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 2hgu_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MKEGIHPKLV PARIICGCGN VIETYSTKPE IYVEVCSKCH PFYTGQQRFV DATA SEQUENCE DTEGRVERFQ RRYGDSYRKG R 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 0.000 176.328 176.300 0.047 0.000 0.000 1 M CA 0.000 55.320 55.300 0.034 0.000 0.000 1 M CB 0.000 32.615 32.600 0.025 0.000 0.000 2 K N 1.819 122.257 120.400 0.064 0.000 2.734 2 K HA 0.212 4.532 4.320 -0.000 0.000 0.200 2 K C -0.112 176.572 176.600 0.140 0.000 1.120 2 K CA 0.008 56.352 56.287 0.095 0.000 1.067 2 K CB 0.780 33.326 32.500 0.077 0.000 0.771 2 K HN 0.601 nan 8.250 nan 0.000 0.481 3 E N -0.935 119.333 120.200 0.113 0.000 2.622 3 E HA 0.006 4.356 4.350 -0.000 0.000 0.257 3 E C -0.294 176.339 176.600 0.054 0.000 1.058 3 E CA -0.000 56.447 56.400 0.079 0.000 0.976 3 E CB -0.675 29.109 29.700 0.139 0.000 1.096 3 E HN 0.122 nan 8.360 nan 0.000 0.414 4 G N 1.562 110.407 108.800 0.076 0.000 2.679 4 G HA2 0.222 4.182 3.960 -0.000 0.000 0.185 4 G HA3 0.222 4.182 3.960 -0.000 0.000 0.185 4 G C 1.108 176.035 174.900 0.045 0.000 1.656 4 G CA 1.193 46.341 45.100 0.079 0.000 0.892 4 G HN 0.251 nan 8.290 nan 0.000 0.389 5 I N -3.921 116.690 120.570 0.067 0.000 3.620 5 I HA 0.359 4.529 4.170 -0.000 0.000 0.255 5 I C 1.250 177.445 176.117 0.129 0.000 1.124 5 I CA 0.442 61.743 61.300 0.001 0.000 1.526 5 I CB 0.707 38.720 38.000 0.021 0.000 1.681 5 I HN 0.432 nan 8.210 nan 0.000 0.420 6 H N -1.453 117.565 119.070 -0.087 0.000 4.600 6 H HA -0.074 4.482 4.556 -0.000 0.000 0.098 6 H C -2.052 173.252 175.328 -0.041 0.000 0.626 6 H CA 0.738 56.743 56.048 -0.071 0.000 0.928 6 H CB -1.895 27.803 29.762 -0.106 0.000 0.405 6 H HN 0.228 nan 8.280 nan 0.000 0.804 7 P HA 0.319 nan 4.420 nan 0.000 0.218 7 P C -0.126 177.214 177.300 0.066 0.000 1.826 7 P CA 0.698 63.830 63.100 0.053 0.000 0.946 7 P CB 0.464 32.152 31.700 -0.020 0.000 1.728 8 K N -0.917 119.520 120.400 0.061 0.000 9.953 8 K HA -0.031 4.289 4.320 -0.000 0.000 1.102 8 K C -1.327 175.301 176.600 0.046 0.000 1.440 8 K CA -0.635 55.683 56.287 0.052 0.000 0.822 8 K CB -1.058 31.478 32.500 0.060 0.000 1.473 8 K HN 0.063 nan 8.250 nan 0.000 0.467 9 L N 1.925 123.170 121.223 0.037 0.000 2.325 9 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 9 L C -0.118 176.766 176.870 0.023 0.000 1.004 9 L CA -0.765 54.095 54.840 0.034 0.000 0.823 9 L CB 1.780 43.855 42.059 0.027 0.000 1.236 9 L HN 0.307 nan 8.230 nan 0.000 0.415 10 V N 4.103 124.034 119.914 0.029 0.000 2.656 10 V HA 0.214 4.334 4.120 -0.000 0.000 0.312 10 V C -2.085 173.987 176.094 -0.036 0.000 1.181 10 V CA -0.329 61.953 62.300 -0.029 0.000 1.250 10 V CB 0.999 32.838 31.823 0.026 0.000 1.468 10 V HN 0.651 nan 8.190 nan 0.000 0.651 11 P HA 0.620 nan 4.420 nan 0.000 0.263 11 P C -0.165 177.512 177.300 0.628 0.000 1.821 11 P CA 0.266 63.635 63.100 0.448 0.000 1.186 11 P CB 1.476 33.306 31.700 0.217 0.000 1.623 12 A N -0.960 122.091 122.820 0.385 0.000 2.809 12 A HA 0.513 4.833 4.320 -0.000 0.000 0.310 12 A C -0.228 177.485 177.584 0.214 0.000 1.138 12 A CA -0.671 51.563 52.037 0.329 0.000 0.610 12 A CB 0.322 19.413 19.000 0.153 0.000 1.432 12 A HN 0.067 nan 8.150 nan 0.000 0.597 13 R N -1.042 119.534 120.500 0.126 0.000 2.819 13 R HA -0.132 4.208 4.340 -0.000 0.000 0.691 13 R C -0.478 175.859 176.300 0.061 0.000 0.745 13 R CA 1.666 57.811 56.100 0.074 0.000 2.050 13 R CB -0.279 30.048 30.300 0.045 0.000 0.641 13 R HN 1.952 nan 8.270 nan 0.000 0.654 14 I N 0.155 120.748 120.570 0.039 0.000 4.050 14 I HA -0.114 4.056 4.170 -0.000 0.000 0.312 14 I C -1.733 174.399 176.117 0.025 0.000 2.721 14 I CA -0.367 60.950 61.300 0.029 0.000 1.180 14 I CB 0.023 38.042 38.000 0.032 0.000 2.920 14 I HN 0.526 nan 8.210 nan 0.000 0.659 15 I N 7.537 128.117 120.570 0.017 0.000 2.441 15 I HA 0.566 4.736 4.170 -0.000 0.000 0.295 15 I C -0.083 176.041 176.117 0.011 0.000 0.994 15 I CA 0.055 61.363 61.300 0.014 0.000 1.144 15 I CB 1.305 39.310 38.000 0.009 0.000 1.314 15 I HN 0.599 nan 8.210 nan 0.000 0.445 16 C N 3.981 123.288 119.300 0.013 0.000 2.563 16 C HA 0.968 5.428 4.460 -0.000 0.000 0.314 16 C C 0.557 175.552 174.990 0.008 0.000 1.199 16 C CA -0.744 58.281 59.018 0.011 0.000 1.564 16 C CB 0.378 28.130 27.740 0.018 0.000 2.173 16 C HN 0.882 nan 8.230 nan 0.000 0.485 17 G N -0.377 108.423 108.800 -0.000 0.000 2.990 17 G HA2 0.822 4.782 3.960 -0.000 0.000 0.208 17 G HA3 0.822 4.782 3.960 -0.000 0.000 0.208 17 G C -0.786 174.113 174.900 -0.002 0.000 1.334 17 G CA -0.229 44.865 45.100 -0.010 0.000 1.024 17 G HN 2.069 nan 8.290 nan 0.000 0.574 18 C N -2.263 117.018 119.300 -0.032 0.000 2.801 18 C HA 0.644 5.104 4.460 -0.000 0.000 0.352 18 C C 0.159 175.088 174.990 -0.102 0.000 1.122 18 C CA 0.546 59.557 59.018 -0.011 0.000 1.062 18 C CB 0.682 28.465 27.740 0.072 0.000 1.367 18 C HN 2.098 nan 8.230 nan 0.000 0.544 19 G N 2.375 111.142 108.800 -0.055 0.000 2.694 19 G HA2 0.709 4.669 3.960 -0.000 0.000 0.246 19 G HA3 0.709 4.669 3.960 -0.000 0.000 0.246 19 G C -1.587 173.388 174.900 0.126 0.000 1.205 19 G CA -0.102 44.916 45.100 -0.136 0.000 0.891 19 G HN 1.121 nan 8.290 nan 0.000 0.515 20 N N 0.834 119.594 118.700 0.099 0.000 2.751 20 N HA 0.308 5.048 4.740 -0.000 0.000 0.234 20 N C 0.937 176.456 175.510 0.016 0.000 1.403 20 N CA -0.087 53.013 53.050 0.084 0.000 0.747 20 N CB 1.780 40.343 38.487 0.127 0.000 1.326 20 N HN 0.380 nan 8.380 nan 0.000 0.532 21 V N 1.344 121.242 119.914 -0.027 0.000 2.386 21 V HA -0.426 3.694 4.120 -0.000 0.000 0.193 21 V C 1.641 177.618 176.094 -0.196 0.000 0.856 21 V CA 2.577 64.811 62.300 -0.110 0.000 1.028 21 V CB -1.102 30.666 31.823 -0.090 0.000 0.767 21 V HN 0.806 nan 8.190 nan 0.000 0.549 22 I N -2.486 117.879 120.570 -0.343 0.000 5.548 22 I HA -0.325 3.845 4.170 -0.000 0.000 0.177 22 I C 1.119 176.909 176.117 -0.545 0.000 1.814 22 I CA 1.354 62.410 61.300 -0.406 0.000 2.031 22 I CB -2.401 35.510 38.000 -0.149 0.000 3.357 22 I HN 0.714 nan 8.210 nan 0.000 0.170 23 E N 1.829 121.650 120.200 -0.632 0.000 1.891 23 E HA -0.233 4.117 4.350 -0.000 0.000 0.221 23 E C 1.383 177.788 176.600 -0.324 0.000 0.927 23 E CA 2.148 58.303 56.400 -0.407 0.000 0.909 23 E CB -0.492 29.023 29.700 -0.308 0.000 0.807 23 E HN 0.707 nan 8.360 nan 0.000 0.591 24 T N -0.958 113.469 114.554 -0.212 0.000 3.500 24 T HA 0.109 4.459 4.350 -0.000 0.000 0.244 24 T C 0.449 175.460 174.700 0.518 0.000 0.962 24 T CA 0.101 62.289 62.100 0.147 0.000 0.932 24 T CB -0.803 68.200 68.868 0.225 0.000 1.096 24 T HN 0.344 nan 8.240 nan 0.000 0.617 25 Y N -1.929 118.373 120.300 0.003 0.000 2.460 25 Y HA 0.418 4.968 4.550 -0.000 0.000 0.276 25 Y C 2.011 177.914 175.900 0.004 0.000 1.119 25 Y CA -0.777 57.325 58.100 0.003 0.000 1.181 25 Y CB 0.563 39.026 38.460 0.004 0.000 1.304 25 Y HN 0.340 nan 8.280 nan 0.000 0.536 26 S N -1.091 114.635 115.700 0.044 0.000 5.436 26 S HA 0.247 4.717 4.470 -0.000 0.000 0.141 26 S C 0.371 174.955 174.600 -0.027 0.000 1.082 26 S CA 0.741 58.950 58.200 0.014 0.000 1.393 26 S CB 0.368 63.581 63.200 0.021 0.000 2.010 26 S HN 0.181 nan 8.310 nan 0.000 0.610 27 T N 1.126 115.640 114.554 -0.066 0.000 2.544 27 T HA 0.425 4.775 4.350 -0.000 0.000 0.244 27 T C -0.783 173.867 174.700 -0.084 0.000 0.829 27 T CA -0.604 61.461 62.100 -0.057 0.000 1.210 27 T CB 0.674 69.522 68.868 -0.034 0.000 1.487 27 T HN 0.105 nan 8.240 nan 0.000 0.488 28 K N 1.703 122.066 120.400 -0.061 0.000 2.118 28 K HA 0.320 4.640 4.320 -0.000 0.000 0.240 28 K C -1.838 174.714 176.600 -0.079 0.000 1.035 28 K CA -1.803 54.445 56.287 -0.065 0.000 0.899 28 K CB 0.365 32.840 32.500 -0.042 0.000 1.085 28 K HN 0.250 nan 8.250 nan 0.000 0.498 29 P HA 0.110 nan 4.420 nan 0.000 0.330 29 P C -1.334 175.937 177.300 -0.050 0.000 1.414 29 P CA 0.224 63.273 63.100 -0.085 0.000 0.878 29 P CB 0.448 32.087 31.700 -0.101 0.000 2.176 30 E N -0.390 119.761 120.200 -0.082 0.000 2.647 30 E HA 0.365 4.715 4.350 -0.000 0.000 0.320 30 E C -0.945 175.374 176.600 -0.469 0.000 0.951 30 E CA -0.501 55.863 56.400 -0.059 0.000 0.809 30 E CB 0.982 30.803 29.700 0.202 0.000 1.295 30 E HN 0.288 nan 8.360 nan 0.000 0.407 31 I N 0.148 120.276 120.570 -0.738 0.000 2.499 31 I HA 0.558 4.728 4.170 -0.000 0.000 0.288 31 I C -1.253 174.148 176.117 -1.193 0.000 1.048 31 I CA -1.101 59.626 61.300 -0.955 0.000 1.062 31 I CB 0.457 38.225 38.000 -0.386 0.000 1.238 31 I HN 0.641 nan 8.210 nan 0.000 0.426 32 Y N 3.941 124.238 120.300 -0.005 0.000 2.882 32 Y HA 0.584 5.134 4.550 -0.000 0.000 0.251 32 Y C -1.239 174.661 175.900 -0.001 0.000 0.961 32 Y CA -1.480 56.618 58.100 -0.003 0.000 1.175 32 Y CB -0.398 38.060 38.460 -0.003 0.000 1.155 32 Y HN 0.269 nan 8.280 nan 0.000 0.568 33 V N 1.275 121.210 119.914 0.035 0.000 2.516 33 V HA 0.265 4.385 4.120 -0.000 0.000 0.271 33 V C -0.170 175.936 176.094 0.019 0.000 0.992 33 V CA -0.715 61.616 62.300 0.052 0.000 0.857 33 V CB 1.671 33.515 31.823 0.034 0.000 1.047 33 V HN 0.522 nan 8.190 nan 0.000 0.455 34 E N 2.863 123.082 120.200 0.031 0.000 2.280 34 E HA 0.341 4.691 4.350 -0.000 0.000 0.279 34 E C -0.357 176.256 176.600 0.023 0.000 1.325 34 E CA -0.082 56.329 56.400 0.019 0.000 1.486 34 E CB 1.201 30.915 29.700 0.022 0.000 1.466 34 E HN 0.516 nan 8.360 nan 0.000 0.473 35 V N 0.431 120.359 119.914 0.022 0.000 2.966 35 V HA 0.385 4.505 4.120 -0.000 0.000 0.317 35 V C 0.211 176.317 176.094 0.020 0.000 1.070 35 V CA -0.800 61.514 62.300 0.024 0.000 1.008 35 V CB 1.817 33.657 31.823 0.029 0.000 1.070 35 V HN 0.479 nan 8.190 nan 0.000 0.457 36 C N 1.118 120.431 119.300 0.021 0.000 2.634 36 C HA 0.872 5.332 4.460 -0.000 0.000 0.313 36 C C 0.266 175.272 174.990 0.026 0.000 1.198 36 C CA -0.474 58.557 59.018 0.022 0.000 1.605 36 C CB 1.419 29.170 27.740 0.020 0.000 2.196 36 C HN 0.935 nan 8.230 nan 0.000 0.486 37 S N 0.431 116.150 115.700 0.031 0.000 2.720 37 S HA 0.529 4.999 4.470 -0.000 0.000 0.287 37 S C -0.141 174.491 174.600 0.053 0.000 1.168 37 S CA -0.395 57.828 58.200 0.039 0.000 0.832 37 S CB 1.559 64.783 63.200 0.041 0.000 1.166 37 S HN 0.809 nan 8.310 nan 0.000 0.493 38 K N 0.078 120.515 120.400 0.062 0.000 3.554 38 K HA 0.444 4.764 4.320 -0.000 0.000 0.183 38 K C -0.816 175.889 176.600 0.175 0.000 1.147 38 K CA 0.663 57.003 56.287 0.089 0.000 1.595 38 K CB -0.286 32.244 32.500 0.051 0.000 2.206 38 K HN 0.939 nan 8.250 nan 0.000 0.543 39 C N 0.892 120.338 119.300 0.244 0.000 3.680 39 C HA 0.038 4.498 4.460 -0.000 0.000 0.360 39 C C -1.036 174.168 174.990 0.357 0.000 0.907 39 C CA -0.576 58.585 59.018 0.238 0.000 3.656 39 C CB -2.230 25.576 27.740 0.110 0.000 1.128 39 C HN 0.866 nan 8.230 nan 0.000 0.603 40 H N 0.234 119.346 119.070 0.069 0.000 3.038 40 H HA 0.779 5.335 4.556 -0.000 0.000 0.289 40 H C -1.983 173.421 175.328 0.125 0.000 1.510 40 H CA -0.599 55.504 56.048 0.092 0.000 1.227 40 H CB 0.346 30.153 29.762 0.075 0.000 1.880 40 H HN 0.302 nan 8.280 nan 0.000 0.594 41 P HA 0.329 nan 4.420 nan 0.000 0.325 41 P C -1.330 176.072 177.300 0.171 0.000 1.382 41 P CA -0.264 62.919 63.100 0.139 0.000 0.863 41 P CB 1.071 32.783 31.700 0.019 0.000 2.140 42 F N -2.201 117.659 119.950 -0.150 0.000 2.817 42 F HA 0.550 5.077 4.527 -0.000 0.000 0.317 42 F C -2.123 173.619 175.800 -0.098 0.000 1.168 42 F CA -1.232 56.733 58.000 -0.057 0.000 0.911 42 F CB 0.400 39.359 39.000 -0.069 0.000 1.337 42 F HN 0.087 nan 8.300 nan 0.000 0.464 43 Y N 0.961 120.261 120.300 -1.666 0.000 2.524 43 Y HA 0.809 5.359 4.550 -0.000 0.000 0.344 43 Y C 0.152 175.295 175.900 -1.262 0.000 1.012 43 Y CA -0.619 56.729 58.100 -1.255 0.000 1.068 43 Y CB 2.346 40.492 38.460 -0.524 0.000 1.249 43 Y HN 0.772 nan 8.280 nan 0.000 0.468 44 T N -0.187 114.088 114.554 -0.465 0.000 2.663 44 T HA 0.686 5.036 4.350 -0.000 0.000 0.305 44 T C -0.962 173.650 174.700 -0.147 0.000 1.660 44 T CA -0.505 61.452 62.100 -0.237 0.000 0.976 44 T CB 1.826 70.594 68.868 -0.167 0.000 1.705 44 T HN 0.991 nan 8.240 nan 0.000 0.494 45 G N -0.234 108.514 108.800 -0.087 0.000 2.608 45 G HA2 0.692 4.652 3.960 -0.000 0.000 0.291 45 G HA3 0.692 4.652 3.960 -0.000 0.000 0.291 45 G C -1.914 172.955 174.900 -0.051 0.000 1.425 45 G CA -0.457 44.601 45.100 -0.071 0.000 0.787 45 G HN 0.624 nan 8.290 nan 0.000 0.484 46 Q N -1.478 118.289 119.800 -0.054 0.000 3.111 46 Q HA 0.495 4.835 4.340 -0.000 0.000 0.372 46 Q C -1.157 174.803 176.000 -0.067 0.000 0.781 46 Q CA -0.798 54.976 55.803 -0.048 0.000 0.866 46 Q CB 2.056 30.770 28.738 -0.040 0.000 1.351 46 Q HN 0.696 nan 8.270 nan 0.000 0.453 47 Q N -0.019 119.737 119.800 -0.074 0.000 2.285 47 Q HA 0.478 4.818 4.340 -0.000 0.000 0.269 47 Q C -0.125 175.762 176.000 -0.189 0.000 1.030 47 Q CA -0.694 55.034 55.803 -0.125 0.000 0.788 47 Q CB 2.076 30.764 28.738 -0.084 0.000 1.266 47 Q HN 0.427 nan 8.270 nan 0.000 0.438 48 R N 1.680 121.935 120.500 -0.408 0.000 2.094 48 R HA -0.063 4.277 4.340 -0.000 0.000 0.239 48 R C -0.034 175.975 176.300 -0.485 0.000 1.137 48 R CA 2.051 57.740 56.100 -0.685 0.000 0.943 48 R CB -0.326 29.002 30.300 -1.620 0.000 0.850 48 R HN 0.813 nan 8.270 nan 0.000 0.433 49 F N -3.996 115.960 119.950 0.010 0.000 3.721 49 F HA 0.193 4.720 4.527 -0.000 0.000 0.452 49 F C -0.867 174.938 175.800 0.008 0.000 0.872 49 F CA -0.997 57.009 58.000 0.009 0.000 1.572 49 F CB -0.314 38.692 39.000 0.009 0.000 2.759 49 F HN -0.277 nan 8.300 nan 0.000 0.776 50 V N 2.358 122.337 119.914 0.109 0.000 4.056 50 V HA -0.136 3.984 4.120 -0.000 0.000 0.459 50 V C -0.826 175.311 176.094 0.073 0.000 0.682 50 V CA 1.454 63.806 62.300 0.087 0.000 1.872 50 V CB -1.308 30.587 31.823 0.119 0.000 2.268 50 V HN 1.058 nan 8.190 nan 0.000 0.494 51 D N 1.994 122.374 120.400 -0.034 0.000 6.705 51 D HA 0.119 4.759 4.640 -0.000 0.000 0.232 51 D C 0.062 176.242 176.300 -0.200 0.000 1.915 51 D CA 0.615 54.572 54.000 -0.072 0.000 1.775 51 D CB -0.776 40.026 40.800 0.002 0.000 0.802 51 D HN 0.679 nan 8.370 nan 0.000 0.349 52 T N 0.278 114.750 114.554 -0.137 0.000 3.325 52 T HA 0.334 4.684 4.350 -0.000 0.000 0.079 52 T C 0.436 175.085 174.700 -0.085 0.000 0.561 52 T CA 0.414 62.425 62.100 -0.149 0.000 0.570 52 T CB 1.265 70.035 68.868 -0.164 0.000 1.087 52 T HN 0.690 nan 8.240 nan 0.000 0.209 53 E N -0.172 119.985 120.200 -0.072 0.000 2.195 53 E HA 0.039 4.389 4.350 -0.000 0.000 0.238 53 E C 0.582 177.150 176.600 -0.054 0.000 1.163 53 E CA 1.365 57.734 56.400 -0.052 0.000 1.067 53 E CB -1.384 28.295 29.700 -0.035 0.000 1.961 53 E HN 1.175 nan 8.360 nan 0.000 0.633 54 G N 0.257 109.033 108.800 -0.039 0.000 1.775 54 G HA2 0.216 4.176 3.960 -0.000 0.000 0.059 54 G HA3 0.216 4.176 3.960 -0.000 0.000 0.059 54 G C 0.377 175.239 174.900 -0.063 0.000 1.152 54 G CA 1.099 46.166 45.100 -0.056 0.000 1.107 54 G HN 0.818 nan 8.290 nan 0.000 0.323 55 R N -2.332 118.087 120.500 -0.135 0.000 4.110 55 R HA 0.058 4.398 4.340 -0.000 0.000 0.115 55 R C 0.132 176.141 176.300 -0.486 0.000 0.266 55 R CA 1.685 57.678 56.100 -0.179 0.000 0.614 55 R CB -1.448 28.628 30.300 -0.374 0.000 0.992 55 R HN 2.279 nan 8.270 nan 0.000 0.560 56 V N -1.292 118.002 119.914 -1.032 0.000 3.681 56 V HA -0.152 3.968 4.120 -0.000 0.000 0.525 56 V C -0.772 174.890 176.094 -0.721 0.000 0.682 56 V CA 1.178 63.041 62.300 -0.728 0.000 2.083 56 V CB -0.608 30.978 31.823 -0.395 0.000 2.492 56 V HN 0.734 nan 8.190 nan 0.000 0.515 57 E N 0.347 120.244 120.200 -0.505 0.000 2.292 57 E HA 0.569 4.919 4.350 -0.000 0.000 0.272 57 E C 0.316 176.541 176.600 -0.624 0.000 0.881 57 E CA -0.604 55.488 56.400 -0.512 0.000 0.754 57 E CB 2.522 32.014 29.700 -0.346 0.000 1.201 57 E HN 0.656 nan 8.360 nan 0.000 0.425 58 R N 0.417 120.472 120.500 -0.740 0.000 3.412 58 R HA -0.355 3.985 4.340 -0.000 0.000 0.604 58 R C 1.750 177.460 176.300 -0.983 0.000 0.243 58 R CA 2.705 58.183 56.100 -1.038 0.000 1.522 58 R CB -1.454 27.714 30.300 -1.888 0.000 0.726 58 R HN 0.525 nan 8.270 nan 0.000 0.542 59 F N 1.291 121.126 119.950 -0.192 0.000 1.990 59 F HA -0.174 4.353 4.527 -0.000 0.000 0.294 59 F C 2.858 178.294 175.800 -0.607 0.000 1.177 59 F CA 1.468 59.257 58.000 -0.351 0.000 1.167 59 F CB -1.653 37.177 39.000 -0.284 0.000 0.971 59 F HN 0.423 nan 8.300 nan 0.000 0.483 60 Q N 0.970 120.754 119.800 -0.027 0.000 2.156 60 Q HA -0.285 4.055 4.340 -0.000 0.000 0.211 60 Q C 2.238 178.042 176.000 -0.326 0.000 0.995 60 Q CA 1.808 57.489 55.803 -0.203 0.000 0.877 60 Q CB -0.740 28.043 28.738 0.075 0.000 0.920 60 Q HN 0.457 nan 8.270 nan 0.000 0.416 61 R N 1.228 121.543 120.500 -0.309 0.000 2.292 61 R HA -0.196 4.144 4.340 -0.000 0.000 0.216 61 R C 2.350 178.447 176.300 -0.338 0.000 1.071 61 R CA 2.412 58.312 56.100 -0.333 0.000 0.838 61 R CB -0.466 29.587 30.300 -0.413 0.000 0.800 61 R HN 0.375 nan 8.270 nan 0.000 0.434 62 R N -0.226 120.084 120.500 -0.316 0.000 2.196 62 R HA -0.260 4.080 4.340 -0.000 0.000 0.244 62 R C 2.340 178.520 176.300 -0.200 0.000 1.121 62 R CA 2.796 58.766 56.100 -0.216 0.000 0.930 62 R CB -1.580 28.625 30.300 -0.159 0.000 0.890 62 R HN 0.601 nan 8.270 nan 0.000 0.435 63 Y N -0.441 119.730 120.300 -0.215 0.000 2.333 63 Y HA 0.129 4.679 4.550 -0.000 0.000 0.290 63 Y C 2.444 177.830 175.900 -0.855 0.000 1.144 63 Y CA 0.515 58.417 58.100 -0.329 0.000 1.228 63 Y CB -1.236 37.136 38.460 -0.147 0.000 0.985 63 Y HN 0.131 nan 8.280 nan 0.000 0.542 64 G N 1.939 110.242 108.800 -0.829 0.000 2.511 64 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.216 64 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.216 64 G C 1.392 176.059 174.900 -0.389 0.000 1.218 64 G CA 1.327 45.834 45.100 -0.988 0.000 0.788 64 G HN 0.583 nan 8.290 nan 0.000 0.560 65 D N 0.604 120.871 120.400 -0.221 0.000 2.172 65 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 65 D C 2.376 178.648 176.300 -0.047 0.000 0.999 65 D CA 1.547 55.489 54.000 -0.096 0.000 0.856 65 D CB -0.694 40.045 40.800 -0.102 0.000 0.934 65 D HN 0.277 nan 8.370 nan 0.000 0.453 66 S N 0.127 115.782 115.700 -0.075 0.000 2.359 66 S HA -0.198 4.272 4.470 -0.000 0.000 0.222 66 S C 1.894 176.580 174.600 0.143 0.000 1.038 66 S CA 1.242 59.460 58.200 0.030 0.000 1.051 66 S CB -0.754 62.480 63.200 0.058 0.000 0.944 66 S HN 0.457 nan 8.310 nan 0.000 0.433 67 Y N 0.717 121.054 120.300 0.063 0.000 2.062 67 Y HA -0.303 4.247 4.550 -0.000 0.000 0.273 67 Y C 2.653 178.574 175.900 0.034 0.000 1.206 67 Y CA 1.243 59.373 58.100 0.050 0.000 1.125 67 Y CB -0.296 38.200 38.460 0.060 0.000 0.951 67 Y HN 0.118 nan 8.280 nan 0.000 0.501 68 R N 0.668 121.280 120.500 0.186 0.000 2.280 68 R HA -0.037 4.303 4.340 -0.000 0.000 0.207 68 R C 1.737 178.081 176.300 0.074 0.000 1.043 68 R CA 0.652 56.815 56.100 0.105 0.000 1.006 68 R CB -0.322 30.018 30.300 0.067 0.000 0.885 68 R HN 0.403 nan 8.270 nan 0.000 0.467 69 K N -1.117 119.328 120.400 0.076 0.000 2.097 69 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 69 K C 1.989 178.629 176.600 0.066 0.000 1.050 69 K CA 1.344 57.666 56.287 0.058 0.000 0.938 69 K CB -0.199 32.334 32.500 0.054 0.000 0.718 69 K HN 0.285 nan 8.250 nan 0.000 0.442 70 G N 1.053 109.905 108.800 0.086 0.000 2.433 70 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 70 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 70 G C 0.556 175.492 174.900 0.060 0.000 1.186 70 G CA 0.567 45.709 45.100 0.070 0.000 0.779 70 G HN 0.311 nan 8.290 nan 0.000 0.543 71 R N 0.000 120.540 120.500 0.067 0.000 0.000 71 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 71 R CA 0.000 56.136 56.100 0.061 0.000 0.000 71 R CB 0.000 30.333 30.300 0.054 0.000 0.000 71 R HN 0.000 nan 8.270 nan 0.000 0.000