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 3hty_1_H DATA FIRST_RESID 23 DATA SEQUENCE ASIVGSWVEP VPGLEGQVQG IKXEEGGVAS SVNXATLVYE SWKQEGTKLI DATA SEQUENCE LTGKSIGNGQ TIEFVDTXDI KRLTADSLVL DNQGXEIRYA KQK 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.634 177.584 0.083 0.000 1.274 23 A CA 0.000 52.079 52.037 0.070 0.000 0.836 23 A CB 0.000 19.053 19.000 0.088 0.000 0.831 24 S N 0.714 116.471 115.700 0.096 0.000 2.585 24 S HA 0.560 5.030 4.470 0.000 0.000 0.277 24 S C 0.886 175.580 174.600 0.157 0.000 1.241 24 S CA -0.229 58.035 58.200 0.108 0.000 1.041 24 S CB 0.784 64.038 63.200 0.090 0.000 0.987 24 S HN 1.066 nan 8.310 nan 0.000 0.512 25 I N 4.091 124.733 120.570 0.120 0.000 3.251 25 I HA 0.146 4.316 4.170 0.000 0.000 0.277 25 I C -0.124 176.036 176.117 0.072 0.000 1.268 25 I CA 0.193 61.559 61.300 0.109 0.000 1.449 25 I CB 0.251 38.188 38.000 -0.104 0.000 1.083 25 I HN 0.383 nan 8.210 nan 0.000 0.464 26 V N 2.519 122.426 119.914 -0.010 0.000 2.529 26 V HA 0.454 4.574 4.120 0.000 0.000 0.292 26 V C 0.639 176.657 176.094 -0.125 0.000 1.028 26 V CA 0.797 63.045 62.300 -0.087 0.000 1.074 26 V CB -0.194 31.654 31.823 0.041 0.000 0.958 26 V HN 0.576 nan 8.190 nan 0.000 0.481 27 G N 3.975 112.627 108.800 -0.247 0.000 2.369 27 G HA2 0.182 4.142 3.960 0.000 0.000 0.293 27 G HA3 0.182 4.142 3.960 0.000 0.000 0.293 27 G C -0.928 173.619 174.900 -0.588 0.000 1.301 27 G CA -0.617 44.222 45.100 -0.436 0.000 0.913 27 G HN 0.611 nan 8.290 nan 0.000 0.540 28 S N -0.196 115.115 115.700 -0.647 0.000 2.442 28 S HA 0.629 5.099 4.470 0.000 0.000 0.297 28 S C -1.210 172.990 174.600 -0.667 0.000 1.131 28 S CA -0.180 57.724 58.200 -0.494 0.000 1.092 28 S CB 0.624 63.658 63.200 -0.277 0.000 0.998 28 S HN 0.449 nan 8.310 nan 0.000 0.478 29 W N 3.130 124.300 121.300 -0.215 0.000 2.411 29 W HA 0.596 5.256 4.660 0.000 0.000 0.317 29 W C -0.264 176.190 176.519 -0.108 0.000 1.030 29 W CA -0.800 56.417 57.345 -0.215 0.000 1.239 29 W CB 1.239 30.415 29.460 -0.473 0.000 1.304 29 W HN 0.522 nan 8.180 nan 0.000 0.437 30 V N 0.239 120.350 119.914 0.328 0.000 3.102 30 V HA 0.800 4.920 4.120 0.000 0.000 0.312 30 V C -0.643 175.641 176.094 0.317 0.000 1.135 30 V CA -1.304 61.186 62.300 0.317 0.000 1.022 30 V CB 1.984 33.882 31.823 0.125 0.000 1.056 30 V HN 0.619 nan 8.190 nan 0.000 0.436 31 E N 1.076 121.396 120.200 0.199 0.000 2.416 31 E HA 0.713 5.063 4.350 0.000 0.000 0.273 31 E C -3.188 173.442 176.600 0.050 0.000 0.935 31 E CA -2.490 53.950 56.400 0.067 0.000 0.784 31 E CB 2.188 31.864 29.700 -0.040 0.000 1.301 31 E HN 0.473 nan 8.360 nan 0.000 0.454 32 P HA 0.016 nan 4.420 nan 0.000 0.269 32 P C -0.615 176.696 177.300 0.020 0.000 1.209 32 P CA -0.374 62.737 63.100 0.019 0.000 0.776 32 P CB 0.566 32.271 31.700 0.007 0.000 0.876 33 V N 5.369 125.296 119.914 0.022 0.000 2.389 33 V HA 0.185 4.305 4.120 0.000 0.000 0.264 33 V C -1.756 174.346 176.094 0.013 0.000 1.049 33 V CA -1.581 60.733 62.300 0.022 0.000 0.932 33 V CB 0.425 32.263 31.823 0.026 0.000 1.011 33 V HN 0.585 nan 8.190 nan 0.000 0.475 34 P HA 0.168 nan 4.420 nan 0.000 0.265 34 P C 0.979 178.282 177.300 0.006 0.000 1.193 34 P CA 1.107 64.209 63.100 0.004 0.000 0.765 34 P CB 0.955 32.655 31.700 0.000 0.000 0.823 35 G N 2.506 111.309 108.800 0.004 0.000 2.253 35 G HA2 -0.235 3.725 3.960 0.000 0.000 0.251 35 G HA3 -0.235 3.725 3.960 0.000 0.000 0.251 35 G C -0.075 174.829 174.900 0.006 0.000 0.998 35 G CA -0.094 45.009 45.100 0.004 0.000 0.621 35 G HN 0.510 nan 8.290 nan 0.000 0.524 36 L N 1.593 122.821 121.223 0.008 0.000 2.356 36 L HA 0.441 4.781 4.340 0.000 0.000 0.264 36 L C 0.483 177.358 176.870 0.008 0.000 1.029 36 L CA -0.599 54.246 54.840 0.009 0.000 0.897 36 L CB 1.461 43.527 42.059 0.012 0.000 1.256 36 L HN 0.297 nan 8.230 nan 0.000 0.444 37 E N 2.058 122.262 120.200 0.006 0.000 2.414 37 E HA 0.183 4.533 4.350 0.000 0.000 0.263 37 E C 1.147 177.751 176.600 0.006 0.000 1.000 37 E CA 1.046 57.449 56.400 0.005 0.000 0.914 37 E CB 0.609 30.311 29.700 0.004 0.000 0.948 37 E HN 0.768 nan 8.360 nan 0.000 0.444 38 G N 3.323 112.127 108.800 0.006 0.000 2.176 38 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 38 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 38 G C -0.068 174.837 174.900 0.008 0.000 0.979 38 G CA 0.252 45.356 45.100 0.006 0.000 0.641 38 G HN 0.534 nan 8.290 nan 0.000 0.530 39 Q N -0.384 119.423 119.800 0.012 0.000 2.375 39 Q HA 0.671 5.011 4.340 0.000 0.000 0.271 39 Q C -0.101 175.912 176.000 0.022 0.000 1.074 39 Q CA -0.535 55.278 55.803 0.016 0.000 0.808 39 Q CB 3.191 31.939 28.738 0.017 0.000 1.327 39 Q HN 0.826 nan 8.270 nan 0.000 0.441 40 V N -0.996 118.934 119.914 0.027 0.000 3.126 40 V HA 0.761 4.881 4.120 0.000 0.000 0.314 40 V C -1.197 174.929 176.094 0.053 0.000 1.138 40 V CA -0.802 61.522 62.300 0.040 0.000 1.034 40 V CB 2.062 33.909 31.823 0.040 0.000 1.075 40 V HN 0.922 nan 8.190 nan 0.000 0.442 41 Q N 1.088 120.935 119.800 0.079 0.000 2.418 41 Q HA 0.913 5.253 4.340 0.000 0.000 0.282 41 Q C -0.413 175.675 176.000 0.148 0.000 1.044 41 Q CA -0.363 55.498 55.803 0.097 0.000 0.813 41 Q CB 2.384 31.178 28.738 0.093 0.000 1.428 41 Q HN 1.752 nan 8.270 nan 0.000 0.402 42 G N 0.808 109.690 108.800 0.136 0.000 2.399 42 G HA2 0.378 4.338 3.960 0.000 0.000 0.256 42 G HA3 0.378 4.338 3.960 0.000 0.000 0.256 42 G C -1.759 173.137 174.900 -0.007 0.000 1.236 42 G CA -0.781 44.399 45.100 0.133 0.000 0.914 42 G HN 0.596 nan 8.290 nan 0.000 0.482 43 I N 0.897 121.374 120.570 -0.155 0.000 2.533 43 I HA 0.471 4.641 4.170 0.000 0.000 0.290 43 I C 0.008 176.031 176.117 -0.156 0.000 1.056 43 I CA -0.691 60.478 61.300 -0.218 0.000 1.057 43 I CB 2.340 40.047 38.000 -0.488 0.000 1.240 43 I HN 0.603 nan 8.210 nan 0.000 0.423 47 E N -0.646 119.713 120.200 0.265 0.000 2.398 47 E HA 0.381 4.731 4.350 0.000 0.000 0.263 47 E C 0.901 177.591 176.600 0.149 0.000 1.046 47 E CA 1.333 57.873 56.400 0.234 0.000 0.908 47 E CB 0.976 30.758 29.700 0.136 0.000 0.963 47 E HN 0.913 nan 8.360 nan 0.000 0.431 48 G N 1.664 110.501 108.800 0.061 0.000 2.175 48 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 48 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 48 G C 1.179 176.034 174.900 -0.075 0.000 0.982 48 G CA 0.583 45.679 45.100 -0.007 0.000 0.641 48 G HN 1.898 nan 8.290 nan 0.000 0.527 49 G N -2.103 106.596 108.800 -0.168 0.000 2.184 49 G HA2 -0.070 3.890 3.960 0.000 0.000 0.264 49 G HA3 -0.070 3.890 3.960 0.000 0.000 0.264 49 G C 0.591 175.425 174.900 -0.111 0.000 0.975 49 G CA 0.744 45.569 45.100 -0.459 0.000 0.642 49 G HN 1.683 nan 8.290 nan 0.000 0.536 50 V N 1.095 121.089 119.914 0.133 0.000 2.555 50 V HA 0.607 4.727 4.120 0.000 0.000 0.286 50 V C 0.793 177.111 176.094 0.373 0.000 1.044 50 V CA 0.419 62.835 62.300 0.194 0.000 1.026 50 V CB 1.251 33.152 31.823 0.129 0.000 0.981 50 V HN 1.194 nan 8.190 nan 0.000 0.480 51 A N 4.419 127.434 122.820 0.324 0.000 2.374 51 A HA 0.948 5.268 4.320 0.000 0.000 0.317 51 A C -0.195 177.505 177.584 0.193 0.000 1.094 51 A CA -0.344 51.857 52.037 0.274 0.000 0.765 51 A CB 1.908 21.103 19.000 0.326 0.000 1.268 51 A HN 1.061 nan 8.150 nan 0.000 0.438 52 S N 0.248 116.033 115.700 0.142 0.000 2.564 52 S HA 0.724 5.194 4.470 0.000 0.000 0.274 52 S C -0.450 174.239 174.600 0.148 0.000 1.124 52 S CA -0.588 57.699 58.200 0.145 0.000 0.869 52 S CB 1.354 64.609 63.200 0.090 0.000 1.105 52 S HN 0.746 nan 8.310 nan 0.000 0.472 53 S N 0.905 116.721 115.700 0.193 0.000 2.565 53 S HA 0.484 4.954 4.470 0.000 0.000 0.276 53 S C -0.365 174.299 174.600 0.107 0.000 1.326 53 S CA -0.596 57.727 58.200 0.205 0.000 1.045 53 S CB 0.762 64.106 63.200 0.240 0.000 0.918 53 S HN 0.637 nan 8.310 nan 0.000 0.505 54 V N 5.047 125.012 119.914 0.085 0.000 2.328 54 V HA 0.368 4.488 4.120 0.000 0.000 0.278 54 V C 0.353 176.487 176.094 0.066 0.000 1.021 54 V CA -0.524 61.808 62.300 0.053 0.000 0.838 54 V CB 0.380 32.218 31.823 0.025 0.000 0.999 54 V HN 1.048 nan 8.190 nan 0.000 0.447 58 T N 0.287 114.866 114.554 0.042 0.000 2.821 58 T HA 0.111 4.461 4.350 0.000 0.000 0.267 58 T C 0.488 175.209 174.700 0.035 0.000 1.046 58 T CA 1.476 63.596 62.100 0.034 0.000 1.139 58 T CB -0.200 68.685 68.868 0.028 0.000 0.871 58 T HN 0.227 nan 8.240 nan 0.000 0.454 59 L N 2.365 123.616 121.223 0.046 0.000 2.264 59 L HA 0.466 4.806 4.340 0.000 0.000 0.289 59 L C -0.961 175.931 176.870 0.036 0.000 1.044 59 L CA -0.576 54.281 54.840 0.028 0.000 0.807 59 L CB 1.169 43.254 42.059 0.045 0.000 1.192 59 L HN -0.116 nan 8.230 nan 0.000 0.425 60 V N 6.502 126.408 119.914 -0.014 0.000 2.304 60 V HA 0.302 4.422 4.120 0.000 0.000 0.278 60 V C -0.535 175.519 176.094 -0.068 0.000 1.018 60 V CA -0.692 61.612 62.300 0.006 0.000 0.814 60 V CB 0.517 32.342 31.823 0.003 0.000 1.021 60 V HN 0.516 nan 8.190 nan 0.000 0.440 61 Y N 2.637 123.009 120.300 0.120 0.000 2.336 61 Y HA 0.224 4.774 4.550 0.000 0.000 0.331 61 Y C 1.383 177.309 175.900 0.044 0.000 1.211 61 Y CA 0.238 58.402 58.100 0.108 0.000 1.346 61 Y CB 1.213 39.758 38.460 0.142 0.000 1.271 61 Y HN 0.643 nan 8.280 nan 0.000 0.538 62 E N 0.290 120.579 120.200 0.147 0.000 2.441 62 E HA 0.120 4.470 4.350 0.000 0.000 0.207 62 E C -0.321 176.349 176.600 0.116 0.000 0.803 62 E CA 0.347 56.794 56.400 0.077 0.000 1.240 62 E CB 0.768 30.450 29.700 -0.030 0.000 1.233 62 E HN 0.532 nan 8.360 nan 0.000 0.590 63 S N 0.013 115.802 115.700 0.149 0.000 2.625 63 S HA 0.610 5.080 4.470 0.000 0.000 0.271 63 S C -1.759 173.005 174.600 0.274 0.000 1.161 63 S CA -1.083 57.211 58.200 0.158 0.000 0.820 63 S CB 1.626 64.836 63.200 0.017 0.000 1.137 63 S HN 0.321 nan 8.310 nan 0.000 0.470 64 W N 0.528 121.853 121.300 0.042 0.000 3.118 64 W HA 0.815 5.475 4.660 0.000 0.000 0.328 64 W C -1.943 174.590 176.519 0.024 0.000 1.239 64 W CA -0.820 56.548 57.345 0.037 0.000 1.176 64 W CB 1.197 30.671 29.460 0.023 0.000 1.433 64 W HN 1.088 nan 8.180 nan 0.000 0.562 65 K N 2.043 122.452 120.400 0.014 0.000 2.561 65 K HA 0.183 4.503 4.320 0.000 0.000 0.254 65 K C -1.631 175.014 176.600 0.075 0.000 0.942 65 K CA -0.357 55.796 56.287 -0.222 0.000 0.818 65 K CB 2.868 35.253 32.500 -0.191 0.000 1.306 65 K HN 0.643 nan 8.250 nan 0.000 0.435 66 Q N 3.024 122.882 119.800 0.096 0.000 2.257 66 Q HA 0.235 4.575 4.340 0.000 0.000 0.255 66 Q C -1.236 174.797 176.000 0.056 0.000 0.920 66 Q CA -0.328 55.565 55.803 0.150 0.000 0.927 66 Q CB 1.325 30.209 28.738 0.243 0.000 1.229 66 Q HN 0.526 nan 8.270 nan 0.000 0.433 67 E N 3.270 123.499 120.200 0.048 0.000 2.235 67 E HA 0.368 4.718 4.350 0.000 0.000 0.252 67 E C 0.017 176.634 176.600 0.028 0.000 0.886 67 E CA -0.100 56.315 56.400 0.025 0.000 0.767 67 E CB 1.460 31.170 29.700 0.016 0.000 1.205 67 E HN 1.013 nan 8.360 nan 0.000 0.421 68 G N 2.678 111.493 108.800 0.025 0.000 2.583 68 G HA2 -0.412 3.548 3.960 0.000 0.000 0.292 68 G HA3 -0.412 3.548 3.960 0.000 0.000 0.292 68 G C 0.898 175.814 174.900 0.026 0.000 1.203 68 G CA 0.582 45.695 45.100 0.022 0.000 0.987 68 G HN 0.620 nan 8.290 nan 0.000 0.554 69 T N -0.739 113.826 114.554 0.019 0.000 3.188 69 T HA 0.464 4.814 4.350 0.000 0.000 0.250 69 T C 0.614 175.322 174.700 0.015 0.000 1.077 69 T CA 0.886 62.994 62.100 0.013 0.000 0.967 69 T CB 0.161 69.032 68.868 0.005 0.000 1.006 69 T HN 0.505 nan 8.240 nan 0.000 0.552 70 K N 1.359 121.775 120.400 0.026 0.000 2.110 70 K HA 0.575 4.895 4.320 0.000 0.000 0.263 70 K C -0.960 175.671 176.600 0.052 0.000 0.975 70 K CA -0.987 55.319 56.287 0.032 0.000 0.895 70 K CB 2.167 34.686 32.500 0.032 0.000 1.060 70 K HN 0.173 nan 8.250 nan 0.000 0.448 71 L N 3.373 124.630 121.223 0.056 0.000 2.333 71 L HA 0.485 4.825 4.340 0.000 0.000 0.280 71 L C -0.940 175.996 176.870 0.109 0.000 1.004 71 L CA -0.439 54.457 54.840 0.093 0.000 0.820 71 L CB 1.046 43.137 42.059 0.053 0.000 1.247 71 L HN 0.525 nan 8.230 nan 0.000 0.416 72 I N 6.179 126.833 120.570 0.140 0.000 2.336 72 I HA 0.390 4.560 4.170 0.000 0.000 0.292 72 I C -0.739 175.500 176.117 0.203 0.000 0.991 72 I CA -0.430 60.954 61.300 0.140 0.000 1.227 72 I CB 1.241 39.296 38.000 0.092 0.000 1.366 72 I HN 0.442 nan 8.210 nan 0.000 0.466 73 L N 5.981 127.351 121.223 0.244 0.000 2.365 73 L HA 0.621 4.961 4.340 0.000 0.000 0.273 73 L C 0.002 177.093 176.870 0.369 0.000 1.000 73 L CA -0.467 54.582 54.840 0.349 0.000 0.819 73 L CB 2.278 44.579 42.059 0.403 0.000 1.284 73 L HN 0.622 nan 8.230 nan 0.000 0.418 74 T N -0.610 114.086 114.554 0.236 0.000 2.916 74 T HA 0.966 5.316 4.350 0.000 0.000 0.292 74 T C -0.218 174.249 174.700 -0.388 0.000 1.055 74 T CA -0.179 61.849 62.100 -0.119 0.000 1.009 74 T CB 2.566 71.367 68.868 -0.113 0.000 1.118 74 T HN 0.918 nan 8.240 nan 0.000 0.497 75 G N 0.932 109.075 108.800 -1.094 0.000 2.360 75 G HA2 0.534 4.494 3.960 0.000 0.000 0.276 75 G HA3 0.534 4.494 3.960 0.000 0.000 0.276 75 G C -2.010 172.240 174.900 -1.083 0.000 1.256 75 G CA -0.521 44.024 45.100 -0.925 0.000 0.890 75 G HN 1.048 nan 8.290 nan 0.000 0.486 76 K N -1.280 118.834 120.400 -0.477 0.000 2.512 76 K HA 0.776 5.096 4.320 0.000 0.000 0.263 76 K C -0.915 175.765 176.600 0.133 0.000 0.966 76 K CA -0.614 55.602 56.287 -0.117 0.000 0.851 76 K CB 2.094 34.537 32.500 -0.095 0.000 1.395 76 K HN 1.109 nan 8.250 nan 0.000 0.440 77 S N 1.431 117.231 115.700 0.167 0.000 2.482 77 S HA 0.542 5.012 4.470 0.000 0.000 0.303 77 S C -0.145 174.486 174.600 0.051 0.000 1.091 77 S CA -0.994 57.265 58.200 0.099 0.000 1.057 77 S CB 0.764 64.009 63.200 0.075 0.000 1.031 77 S HN 0.488 nan 8.310 nan 0.000 0.485 78 I N 2.922 123.512 120.570 0.032 0.000 2.331 78 I HA 0.566 4.736 4.170 0.000 0.000 0.292 78 I C 0.948 177.076 176.117 0.018 0.000 0.998 78 I CA -0.176 61.137 61.300 0.022 0.000 1.267 78 I CB 0.430 38.441 38.000 0.018 0.000 1.386 78 I HN 0.966 nan 8.210 nan 0.000 0.476 79 G N 4.482 113.291 108.800 0.015 0.000 2.887 79 G HA2 0.221 4.181 3.960 0.000 0.000 0.277 79 G HA3 0.221 4.181 3.960 0.000 0.000 0.277 79 G C -0.361 174.545 174.900 0.010 0.000 1.346 79 G CA -0.546 44.562 45.100 0.012 0.000 1.058 79 G HN 0.531 nan 8.290 nan 0.000 0.535 80 N N 0.078 118.783 118.700 0.009 0.000 2.399 80 N HA 0.363 5.104 4.740 0.000 0.000 0.259 80 N C 1.120 176.634 175.510 0.007 0.000 1.160 80 N CA 0.887 53.941 53.050 0.007 0.000 0.946 80 N CB 0.120 38.611 38.487 0.006 0.000 1.156 80 N HN 1.259 nan 8.380 nan 0.000 0.489 81 G N 2.493 111.297 108.800 0.006 0.000 2.225 81 G HA2 -0.231 3.729 3.960 0.000 0.000 0.267 81 G HA3 -0.231 3.729 3.960 0.000 0.000 0.267 81 G C -0.660 174.243 174.900 0.006 0.000 1.024 81 G CA 0.717 45.821 45.100 0.006 0.000 0.784 81 G HN 1.161 nan 8.290 nan 0.000 0.507 82 Q N -1.836 117.969 119.800 0.007 0.000 3.088 82 Q HA 0.581 4.921 4.340 0.000 0.000 0.205 82 Q C -0.221 175.786 176.000 0.012 0.000 0.782 82 Q CA 0.024 55.833 55.803 0.009 0.000 0.897 82 Q CB -0.668 28.075 28.738 0.009 0.000 1.495 82 Q HN 1.712 nan 8.270 nan 0.000 0.459 83 T N -0.183 114.377 114.554 0.011 0.000 2.913 83 T HA 0.844 5.194 4.350 0.000 0.000 0.287 83 T C 0.409 175.120 174.700 0.018 0.000 1.008 83 T CA -0.695 61.413 62.100 0.015 0.000 1.067 83 T CB 0.810 69.681 68.868 0.006 0.000 0.996 83 T HN 0.772 nan 8.240 nan 0.000 0.513 84 I N 1.192 121.782 120.570 0.035 0.000 2.534 84 I HA 0.323 4.493 4.170 0.000 0.000 0.288 84 I C -0.032 176.119 176.117 0.056 0.000 1.077 84 I CA -1.053 60.274 61.300 0.044 0.000 1.051 84 I CB 2.231 40.268 38.000 0.062 0.000 1.234 84 I HN 0.593 nan 8.210 nan 0.000 0.425 85 E N 5.165 125.367 120.200 0.002 0.000 2.366 85 E HA 0.411 4.761 4.350 0.000 0.000 0.266 85 E C -1.126 175.472 176.600 -0.003 0.000 1.051 85 E CA 0.034 56.380 56.400 -0.090 0.000 0.884 85 E CB 1.657 31.293 29.700 -0.107 0.000 1.006 85 E HN 0.404 nan 8.360 nan 0.000 0.417 86 F N -1.396 118.539 119.950 -0.026 0.000 2.613 86 F HA 0.653 5.180 4.527 0.000 0.000 0.314 86 F C -0.957 174.850 175.800 0.011 0.000 1.075 86 F CA -1.261 56.733 58.000 -0.010 0.000 0.945 86 F CB 0.999 39.987 39.000 -0.019 0.000 1.310 86 F HN -0.018 nan 8.300 nan 0.000 0.467 87 V N 2.311 122.386 119.914 0.268 0.000 2.462 87 V HA 0.340 4.460 4.120 0.000 0.000 0.288 87 V C -1.428 174.817 176.094 0.252 0.000 1.020 87 V CA -0.540 61.878 62.300 0.197 0.000 0.857 87 V CB 1.218 33.091 31.823 0.085 0.000 1.013 87 V HN 0.750 nan 8.190 nan 0.000 0.431 88 D N 2.748 123.342 120.400 0.323 0.000 2.192 88 D HA 0.686 5.326 4.640 0.000 0.000 0.246 88 D C 0.153 176.550 176.300 0.163 0.000 1.042 88 D CA -0.066 54.065 54.000 0.218 0.000 0.847 88 D CB 2.430 43.359 40.800 0.216 0.000 1.186 88 D HN 0.448 nan 8.370 nan 0.000 0.461 92 I N 1.807 122.363 120.570 -0.024 0.000 2.312 92 I HA 0.067 4.237 4.170 0.000 0.000 0.291 92 I C 1.546 177.636 176.117 -0.044 0.000 1.031 92 I CA -0.171 61.098 61.300 -0.052 0.000 1.293 92 I CB 0.983 38.946 38.000 -0.062 0.000 1.403 92 I HN 0.087 nan 8.210 nan 0.000 0.484 93 K N 4.551 124.922 120.400 -0.050 0.000 2.284 93 K HA 0.212 4.532 4.320 0.000 0.000 0.198 93 K C 0.619 177.193 176.600 -0.043 0.000 1.048 93 K CA 0.336 56.600 56.287 -0.038 0.000 0.987 93 K CB 0.225 32.704 32.500 -0.035 0.000 0.800 93 K HN 0.668 nan 8.250 nan 0.000 0.486 94 R N -0.475 119.987 120.500 -0.064 0.000 2.594 94 R HA 0.479 4.819 4.340 0.000 0.000 0.265 94 R C -2.393 173.847 176.300 -0.101 0.000 1.070 94 R CA -0.748 55.315 56.100 -0.060 0.000 0.909 94 R CB 1.472 31.745 30.300 -0.044 0.000 1.243 94 R HN 0.110 nan 8.270 nan 0.000 0.455 95 L N 3.198 124.379 121.223 -0.071 0.000 2.611 95 L HA 0.483 4.823 4.340 0.000 0.000 0.263 95 L C -1.214 175.660 176.870 0.006 0.000 0.969 95 L CA 0.153 54.944 54.840 -0.082 0.000 0.894 95 L CB 1.828 43.834 42.059 -0.089 0.000 1.229 95 L HN 0.893 nan 8.230 nan 0.000 0.416 96 T N 0.800 115.390 114.554 0.060 0.000 2.724 96 T HA 0.768 5.118 4.350 0.000 0.000 0.274 96 T C 1.012 175.813 174.700 0.168 0.000 0.984 96 T CA -0.102 62.053 62.100 0.091 0.000 1.024 96 T CB 1.169 70.080 68.868 0.071 0.000 1.320 96 T HN 0.594 nan 8.240 nan 0.000 0.555 97 A N -0.013 122.880 122.820 0.121 0.000 2.019 97 A HA 0.047 4.367 4.320 0.000 0.000 0.219 97 A C 1.609 179.266 177.584 0.121 0.000 1.164 97 A CA 1.571 53.672 52.037 0.107 0.000 0.644 97 A CB -0.755 18.275 19.000 0.049 0.000 0.805 97 A HN 0.833 nan 8.150 nan 0.000 0.449 98 D N -1.356 119.136 120.400 0.153 0.000 2.474 98 D HA 0.204 4.844 4.640 0.000 0.000 0.213 98 D C -0.393 176.091 176.300 0.306 0.000 1.120 98 D CA 0.370 54.462 54.000 0.153 0.000 0.836 98 D CB 0.681 41.532 40.800 0.085 0.000 1.019 98 D HN 0.228 nan 8.370 nan 0.000 0.507 99 S N 0.498 116.415 115.700 0.362 0.000 2.540 99 S HA 0.574 5.044 4.470 0.000 0.000 0.275 99 S C -1.344 173.248 174.600 -0.012 0.000 1.123 99 S CA -0.642 57.712 58.200 0.257 0.000 0.907 99 S CB 2.611 65.873 63.200 0.104 0.000 1.081 99 S HN 0.071 nan 8.310 nan 0.000 0.476 100 L N 3.151 124.239 121.223 -0.224 0.000 2.441 100 L HA 0.726 5.066 4.340 0.000 0.000 0.270 100 L C -1.708 175.051 176.870 -0.185 0.000 0.973 100 L CA -0.360 54.159 54.840 -0.535 0.000 0.842 100 L CB 1.552 42.761 42.059 -1.418 0.000 1.239 100 L HN 0.479 nan 8.230 nan 0.000 0.406 101 V N 6.336 126.164 119.914 -0.145 0.000 2.409 101 V HA 0.534 4.654 4.120 0.000 0.000 0.291 101 V C -0.163 175.888 176.094 -0.072 0.000 1.020 101 V CA -0.479 61.776 62.300 -0.076 0.000 0.848 101 V CB 1.584 33.370 31.823 -0.061 0.000 0.990 101 V HN 0.617 nan 8.190 nan 0.000 0.430 102 L N 3.883 125.085 121.223 -0.034 0.000 2.334 102 L HA 0.710 5.050 4.340 0.000 0.000 0.273 102 L C -0.720 176.139 176.870 -0.017 0.000 1.013 102 L CA -0.489 54.339 54.840 -0.021 0.000 0.816 102 L CB 2.091 44.164 42.059 0.024 0.000 1.278 102 L HN 0.533 nan 8.230 nan 0.000 0.431 103 D N 1.720 122.112 120.400 -0.013 0.000 2.542 103 D HA 0.199 4.839 4.640 0.000 0.000 0.252 103 D C -1.030 175.270 176.300 -0.001 0.000 1.222 103 D CA -0.468 53.525 54.000 -0.012 0.000 0.895 103 D CB 1.283 42.073 40.800 -0.016 0.000 1.207 103 D HN 0.383 nan 8.370 nan 0.000 0.558 104 N N 2.318 121.019 118.700 0.002 0.000 2.767 104 N HA 0.312 5.052 4.740 0.000 0.000 0.238 104 N C -0.178 175.334 175.510 0.002 0.000 1.083 104 N CA 0.431 53.486 53.050 0.009 0.000 0.964 104 N CB 0.749 39.244 38.487 0.013 0.000 1.252 104 N HN 0.562 nan 8.380 nan 0.000 0.512 105 Q N 0.851 120.653 119.800 0.003 0.000 2.443 105 Q HA 0.038 4.378 4.340 0.000 0.000 0.337 105 Q C 0.735 176.733 176.000 -0.004 0.000 1.401 105 Q CA 1.134 56.938 55.803 0.000 0.000 0.943 105 Q CB -2.451 26.288 28.738 0.003 0.000 1.177 105 Q HN 1.259 nan 8.270 nan 0.000 0.394 109 I N 2.783 123.295 120.570 -0.096 0.000 2.619 109 I HA 0.595 4.765 4.170 0.000 0.000 0.292 109 I C -1.568 174.404 176.117 -0.243 0.000 1.100 109 I CA -0.692 60.491 61.300 -0.195 0.000 1.043 109 I CB 1.453 39.310 38.000 -0.239 0.000 1.239 109 I HN 0.530 nan 8.210 nan 0.000 0.420 110 R N 6.015 126.329 120.500 -0.310 0.000 2.387 110 R HA 0.568 4.908 4.340 0.000 0.000 0.314 110 R C -1.836 174.281 176.300 -0.306 0.000 0.958 110 R CA -0.434 55.537 56.100 -0.216 0.000 0.846 110 R CB 1.751 31.984 30.300 -0.113 0.000 1.147 110 R HN 0.460 nan 8.270 nan 0.000 0.447 111 Y N 0.371 120.668 120.300 -0.005 0.000 2.524 111 Y HA 0.649 5.199 4.550 0.000 0.000 0.344 111 Y C 0.144 176.164 175.900 0.200 0.000 1.012 111 Y CA -1.041 57.116 58.100 0.094 0.000 1.068 111 Y CB 2.141 40.684 38.460 0.138 0.000 1.249 111 Y HN 0.602 nan 8.280 nan 0.000 0.468 112 A N 2.040 125.093 122.820 0.387 0.000 2.325 112 A HA 0.637 4.957 4.320 0.000 0.000 0.333 112 A C -0.802 176.949 177.584 0.279 0.000 1.155 112 A CA -0.953 51.261 52.037 0.295 0.000 0.814 112 A CB 0.947 20.032 19.000 0.142 0.000 1.206 112 A HN 0.650 nan 8.150 nan 0.000 0.482 113 K N 1.484 121.944 120.400 0.100 0.000 2.379 113 K HA 0.140 4.460 4.320 0.000 0.000 0.284 113 K C 0.243 176.704 176.600 -0.231 0.000 1.044 113 K CA 0.284 56.331 56.287 -0.400 0.000 0.974 113 K CB 0.346 32.553 32.500 -0.489 0.000 0.962 113 K HN 0.700 nan 8.250 nan 0.000 0.474 114 Q N 2.576 122.212 119.800 -0.274 0.000 2.289 114 Q HA 0.261 4.601 4.340 0.000 0.000 0.273 114 Q C -0.665 175.242 176.000 -0.154 0.000 1.029 114 Q CA 0.219 55.927 55.803 -0.158 0.000 0.896 114 Q CB 0.528 29.183 28.738 -0.138 0.000 1.182 114 Q HN 0.631 nan 8.270 nan 0.000 0.385 115 K N 0.000 120.342 120.400 -0.096 0.000 2.780 115 K HA 0.000 4.320 4.320 0.000 0.000 0.191 115 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 115 K CB 0.000 32.464 32.500 -0.059 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543