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 5hpg_1_A DATA FIRST_RESID 0 DATA SEQUENCE DcMFGNGKGY RGKRVTTVTG TPcQDWAAQE PHRHSIFTPE TNPRAGLEKN DATA SEQUENCE YcRNPDGDVG GPWcYTTNPR KLYDYcDVPQ cAAP 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 0 D HA 0.000 nan 4.640 nan 0.000 0.175 0 D C 0.000 176.327 176.300 0.045 0.000 2.045 0 D CA 0.000 54.028 54.000 0.046 0.000 0.868 0 D CB 0.000 40.832 40.800 0.053 0.000 0.688 1 c N 1.956 120.576 118.600 0.034 0.000 3.318 1 c HA 0.921 5.469 4.570 -0.037 0.000 0.322 1 c C -0.169 173.825 174.090 -0.160 0.000 1.398 1 c CA -0.937 55.324 56.329 -0.113 0.000 1.339 1 c CB 1.270 43.670 42.510 -0.183 0.000 1.668 1 c HN 0.555 nan 8.230 nan 0.000 0.462 2 M N 0.274 119.695 119.600 -0.299 0.000 2.777 2 M HA 0.853 5.311 4.480 -0.037 0.000 0.307 2 M C -1.681 174.295 176.300 -0.539 0.000 1.228 2 M CA -0.288 54.845 55.300 -0.278 0.000 0.871 2 M CB 1.565 34.065 32.600 -0.166 0.000 1.721 2 M HN 0.573 nan 8.290 nan 0.000 0.487 3 F N 0.861 120.840 119.950 0.047 0.000 2.427 3 F HA 0.703 5.208 4.527 -0.037 0.000 0.346 3 F C 1.125 176.935 175.800 0.017 0.000 1.120 3 F CA 0.644 58.659 58.000 0.025 0.000 1.033 3 F CB 1.163 40.179 39.000 0.028 0.000 1.126 3 F HN 1.040 nan 8.300 nan 0.000 0.462 4 G N 3.278 112.178 108.800 0.167 0.000 2.556 4 G HA2 -0.425 3.513 3.960 -0.037 0.000 0.283 4 G HA3 -0.425 3.513 3.960 -0.037 0.000 0.283 4 G C 0.761 175.695 174.900 0.055 0.000 1.177 4 G CA 0.554 45.714 45.100 0.099 0.000 0.978 4 G HN 0.928 nan 8.290 nan 0.000 0.554 5 N N 2.019 120.754 118.700 0.058 0.000 2.398 5 N HA 0.394 5.111 4.740 -0.037 0.000 0.188 5 N C 1.708 177.251 175.510 0.056 0.000 1.122 5 N CA 1.483 54.559 53.050 0.043 0.000 0.866 5 N CB -0.024 38.491 38.487 0.047 0.000 0.970 5 N HN 2.429 nan 8.380 nan 0.000 0.462 6 G N 0.808 109.656 108.800 0.081 0.000 2.160 6 G HA2 -0.397 3.541 3.960 -0.037 0.000 0.244 6 G HA3 -0.397 3.541 3.960 -0.037 0.000 0.244 6 G C 0.684 175.668 174.900 0.139 0.000 1.022 6 G CA 0.511 45.677 45.100 0.111 0.000 0.741 6 G HN 0.569 nan 8.290 nan 0.000 0.508 7 K N -0.022 120.445 120.400 0.112 0.000 2.211 7 K HA -0.009 4.289 4.320 -0.037 0.000 0.204 7 K C 2.477 179.131 176.600 0.090 0.000 1.047 7 K CA 1.995 58.336 56.287 0.090 0.000 0.935 7 K CB -0.486 32.060 32.500 0.077 0.000 0.728 7 K HN 0.492 nan 8.250 nan 0.000 0.452 8 G N -0.666 108.208 108.800 0.123 0.000 2.838 8 G HA2 -0.149 3.789 3.960 -0.037 0.000 0.210 8 G HA3 -0.149 3.789 3.960 -0.037 0.000 0.210 8 G C -0.104 174.871 174.900 0.125 0.000 1.153 8 G CA -0.345 44.823 45.100 0.114 0.000 0.778 8 G HN 0.334 nan 8.290 nan 0.000 0.539 9 Y N 2.150 122.469 120.300 0.033 0.000 2.802 9 Y HA 0.163 4.690 4.550 -0.038 0.000 0.333 9 Y C 0.802 176.680 175.900 -0.036 0.000 1.244 9 Y CA -0.078 58.020 58.100 -0.004 0.000 1.558 9 Y CB 0.583 39.027 38.460 -0.025 0.000 1.233 9 Y HN -0.059 nan 8.280 nan 0.000 0.547 10 R N 4.839 124.907 120.500 -0.719 0.000 2.642 10 R HA 0.237 4.555 4.340 -0.037 0.000 0.435 10 R C 0.524 176.315 176.300 -0.848 0.000 1.046 10 R CA 0.253 55.973 56.100 -0.632 0.000 1.103 10 R CB 0.356 30.482 30.300 -0.290 0.000 1.425 10 R HN 0.873 nan 8.270 nan 0.000 0.586 11 G N 0.689 108.567 108.800 -1.538 0.000 2.611 11 G HA2 0.077 4.015 3.960 -0.037 0.000 0.273 11 G HA3 0.077 4.015 3.960 -0.037 0.000 0.273 11 G C 0.456 174.940 174.900 -0.693 0.000 1.305 11 G CA -0.300 44.246 45.100 -0.924 0.000 1.010 11 G HN 0.017 nan 8.290 nan 0.000 0.509 12 K N -0.012 120.168 120.400 -0.367 0.000 2.537 12 K HA 0.133 4.431 4.320 -0.037 0.000 0.206 12 K C 0.500 177.115 176.600 0.024 0.000 1.041 12 K CA -0.223 55.778 56.287 -0.477 0.000 1.090 12 K CB 0.830 33.145 32.500 -0.308 0.000 0.833 12 K HN 0.322 nan 8.250 nan 0.000 0.493 13 R N 1.114 121.718 120.500 0.175 0.000 2.543 13 R HA 0.085 4.403 4.340 -0.037 0.000 0.277 13 R C 1.077 177.533 176.300 0.259 0.000 1.074 13 R CA 0.024 56.241 56.100 0.196 0.000 1.076 13 R CB 0.762 31.156 30.300 0.156 0.000 0.993 13 R HN -0.044 nan 8.270 nan 0.000 0.459 14 V N -1.830 118.199 119.914 0.191 0.000 3.276 14 V HA 0.237 4.335 4.120 -0.037 0.000 0.319 14 V C -0.210 175.933 176.094 0.082 0.000 1.476 14 V CA -0.340 62.058 62.300 0.163 0.000 1.097 14 V CB 1.051 32.970 31.823 0.159 0.000 0.988 14 V HN 0.567 nan 8.190 nan 0.000 0.473 15 T N 2.414 117.014 114.554 0.075 0.000 2.841 15 T HA 0.588 4.916 4.350 -0.037 0.000 0.283 15 T C 0.377 175.108 174.700 0.051 0.000 1.000 15 T CA 0.286 62.415 62.100 0.049 0.000 0.977 15 T CB 1.819 70.713 68.868 0.043 0.000 0.979 15 T HN 0.668 nan 8.240 nan 0.000 0.446 16 T N -0.959 113.621 114.554 0.043 0.000 2.754 16 T HA 0.219 4.547 4.350 -0.037 0.000 0.286 16 T C 1.828 176.562 174.700 0.057 0.000 0.997 16 T CA -0.291 61.844 62.100 0.058 0.000 0.982 16 T CB 0.414 69.309 68.868 0.045 0.000 1.027 16 T HN 0.489 nan 8.240 nan 0.000 0.529 17 V N -1.196 118.766 119.914 0.080 0.000 3.241 17 V HA 0.023 4.121 4.120 -0.037 0.000 0.269 17 V C 2.076 178.198 176.094 0.046 0.000 1.151 17 V CA 1.533 63.874 62.300 0.068 0.000 1.158 17 V CB -2.037 29.844 31.823 0.097 0.000 0.764 17 V HN 1.106 nan 8.190 nan 0.000 0.508 18 T N -4.006 110.570 114.554 0.038 0.000 3.044 18 T HA 0.511 4.839 4.350 -0.037 0.000 0.250 18 T C 1.651 176.362 174.700 0.018 0.000 1.081 18 T CA 0.960 63.074 62.100 0.024 0.000 1.040 18 T CB 0.646 69.523 68.868 0.015 0.000 0.962 18 T HN 1.379 nan 8.240 nan 0.000 0.506 19 G N 0.815 109.628 108.800 0.021 0.000 2.238 19 G HA2 -0.195 3.743 3.960 -0.037 0.000 0.217 19 G HA3 -0.195 3.743 3.960 -0.037 0.000 0.217 19 G C 0.224 175.134 174.900 0.016 0.000 0.996 19 G CA -0.110 45.001 45.100 0.018 0.000 0.632 19 G HN 0.661 nan 8.290 nan 0.000 0.503 20 T N 4.065 118.628 114.554 0.016 0.000 2.888 20 T HA 0.455 4.783 4.350 -0.037 0.000 0.301 20 T C -1.975 172.733 174.700 0.013 0.000 1.001 20 T CA -0.055 62.053 62.100 0.013 0.000 1.147 20 T CB 1.509 70.385 68.868 0.014 0.000 0.931 20 T HN 0.143 nan 8.240 nan 0.000 0.541 21 P HA 0.198 nan 4.420 nan 0.000 0.272 21 P C -0.267 177.024 177.300 -0.014 0.000 1.230 21 P CA -0.612 62.489 63.100 0.001 0.000 0.788 21 P CB 0.400 32.097 31.700 -0.005 0.000 0.949 22 c N 1.432 120.010 118.600 -0.036 0.000 2.657 22 c HA 0.190 4.738 4.570 -0.037 0.000 0.404 22 c C 0.844 174.860 174.090 -0.123 0.000 1.291 22 c CA -0.007 56.260 56.329 -0.102 0.000 2.218 22 c CB -0.623 41.800 42.510 -0.146 0.000 2.687 22 c HN 0.534 nan 8.230 nan 0.000 0.634 23 Q N 1.531 121.237 119.800 -0.158 0.000 2.293 23 Q HA 0.165 4.483 4.340 -0.037 0.000 0.251 23 Q C -0.587 175.235 176.000 -0.296 0.000 0.930 23 Q CA -0.419 55.293 55.803 -0.151 0.000 0.893 23 Q CB 0.641 29.349 28.738 -0.049 0.000 1.215 23 Q HN 0.622 nan 8.270 nan 0.000 0.425 24 D N 2.817 123.104 120.400 -0.189 0.000 2.443 24 D HA -0.081 4.537 4.640 -0.037 0.000 0.239 24 D C 0.148 176.358 176.300 -0.150 0.000 1.136 24 D CA 0.287 54.188 54.000 -0.165 0.000 0.879 24 D CB 0.387 41.158 40.800 -0.048 0.000 1.195 24 D HN 0.639 nan 8.370 nan 0.000 0.443 25 W N 1.763 123.092 121.300 0.048 0.000 2.363 25 W HA -0.124 4.519 4.660 -0.027 0.000 0.296 25 W C 2.218 178.880 176.519 0.238 0.000 1.212 25 W CA 0.990 58.423 57.345 0.147 0.000 1.260 25 W CB -0.259 29.263 29.460 0.103 0.000 1.131 25 W HN 0.515 nan 8.180 nan 0.000 0.530 26 A N -0.026 122.982 122.820 0.313 0.000 2.167 26 A HA 0.409 4.707 4.320 -0.037 0.000 0.214 26 A C 1.210 178.881 177.584 0.145 0.000 1.151 26 A CA 0.746 52.905 52.037 0.203 0.000 0.735 26 A CB -0.813 18.264 19.000 0.128 0.000 0.802 26 A HN 0.034 nan 8.150 nan 0.000 0.467 27 A N -0.642 122.266 122.820 0.147 0.000 2.316 27 A HA 0.569 4.867 4.320 -0.037 0.000 0.284 27 A C 0.419 178.083 177.584 0.134 0.000 1.115 27 A CA -0.386 51.702 52.037 0.085 0.000 0.812 27 A CB 0.424 19.442 19.000 0.029 0.000 1.064 27 A HN 0.217 nan 8.150 nan 0.000 0.489 28 Q N 0.591 120.424 119.800 0.055 0.000 2.157 28 Q HA 0.241 4.559 4.340 -0.037 0.000 0.229 28 Q C -0.752 175.258 176.000 0.016 0.000 0.827 28 Q CA 0.280 56.107 55.803 0.039 0.000 1.055 28 Q CB 0.973 29.696 28.738 -0.025 0.000 1.157 28 Q HN 0.729 nan 8.270 nan 0.000 0.482 29 E N 0.473 120.671 120.200 -0.004 0.000 2.321 29 E HA 0.223 4.551 4.350 -0.037 0.000 0.278 29 E C -2.102 174.439 176.600 -0.098 0.000 0.902 29 E CA -1.591 54.773 56.400 -0.060 0.000 0.758 29 E CB 2.522 32.191 29.700 -0.052 0.000 1.213 29 E HN -0.200 nan 8.360 nan 0.000 0.426 30 P HA -0.050 nan 4.420 nan 0.000 0.226 30 P C -0.301 176.756 177.300 -0.404 0.000 1.153 30 P CA 0.915 63.813 63.100 -0.337 0.000 0.777 30 P CB 0.290 31.708 31.700 -0.469 0.000 0.794 31 H N -0.533 118.535 119.070 -0.002 0.000 2.511 31 H HA 0.428 4.982 4.556 -0.005 0.000 0.328 31 H C 0.297 175.632 175.328 0.012 0.000 1.044 31 H CA -0.862 55.187 56.048 0.001 0.000 1.212 31 H CB 0.887 30.645 29.762 -0.007 0.000 1.428 31 H HN -0.235 nan 8.280 nan 0.000 0.483 32 R N 2.568 123.140 120.500 0.120 0.000 2.694 32 R HA 0.154 4.472 4.340 -0.037 0.000 0.268 32 R C -0.203 176.158 176.300 0.102 0.000 1.061 32 R CA -0.138 56.006 56.100 0.074 0.000 1.133 32 R CB 0.261 30.582 30.300 0.035 0.000 1.020 32 R HN 0.779 nan 8.270 nan 0.000 0.475 33 H N -1.295 117.705 119.070 -0.118 0.000 3.083 33 H HA 0.166 4.695 4.556 -0.046 0.000 0.339 33 H C -0.533 174.787 175.328 -0.014 0.000 1.020 33 H CA -0.465 55.500 56.048 -0.138 0.000 1.360 33 H CB 1.288 30.704 29.762 -0.577 0.000 1.811 33 H HN 0.609 nan 8.280 nan 0.000 0.493 34 S N 3.144 118.866 115.700 0.038 0.000 2.489 34 S HA 0.091 4.539 4.470 -0.037 0.000 0.228 34 S C 1.002 175.608 174.600 0.009 0.000 0.995 34 S CA 0.517 58.710 58.200 -0.011 0.000 0.934 34 S CB -0.440 62.765 63.200 0.008 0.000 0.771 34 S HN 0.596 nan 8.310 nan 0.000 0.522 35 I N -4.833 115.810 120.570 0.122 0.000 3.067 35 I HA 0.697 4.845 4.170 -0.037 0.000 0.312 35 I C -0.749 175.610 176.117 0.402 0.000 1.073 35 I CA -1.660 59.669 61.300 0.047 0.000 1.016 35 I CB 0.480 38.377 38.000 -0.171 0.000 1.227 35 I HN -0.018 nan 8.210 nan 0.000 0.456 36 F N 0.601 120.800 119.950 0.415 0.000 2.891 36 F HA -0.166 4.337 4.527 -0.041 0.000 0.272 36 F C 0.694 176.872 175.800 0.630 0.000 1.004 36 F CA 0.998 59.300 58.000 0.503 0.000 0.938 36 F CB -2.352 37.109 39.000 0.768 0.000 0.939 36 F HN 0.905 nan 8.300 nan 0.000 0.833 37 T N -2.633 112.205 114.554 0.472 0.000 2.948 37 T HA 0.650 4.978 4.350 -0.037 0.000 0.285 37 T C -1.593 173.241 174.700 0.224 0.000 1.019 37 T CA -1.890 60.422 62.100 0.354 0.000 1.013 37 T CB 2.583 71.502 68.868 0.085 0.000 1.117 37 T HN -0.166 nan 8.240 nan 0.000 0.533 38 P HA 0.088 nan 4.420 nan 0.000 0.226 38 P C 0.719 178.053 177.300 0.056 0.000 1.153 38 P CA 0.756 63.912 63.100 0.092 0.000 0.777 38 P CB 0.120 31.877 31.700 0.095 0.000 0.794 39 E N -1.001 119.231 120.200 0.054 0.000 2.216 39 E HA -0.066 4.262 4.350 -0.037 0.000 0.192 39 E C 2.017 178.630 176.600 0.021 0.000 0.973 39 E CA 1.374 57.790 56.400 0.027 0.000 0.851 39 E CB -1.112 28.598 29.700 0.016 0.000 0.804 39 E HN 0.312 nan 8.360 nan 0.000 0.477 40 T N -1.138 113.433 114.554 0.029 0.000 2.857 40 T HA -0.012 4.316 4.350 -0.037 0.000 0.266 40 T C 0.940 175.648 174.700 0.014 0.000 1.048 40 T CA 0.690 62.793 62.100 0.006 0.000 1.139 40 T CB -0.032 68.825 68.868 -0.019 0.000 0.874 40 T HN -0.099 nan 8.240 nan 0.000 0.455 41 N N 2.117 120.845 118.700 0.047 0.000 2.844 41 N HA 0.241 4.959 4.740 -0.037 0.000 0.268 41 N C -2.423 173.097 175.510 0.016 0.000 1.574 41 N CA -1.129 51.950 53.050 0.049 0.000 0.838 41 N CB 1.928 40.490 38.487 0.125 0.000 1.177 41 N HN 0.300 nan 8.380 nan 0.000 0.495 42 P HA -0.024 nan 4.420 nan 0.000 0.225 42 P C 0.607 177.900 177.300 -0.012 0.000 1.148 42 P CA 0.944 64.044 63.100 0.000 0.000 0.779 42 P CB 0.383 32.086 31.700 0.004 0.000 0.780 43 R N -0.972 119.521 120.500 -0.011 0.000 2.586 43 R HA 0.417 4.735 4.340 -0.037 0.000 0.336 43 R C 1.248 177.530 176.300 -0.031 0.000 1.060 43 R CA 0.037 56.127 56.100 -0.017 0.000 1.079 43 R CB 0.194 30.491 30.300 -0.005 0.000 1.317 43 R HN 0.030 nan 8.270 nan 0.000 0.568 44 A N 0.023 122.807 122.820 -0.059 0.000 2.390 44 A HA 0.333 4.631 4.320 -0.037 0.000 0.232 44 A C 1.233 178.717 177.584 -0.165 0.000 1.233 44 A CA 0.361 52.338 52.037 -0.101 0.000 0.907 44 A CB 0.280 19.209 19.000 -0.118 0.000 0.967 44 A HN 0.320 nan 8.150 nan 0.000 0.512 45 G N -0.446 108.271 108.800 -0.138 0.000 2.225 45 G HA2 -0.166 3.772 3.960 -0.037 0.000 0.264 45 G HA3 -0.166 3.772 3.960 -0.037 0.000 0.264 45 G C -0.116 174.661 174.900 -0.205 0.000 1.060 45 G CA 0.125 45.152 45.100 -0.123 0.000 0.833 45 G HN 0.367 nan 8.290 nan 0.000 0.498 46 L N 1.064 122.090 121.223 -0.329 0.000 2.416 46 L HA 0.541 4.859 4.340 -0.037 0.000 0.243 46 L C 1.030 177.814 176.870 -0.143 0.000 1.373 46 L CA 0.794 55.258 54.840 -0.626 0.000 1.227 46 L CB -0.917 40.769 42.059 -0.621 0.000 1.428 46 L HN 0.602 nan 8.230 nan 0.000 0.425 47 E N 1.717 121.924 120.200 0.011 0.000 2.175 47 E HA 0.608 4.936 4.350 -0.037 0.000 0.278 47 E C 0.691 177.298 176.600 0.012 0.000 0.969 47 E CA -0.429 56.026 56.400 0.092 0.000 0.796 47 E CB 1.037 30.820 29.700 0.139 0.000 1.104 47 E HN 0.441 nan 8.360 nan 0.000 0.395 48 K N 0.394 120.783 120.400 -0.019 0.000 1.751 48 K HA -0.237 4.061 4.320 -0.037 0.000 0.134 48 K C 0.263 176.825 176.600 -0.063 0.000 1.167 48 K CA 1.695 57.885 56.287 -0.162 0.000 0.330 48 K CB -0.929 31.256 32.500 -0.525 0.000 0.663 48 K HN 0.885 nan 8.250 nan 0.000 0.817 49 N N 0.583 119.116 118.700 -0.279 0.000 2.610 49 N HA 0.117 4.835 4.740 -0.037 0.000 0.307 49 N C -1.358 174.127 175.510 -0.043 0.000 1.813 49 N CA -0.283 52.647 53.050 -0.201 0.000 0.901 49 N CB 0.044 38.410 38.487 -0.200 0.000 1.354 49 N HN 0.269 nan 8.380 nan 0.000 0.491 50 Y N 0.412 120.880 120.300 0.280 0.000 2.309 50 Y HA 0.267 4.799 4.550 -0.031 0.000 0.327 50 Y C 1.174 177.288 175.900 0.358 0.000 1.172 50 Y CA -1.566 56.682 58.100 0.248 0.000 1.280 50 Y CB 0.641 39.197 38.460 0.160 0.000 1.234 50 Y HN 0.159 nan 8.280 nan 0.000 0.512 51 c N 5.961 124.819 118.600 0.431 0.000 2.633 51 c HA 0.301 4.849 4.570 -0.037 0.000 0.415 51 c C 0.601 174.867 174.090 0.294 0.000 1.393 51 c CA -0.465 56.039 56.329 0.291 0.000 1.700 51 c CB -1.308 41.322 42.510 0.200 0.000 2.541 51 c HN 0.597 nan 8.230 nan 0.000 0.603 52 R N 2.436 122.979 120.500 0.071 0.000 2.808 52 R HA 0.369 4.687 4.340 -0.037 0.000 0.272 52 R C -0.842 175.276 176.300 -0.303 0.000 0.995 52 R CA -0.707 55.331 56.100 -0.104 0.000 0.917 52 R CB 1.303 31.373 30.300 -0.383 0.000 1.217 52 R HN 0.605 nan 8.270 nan 0.000 0.471 53 N N 2.278 120.905 118.700 -0.122 0.000 2.918 53 N HA 0.217 4.935 4.740 -0.037 0.000 0.270 53 N C -1.841 173.668 175.510 -0.002 0.000 1.536 53 N CA -1.940 51.113 53.050 0.005 0.000 0.877 53 N CB 0.754 39.311 38.487 0.117 0.000 1.190 53 N HN 0.196 nan 8.380 nan 0.000 0.492 54 P HA -0.035 nan 4.420 nan 0.000 0.218 54 P C -0.084 177.302 177.300 0.144 0.000 1.148 54 P CA 1.141 64.229 63.100 -0.021 0.000 0.822 54 P CB 0.557 32.217 31.700 -0.066 0.000 0.784 55 D N -1.268 119.246 120.400 0.189 0.000 2.463 55 D HA 0.260 4.878 4.640 -0.037 0.000 0.224 55 D C 0.980 177.367 176.300 0.145 0.000 1.174 55 D CA -0.012 54.121 54.000 0.222 0.000 0.829 55 D CB -0.687 40.319 40.800 0.343 0.000 0.993 55 D HN 0.021 nan 8.370 nan 0.000 0.497 56 G N 2.492 111.366 108.800 0.124 0.000 2.395 56 G HA2 -0.330 3.608 3.960 -0.037 0.000 0.300 56 G HA3 -0.330 3.608 3.960 -0.037 0.000 0.300 56 G C 0.130 175.086 174.900 0.094 0.000 0.998 56 G CA 0.557 45.717 45.100 0.100 0.000 1.046 56 G HN 0.428 nan 8.290 nan 0.000 0.513 57 D N -0.999 119.468 120.400 0.112 0.000 2.472 57 D HA 0.166 4.784 4.640 -0.037 0.000 0.237 57 D C 1.396 177.739 176.300 0.072 0.000 1.141 57 D CA 0.295 54.341 54.000 0.077 0.000 0.875 57 D CB 1.240 42.074 40.800 0.057 0.000 1.192 57 D HN 0.289 nan 8.370 nan 0.000 0.450 58 V N 3.682 123.620 119.914 0.041 0.000 2.568 58 V HA -0.093 4.005 4.120 -0.037 0.000 0.253 58 V C 1.977 178.062 176.094 -0.015 0.000 1.072 58 V CA 2.504 64.812 62.300 0.014 0.000 1.084 58 V CB -0.789 31.034 31.823 -0.000 0.000 0.676 58 V HN 0.799 nan 8.190 nan 0.000 0.469 59 G N -1.277 107.518 108.800 -0.007 0.000 2.598 59 G HA2 0.377 4.315 3.960 -0.037 0.000 0.215 59 G HA3 0.377 4.315 3.960 -0.037 0.000 0.215 59 G C 0.861 175.726 174.900 -0.057 0.000 1.131 59 G CA 0.723 45.724 45.100 -0.165 0.000 0.785 59 G HN 1.362 nan 8.290 nan 0.000 0.539 60 G N -0.640 108.218 108.800 0.096 0.000 2.728 60 G HA2 -0.057 3.881 3.960 -0.037 0.000 0.294 60 G HA3 -0.057 3.881 3.960 -0.037 0.000 0.294 60 G C -2.885 172.184 174.900 0.282 0.000 1.342 60 G CA -0.640 44.528 45.100 0.113 0.000 0.866 60 G HN 0.218 nan 8.290 nan 0.000 0.534 61 P HA 0.273 nan 4.420 nan 0.000 0.265 61 P C 0.255 177.731 177.300 0.293 0.000 1.187 61 P CA 0.864 64.047 63.100 0.139 0.000 0.766 61 P CB 0.201 31.883 31.700 -0.030 0.000 0.820 62 W N 2.065 123.418 121.300 0.088 0.000 3.018 62 W HA 0.669 5.304 4.660 -0.042 0.000 0.382 62 W C -1.475 175.072 176.519 0.047 0.000 1.161 62 W CA -0.854 56.497 57.345 0.010 0.000 1.144 62 W CB 0.358 29.709 29.460 -0.182 0.000 1.499 62 W HN 0.623 nan 8.180 nan 0.000 0.596 63 c N -1.460 117.186 118.600 0.076 0.000 3.306 63 c HA 0.638 5.186 4.570 -0.037 0.000 0.335 63 c C -1.019 172.941 174.090 -0.217 0.000 1.382 63 c CA -1.073 54.991 56.329 -0.441 0.000 1.254 63 c CB 0.793 43.055 42.510 -0.413 0.000 1.555 63 c HN 0.650 nan 8.230 nan 0.000 0.463 64 Y N 1.443 121.526 120.300 -0.361 0.000 2.336 64 Y HA 0.510 5.043 4.550 -0.029 0.000 0.331 64 Y C 1.482 177.299 175.900 -0.138 0.000 1.211 64 Y CA 1.075 59.087 58.100 -0.147 0.000 1.346 64 Y CB 0.906 39.208 38.460 -0.263 0.000 1.271 64 Y HN 0.936 nan 8.280 nan 0.000 0.538 65 T N -2.428 112.198 114.554 0.120 0.000 2.945 65 T HA 0.251 4.579 4.350 -0.037 0.000 0.286 65 T C 0.954 175.772 174.700 0.196 0.000 1.025 65 T CA -0.240 61.915 62.100 0.092 0.000 1.039 65 T CB 1.315 70.211 68.868 0.046 0.000 1.068 65 T HN 0.733 nan 8.240 nan 0.000 0.497 66 T N -0.268 114.333 114.554 0.077 0.000 3.148 66 T HA 0.082 4.410 4.350 -0.037 0.000 0.253 66 T C 0.690 175.415 174.700 0.041 0.000 1.134 66 T CA -0.030 62.087 62.100 0.030 0.000 1.051 66 T CB -0.880 67.978 68.868 -0.017 0.000 0.959 66 T HN 0.767 nan 8.240 nan 0.000 0.525 67 N N 2.837 121.597 118.700 0.101 0.000 2.440 67 N HA 0.065 4.783 4.740 -0.037 0.000 0.265 67 N C -1.390 174.210 175.510 0.150 0.000 1.239 67 N CA -1.551 51.549 53.050 0.084 0.000 0.909 67 N CB 1.126 39.650 38.487 0.061 0.000 1.066 67 N HN 0.034 nan 8.380 nan 0.000 0.474 68 P HA -0.156 nan 4.420 nan 0.000 0.218 68 P C 0.526 177.939 177.300 0.188 0.000 1.148 68 P CA 1.247 64.368 63.100 0.035 0.000 0.822 68 P CB 0.219 31.908 31.700 -0.018 0.000 0.784 69 R N -0.259 120.307 120.500 0.110 0.000 2.310 69 R HA 0.155 4.473 4.340 -0.037 0.000 0.202 69 R C 0.849 177.160 176.300 0.018 0.000 0.933 69 R CA 0.191 56.330 56.100 0.065 0.000 1.054 69 R CB 0.031 30.344 30.300 0.021 0.000 0.985 69 R HN 0.257 nan 8.270 nan 0.000 0.489 70 K N 0.779 121.194 120.400 0.025 0.000 2.578 70 K HA 0.103 4.401 4.320 -0.037 0.000 0.250 70 K C 0.507 176.941 176.600 -0.277 0.000 0.955 70 K CA -0.352 55.852 56.287 -0.138 0.000 0.825 70 K CB 1.392 33.823 32.500 -0.116 0.000 1.151 70 K HN -0.177 nan 8.250 nan 0.000 0.432 71 L N 5.246 126.186 121.223 -0.471 0.000 2.017 71 L HA 0.022 4.340 4.340 -0.037 0.000 0.208 71 L C -0.198 176.535 176.870 -0.229 0.000 1.073 71 L CA 1.677 56.159 54.840 -0.597 0.000 0.745 71 L CB -0.251 41.651 42.059 -0.261 0.000 0.894 71 L HN 0.727 nan 8.230 nan 0.000 0.432 72 Y N -3.812 116.372 120.300 -0.195 0.000 2.670 72 Y HA 0.742 5.268 4.550 -0.039 0.000 0.334 72 Y C -1.205 174.565 175.900 -0.215 0.000 1.185 72 Y CA -1.990 55.987 58.100 -0.206 0.000 1.053 72 Y CB 0.692 38.933 38.460 -0.365 0.000 1.298 72 Y HN -0.113 nan 8.280 nan 0.000 0.459 73 D N -0.721 119.732 120.400 0.088 0.000 2.694 73 D HA 0.274 4.892 4.640 -0.037 0.000 0.260 73 D C -1.738 174.543 176.300 -0.032 0.000 1.250 73 D CA -0.759 53.205 54.000 -0.061 0.000 0.763 73 D CB 1.589 42.366 40.800 -0.038 0.000 1.311 73 D HN 0.523 nan 8.370 nan 0.000 0.420 74 Y N -0.148 120.251 120.300 0.164 0.000 2.357 74 Y HA 0.345 4.875 4.550 -0.033 0.000 0.340 74 Y C 0.934 176.891 175.900 0.096 0.000 1.260 74 Y CA -0.168 58.023 58.100 0.151 0.000 1.425 74 Y CB 0.599 39.111 38.460 0.086 0.000 1.326 74 Y HN 0.170 nan 8.280 nan 0.000 0.580 75 c N 1.097 119.848 118.600 0.252 0.000 2.470 75 c HA 0.272 4.820 4.570 -0.037 0.000 0.341 75 c C -0.041 174.090 174.090 0.069 0.000 1.190 75 c CA -0.924 55.479 56.329 0.123 0.000 1.904 75 c CB 1.278 43.833 42.510 0.075 0.000 2.354 75 c HN 0.715 nan 8.230 nan 0.000 0.509 76 D N 1.586 121.999 120.400 0.021 0.000 2.479 76 D HA 0.369 4.987 4.640 -0.037 0.000 0.218 76 D C -0.778 175.475 176.300 -0.080 0.000 1.131 76 D CA 0.118 54.102 54.000 -0.025 0.000 0.916 76 D CB 0.511 41.304 40.800 -0.012 0.000 1.022 76 D HN 0.290 nan 8.370 nan 0.000 0.515 77 V N 6.259 126.084 119.914 -0.148 0.000 2.357 77 V HA 0.370 4.468 4.120 -0.037 0.000 0.284 77 V C -1.847 174.119 176.094 -0.214 0.000 1.018 77 V CA -1.530 60.612 62.300 -0.263 0.000 0.841 77 V CB 1.320 32.804 31.823 -0.564 0.000 0.991 77 V HN 0.448 nan 8.190 nan 0.000 0.437 78 P HA 0.167 nan 4.420 nan 0.000 0.272 78 P C -0.624 176.577 177.300 -0.166 0.000 1.223 78 P CA -0.467 62.555 63.100 -0.131 0.000 0.784 78 P CB 0.682 32.325 31.700 -0.095 0.000 0.923 79 Q N 1.179 120.899 119.800 -0.134 0.000 2.297 79 Q HA 0.120 4.438 4.340 -0.037 0.000 0.267 79 Q C -0.687 175.214 176.000 -0.165 0.000 1.006 79 Q CA 0.199 55.915 55.803 -0.145 0.000 0.896 79 Q CB -0.428 28.263 28.738 -0.079 0.000 1.186 79 Q HN 0.437 nan 8.270 nan 0.000 0.392 80 c N 3.954 122.383 118.600 -0.284 0.000 2.563 80 c HA 0.300 4.848 4.570 -0.037 0.000 0.411 80 c C 0.771 174.814 174.090 -0.078 0.000 1.386 80 c CA -0.365 55.818 56.329 -0.243 0.000 1.703 80 c CB -1.320 40.896 42.510 -0.490 0.000 2.596 80 c HN 0.898 nan 8.230 nan 0.000 0.605 81 A N 3.719 126.515 122.820 -0.040 0.000 2.565 81 A HA 0.416 4.714 4.320 -0.037 0.000 0.237 81 A C 0.773 178.376 177.584 0.033 0.000 1.053 81 A CA 0.420 52.455 52.037 -0.003 0.000 0.755 81 A CB 0.048 19.047 19.000 -0.002 0.000 0.980 81 A HN 1.507 nan 8.150 nan 0.000 0.506 82 A N 4.189 127.029 122.820 0.032 0.000 2.498 82 A HA 0.513 4.811 4.320 -0.037 0.000 0.239 82 A C -0.787 176.823 177.584 0.043 0.000 1.068 82 A CA -0.775 51.290 52.037 0.047 0.000 0.766 82 A CB -0.851 18.169 19.000 0.034 0.000 1.003 82 A HN 0.877 nan 8.150 nan 0.000 0.497 83 P HA 0.000 nan 4.420 nan 0.000 0.216 83 P CA 0.000 63.124 63.100 0.041 0.000 0.800 83 P CB 0.000 31.724 31.700 0.040 0.000 0.726