 0.000 0.440 84 A N 0.690 123.433 122.820 -0.129 0.000 2.032 84 A HA -0.144 4.176 4.320 0.000 0.000 0.221 84 A C 2.024 179.436 177.584 -0.286 0.000 1.165 84 A CA 2.065 54.043 52.037 -0.099 0.000 0.645 84 A CB -0.646 18.391 19.000 0.062 0.000 0.807 84 A HN 0.481 nan 8.150 nan 0.000 0.453 85 G N -0.876 107.522 108.800 -0.670 0.000 3.277 85 G HA2 0.182 4.142 3.960 0.000 0.000 0.243 85 G HA3 0.182 4.142 3.960 0.000 0.000 0.243 85 G C 1.229 175.789 174.900 -0.566 0.000 1.107 85 G CA 0.408 44.892 45.100 -1.027 0.000 0.771 85 G HN 0.717 nan 8.290 nan 0.000 0.544 86 R N 0.378 120.655 120.500 -0.372 0.000 2.193 86 R HA 0.062 4.402 4.340 0.000 0.000 0.229 86 R C 1.758 177.938 176.300 -0.201 0.000 1.110 86 R CA 1.446 57.380 56.100 -0.278 0.000 0.988 86 R CB -0.225 29.960 30.300 -0.192 0.000 0.871 86 R HN 0.398 nan 8.270 nan 0.000 0.458 87 E N 1.211 121.315 120.200 -0.160 0.000 2.046 87 E HA -0.224 4.126 4.350 0.000 0.000 0.190 87 E C 1.889 178.443 176.600 -0.077 0.000 0.982 87 E CA 1.225 57.572 56.400 -0.089 0.000 0.800 87 E CB 0.099 29.771 29.700 -0.046 0.000 0.756 87 E HN 0.497 nan 8.360 nan 0.000 0.449 88 E N 0.472 120.626 120.200 -0.077 0.000 2.153 88 E HA -0.180 4.170 4.350 0.000 0.000 0.194 88 E C 2.115 178.664 176.600 -0.086 0.000 0.988 88 E CA 0.645 57.035 56.400 -0.016 0.000 0.811 88 E CB -0.154 29.615 29.700 0.115 0.000 0.746 88 E HN 0.245 nan 8.360 nan 0.000 0.466 89 L N 1.246 122.342 121.223 -0.212 0.000 2.012 89 L HA -0.203 4.137 4.340 0.000 0.000 0.210 89 L C 1.833 178.606 176.870 -0.160 0.000 1.073 89 L CA 2.119 56.797 54.840 -0.271 0.000 0.748 89 L CB -0.775 41.023 42.059 -0.434 0.000 0.891 89 L HN 0.307 nan 8.230 nan 0.000 0.431 90 E N -0.637 119.487 120.200 -0.126 0.000 2.153 90 E HA -0.267 4.083 4.350 0.000 0.000 0.194 90 E C 2.191 178.765 176.600 -0.042 0.000 0.988 90 E CA 1.022 57.377 56.400 -0.076 0.000 0.811 90 E CB 0.008 29.670 29.700 -0.063 0.000 0.746 90 E HN 0.459 nan 8.360 nan 0.000 0.466 91 R N 0.769 121.250 120.500 -0.032 0.000 2.055 91 R HA -0.110 4.230 4.340 0.000 0.000 0.228 91 R C 2.509 178.816 176.300 0.011 0.000 1.143 91 R CA 1.583 57.681 56.100 -0.003 0.000 0.945 91 R CB -0.119 30.189 30.300 0.013 0.000 0.841 91 R HN 0.177 nan 8.270 nan 0.000 0.429 92 V N -0.164 119.760 119.914 0.018 0.000 2.871 92 V HA -0.062 4.058 4.120 0.000 0.000 0.256 92 V C 1.654 177.765 176.094 0.028 0.000 1.082 92 V CA 1.384 63.710 62.300 0.044 0.000 1.105 92 V CB -0.819 31.062 31.823 0.096 0.000 0.713 92 V HN 0.270 nan 8.190 nan 0.000 0.473 93 N N 1.567 120.264 118.700 -0.006 0.000 2.009 93 N HA -0.098 4.642 4.740 0.000 0.000 0.186 93 N C 0.738 176.259 175.510 0.017 0.000 1.105 93 N CA 1.799 54.849 53.050 -0.000 0.000 0.907 93 N CB -0.799 37.672 38.487 -0.027 0.000 1.046 93 N HN 0.369 nan 8.380 nan 0.000 0.433 94 V N 0.000 119.920 119.914 0.011 0.000 2.409 94 V HA 0.000 4.120 4.120 0.000 0.000 0.244 94 V CA 0.000 62.309 62.300 0.016 0.000 1.235 94 V CB 0.000 31.829 31.823 0.010 0.000 1.184 94 V HN 0.000 nan 8.190 nan 0.000 0.556