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 2xg8_1_F DATA FIRST_RESID 3 DATA SEQUENCE SENYLNHPTF GLLYQICSFG DSKELFATLY AQRLFFLVAF DARGTRXEPI DATA SEQUENCE GRNEARMLVD NRLRQLRRXX XXXXXXQLQQ VFKQTFL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.566 174.600 -0.056 0.000 1.055 3 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 3 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 4 E N 2.287 122.447 120.200 -0.066 0.000 2.289 4 E HA 0.430 4.779 4.350 -0.001 0.000 0.278 4 E C -0.542 175.901 176.600 -0.261 0.000 1.032 4 E CA -0.618 55.666 56.400 -0.194 0.000 0.854 4 E CB 0.760 30.395 29.700 -0.109 0.000 1.046 4 E HN 0.615 nan 8.360 nan 0.000 0.409 5 N N 3.173 121.621 118.700 -0.421 0.000 2.430 5 N HA 0.228 4.967 4.740 -0.001 0.000 0.290 5 N C -1.412 173.930 175.510 -0.281 0.000 1.063 5 N CA -0.433 52.484 53.050 -0.221 0.000 0.883 5 N CB 1.335 39.836 38.487 0.024 0.000 1.465 5 N HN 0.338 nan 8.380 nan 0.000 0.493 6 Y N 0.809 121.232 120.300 0.206 0.000 2.621 6 Y HA 0.727 5.277 4.550 0.000 0.000 0.334 6 Y C -0.267 175.655 175.900 0.037 0.000 1.074 6 Y CA -1.029 57.173 58.100 0.169 0.000 1.149 6 Y CB 1.660 40.183 38.460 0.105 0.000 1.302 6 Y HN 0.299 nan 8.280 nan 0.000 0.501 7 L N 1.690 122.977 121.223 0.107 0.000 2.592 7 L HA 0.348 4.687 4.340 -0.001 0.000 0.258 7 L C -1.553 175.272 176.870 -0.075 0.000 0.926 7 L CA -0.573 54.195 54.840 -0.120 0.000 0.885 7 L CB 2.091 43.820 42.059 -0.550 0.000 1.380 7 L HN 0.609 nan 8.230 nan 0.000 0.415 8 N N 1.770 120.438 118.700 -0.053 0.000 2.414 8 N HA 0.215 4.955 4.740 -0.001 0.000 0.256 8 N C -1.089 174.397 175.510 -0.040 0.000 1.029 8 N CA -0.361 52.679 53.050 -0.017 0.000 0.948 8 N CB 0.736 39.222 38.487 -0.002 0.000 1.102 8 N HN 0.595 nan 8.380 nan 0.000 0.496 9 H N 3.228 122.218 119.070 -0.133 0.000 2.582 9 H HA 0.256 4.811 4.556 -0.001 0.000 0.345 9 H C -1.427 173.831 175.328 -0.117 0.000 1.104 9 H CA -1.316 54.624 56.048 -0.179 0.000 1.390 9 H CB 1.263 30.886 29.762 -0.232 0.000 1.461 9 H HN 0.400 nan 8.280 nan 0.000 0.551 10 P HA -0.039 nan 4.420 nan 0.000 0.225 10 P C 0.654 177.785 177.300 -0.281 0.000 1.156 10 P CA 1.062 63.959 63.100 -0.339 0.000 0.787 10 P CB 0.598 32.082 31.700 -0.360 0.000 0.802 11 T N -1.609 112.728 114.554 -0.361 0.000 2.980 11 T HA 0.138 4.487 4.350 -0.001 0.000 0.239 11 T C 1.046 175.588 174.700 -0.263 0.000 1.011 11 T CA 0.755 62.624 62.100 -0.385 0.000 1.171 11 T CB -0.663 67.766 68.868 -0.731 0.000 0.873 11 T HN 0.018 nan 8.240 nan 0.000 0.431 12 F N 1.563 121.665 119.950 0.253 0.000 2.732 12 F HA 0.412 4.938 4.527 -0.002 0.000 0.303 12 F C 1.867 177.799 175.800 0.219 0.000 1.110 12 F CA -0.172 57.950 58.000 0.203 0.000 1.355 12 F CB -0.349 38.746 39.000 0.159 0.000 1.081 12 F HN 0.402 nan 8.300 nan 0.000 0.565 13 G N 1.216 110.190 108.800 0.289 0.000 2.550 13 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.277 13 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.277 13 G C -0.529 174.496 174.900 0.208 0.000 1.190 13 G CA -0.379 44.883 45.100 0.271 0.000 0.971 13 G HN 0.117 nan 8.290 nan 0.000 0.559 14 L N 0.206 121.531 121.223 0.170 0.000 2.455 14 L HA 0.630 4.969 4.340 -0.001 0.000 0.272 14 L C -0.026 176.845 176.870 0.001 0.000 1.174 14 L CA -0.001 54.846 54.840 0.012 0.000 0.869 14 L CB 0.756 42.745 42.059 -0.117 0.000 1.130 14 L HN 0.580 nan 8.230 nan 0.000 0.474 15 L N 5.791 127.063 121.223 0.083 0.000 2.342 15 L HA 0.511 4.850 4.340 -0.001 0.000 0.271 15 L C -0.817 176.310 176.870 0.427 0.000 1.008 15 L CA -0.379 54.557 54.840 0.160 0.000 0.818 15 L CB 1.602 43.655 42.059 -0.009 0.000 1.296 15 L HN 0.581 nan 8.230 nan 0.000 0.427 16 Y N -0.580 119.924 120.300 0.341 0.000 2.468 16 Y HA 0.683 5.233 4.550 0.000 0.000 0.342 16 Y C -0.196 175.821 175.900 0.195 0.000 1.021 16 Y CA -1.121 57.184 58.100 0.342 0.000 1.079 16 Y CB 1.137 39.768 38.460 0.285 0.000 1.226 16 Y HN 0.659 nan 8.280 nan 0.000 0.460 17 Q N 3.417 123.170 119.800 -0.079 0.000 2.296 17 Q HA 0.308 4.647 4.340 -0.001 0.000 0.262 17 Q C -0.156 175.608 176.000 -0.393 0.000 0.981 17 Q CA -0.067 55.324 55.803 -0.686 0.000 0.905 17 Q CB 0.887 29.250 28.738 -0.625 0.000 1.186 17 Q HN 1.058 nan 8.270 nan 0.000 0.399 18 I N 2.571 122.870 120.570 -0.452 0.000 2.512 18 I HA 0.046 4.215 4.170 -0.001 0.000 0.247 18 I C 0.825 176.840 176.117 -0.170 0.000 1.094 18 I CA 0.380 61.549 61.300 -0.218 0.000 1.427 18 I CB 0.412 38.314 38.000 -0.163 0.000 1.149 18 I HN 0.793 nan 8.210 nan 0.000 0.438 19 C N -2.417 116.753 119.300 -0.217 0.000 3.284 19 C HA 0.575 5.034 4.460 -0.001 0.000 0.348 19 C C -0.397 174.511 174.990 -0.136 0.000 1.448 19 C CA -1.016 57.917 59.018 -0.140 0.000 1.223 19 C CB 1.194 28.895 27.740 -0.066 0.000 1.588 19 C HN 0.163 nan 8.230 nan 0.000 0.451 20 S N -0.411 115.256 115.700 -0.056 0.000 2.429 20 S HA 0.571 5.040 4.470 -0.001 0.000 0.302 20 S C -0.242 174.408 174.600 0.083 0.000 1.115 20 S CA -0.500 57.697 58.200 -0.004 0.000 1.095 20 S CB 0.351 63.543 63.200 -0.012 0.000 0.987 20 S HN 0.910 nan 8.310 nan 0.000 0.474 21 F N 4.435 124.354 119.950 -0.052 0.000 2.776 21 F HA 0.421 4.947 4.527 -0.001 0.000 0.300 21 F C 0.981 176.771 175.800 -0.017 0.000 1.116 21 F CA 0.235 58.213 58.000 -0.036 0.000 1.375 21 F CB 0.113 39.093 39.000 -0.034 0.000 1.109 21 F HN 0.680 nan 8.300 nan 0.000 0.585 22 G N -0.689 108.049 108.800 -0.104 0.000 3.217 22 G HA2 0.287 4.247 3.960 -0.001 0.000 0.213 22 G HA3 0.287 4.247 3.960 -0.001 0.000 0.213 22 G C -0.567 174.292 174.900 -0.067 0.000 1.294 22 G CA 0.330 45.337 45.100 -0.155 0.000 0.987 22 G HN 0.116 nan 8.290 nan 0.000 0.584 23 D N -2.651 117.725 120.400 -0.041 0.000 2.304 23 D HA -0.300 4.340 4.640 -0.001 0.000 0.162 23 D C 1.238 177.542 176.300 0.007 0.000 1.458 23 D CA 3.928 57.907 54.000 -0.034 0.000 1.334 23 D CB -1.181 39.570 40.800 -0.082 0.000 1.250 23 D HN 1.417 nan 8.370 nan 0.000 0.458 24 S N -3.249 112.470 115.700 0.031 0.000 2.455 24 S HA -0.002 4.467 4.470 -0.001 0.000 0.110 24 S C -0.362 174.299 174.600 0.101 0.000 0.603 24 S CA 0.147 58.399 58.200 0.085 0.000 1.510 24 S CB -0.350 62.890 63.200 0.066 0.000 0.940 24 S HN 0.191 nan 8.310 nan 0.000 0.267 25 K N 2.183 122.634 120.400 0.084 0.000 2.098 25 K HA 0.745 5.065 4.320 -0.001 0.000 0.261 25 K C -0.081 176.598 176.600 0.133 0.000 0.987 25 K CA 0.654 57.024 56.287 0.139 0.000 0.916 25 K CB 1.341 34.006 32.500 0.275 0.000 1.039 25 K HN 0.688 nan 8.250 nan 0.000 0.455 26 E N 1.528 121.804 120.200 0.126 0.000 2.343 26 E HA 0.390 4.739 4.350 -0.001 0.000 0.278 26 E C -1.704 174.924 176.600 0.047 0.000 0.910 26 E CA -0.881 55.551 56.400 0.053 0.000 0.757 26 E CB 1.595 31.298 29.700 0.006 0.000 1.218 26 E HN 0.430 nan 8.360 nan 0.000 0.435 27 L N 1.884 123.037 121.223 -0.116 0.000 2.289 27 L HA 0.873 5.213 4.340 -0.001 0.000 0.285 27 L C -1.319 175.369 176.870 -0.303 0.000 1.049 27 L CA -0.419 54.365 54.840 -0.093 0.000 0.804 27 L CB 0.259 42.249 42.059 -0.115 0.000 1.195 27 L HN 0.677 nan 8.230 nan 0.000 0.428 28 F N 3.311 123.255 119.950 -0.010 0.000 2.603 28 F HA 0.852 5.378 4.527 -0.002 0.000 0.317 28 F C 0.099 175.838 175.800 -0.101 0.000 1.066 28 F CA -0.310 57.634 58.000 -0.093 0.000 0.941 28 F CB 2.103 41.065 39.000 -0.063 0.000 1.291 28 F HN 0.620 nan 8.300 nan 0.000 0.472 29 A N 0.160 122.869 122.820 -0.185 0.000 2.515 29 A HA 0.701 5.021 4.320 -0.001 0.000 0.296 29 A C -0.730 176.723 177.584 -0.219 0.000 1.094 29 A CA -0.744 51.054 52.037 -0.399 0.000 0.718 29 A CB 1.019 19.579 19.000 -0.734 0.000 1.307 29 A HN 0.738 nan 8.150 nan 0.000 0.408 30 T N 0.174 114.628 114.554 -0.166 0.000 2.901 30 T HA 0.373 4.722 4.350 -0.001 0.000 0.301 30 T C 0.829 175.595 174.700 0.111 0.000 1.012 30 T CA -0.267 61.819 62.100 -0.023 0.000 1.135 30 T CB 0.555 69.353 68.868 -0.116 0.000 0.936 30 T HN 0.540 nan 8.240 nan 0.000 0.539 31 L N 1.830 123.087 121.223 0.057 0.000 2.253 31 L HA 0.166 4.505 4.340 -0.001 0.000 0.205 31 L C 1.775 178.558 176.870 -0.145 0.000 1.078 31 L CA 0.568 55.357 54.840 -0.084 0.000 0.805 31 L CB -0.025 41.848 42.059 -0.309 0.000 0.963 31 L HN 0.825 nan 8.230 nan 0.000 0.459 32 Y N -0.420 119.921 120.300 0.069 0.000 2.448 32 Y HA 0.227 4.777 4.550 -0.000 0.000 0.289 32 Y C 1.190 177.111 175.900 0.035 0.000 1.114 32 Y CA -0.192 57.938 58.100 0.048 0.000 1.235 32 Y CB 0.121 38.623 38.460 0.071 0.000 1.045 32 Y HN 0.110 nan 8.280 nan 0.000 0.554 33 A N 0.238 123.146 122.820 0.146 0.000 2.325 33 A HA 0.615 4.935 4.320 -0.001 0.000 0.333 33 A C -0.835 176.730 177.584 -0.032 0.000 1.155 33 A CA -0.598 51.462 52.037 0.038 0.000 0.814 33 A CB 0.791 19.760 19.000 -0.051 0.000 1.206 33 A HN 0.187 nan 8.150 nan 0.000 0.482 34 Q N 0.523 120.302 119.800 -0.035 0.000 2.454 34 Q HA 0.596 4.935 4.340 -0.001 0.000 0.255 34 Q C -0.562 175.404 176.000 -0.057 0.000 1.034 34 Q CA 0.128 55.904 55.803 -0.045 0.000 0.736 34 Q CB 1.377 30.113 28.738 -0.004 0.000 1.210 34 Q HN 0.675 nan 8.270 nan 0.000 0.500 35 R N 1.663 122.099 120.500 -0.106 0.000 2.594 35 R HA 0.664 5.003 4.340 -0.001 0.000 0.265 35 R C -1.809 174.262 176.300 -0.382 0.000 1.070 35 R CA -0.420 55.531 56.100 -0.249 0.000 0.909 35 R CB 1.278 31.430 30.300 -0.247 0.000 1.243 35 R HN 0.505 nan 8.270 nan 0.000 0.455 36 L N 3.661 124.532 121.223 -0.586 0.000 2.370 36 L HA 0.656 4.996 4.340 -0.001 0.000 0.266 36 L C -1.128 175.268 176.870 -0.790 0.000 1.002 36 L CA -0.824 53.666 54.840 -0.582 0.000 0.818 36 L CB 1.882 43.599 42.059 -0.571 0.000 1.325 36 L HN 0.503 nan 8.230 nan 0.000 0.418 37 F N 0.982 120.668 119.950 -0.440 0.000 2.561 37 F HA 0.672 5.199 4.527 0.000 0.000 0.321 37 F C -0.534 174.897 175.800 -0.616 0.000 1.065 37 F CA -0.566 57.237 58.000 -0.328 0.000 0.934 37 F CB 1.862 40.715 39.000 -0.244 0.000 1.215 37 F HN 0.065 nan 8.300 nan 0.000 0.471 38 F N 2.251 122.250 119.950 0.081 0.000 2.578 38 F HA 0.488 5.014 4.527 -0.002 0.000 0.311 38 F C -1.088 174.757 175.800 0.074 0.000 1.094 38 F CA -0.925 57.100 58.000 0.041 0.000 0.923 38 F CB 1.768 40.757 39.000 -0.018 0.000 1.230 38 F HN 0.089 nan 8.300 nan 0.000 0.450 39 L N 4.517 125.870 121.223 0.216 0.000 2.297 39 L HA 0.561 4.900 4.340 -0.001 0.000 0.277 39 L C -0.721 176.248 176.870 0.165 0.000 1.040 39 L CA -0.646 54.278 54.840 0.140 0.000 0.867 39 L CB 0.547 42.632 42.059 0.043 0.000 1.244 39 L HN 0.337 nan 8.230 nan 0.000 0.433 40 V N 3.783 123.807 119.914 0.185 0.000 2.617 40 V HA 0.924 5.044 4.120 -0.001 0.000 0.298 40 V C 0.369 176.459 176.094 -0.006 0.000 1.048 40 V CA -0.399 61.945 62.300 0.073 0.000 0.964 40 V CB 1.296 33.124 31.823 0.009 0.000 1.004 40 V HN 0.904 nan 8.190 nan 0.000 0.466 41 A N 3.967 126.738 122.820 -0.081 0.000 2.610 41 A HA 0.979 5.298 4.320 -0.001 0.000 0.291 41 A C -1.230 176.366 177.584 0.019 0.000 1.086 41 A CA -0.627 51.375 52.037 -0.057 0.000 0.677 41 A CB 1.921 20.969 19.000 0.080 0.000 1.278 41 A HN 1.159 nan 8.150 nan 0.000 0.414 42 F N -0.467 119.517 119.950 0.057 0.000 2.635 42 F HA 0.731 5.257 4.527 -0.001 0.000 0.314 42 F C -0.699 175.120 175.800 0.031 0.000 1.119 42 F CA -0.853 57.170 58.000 0.037 0.000 1.000 42 F CB 1.653 40.670 39.000 0.027 0.000 1.278 42 F HN 0.631 nan 8.300 nan 0.000 0.446 43 D N 2.330 122.840 120.400 0.182 0.000 2.887 43 D HA 0.457 5.097 4.640 -0.001 0.000 0.162 43 D C 0.254 176.604 176.300 0.084 0.000 1.495 43 D CA 1.673 55.765 54.000 0.152 0.000 1.531 43 D CB 1.045 41.935 40.800 0.150 0.000 1.459 43 D HN 1.372 nan 8.370 nan 0.000 0.256 44 A N -1.047 121.805 122.820 0.053 0.000 2.477 44 A HA 0.351 4.671 4.320 -0.001 0.000 0.685 44 A C 0.831 178.436 177.584 0.034 0.000 0.171 44 A CA 2.176 54.240 52.037 0.046 0.000 0.050 44 A CB -1.619 17.415 19.000 0.058 0.000 3.966 44 A HN 1.617 nan 8.150 nan 0.000 0.547 45 R N -0.862 119.649 120.500 0.019 0.000 3.701 45 R HA 0.555 4.895 4.340 -0.001 0.000 0.350 45 R C 0.938 177.257 176.300 0.031 0.000 1.134 45 R CA 1.868 57.980 56.100 0.020 0.000 0.884 45 R CB -2.306 28.005 30.300 0.018 0.000 1.505 45 R HN 3.475 nan 8.270 nan 0.000 0.500 46 G N -1.091 107.736 108.800 0.045 0.000 3.306 46 G HA2 0.406 4.365 3.960 -0.001 0.000 0.672 46 G HA3 0.406 4.365 3.960 -0.001 0.000 0.672 46 G C -0.023 174.932 174.900 0.091 0.000 1.212 46 G CA 0.612 45.743 45.100 0.051 0.000 1.150 46 G HN 2.022 nan 8.290 nan 0.000 0.509 47 T N 0.555 115.183 114.554 0.123 0.000 2.831 47 T HA 0.589 4.939 4.350 -0.001 0.000 0.291 47 T C 1.272 176.022 174.700 0.085 0.000 0.981 47 T CA 1.701 63.908 62.100 0.179 0.000 1.174 47 T CB -0.010 68.975 68.868 0.195 0.000 0.929 47 T HN 1.763 nan 8.240 nan 0.000 0.532 51 P HA 0.463 nan 4.420 nan 0.000 0.281 51 P C -0.194 176.996 177.300 -0.183 0.000 1.249 51 P CA -0.528 62.413 63.100 -0.265 0.000 0.810 51 P CB 1.103 32.608 31.700 -0.325 0.000 1.008 52 I N -2.149 118.281 120.570 -0.233 0.000 2.802 52 I HA 0.688 4.858 4.170 -0.001 0.000 0.298 52 I C 0.097 176.128 176.117 -0.143 0.000 1.176 52 I CA -1.298 59.909 61.300 -0.156 0.000 1.025 52 I CB 2.182 40.091 38.000 -0.152 0.000 1.243 52 I HN 0.318 nan 8.210 nan 0.000 0.424 53 G N 3.192 111.918 108.800 -0.124 0.000 2.636 53 G HA2 0.205 4.165 3.960 -0.001 0.000 0.246 53 G HA3 0.205 4.165 3.960 -0.001 0.000 0.246 53 G C 0.731 175.531 174.900 -0.166 0.000 1.216 53 G CA -0.328 44.713 45.100 -0.099 0.000 0.854 53 G HN 1.001 nan 8.290 nan 0.000 0.572 54 R N 0.070 120.489 120.500 -0.134 0.000 2.115 54 R HA -0.055 4.284 4.340 -0.001 0.000 0.230 54 R C 1.668 177.760 176.300 -0.347 0.000 1.111 54 R CA 1.465 57.356 56.100 -0.348 0.000 0.976 54 R CB -0.274 29.979 30.300 -0.079 0.000 0.870 54 R HN 0.421 nan 8.270 nan 0.000 0.445 55 N N 0.867 119.446 118.700 -0.201 0.000 2.142 55 N HA -0.166 4.573 4.740 -0.001 0.000 0.186 55 N C 2.212 177.607 175.510 -0.192 0.000 1.023 55 N CA 1.884 54.833 53.050 -0.168 0.000 0.852 55 N CB -0.594 37.828 38.487 -0.108 0.000 0.998 55 N HN 0.634 nan 8.380 nan 0.000 0.424 56 E N 1.524 121.605 120.200 -0.198 0.000 2.023 56 E HA -0.099 4.250 4.350 -0.001 0.000 0.196 56 E C 2.136 178.566 176.600 -0.284 0.000 1.003 56 E CA 1.816 58.091 56.400 -0.208 0.000 0.809 56 E CB -1.199 28.388 29.700 -0.187 0.000 0.755 56 E HN 0.412 nan 8.360 nan 0.000 0.449 57 A N 0.896 123.480 122.820 -0.393 0.000 1.903 57 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 57 A C 2.755 180.082 177.584 -0.429 0.000 1.191 57 A CA 3.884 55.614 52.037 -0.512 0.000 0.638 57 A CB -1.191 17.220 19.000 -0.981 0.000 0.823 57 A HN 0.860 nan 8.150 nan 0.000 0.451 58 R N -0.865 119.391 120.500 -0.407 0.000 2.091 58 R HA -0.060 4.279 4.340 -0.001 0.000 0.238 58 R C 2.240 178.428 176.300 -0.186 0.000 1.136 58 R CA 2.144 58.084 56.100 -0.268 0.000 0.959 58 R CB -1.154 29.018 30.300 -0.213 0.000 0.856 58 R HN 0.713 nan 8.270 nan 0.000 0.437 59 M N 0.078 119.570 119.600 -0.179 0.000 2.099 59 M HA -0.023 4.457 4.480 -0.001 0.000 0.262 59 M C 2.418 178.642 176.300 -0.127 0.000 1.067 59 M CA 1.744 56.966 55.300 -0.131 0.000 1.124 59 M CB -0.150 32.377 32.600 -0.121 0.000 1.353 59 M HN 0.388 nan 8.290 nan 0.000 0.410 60 L N -0.695 120.415 121.223 -0.189 0.000 2.042 60 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 60 L C 2.271 179.075 176.870 -0.110 0.000 1.076 60 L CA 0.980 55.698 54.840 -0.203 0.000 0.749 60 L CB -0.847 40.965 42.059 -0.411 0.000 0.893 60 L HN 0.193 nan 8.230 nan 0.000 0.432 61 V N -0.518 119.317 119.914 -0.132 0.000 2.427 61 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 61 V C 2.034 178.100 176.094 -0.047 0.000 1.051 61 V CA 1.790 64.041 62.300 -0.082 0.000 1.048 61 V CB -0.544 31.218 31.823 -0.102 0.000 0.666 61 V HN 0.373 nan 8.190 nan 0.000 0.456 62 D N 0.789 121.154 120.400 -0.058 0.000 2.103 62 D HA -0.174 4.466 4.640 -0.001 0.000 0.190 62 D C 2.021 178.312 176.300 -0.014 0.000 0.997 62 D CA 1.949 55.927 54.000 -0.037 0.000 0.833 62 D CB -0.365 40.409 40.800 -0.045 0.000 0.961 62 D HN 0.546 nan 8.370 nan 0.000 0.447 63 N N -0.626 118.073 118.700 -0.003 0.000 2.331 63 N HA -0.089 4.650 4.740 -0.001 0.000 0.180 63 N C 1.612 177.144 175.510 0.038 0.000 1.019 63 N CA 0.441 53.504 53.050 0.022 0.000 0.881 63 N CB 0.107 38.619 38.487 0.041 0.000 0.972 63 N HN -0.047 nan 8.380 nan 0.000 0.435 64 R N 1.027 121.557 120.500 0.051 0.000 2.066 64 R HA 0.043 4.383 4.340 -0.001 0.000 0.232 64 R C 1.745 178.057 176.300 0.020 0.000 1.131 64 R CA 0.960 57.091 56.100 0.052 0.000 0.955 64 R CB -0.858 29.483 30.300 0.070 0.000 0.851 64 R HN 0.143 nan 8.270 nan 0.000 0.432 65 L N 0.439 121.666 121.223 0.007 0.000 2.042 65 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 65 L C 2.268 179.138 176.870 0.001 0.000 1.076 65 L CA 1.811 56.650 54.840 -0.001 0.000 0.749 65 L CB -0.387 41.667 42.059 -0.009 0.000 0.893 65 L HN 0.127 nan 8.230 nan 0.000 0.432 66 R N -1.147 119.354 120.500 0.002 0.000 2.092 66 R HA -0.212 4.128 4.340 -0.001 0.000 0.226 66 R C 2.202 178.504 176.300 0.003 0.000 1.140 66 R CA 1.804 57.906 56.100 0.002 0.000 0.910 66 R CB -0.705 29.597 30.300 0.003 0.000 0.822 66 R HN 0.333 nan 8.270 nan 0.000 0.433 67 Q N -0.738 119.066 119.800 0.006 0.000 2.265 67 Q HA -0.355 3.985 4.340 -0.001 0.000 0.219 67 Q C 1.970 177.971 176.000 0.002 0.000 1.031 67 Q CA 3.081 58.886 55.803 0.004 0.000 0.949 67 Q CB -0.342 28.399 28.738 0.004 0.000 1.022 67 Q HN 0.442 nan 8.270 nan 0.000 0.419 68 L N -0.508 120.717 121.223 0.002 0.000 2.433 68 L HA 0.193 4.533 4.340 -0.001 0.000 0.200 68 L C 1.732 178.602 176.870 0.000 0.000 1.059 68 L CA 1.008 55.848 54.840 0.001 0.000 0.835 68 L CB -0.741 41.319 42.059 0.001 0.000 1.076 68 L HN 0.300 nan 8.230 nan 0.000 0.481 69 R N 0.480 120.980 120.500 0.000 0.000 4.609 69 R HA 0.693 5.032 4.340 -0.001 0.000 0.235 69 R C 0.197 176.498 176.300 0.001 0.000 1.836 69 R CA 0.710 56.810 56.100 0.001 0.000 1.564 69 R CB -0.706 29.594 30.300 0.000 0.000 1.382 69 R HN 1.028 nan 8.270 nan 0.000 0.776 80 L N 0.907 122.166 121.223 0.061 0.000 2.131 80 L HA 0.213 4.552 4.340 -0.001 0.000 0.210 80 L C 2.820 179.775 176.870 0.142 0.000 1.092 80 L CA 3.903 58.800 54.840 0.094 0.000 0.759 80 L CB -2.295 39.818 42.059 0.090 0.000 0.903 80 L HN 1.202 nan 8.230 nan 0.000 0.435 81 Q N -0.999 118.862 119.800 0.102 0.000 2.119 81 Q HA -0.133 4.206 4.340 -0.001 0.000 0.201 81 Q C 2.321 178.405 176.000 0.140 0.000 0.972 81 Q CA 3.100 58.966 55.803 0.104 0.000 0.847 81 Q CB -1.334 27.414 28.738 0.017 0.000 0.903 81 Q HN 1.123 nan 8.270 nan 0.000 0.433 82 Q N -0.088 119.768 119.800 0.094 0.000 2.096 82 Q HA -0.049 4.291 4.340 -0.001 0.000 0.204 82 Q C 2.539 178.601 176.000 0.103 0.000 0.982 82 Q CA 1.968 57.820 55.803 0.081 0.000 0.850 82 Q CB -1.038 27.730 28.738 0.050 0.000 0.901 82 Q HN 0.753 nan 8.270 nan 0.000 0.422 83 V N -0.526 119.454 119.914 0.110 0.000 2.379 83 V HA -0.116 4.003 4.120 -0.001 0.000 0.245 83 V C 2.241 178.420 176.094 0.141 0.000 1.044 83 V CA 1.510 63.860 62.300 0.083 0.000 1.036 83 V CB -0.787 31.071 31.823 0.059 0.000 0.664 83 V HN 0.689 nan 8.190 nan 0.000 0.453 84 F N 2.337 122.342 119.950 0.092 0.000 2.161 84 F HA -0.183 4.343 4.527 -0.001 0.000 0.300 84 F C 2.347 178.248 175.800 0.169 0.000 1.089 84 F CA 2.102 60.221 58.000 0.200 0.000 1.282 84 F CB -0.694 38.412 39.000 0.176 0.000 1.010 84 F HN 0.132 nan 8.300 nan 0.000 0.485 85 K N 0.078 120.768 120.400 0.484 0.000 2.097 85 K HA -0.043 4.277 4.320 -0.001 0.000 0.205 85 K C 2.077 178.774 176.600 0.161 0.000 1.050 85 K CA 1.675 58.159 56.287 0.328 0.000 0.938 85 K CB -1.753 30.854 32.500 0.178 0.000 0.718 85 K HN 0.537 nan 8.250 nan 0.000 0.442 86 Q N 0.025 119.870 119.800 0.074 0.000 2.172 86 Q HA -0.046 4.294 4.340 -0.001 0.000 0.200 86 Q C 2.414 178.347 176.000 -0.111 0.000 0.964 86 Q CA 2.044 57.840 55.803 -0.012 0.000 0.855 86 Q CB -0.863 27.864 28.738 -0.018 0.000 0.918 86 Q HN 0.676 nan 8.270 nan 0.000 0.444 87 T N -1.150 113.270 114.554 -0.224 0.000 3.031 87 T HA 0.198 4.547 4.350 -0.001 0.000 0.254 87 T C 0.794 175.061 174.700 -0.721 0.000 1.060 87 T CA 1.005 62.755 62.100 -0.582 0.000 1.135 87 T CB -0.006 68.281 68.868 -0.968 0.000 0.896 87 T HN 0.538 nan 8.240 nan 0.000 0.472 88 F N 0.106 119.962 119.950 -0.157 0.000 2.778 88 F HA 0.522 5.049 4.527 -0.001 0.000 0.314 88 F C 0.949 176.755 175.800 0.010 0.000 1.073 88 F CA -0.627 57.280 58.000 -0.155 0.000 1.218 88 F CB -0.163 38.568 39.000 -0.449 0.000 1.037 88 F HN 0.036 nan 8.300 nan 0.000 0.594 89 L N 0.000 121.365 121.223 0.236 0.000 2.949 89 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 89 L CA 0.000 54.957 54.840 0.194 0.000 0.813 89 L CB 0.000 42.192 42.059 0.222 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502