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 1voq_1_a DATA FIRST_RESID 1 DATA SEQUENCE TMNITSKQME ITPAIRQHVA DRLAKLEKWQ THLINPHIIL SKEPQGFVAD DATA SEQUENCE ATINTPNGVL VASGKHEDMY TAINELINKL ERQLNKLQHK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.681 174.700 -0.032 0.000 1.109 1 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 2 M N 1.398 120.962 119.600 -0.060 0.000 2.480 2 M HA 0.464 4.944 4.480 -0.000 0.000 0.186 2 M C -2.589 173.627 176.300 -0.139 0.000 0.948 2 M CA -0.112 55.138 55.300 -0.083 0.000 0.857 2 M CB 1.184 33.751 32.600 -0.056 0.000 2.723 2 M HN 0.200 nan 8.290 nan 0.000 0.410 3 N N 4.781 123.333 118.700 -0.246 0.000 2.407 3 N HA 0.695 5.435 4.740 -0.000 0.000 0.277 3 N C -1.477 173.821 175.510 -0.353 0.000 0.995 3 N CA -0.302 52.500 53.050 -0.414 0.000 0.903 3 N CB 2.022 39.968 38.487 -0.903 0.000 1.218 3 N HN 0.557 nan 8.380 nan 0.000 0.487 4 I N 1.781 122.242 120.570 -0.181 0.000 2.436 4 I HA 0.450 4.620 4.170 -0.000 0.000 0.289 4 I C -0.249 175.861 176.117 -0.012 0.000 1.010 4 I CA -0.657 60.600 61.300 -0.071 0.000 1.098 4 I CB 1.710 39.679 38.000 -0.050 0.000 1.266 4 I HN 0.454 nan 8.210 nan 0.000 0.434 5 T N 1.455 116.041 114.554 0.054 0.000 2.901 5 T HA 0.827 5.177 4.350 -0.000 0.000 0.293 5 T C -0.493 174.237 174.700 0.050 0.000 1.084 5 T CA -0.907 61.236 62.100 0.071 0.000 1.008 5 T CB 2.048 70.999 68.868 0.140 0.000 1.170 5 T HN 0.658 nan 8.240 nan 0.000 0.509 6 S N -0.060 115.663 115.700 0.038 0.000 2.542 6 S HA 0.446 4.916 4.470 -0.000 0.000 0.276 6 S C -0.865 173.752 174.600 0.028 0.000 1.148 6 S CA -1.144 57.075 58.200 0.032 0.000 0.886 6 S CB 1.575 64.790 63.200 0.024 0.000 1.109 6 S HN 0.767 nan 8.310 nan 0.000 0.458 7 K N 1.276 121.692 120.400 0.027 0.000 2.675 7 K HA 0.268 4.588 4.320 -0.000 0.000 0.213 7 K C 0.132 176.746 176.600 0.024 0.000 1.074 7 K CA -0.025 56.275 56.287 0.021 0.000 1.172 7 K CB 0.359 32.868 32.500 0.015 0.000 0.927 7 K HN 0.608 nan 8.250 nan 0.000 0.471 8 Q N -0.458 119.362 119.800 0.033 0.000 2.521 8 Q HA 0.246 4.586 4.340 -0.000 0.000 0.215 8 Q C -0.165 175.862 176.000 0.044 0.000 0.750 8 Q CA 0.704 56.532 55.803 0.042 0.000 0.945 8 Q CB 0.686 29.460 28.738 0.061 0.000 1.320 8 Q HN 0.124 nan 8.270 nan 0.000 0.501 9 M N -0.029 119.596 119.600 0.041 0.000 2.826 9 M HA 0.442 4.922 4.480 -0.000 0.000 0.288 9 M C -0.703 175.605 176.300 0.013 0.000 1.141 9 M CA -0.813 54.504 55.300 0.028 0.000 0.816 9 M CB 1.136 33.748 32.600 0.020 0.000 1.704 9 M HN -0.046 nan 8.290 nan 0.000 0.497 10 E N 0.643 120.845 120.200 0.003 0.000 2.264 10 E HA 0.516 4.866 4.350 -0.000 0.000 0.260 10 E C -1.190 175.403 176.600 -0.012 0.000 0.961 10 E CA -0.694 55.706 56.400 0.000 0.000 0.834 10 E CB 1.429 31.131 29.700 0.004 0.000 1.230 10 E HN 0.466 nan 8.360 nan 0.000 0.412 11 I N 2.189 122.753 120.570 -0.010 0.000 2.312 11 I HA 0.119 4.289 4.170 -0.000 0.000 0.291 11 I C 0.639 176.750 176.117 -0.010 0.000 1.031 11 I CA -0.278 61.011 61.300 -0.018 0.000 1.293 11 I CB 0.231 38.222 38.000 -0.015 0.000 1.403 11 I HN 0.560 nan 8.210 nan 0.000 0.484 12 T N 3.780 118.327 114.554 -0.012 0.000 2.907 12 T HA 0.415 4.765 4.350 -0.000 0.000 0.284 12 T C -1.902 172.806 174.700 0.014 0.000 1.004 12 T CA -1.921 60.182 62.100 0.005 0.000 1.063 12 T CB 1.946 70.823 68.868 0.015 0.000 0.992 12 T HN 0.262 nan 8.240 nan 0.000 0.483 13 P HA 0.002 nan 4.420 nan 0.000 0.223 13 P C 1.335 178.661 177.300 0.042 0.000 1.144 13 P CA 0.960 64.074 63.100 0.024 0.000 0.783 13 P CB -0.152 31.560 31.700 0.020 0.000 0.771 14 A N -0.727 122.127 122.820 0.057 0.000 1.898 14 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 14 A C 2.069 179.734 177.584 0.135 0.000 1.183 14 A CA 1.028 53.123 52.037 0.096 0.000 0.622 14 A CB -1.305 17.760 19.000 0.109 0.000 0.824 14 A HN 0.125 nan 8.150 nan 0.000 0.444 15 I N -0.666 119.951 120.570 0.080 0.000 2.546 15 I HA -0.156 4.014 4.170 -0.000 0.000 0.255 15 I C 2.551 178.705 176.117 0.061 0.000 1.163 15 I CA 1.407 62.728 61.300 0.036 0.000 1.457 15 I CB -0.220 37.720 38.000 -0.099 0.000 1.092 15 I HN 0.391 nan 8.210 nan 0.000 0.434 16 R N 1.257 121.780 120.500 0.039 0.000 2.062 16 R HA -0.185 4.155 4.340 -0.000 0.000 0.229 16 R C 2.335 178.655 176.300 0.033 0.000 1.128 16 R CA 1.482 57.594 56.100 0.020 0.000 0.960 16 R CB -0.307 29.997 30.300 0.006 0.000 0.855 16 R HN 0.354 nan 8.270 nan 0.000 0.432 17 Q N -0.486 119.348 119.800 0.056 0.000 2.119 17 Q HA -0.248 4.092 4.340 -0.000 0.000 0.201 17 Q C 1.843 177.889 176.000 0.077 0.000 0.972 17 Q CA 1.897 57.733 55.803 0.055 0.000 0.847 17 Q CB -0.157 28.616 28.738 0.058 0.000 0.903 17 Q HN 0.573 nan 8.270 nan 0.000 0.433 18 H N -0.034 119.056 119.070 0.034 0.000 2.253 18 H HA -0.130 4.426 4.556 -0.000 0.000 0.296 18 H C 1.872 177.213 175.328 0.021 0.000 1.074 18 H CA 2.557 58.632 56.048 0.046 0.000 1.263 18 H CB -0.460 29.360 29.762 0.098 0.000 1.363 18 H HN 0.109 nan 8.280 nan 0.000 0.489 19 V N 1.053 120.907 119.914 -0.100 0.000 2.295 19 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 19 V C 2.845 178.870 176.094 -0.116 0.000 1.049 19 V CA 1.835 64.039 62.300 -0.160 0.000 1.024 19 V CB -1.512 30.281 31.823 -0.049 0.000 0.648 19 V HN 0.716 nan 8.190 nan 0.000 0.447 20 A N 1.584 124.369 122.820 -0.057 0.000 1.908 20 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 20 A C 1.980 179.538 177.584 -0.043 0.000 1.181 20 A CA 2.297 54.310 52.037 -0.039 0.000 0.627 20 A CB -0.900 18.089 19.000 -0.018 0.000 0.818 20 A HN 0.781 nan 8.150 nan 0.000 0.445 21 D N -0.896 119.476 120.400 -0.048 0.000 2.182 21 D HA -0.198 4.442 4.640 -0.000 0.000 0.201 21 D C 1.781 178.048 176.300 -0.055 0.000 0.986 21 D CA 1.252 55.229 54.000 -0.039 0.000 0.847 21 D CB -0.284 40.502 40.800 -0.024 0.000 0.942 21 D HN 0.302 nan 8.370 nan 0.000 0.467 22 R N 0.141 120.577 120.500 -0.107 0.000 2.148 22 R HA 0.109 4.449 4.340 -0.000 0.000 0.223 22 R C 2.417 178.692 176.300 -0.043 0.000 1.088 22 R CA 0.458 56.501 56.100 -0.095 0.000 0.985 22 R CB -0.566 29.630 30.300 -0.174 0.000 0.880 22 R HN 0.402 nan 8.270 nan 0.000 0.451 23 L N -0.027 121.171 121.223 -0.042 0.000 2.005 23 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 23 L C 2.596 179.475 176.870 0.014 0.000 1.072 23 L CA 1.484 56.317 54.840 -0.011 0.000 0.744 23 L CB -0.969 41.079 42.059 -0.018 0.000 0.895 23 L HN 0.063 nan 8.230 nan 0.000 0.433 24 A N -0.108 122.714 122.820 0.004 0.000 2.019 24 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 24 A C 2.450 180.047 177.584 0.021 0.000 1.164 24 A CA 1.563 53.606 52.037 0.010 0.000 0.644 24 A CB -0.440 18.561 19.000 0.002 0.000 0.805 24 A HN 0.295 nan 8.150 nan 0.000 0.449 25 K N -0.117 120.299 120.400 0.026 0.000 2.228 25 K HA 0.066 4.386 4.320 -0.000 0.000 0.202 25 K C 0.295 176.950 176.600 0.091 0.000 1.051 25 K CA 0.371 56.683 56.287 0.041 0.000 0.960 25 K CB -0.209 32.310 32.500 0.031 0.000 0.743 25 K HN 0.481 nan 8.250 nan 0.000 0.458 26 L N 2.593 123.897 121.223 0.134 0.000 2.650 26 L HA 0.049 4.389 4.340 -0.000 0.000 0.239 26 L C 1.669 178.660 176.870 0.202 0.000 1.412 26 L CA -0.106 54.919 54.840 0.308 0.000 1.219 26 L CB 0.063 42.288 42.059 0.278 0.000 1.534 26 L HN 0.123 nan 8.230 nan 0.000 0.430 27 E N 1.565 121.806 120.200 0.069 0.000 2.028 27 E HA -0.216 4.134 4.350 -0.000 0.000 0.190 27 E C 2.035 178.573 176.600 -0.102 0.000 0.984 27 E CA 1.297 57.690 56.400 -0.013 0.000 0.800 27 E CB 0.266 29.945 29.700 -0.036 0.000 0.758 27 E HN 0.627 nan 8.360 nan 0.000 0.448 28 K N -0.268 119.979 120.400 -0.256 0.000 2.218 28 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 28 K C 1.670 177.943 176.600 -0.545 0.000 1.046 28 K CA 1.795 57.793 56.287 -0.482 0.000 0.933 28 K CB -0.702 31.363 32.500 -0.724 0.000 0.728 28 K HN 0.166 nan 8.250 nan 0.000 0.454 29 W N 1.094 122.356 121.300 -0.063 0.000 2.640 29 W HA 0.173 4.833 4.660 -0.000 0.000 0.268 29 W C 0.683 177.129 176.519 -0.122 0.000 1.263 29 W CA -0.712 56.584 57.345 -0.081 0.000 1.344 29 W CB 0.102 29.531 29.460 -0.052 0.000 1.093 29 W HN 0.012 nan 8.180 nan 0.000 0.603 30 Q N 1.562 121.405 119.800 0.073 0.000 2.275 30 Q HA -0.055 4.285 4.340 -0.000 0.000 0.293 30 Q C 0.604 176.554 176.000 -0.084 0.000 1.129 30 Q CA 1.189 56.993 55.803 0.002 0.000 0.971 30 Q CB 1.150 29.888 28.738 -0.001 0.000 1.098 30 Q HN 0.198 nan 8.270 nan 0.000 0.386 31 T N 2.239 116.696 114.554 -0.161 0.000 3.421 31 T HA 0.011 4.361 4.350 -0.000 0.000 0.277 31 T C -0.193 174.403 174.700 -0.173 0.000 0.867 31 T CA 0.700 62.660 62.100 -0.232 0.000 0.957 31 T CB -0.004 68.637 68.868 -0.377 0.000 1.225 31 T HN 0.851 nan 8.240 nan 0.000 0.544 32 H N 0.238 119.333 119.070 0.041 0.000 4.959 32 H HA 0.782 5.338 4.556 -0.000 0.000 0.286 32 H C -0.666 174.679 175.328 0.029 0.000 1.272 32 H CA -0.380 55.687 56.048 0.031 0.000 0.338 32 H CB -0.590 29.190 29.762 0.030 0.000 1.461 32 H HN 0.170 nan 8.280 nan 0.000 0.496 33 L N 0.236 121.679 121.223 0.367 0.000 2.728 33 L HA -0.148 4.192 4.340 -0.000 0.000 0.527 33 L C -1.364 175.562 176.870 0.093 0.000 1.002 33 L CA 0.691 55.633 54.840 0.169 0.000 1.273 33 L CB -1.179 40.989 42.059 0.182 0.000 1.435 33 L HN 0.560 nan 8.230 nan 0.000 0.711 34 I N 3.739 124.340 120.570 0.051 0.000 2.466 34 I HA 0.439 4.609 4.170 -0.000 0.000 0.279 34 I C -0.200 175.937 176.117 0.033 0.000 1.033 34 I CA -0.698 60.626 61.300 0.039 0.000 1.123 34 I CB 1.508 39.527 38.000 0.032 0.000 1.237 34 I HN 0.694 nan 8.210 nan 0.000 0.460 35 N N 4.385 123.102 118.700 0.030 0.000 2.621 35 N HA -0.113 4.627 4.740 -0.000 0.000 0.269 35 N C -2.532 173.002 175.510 0.040 0.000 1.154 35 N CA 0.167 53.235 53.050 0.029 0.000 0.696 35 N CB -1.031 37.480 38.487 0.040 0.000 0.878 35 N HN 0.384 nan 8.380 nan 0.000 0.550 36 P HA 0.258 nan 4.420 nan 0.000 0.277 36 P C -0.652 176.660 177.300 0.021 0.000 1.240 36 P CA 0.213 63.330 63.100 0.029 0.000 0.798 36 P CB 0.930 32.635 31.700 0.007 0.000 0.979 37 H N 0.253 119.318 119.070 -0.008 0.000 2.759 37 H HA 0.561 5.117 4.556 -0.000 0.000 0.354 37 H C -0.884 174.438 175.328 -0.010 0.000 1.074 37 H CA -0.558 55.486 56.048 -0.008 0.000 1.226 37 H CB 0.821 30.579 29.762 -0.007 0.000 1.648 37 H HN 0.154 nan 8.280 nan 0.000 0.529 38 I N 5.247 125.876 120.570 0.098 0.000 2.465 38 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 38 I C -0.809 175.370 176.117 0.104 0.000 1.014 38 I CA -0.355 60.989 61.300 0.073 0.000 1.093 38 I CB 1.497 39.502 38.000 0.009 0.000 1.267 38 I HN 0.390 nan 8.210 nan 0.000 0.431 39 I N 6.244 126.861 120.570 0.079 0.000 2.603 39 I HA 0.546 4.716 4.170 -0.000 0.000 0.300 39 I C -0.797 175.345 176.117 0.040 0.000 1.017 39 I CA -0.467 60.873 61.300 0.066 0.000 1.098 39 I CB 1.544 39.575 38.000 0.052 0.000 1.279 39 I HN 0.268 nan 8.210 nan 0.000 0.437 40 L N 4.422 125.667 121.223 0.036 0.000 2.356 40 L HA 0.689 5.029 4.340 -0.000 0.000 0.277 40 L C -0.237 176.665 176.870 0.055 0.000 0.996 40 L CA -0.075 54.788 54.840 0.038 0.000 0.822 40 L CB 1.692 43.759 42.059 0.014 0.000 1.256 40 L HN 0.622 nan 8.230 nan 0.000 0.413 41 S N 1.634 117.377 115.700 0.072 0.000 2.823 41 S HA 0.705 5.175 4.470 -0.000 0.000 0.316 41 S C -1.019 173.640 174.600 0.098 0.000 1.116 41 S CA -0.911 57.328 58.200 0.065 0.000 0.911 41 S CB 2.415 65.635 63.200 0.034 0.000 1.276 41 S HN 0.506 nan 8.310 nan 0.000 0.565 42 K N 0.727 121.142 120.400 0.024 0.000 2.557 42 K HA 0.355 4.675 4.320 -0.000 0.000 0.261 42 K C -1.930 174.583 176.600 -0.144 0.000 0.932 42 K CA -0.271 55.963 56.287 -0.088 0.000 0.829 42 K CB 1.700 34.151 32.500 -0.082 0.000 1.358 42 K HN 0.765 nan 8.250 nan 0.000 0.430 43 E N 2.972 123.034 120.200 -0.230 0.000 2.369 43 E HA 0.267 4.617 4.350 -0.000 0.000 0.270 43 E C -2.158 174.309 176.600 -0.222 0.000 0.909 43 E CA -2.215 54.082 56.400 -0.171 0.000 0.775 43 E CB 2.245 31.877 29.700 -0.114 0.000 1.270 43 E HN 0.287 nan 8.360 nan 0.000 0.445 44 P HA -0.189 nan 4.420 nan 0.000 0.220 44 P C 1.029 178.242 177.300 -0.146 0.000 1.144 44 P CA 1.337 64.353 63.100 -0.139 0.000 0.800 44 P CB 0.294 31.942 31.700 -0.088 0.000 0.772 45 Q N -1.381 118.336 119.800 -0.139 0.000 2.425 45 Q HA 0.296 4.636 4.340 -0.000 0.000 0.204 45 Q C 0.752 176.663 176.000 -0.149 0.000 0.933 45 Q CA 0.434 56.167 55.803 -0.117 0.000 0.939 45 Q CB 0.270 28.959 28.738 -0.081 0.000 1.044 45 Q HN 0.191 nan 8.270 nan 0.000 0.513 46 G N -1.308 107.339 108.800 -0.256 0.000 2.339 46 G HA2 0.068 4.028 3.960 -0.000 0.000 0.275 46 G HA3 0.068 4.028 3.960 -0.000 0.000 0.275 46 G C -1.589 173.018 174.900 -0.487 0.000 1.323 46 G CA -1.041 43.875 45.100 -0.307 0.000 0.927 46 G HN 0.070 nan 8.290 nan 0.000 0.486 47 F N -0.532 119.418 119.950 -0.001 0.000 2.470 47 F HA 0.764 5.291 4.527 -0.000 0.000 0.329 47 F C 0.509 176.319 175.800 0.016 0.000 1.072 47 F CA -0.971 57.033 58.000 0.007 0.000 0.989 47 F CB 2.395 41.401 39.000 0.010 0.000 1.193 47 F HN 0.287 nan 8.300 nan 0.000 0.481 48 V N 1.392 121.414 119.914 0.180 0.000 2.735 48 V HA 0.841 4.961 4.120 -0.000 0.000 0.310 48 V C -0.793 175.356 176.094 0.092 0.000 1.061 48 V CA -0.886 61.478 62.300 0.107 0.000 0.913 48 V CB 1.806 33.661 31.823 0.053 0.000 1.005 48 V HN 0.912 nan 8.190 nan 0.000 0.428 49 A N 3.049 125.910 122.820 0.068 0.000 2.353 49 A HA 0.829 5.149 4.320 -0.000 0.000 0.299 49 A C -1.264 176.339 177.584 0.031 0.000 1.089 49 A CA -0.522 51.542 52.037 0.045 0.000 0.736 49 A CB 1.161 20.182 19.000 0.034 0.000 1.195 49 A HN 0.811 nan 8.150 nan 0.000 0.447 50 D N 0.552 120.969 120.400 0.027 0.000 2.342 50 D HA 0.767 5.407 4.640 -0.000 0.000 0.243 50 D C -0.245 176.069 176.300 0.023 0.000 1.019 50 D CA 0.209 54.221 54.000 0.020 0.000 0.864 50 D CB 2.031 42.841 40.800 0.018 0.000 1.315 50 D HN 0.853 nan 8.370 nan 0.000 0.468 51 A N 0.906 123.735 122.820 0.015 0.000 2.520 51 A HA 0.759 5.079 4.320 -0.000 0.000 0.298 51 A C -1.043 176.549 177.584 0.015 0.000 1.051 51 A CA -0.653 51.396 52.037 0.020 0.000 0.690 51 A CB 1.644 20.646 19.000 0.004 0.000 1.281 51 A HN 0.401 nan 8.150 nan 0.000 0.402 52 T N 2.810 117.382 114.554 0.031 0.000 2.881 52 T HA 0.644 4.994 4.350 -0.000 0.000 0.290 52 T C -0.750 173.966 174.700 0.026 0.000 1.000 52 T CA -0.349 61.762 62.100 0.018 0.000 0.978 52 T CB 1.019 69.895 68.868 0.013 0.000 0.997 52 T HN 0.505 nan 8.240 nan 0.000 0.443 53 I N 2.852 123.425 120.570 0.004 0.000 2.533 53 I HA 0.441 4.611 4.170 -0.000 0.000 0.290 53 I C -0.820 175.284 176.117 -0.022 0.000 1.056 53 I CA -1.087 60.214 61.300 0.003 0.000 1.057 53 I CB 1.994 39.995 38.000 0.003 0.000 1.240 53 I HN 0.527 nan 8.210 nan 0.000 0.423 54 N N 4.044 122.734 118.700 -0.016 0.000 2.421 54 N HA 0.586 5.326 4.740 -0.000 0.000 0.285 54 N C 0.035 175.509 175.510 -0.060 0.000 1.027 54 N CA -0.319 52.709 53.050 -0.036 0.000 0.918 54 N CB 2.276 40.755 38.487 -0.014 0.000 1.152 54 N HN 0.753 nan 8.380 nan 0.000 0.485 55 T N -2.360 112.122 114.554 -0.120 0.000 2.907 55 T HA 0.523 4.873 4.350 -0.000 0.000 0.290 55 T C -2.227 172.412 174.700 -0.101 0.000 1.066 55 T CA -1.832 60.164 62.100 -0.172 0.000 1.012 55 T CB 2.225 70.755 68.868 -0.564 0.000 1.184 55 T HN 0.035 nan 8.240 nan 0.000 0.522 56 P HA 0.161 nan 4.420 nan 0.000 0.234 56 P C 0.474 177.768 177.300 -0.010 0.000 1.167 56 P CA 0.517 63.615 63.100 -0.005 0.000 0.763 56 P CB 0.047 31.769 31.700 0.037 0.000 0.835 57 N N -0.631 118.041 118.700 -0.046 0.000 2.291 57 N HA 0.293 5.033 4.740 -0.000 0.000 0.244 57 N C 0.576 176.056 175.510 -0.050 0.000 1.216 57 N CA 0.352 53.390 53.050 -0.020 0.000 0.879 57 N CB 1.466 39.973 38.487 0.034 0.000 1.167 57 N HN 0.113 nan 8.380 nan 0.000 0.515 58 G N 0.013 108.766 108.800 -0.077 0.000 2.315 58 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.296 58 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.296 58 G C -1.798 173.043 174.900 -0.097 0.000 1.289 58 G CA -0.798 44.261 45.100 -0.068 0.000 0.996 58 G HN -0.036 nan 8.290 nan 0.000 0.487 59 V N 0.046 119.918 119.914 -0.071 0.000 2.841 59 V HA 0.782 4.902 4.120 -0.000 0.000 0.310 59 V C -0.046 176.016 176.094 -0.053 0.000 1.090 59 V CA -0.722 61.538 62.300 -0.067 0.000 0.930 59 V CB 1.639 33.437 31.823 -0.041 0.000 1.014 59 V HN 0.814 nan 8.190 nan 0.000 0.425 60 L N 3.275 124.467 121.223 -0.052 0.000 2.319 60 L HA 0.913 5.253 4.340 -0.000 0.000 0.267 60 L C -0.790 176.063 176.870 -0.027 0.000 1.011 60 L CA -0.852 53.965 54.840 -0.037 0.000 0.818 60 L CB 2.147 44.183 42.059 -0.038 0.000 1.316 60 L HN 0.398 nan 8.230 nan 0.000 0.432 61 V N 0.282 120.182 119.914 -0.024 0.000 2.971 61 V HA 0.945 5.065 4.120 -0.000 0.000 0.309 61 V C -0.704 175.377 176.094 -0.022 0.000 1.130 61 V CA -0.603 61.686 62.300 -0.018 0.000 0.964 61 V CB 1.839 33.654 31.823 -0.013 0.000 1.029 61 V HN 0.898 nan 8.190 nan 0.000 0.427 62 A N 2.224 125.034 122.820 -0.018 0.000 2.574 62 A HA 0.960 5.280 4.320 -0.000 0.000 0.297 62 A C -0.789 176.790 177.584 -0.008 0.000 1.062 62 A CA -0.492 51.533 52.037 -0.020 0.000 0.686 62 A CB 2.109 21.087 19.000 -0.036 0.000 1.285 62 A HN 0.881 nan 8.150 nan 0.000 0.403 63 S N -0.555 115.144 115.700 -0.002 0.000 2.579 63 S HA 0.918 5.388 4.470 -0.000 0.000 0.272 63 S C -0.200 174.411 174.600 0.018 0.000 1.141 63 S CA -0.249 57.957 58.200 0.010 0.000 0.843 63 S CB 2.057 65.264 63.200 0.011 0.000 1.122 63 S HN 1.859 nan 8.310 nan 0.000 0.468 64 G N 0.279 109.099 108.800 0.034 0.000 2.659 64 G HA2 0.670 4.630 3.960 -0.000 0.000 0.296 64 G HA3 0.670 4.630 3.960 -0.000 0.000 0.296 64 G C -1.291 173.654 174.900 0.075 0.000 1.369 64 G CA -0.842 44.290 45.100 0.054 0.000 0.937 64 G HN 0.505 nan 8.290 nan 0.000 0.485 65 K N 0.960 121.419 120.400 0.099 0.000 3.257 65 K HA 0.113 4.433 4.320 -0.000 0.000 0.196 65 K C -0.398 176.282 176.600 0.132 0.000 1.089 65 K CA -0.590 55.756 56.287 0.098 0.000 0.959 65 K CB 0.668 33.199 32.500 0.052 0.000 0.719 65 K HN 0.677 nan 8.250 nan 0.000 0.446 66 H N 1.705 120.822 119.070 0.078 0.000 2.615 66 H HA 0.094 4.650 4.556 -0.000 0.000 0.363 66 H C 0.703 176.115 175.328 0.141 0.000 1.148 66 H CA 0.721 56.822 56.048 0.087 0.000 1.401 66 H CB 1.101 30.910 29.762 0.079 0.000 1.461 66 H HN 0.252 nan 8.280 nan 0.000 0.588 67 E N 1.548 121.544 120.200 -0.340 0.000 2.204 67 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 67 E C -0.062 176.686 176.600 0.247 0.000 0.990 67 E CA 0.794 57.149 56.400 -0.075 0.000 0.821 67 E CB 0.130 29.712 29.700 -0.196 0.000 0.750 67 E HN 0.441 nan 8.360 nan 0.000 0.477 68 D N 0.214 120.778 120.400 0.273 0.000 2.274 68 D HA 0.051 4.691 4.640 -0.000 0.000 0.239 68 D C 0.838 177.232 176.300 0.157 0.000 1.104 68 D CA -0.160 53.999 54.000 0.266 0.000 0.840 68 D CB 1.005 41.981 40.800 0.294 0.000 1.100 68 D HN -0.159 nan 8.370 nan 0.000 0.477 69 M N 3.894 123.338 119.600 -0.260 0.000 2.089 69 M HA -0.287 4.193 4.480 -0.000 0.000 0.257 69 M C 0.754 176.943 176.300 -0.186 0.000 1.071 69 M CA 1.780 56.822 55.300 -0.429 0.000 1.096 69 M CB -0.155 31.875 32.600 -0.951 0.000 1.330 69 M HN 0.626 nan 8.290 nan 0.000 0.403 70 Y N 0.152 120.343 120.300 -0.182 0.000 2.242 70 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 70 Y C 2.547 178.403 175.900 -0.075 0.000 1.137 70 Y CA 2.067 60.070 58.100 -0.162 0.000 1.181 70 Y CB -0.786 37.537 38.460 -0.229 0.000 0.989 70 Y HN 0.316 nan 8.280 nan 0.000 0.527 71 T N -0.306 114.324 114.554 0.126 0.000 2.746 71 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 71 T C 2.201 176.924 174.700 0.038 0.000 1.039 71 T CA 1.182 63.304 62.100 0.037 0.000 1.142 71 T CB -0.569 68.282 68.868 -0.027 0.000 0.866 71 T HN 0.446 nan 8.240 nan 0.000 0.444 72 A N 1.251 124.137 122.820 0.111 0.000 1.877 72 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 72 A C 2.257 179.874 177.584 0.055 0.000 1.186 72 A CA 1.320 53.421 52.037 0.106 0.000 0.620 72 A CB -0.812 18.274 19.000 0.143 0.000 0.822 72 A HN 0.504 nan 8.150 nan 0.000 0.443 73 I N -0.237 120.354 120.570 0.035 0.000 2.226 73 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 73 I C 2.309 178.469 176.117 0.071 0.000 1.100 73 I CA 1.741 63.062 61.300 0.036 0.000 1.374 73 I CB -0.486 37.522 38.000 0.013 0.000 1.057 73 I HN 0.414 nan 8.210 nan 0.000 0.413 74 N N 0.009 118.783 118.700 0.122 0.000 2.188 74 N HA -0.179 4.561 4.740 -0.000 0.000 0.184 74 N C 1.899 177.424 175.510 0.026 0.000 1.018 74 N CA 0.817 53.939 53.050 0.120 0.000 0.858 74 N CB 0.132 38.715 38.487 0.159 0.000 0.989 74 N HN 0.263 nan 8.380 nan 0.000 0.426 75 E N 0.855 121.060 120.200 0.008 0.000 2.047 75 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 75 E C 2.106 178.697 176.600 -0.016 0.000 0.987 75 E CA 0.517 56.908 56.400 -0.015 0.000 0.799 75 E CB -0.287 29.405 29.700 -0.013 0.000 0.752 75 E HN 0.366 nan 8.360 nan 0.000 0.449 76 L N 1.042 122.263 121.223 -0.003 0.000 1.956 76 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 76 L C 2.377 179.221 176.870 -0.043 0.000 1.073 76 L CA 1.724 56.556 54.840 -0.014 0.000 0.762 76 L CB -0.438 41.620 42.059 -0.001 0.000 0.889 76 L HN 0.043 nan 8.230 nan 0.000 0.433 77 I N 0.750 121.291 120.570 -0.048 0.000 2.423 77 I HA -0.314 3.856 4.170 -0.000 0.000 0.254 77 I C 2.272 178.315 176.117 -0.122 0.000 1.151 77 I CA 1.580 62.829 61.300 -0.086 0.000 1.421 77 I CB -0.906 37.042 38.000 -0.088 0.000 1.079 77 I HN 0.605 nan 8.210 nan 0.000 0.431 78 N N 1.784 120.429 118.700 -0.091 0.000 2.149 78 N HA -0.240 4.500 4.740 -0.000 0.000 0.188 78 N C 1.654 177.085 175.510 -0.131 0.000 1.019 78 N CA 1.680 54.669 53.050 -0.103 0.000 0.857 78 N CB -0.163 38.288 38.487 -0.060 0.000 0.997 78 N HN 0.207 nan 8.380 nan 0.000 0.426 79 K N -0.138 120.201 120.400 -0.103 0.000 2.155 79 K HA 0.133 4.453 4.320 -0.000 0.000 0.203 79 K C 1.934 178.448 176.600 -0.145 0.000 1.052 79 K CA 0.731 56.957 56.287 -0.101 0.000 0.948 79 K CB -0.090 32.374 32.500 -0.060 0.000 0.728 79 K HN 0.201 nan 8.250 nan 0.000 0.448 80 L N 0.651 121.776 121.223 -0.164 0.000 2.017 80 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 80 L C 2.511 179.162 176.870 -0.365 0.000 1.073 80 L CA 1.445 56.166 54.840 -0.198 0.000 0.745 80 L CB -0.398 41.561 42.059 -0.165 0.000 0.894 80 L HN 0.291 nan 8.230 nan 0.000 0.432 81 E N 0.167 120.066 120.200 -0.502 0.000 2.051 81 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 81 E C 2.418 178.540 176.600 -0.797 0.000 0.991 81 E CA 1.027 56.850 56.400 -0.962 0.000 0.799 81 E CB 0.074 29.344 29.700 -0.716 0.000 0.748 81 E HN 0.253 nan 8.360 nan 0.000 0.449 82 R N 0.135 120.408 120.500 -0.378 0.000 2.152 82 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 82 R C 2.308 178.515 176.300 -0.155 0.000 1.117 82 R CA 1.199 57.181 56.100 -0.197 0.000 0.981 82 R CB 0.000 30.237 30.300 -0.106 0.000 0.870 82 R HN 0.337 nan 8.270 nan 0.000 0.451 83 Q N -0.056 119.635 119.800 -0.183 0.000 2.096 83 Q HA -0.067 4.273 4.340 -0.000 0.000 0.197 83 Q C 2.140 178.091 176.000 -0.081 0.000 0.964 83 Q CA 0.989 56.729 55.803 -0.105 0.000 0.838 83 Q CB 0.055 28.738 28.738 -0.090 0.000 0.906 83 Q HN 0.267 nan 8.270 nan 0.000 0.444 84 L N 0.543 121.675 121.223 -0.151 0.000 2.191 84 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 84 L C 1.967 178.988 176.870 0.251 0.000 1.103 84 L CA 0.926 55.789 54.840 0.037 0.000 0.769 84 L CB -0.354 41.732 42.059 0.044 0.000 0.908 84 L HN 0.268 nan 8.230 nan 0.000 0.438 85 N N -0.178 118.639 118.700 0.196 0.000 2.120 85 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 85 N C 1.780 177.352 175.510 0.103 0.000 1.024 85 N CA 0.914 54.172 53.050 0.346 0.000 0.852 85 N CB 0.179 38.833 38.487 0.277 0.000 1.003 85 N HN 0.096 nan 8.380 nan 0.000 0.424 86 K N 0.328 120.738 120.400 0.016 0.000 2.365 86 K HA -0.006 4.314 4.320 -0.000 0.000 0.199 86 K C 1.759 178.162 176.600 -0.328 0.000 1.045 86 K CA 0.309 56.563 56.287 -0.055 0.000 0.962 86 K CB -0.048 32.456 32.500 0.006 0.000 0.759 86 K HN 0.351 nan 8.250 nan 0.000 0.469 87 L N 0.810 121.885 121.223 -0.246 0.000 2.093 87 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 87 L C 2.347 178.847 176.870 -0.616 0.000 1.085 87 L CA 1.279 55.911 54.840 -0.348 0.000 0.755 87 L CB -0.204 41.846 42.059 -0.014 0.000 0.904 87 L HN 0.205 nan 8.230 nan 0.000 0.435 88 Q N -1.532 118.081 119.800 -0.312 0.000 2.311 88 Q HA -0.042 4.298 4.340 -0.000 0.000 0.203 88 Q C -0.112 175.834 176.000 -0.091 0.000 0.954 88 Q CA 0.110 55.826 55.803 -0.146 0.000 0.885 88 Q CB 0.141 28.857 28.738 -0.038 0.000 0.963 88 Q HN 0.479 nan 8.270 nan 0.000 0.471 89 H N -0.512 118.596 119.070 0.064 0.000 1.452 89 H HA -0.169 4.387 4.556 -0.000 0.000 0.090 89 H C 0.032 175.382 175.328 0.036 0.000 2.273 89 H CA 1.066 57.142 56.048 0.047 0.000 1.901 89 H CB -0.689 29.096 29.762 0.037 0.000 2.257 89 H HN 0.048 nan 8.280 nan 0.000 0.961 90 K N 0.000 120.510 120.400 0.184 0.000 2.780 90 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 90 K CA 0.000 56.344 56.287 0.095 0.000 0.838 90 K CB 0.000 32.541 32.500 0.068 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543