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 1jld_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 1 P CB 0.000 31.664 31.700 -0.059 0.000 0.726 2 Q N 0.952 120.669 119.800 -0.139 0.000 2.375 2 Q HA 0.735 5.075 4.340 0.000 0.000 0.271 2 Q C -1.604 174.284 176.000 -0.186 0.000 1.074 2 Q CA -0.623 55.170 55.803 -0.017 0.000 0.808 2 Q CB 1.504 30.234 28.738 -0.013 0.000 1.327 2 Q HN 0.352 nan 8.270 nan 0.000 0.441 3 F N 1.319 121.287 119.950 0.029 0.000 2.445 3 F HA 0.325 4.852 4.527 0.000 0.000 0.348 3 F C 0.429 176.256 175.800 0.044 0.000 1.125 3 F CA -0.637 57.384 58.000 0.035 0.000 0.983 3 F CB 1.929 40.946 39.000 0.029 0.000 1.198 3 F HN 0.401 nan 8.300 nan 0.000 0.436 4 S N 3.139 118.940 115.700 0.169 0.000 2.593 4 S HA 0.371 4.841 4.470 0.000 0.000 0.269 4 S C 0.425 175.144 174.600 0.197 0.000 1.334 4 S CA -0.405 57.886 58.200 0.152 0.000 1.015 4 S CB 0.630 63.901 63.200 0.118 0.000 0.912 4 S HN 0.677 nan 8.310 nan 0.000 0.541 5 L N 3.288 124.621 121.223 0.183 0.000 2.791 5 L HA 0.246 4.586 4.340 0.000 0.000 0.239 5 L C 1.521 178.499 176.870 0.180 0.000 1.203 5 L CA -0.290 54.646 54.840 0.161 0.000 1.002 5 L CB -0.180 41.942 42.059 0.104 0.000 1.295 5 L HN 0.821 nan 8.230 nan 0.000 0.504 6 W N 1.103 122.426 121.300 0.038 0.000 2.338 6 W HA -0.117 4.543 4.660 0.000 0.000 0.304 6 W C 1.087 177.619 176.519 0.022 0.000 1.212 6 W CA 1.170 58.530 57.345 0.024 0.000 1.264 6 W CB 0.459 29.930 29.460 0.018 0.000 1.142 6 W HN -0.000 nan 8.180 nan 0.000 0.512 7 K N 0.673 121.061 120.400 -0.019 0.000 2.295 7 K HA 0.272 4.592 4.320 0.000 0.000 0.239 7 K C -0.372 176.206 176.600 -0.037 0.000 0.991 7 K CA -0.756 55.462 56.287 -0.115 0.000 0.845 7 K CB 1.421 33.921 32.500 0.001 0.000 1.197 7 K HN -0.130 nan 8.250 nan 0.000 0.441 8 R N 1.927 122.390 120.500 -0.062 0.000 2.522 8 R HA 0.068 4.408 4.340 0.000 0.000 0.284 8 R C -1.911 174.388 176.300 -0.003 0.000 1.032 8 R CA -1.222 54.851 56.100 -0.044 0.000 1.049 8 R CB -0.061 30.201 30.300 -0.062 0.000 0.956 8 R HN 0.219 nan 8.270 nan 0.000 0.422 9 P HA 0.078 nan 4.420 nan 0.000 0.260 9 P C -0.770 176.452 177.300 -0.130 0.000 1.651 9 P CA 0.067 63.139 63.100 -0.045 0.000 1.139 9 P CB 0.457 32.022 31.700 -0.225 0.000 1.756 10 V N 4.294 124.189 119.914 -0.031 0.000 2.581 10 V HA 0.617 4.737 4.120 0.000 0.000 0.303 10 V C 0.504 176.576 176.094 -0.036 0.000 1.041 10 V CA -0.668 61.585 62.300 -0.078 0.000 0.907 10 V CB 2.355 34.137 31.823 -0.069 0.000 0.994 10 V HN 0.384 nan 8.190 nan 0.000 0.442 11 V N 1.100 120.942 119.914 -0.119 0.000 3.188 11 V HA 0.658 4.778 4.120 0.000 0.000 0.305 11 V C -0.480 175.513 176.094 -0.169 0.000 1.232 11 V CA -0.597 61.657 62.300 -0.077 0.000 1.043 11 V CB 2.061 33.876 31.823 -0.014 0.000 1.068 11 V HN 0.675 nan 8.190 nan 0.000 0.439 12 T N 2.601 117.072 114.554 -0.138 0.000 2.743 12 T HA 0.771 5.121 4.350 0.000 0.000 0.293 12 T C 0.077 174.605 174.700 -0.287 0.000 0.945 12 T CA 0.572 62.530 62.100 -0.237 0.000 1.030 12 T CB 0.671 69.412 68.868 -0.212 0.000 0.912 12 T HN 1.412 nan 8.240 nan 0.000 0.483 13 A N 3.729 126.325 122.820 -0.373 0.000 2.356 13 A HA 0.800 5.120 4.320 0.000 0.000 0.323 13 A C -1.562 175.742 177.584 -0.467 0.000 1.119 13 A CA -0.760 51.116 52.037 -0.267 0.000 0.790 13 A CB 0.930 19.889 19.000 -0.068 0.000 1.273 13 A HN 0.790 nan 8.150 nan 0.000 0.452 14 Y N 0.695 121.042 120.300 0.078 0.000 2.334 14 Y HA 0.546 5.096 4.550 0.000 0.000 0.336 14 Y C -0.151 175.794 175.900 0.075 0.000 0.960 14 Y CA -0.614 57.521 58.100 0.057 0.000 1.164 14 Y CB 1.205 39.688 38.460 0.038 0.000 1.155 14 Y HN 0.400 nan 8.280 nan 0.000 0.478 15 I N 4.354 125.015 120.570 0.152 0.000 2.371 15 I HA 0.210 4.380 4.170 0.000 0.000 0.282 15 I C -0.402 175.761 176.117 0.075 0.000 1.031 15 I CA -0.568 60.800 61.300 0.114 0.000 1.180 15 I CB 0.943 39.002 38.000 0.099 0.000 1.336 15 I HN 0.650 nan 8.210 nan 0.000 0.467 16 E N 4.982 125.223 120.200 0.068 0.000 2.246 16 E HA -0.246 4.104 4.350 0.000 0.000 0.211 16 E C 1.114 177.748 176.600 0.056 0.000 1.278 16 E CA 0.890 57.312 56.400 0.038 0.000 0.694 16 E CB -1.274 28.422 29.700 -0.007 0.000 1.166 16 E HN 1.185 nan 8.360 nan 0.000 0.370 17 G N 0.230 109.088 108.800 0.098 0.000 2.302 17 G HA2 -0.413 3.547 3.960 0.000 0.000 0.263 17 G HA3 -0.413 3.547 3.960 0.000 0.000 0.263 17 G C 0.349 175.345 174.900 0.160 0.000 0.995 17 G CA 0.978 46.143 45.100 0.109 0.000 0.622 17 G HN 0.401 nan 8.290 nan 0.000 0.538 18 Q N 1.935 121.808 119.800 0.122 0.000 2.295 18 Q HA 0.432 4.772 4.340 0.000 0.000 0.259 18 Q C -2.067 173.986 176.000 0.088 0.000 0.976 18 Q CA -1.604 54.255 55.803 0.094 0.000 0.923 18 Q CB 1.509 30.271 28.738 0.040 0.000 1.185 18 Q HN 0.322 nan 8.270 nan 0.000 0.410 19 P HA 0.094 nan 4.420 nan 0.000 0.271 19 P C -0.890 176.321 177.300 -0.148 0.000 1.218 19 P CA -0.033 62.974 63.100 -0.155 0.000 0.780 19 P CB 1.054 32.697 31.700 -0.096 0.000 0.901 20 V N 2.084 121.859 119.914 -0.232 0.000 3.048 20 V HA 0.226 4.346 4.120 0.000 0.000 0.303 20 V C -0.347 175.611 176.094 -0.228 0.000 1.214 20 V CA -0.666 61.532 62.300 -0.170 0.000 0.984 20 V CB 2.582 34.341 31.823 -0.107 0.000 1.054 20 V HN 0.508 nan 8.190 nan 0.000 0.430 21 E N 2.120 122.208 120.200 -0.187 0.000 2.174 21 E HA 0.636 4.986 4.350 0.000 0.000 0.282 21 E C -1.059 175.395 176.600 -0.244 0.000 0.992 21 E CA -0.297 55.984 56.400 -0.198 0.000 0.803 21 E CB 1.944 31.565 29.700 -0.132 0.000 1.090 21 E HN 0.588 nan 8.360 nan 0.000 0.396 22 V N 1.336 121.040 119.914 -0.349 0.000 2.962 22 V HA 0.506 4.626 4.120 0.000 0.000 0.313 22 V C -0.501 175.386 176.094 -0.344 0.000 1.099 22 V CA -1.128 60.905 62.300 -0.445 0.000 0.971 22 V CB 1.786 33.017 31.823 -0.987 0.000 1.028 22 V HN 0.569 nan 8.190 nan 0.000 0.430 23 L N 3.390 124.466 121.223 -0.247 0.000 2.290 23 L HA 0.498 4.838 4.340 0.000 0.000 0.284 23 L C -0.661 176.122 176.870 -0.145 0.000 1.078 23 L CA -0.547 54.195 54.840 -0.163 0.000 0.815 23 L CB 1.229 43.231 42.059 -0.094 0.000 1.162 23 L HN 0.670 nan 8.230 nan 0.000 0.435 24 L N 4.692 125.815 121.223 -0.168 0.000 2.260 24 L HA 0.289 4.629 4.340 0.000 0.000 0.289 24 L C -0.573 176.245 176.870 -0.085 0.000 1.057 24 L CA -0.166 54.598 54.840 -0.126 0.000 0.811 24 L CB 0.950 42.855 42.059 -0.257 0.000 1.184 24 L HN 0.499 nan 8.230 nan 0.000 0.429 25 D N 1.333 121.718 120.400 -0.024 0.000 2.473 25 D HA 0.128 4.768 4.640 0.000 0.000 0.253 25 D C 1.030 177.325 176.300 -0.008 0.000 1.233 25 D CA -0.449 53.539 54.000 -0.021 0.000 0.908 25 D CB 1.602 42.397 40.800 -0.009 0.000 1.170 25 D HN 0.545 nan 8.370 nan 0.000 0.558 26 T N 0.073 114.618 114.554 -0.015 0.000 3.098 26 T HA 0.079 4.429 4.350 0.000 0.000 0.266 26 T C 1.430 176.129 174.700 -0.002 0.000 1.145 26 T CA 0.578 62.674 62.100 -0.006 0.000 1.092 26 T CB 0.095 68.959 68.868 -0.005 0.000 0.908 26 T HN 0.337 nan 8.240 nan 0.000 0.526 27 G N 0.159 108.956 108.800 -0.005 0.000 3.575 27 G HA2 0.586 4.546 3.960 0.000 0.000 0.273 27 G HA3 0.586 4.546 3.960 0.000 0.000 0.273 27 G C 0.177 175.076 174.900 -0.001 0.000 1.053 27 G CA -0.062 45.036 45.100 -0.004 0.000 0.803 27 G HN 0.744 nan 8.290 nan 0.000 0.528 28 A N 0.328 123.151 122.820 0.004 0.000 2.291 28 A HA 0.574 4.894 4.320 0.000 0.000 0.311 28 A C 0.361 177.953 177.584 0.013 0.000 1.224 28 A CA -0.479 51.564 52.037 0.011 0.000 0.821 28 A CB 1.046 20.057 19.000 0.019 0.000 1.172 28 A HN 0.012 nan 8.150 nan 0.000 0.494 29 D N 0.853 121.262 120.400 0.015 0.000 2.194 29 D HA -0.017 4.623 4.640 0.000 0.000 0.204 29 D C 0.087 176.394 176.300 0.011 0.000 0.964 29 D CA 1.393 55.401 54.000 0.013 0.000 0.846 29 D CB 0.293 41.104 40.800 0.017 0.000 0.962 29 D HN 0.664 nan 8.370 nan 0.000 0.490 30 D N -0.267 120.143 120.400 0.018 0.000 2.326 30 D HA 0.313 4.953 4.640 0.000 0.000 0.248 30 D C -0.480 175.834 176.300 0.023 0.000 1.001 30 D CA -0.363 53.647 54.000 0.016 0.000 0.961 30 D CB 1.801 42.615 40.800 0.025 0.000 1.183 30 D HN -0.257 nan 8.370 nan 0.000 0.502 31 S N 0.824 116.533 115.700 0.015 0.000 2.437 31 S HA 0.443 4.913 4.470 0.000 0.000 0.305 31 S C -0.404 174.237 174.600 0.068 0.000 1.109 31 S CA -0.680 57.543 58.200 0.038 0.000 1.099 31 S CB 0.798 63.961 63.200 -0.062 0.000 1.004 31 S HN 0.322 nan 8.310 nan 0.000 0.475 32 I N 4.303 124.935 120.570 0.104 0.000 2.569 32 I HA 0.603 4.773 4.170 0.000 0.000 0.290 32 I C -1.375 174.801 176.117 0.100 0.000 1.088 32 I CA -0.763 60.588 61.300 0.086 0.000 1.047 32 I CB 1.890 39.923 38.000 0.056 0.000 1.237 32 I HN 0.378 nan 8.210 nan 0.000 0.421 33 V N 6.185 126.155 119.914 0.092 0.000 2.789 33 V HA 0.834 4.954 4.120 0.000 0.000 0.311 33 V C -0.075 176.049 176.094 0.050 0.000 1.073 33 V CA -0.621 61.727 62.300 0.080 0.000 0.921 33 V CB 1.873 33.764 31.823 0.113 0.000 1.009 33 V HN 0.887 nan 8.190 nan 0.000 0.426 34 A N 2.106 124.941 122.820 0.026 0.000 2.337 34 A HA 0.801 5.121 4.320 0.000 0.000 0.331 34 A C 0.837 178.425 177.584 0.008 0.000 1.137 34 A CA -0.022 52.023 52.037 0.015 0.000 0.807 34 A CB 1.286 20.288 19.000 0.003 0.000 1.250 34 A HN 2.261 nan 8.150 nan 0.000 0.468 35 G N 0.286 109.090 108.800 0.006 0.000 2.198 35 G HA2 -0.043 3.917 3.960 0.000 0.000 0.257 35 G HA3 -0.043 3.917 3.960 0.000 0.000 0.257 35 G C -0.087 174.813 174.900 -0.001 0.000 1.042 35 G CA 0.474 45.574 45.100 0.000 0.000 0.791 35 G HN 2.015 nan 8.290 nan 0.000 0.502 36 I N -2.252 118.319 120.570 0.001 0.000 2.533 36 I HA 0.865 5.035 4.170 0.000 0.000 0.290 36 I C -0.625 175.476 176.117 -0.026 0.000 1.056 36 I CA -2.494 58.799 61.300 -0.011 0.000 1.057 36 I CB 1.817 39.808 38.000 -0.014 0.000 1.240 36 I HN 0.096 nan 8.210 nan 0.000 0.423 37 E N 5.599 125.778 120.200 -0.035 0.000 2.089 37 E HA 0.421 4.771 4.350 0.000 0.000 0.284 37 E C -0.444 176.083 176.600 -0.123 0.000 1.023 37 E CA -0.274 56.100 56.400 -0.044 0.000 0.819 37 E CB 0.880 30.571 29.700 -0.015 0.000 1.076 37 E HN 0.752 nan 8.360 nan 0.000 0.396 38 L N 3.922 124.983 121.223 -0.270 0.000 2.592 38 L HA 0.418 4.758 4.340 0.000 0.000 0.227 38 L C 1.143 177.734 176.870 -0.465 0.000 1.127 38 L CA 0.263 54.759 54.840 -0.572 0.000 0.884 38 L CB -0.593 40.770 42.059 -1.160 0.000 1.065 38 L HN 0.852 nan 8.230 nan 0.000 0.457 39 G N 1.083 109.799 108.800 -0.140 0.000 2.500 39 G HA2 -0.274 3.686 3.960 0.000 0.000 0.209 39 G HA3 -0.274 3.686 3.960 0.000 0.000 0.209 39 G C 0.456 175.564 174.900 0.347 0.000 1.283 39 G CA -0.014 45.128 45.100 0.069 0.000 0.960 39 G HN 0.173 nan 8.290 nan 0.000 0.528 40 N N 1.206 120.078 118.700 0.286 0.000 2.051 40 N HA -0.118 4.622 4.740 0.000 0.000 0.192 40 N C 0.859 176.517 175.510 0.247 0.000 1.049 40 N CA 1.798 55.010 53.050 0.270 0.000 0.845 40 N CB -0.829 37.733 38.487 0.124 0.000 1.031 40 N HN 1.020 nan 8.380 nan 0.000 0.425 41 N N 0.452 119.273 118.700 0.201 0.000 2.420 41 N HA 0.106 4.846 4.740 0.000 0.000 0.249 41 N C -0.950 174.659 175.510 0.165 0.000 1.033 41 N CA -0.549 52.534 53.050 0.055 0.000 0.944 41 N CB 0.578 39.055 38.487 -0.017 0.000 1.113 41 N HN 0.411 nan 8.380 nan 0.000 0.502 42 Y N -0.763 119.531 120.300 -0.011 0.000 2.705 42 Y HA 0.691 5.241 4.550 -0.000 0.000 0.332 42 Y C -0.882 174.918 175.900 -0.167 0.000 1.157 42 Y CA -1.483 56.478 58.100 -0.233 0.000 1.091 42 Y CB 1.101 39.176 38.460 -0.641 0.000 1.301 42 Y HN 0.280 nan 8.280 nan 0.000 0.488 43 S N 2.146 117.872 115.700 0.042 0.000 2.561 43 S HA 0.544 5.014 4.470 0.000 0.000 0.303 43 S C -2.983 171.679 174.600 0.103 0.000 1.110 43 S CA -1.641 56.569 58.200 0.016 0.000 1.034 43 S CB 1.216 64.400 63.200 -0.027 0.000 1.010 43 S HN 0.419 nan 8.310 nan 0.000 0.482 44 P HA 0.300 nan 4.420 nan 0.000 0.266 44 P C -0.597 176.714 177.300 0.019 0.000 1.215 44 P CA 0.050 63.204 63.100 0.089 0.000 0.763 44 P CB 0.424 32.168 31.700 0.073 0.000 0.806 45 K N 2.569 122.968 120.400 -0.001 0.000 2.367 45 K HA 0.698 5.018 4.320 0.000 0.000 0.272 45 K C -1.104 175.488 176.600 -0.014 0.000 1.046 45 K CA -0.750 55.528 56.287 -0.015 0.000 0.895 45 K CB 1.388 33.877 32.500 -0.018 0.000 1.512 45 K HN 0.176 nan 8.250 nan 0.000 0.433 46 I N 0.194 120.758 120.570 -0.010 0.000 2.892 46 I HA 0.551 4.721 4.170 0.000 0.000 0.306 46 I C -1.476 174.678 176.117 0.062 0.000 1.078 46 I CA -0.796 60.513 61.300 0.014 0.000 1.032 46 I CB 2.333 40.307 38.000 -0.043 0.000 1.229 46 I HN 0.227 nan 8.210 nan 0.000 0.435 47 V N 3.012 123.005 119.914 0.131 0.000 2.851 47 V HA 0.872 4.992 4.120 0.000 0.000 0.307 47 V C -0.305 175.950 176.094 0.268 0.000 1.129 47 V CA -0.226 62.171 62.300 0.161 0.000 0.932 47 V CB 1.905 33.776 31.823 0.081 0.000 1.024 47 V HN 0.846 nan 8.190 nan 0.000 0.426 48 G N 1.917 110.891 108.800 0.290 0.000 2.658 48 G HA2 0.840 4.800 3.960 0.000 0.000 0.292 48 G HA3 0.840 4.800 3.960 0.000 0.000 0.292 48 G C -0.159 174.626 174.900 -0.190 0.000 1.320 48 G CA 0.093 45.155 45.100 -0.065 0.000 0.933 48 G HN 1.173 nan 8.290 nan 0.000 0.476 49 G N -1.110 107.485 108.800 -0.340 0.000 3.495 49 G HA2 0.468 4.428 3.960 0.000 0.000 0.178 49 G HA3 0.468 4.428 3.960 0.000 0.000 0.178 49 G C -1.094 173.661 174.900 -0.241 0.000 1.262 49 G CA -0.467 44.509 45.100 -0.208 0.000 1.096 49 G HN 0.655 nan 8.290 nan 0.000 0.727 50 I N 0.926 121.393 120.570 -0.172 0.000 2.392 50 I HA 0.523 4.693 4.170 0.000 0.000 0.295 50 I C 1.230 177.257 176.117 -0.150 0.000 0.985 50 I CA 1.272 62.487 61.300 -0.142 0.000 1.221 50 I CB 1.850 39.796 38.000 -0.091 0.000 1.366 50 I HN 1.121 nan 8.210 nan 0.000 0.467 51 G N 3.604 112.321 108.800 -0.139 0.000 2.363 51 G HA2 -0.095 3.865 3.960 0.000 0.000 0.238 51 G HA3 -0.095 3.865 3.960 0.000 0.000 0.238 51 G C 0.485 175.295 174.900 -0.151 0.000 1.062 51 G CA 0.016 45.047 45.100 -0.115 0.000 0.629 51 G HN 1.478 nan 8.290 nan 0.000 0.514 52 G N -1.434 107.198 108.800 -0.279 0.000 2.441 52 G HA2 0.566 4.526 3.960 0.000 0.000 0.222 52 G HA3 0.566 4.526 3.960 0.000 0.000 0.222 52 G C -1.120 173.392 174.900 -0.646 0.000 1.254 52 G CA -0.045 44.830 45.100 -0.375 0.000 0.959 52 G HN 1.012 nan 8.290 nan 0.000 0.474 53 F N 0.156 120.101 119.950 -0.007 0.000 2.629 53 F HA 0.849 5.376 4.527 -0.000 0.000 0.316 53 F C 0.346 176.141 175.800 -0.009 0.000 1.081 53 F CA -0.797 57.199 58.000 -0.008 0.000 0.954 53 F CB 2.262 41.258 39.000 -0.007 0.000 1.337 53 F HN 0.668 nan 8.300 nan 0.000 0.474 54 I N -1.459 119.231 120.570 0.201 0.000 3.074 54 I HA 0.612 4.782 4.170 0.000 0.000 0.310 54 I C -1.497 174.666 176.117 0.077 0.000 1.153 54 I CA -1.029 60.332 61.300 0.101 0.000 0.993 54 I CB 2.300 40.331 38.000 0.052 0.000 1.237 54 I HN 0.447 nan 8.210 nan 0.000 0.443 55 N N 1.285 120.008 118.700 0.038 0.000 2.472 55 N HA 0.611 5.351 4.740 0.000 0.000 0.277 55 N C -0.850 174.654 175.510 -0.011 0.000 1.081 55 N CA -0.199 52.858 53.050 0.011 0.000 0.973 55 N CB 1.312 39.799 38.487 0.001 0.000 1.105 55 N HN 0.858 nan 8.380 nan 0.000 0.470 56 T N -1.413 113.125 114.554 -0.027 0.000 2.901 56 T HA 0.484 4.834 4.350 0.000 0.000 0.293 56 T C -0.786 173.840 174.700 -0.122 0.000 1.084 56 T CA -1.106 60.960 62.100 -0.056 0.000 1.008 56 T CB 1.645 70.498 68.868 -0.025 0.000 1.170 56 T HN 0.178 nan 8.240 nan 0.000 0.509 57 K N 1.118 121.393 120.400 -0.207 0.000 2.274 57 K HA 0.390 4.710 4.320 0.000 0.000 0.262 57 K C -0.625 175.728 176.600 -0.412 0.000 0.961 57 K CA -0.596 55.442 56.287 -0.416 0.000 0.833 57 K CB 2.051 34.059 32.500 -0.821 0.000 1.102 57 K HN 0.651 nan 8.250 nan 0.000 0.436 58 E N 3.317 123.328 120.200 -0.314 0.000 2.115 58 E HA 0.168 4.518 4.350 0.000 0.000 0.282 58 E C -1.257 175.164 176.600 -0.298 0.000 0.987 58 E CA -0.538 55.729 56.400 -0.222 0.000 0.797 58 E CB 0.628 30.281 29.700 -0.078 0.000 1.086 58 E HN 0.354 nan 8.360 nan 0.000 0.397 59 Y N 2.452 122.792 120.300 0.066 0.000 2.420 59 Y HA 0.397 4.947 4.550 0.000 0.000 0.334 59 Y C 0.290 176.209 175.900 0.032 0.000 1.094 59 Y CA -0.716 57.423 58.100 0.065 0.000 1.126 59 Y CB 1.495 39.988 38.460 0.055 0.000 1.217 59 Y HN 0.238 nan 8.280 nan 0.000 0.462 60 K N 1.656 122.175 120.400 0.199 0.000 2.259 60 K HA 0.332 4.652 4.320 0.000 0.000 0.249 60 K C -0.581 176.067 176.600 0.080 0.000 0.942 60 K CA -0.898 55.450 56.287 0.103 0.000 0.816 60 K CB 1.356 33.893 32.500 0.061 0.000 1.155 60 K HN 0.726 nan 8.250 nan 0.000 0.428 61 N N -0.394 118.332 118.700 0.043 0.000 2.754 61 N HA -0.149 4.591 4.740 0.000 0.000 0.248 61 N C -0.530 174.992 175.510 0.020 0.000 1.093 61 N CA 0.448 53.513 53.050 0.025 0.000 0.699 61 N CB -1.704 36.797 38.487 0.022 0.000 1.016 61 N HN 0.197 nan 8.380 nan 0.000 0.552 62 V N 0.594 120.519 119.914 0.018 0.000 2.715 62 V HA 0.043 4.163 4.120 0.000 0.000 0.299 62 V C 1.138 177.230 176.094 -0.004 0.000 1.054 62 V CA -0.173 62.128 62.300 0.002 0.000 1.077 62 V CB 1.430 33.252 31.823 -0.001 0.000 0.972 62 V HN 0.251 nan 8.190 nan 0.000 0.484 63 E N 4.153 124.355 120.200 0.003 0.000 2.229 63 E HA 0.530 4.880 4.350 0.000 0.000 0.283 63 E C -1.233 175.390 176.600 0.038 0.000 1.030 63 E CA -0.479 55.931 56.400 0.016 0.000 0.836 63 E CB 0.789 30.500 29.700 0.019 0.000 1.068 63 E HN 0.596 nan 8.360 nan 0.000 0.401 64 I N 3.733 124.329 120.570 0.044 0.000 2.533 64 I HA 0.247 4.417 4.170 0.000 0.000 0.290 64 I C -0.967 175.225 176.117 0.125 0.000 1.056 64 I CA -0.704 60.653 61.300 0.095 0.000 1.057 64 I CB 2.235 40.264 38.000 0.048 0.000 1.240 64 I HN 0.484 nan 8.210 nan 0.000 0.423 65 E N 5.451 125.774 120.200 0.204 0.000 2.114 65 E HA 0.653 5.003 4.350 0.000 0.000 0.266 65 E C -1.244 175.534 176.600 0.296 0.000 0.896 65 E CA -0.435 56.097 56.400 0.220 0.000 0.750 65 E CB 1.814 31.617 29.700 0.172 0.000 1.121 65 E HN 0.391 nan 8.360 nan 0.000 0.413 66 V N 0.909 120.959 119.914 0.227 0.000 3.087 66 V HA 0.374 4.494 4.120 0.000 0.000 0.306 66 V C 0.517 176.713 176.094 0.171 0.000 1.187 66 V CA -1.336 61.092 62.300 0.213 0.000 0.999 66 V CB 1.540 33.519 31.823 0.261 0.000 1.049 66 V HN 0.761 nan 8.190 nan 0.000 0.431 67 L N 1.110 122.429 121.223 0.159 0.000 3.970 67 L HA -0.279 4.061 4.340 0.000 0.000 0.425 67 L C 1.037 177.979 176.870 0.120 0.000 1.162 67 L CA 1.346 56.275 54.840 0.149 0.000 0.968 67 L CB -1.467 40.691 42.059 0.165 0.000 1.896 67 L HN 1.341 nan 8.230 nan 0.000 1.006 68 N N -0.942 117.828 118.700 0.117 0.000 2.869 68 N HA -0.179 4.561 4.740 0.000 0.000 0.249 68 N C -0.166 175.388 175.510 0.073 0.000 1.104 68 N CA 1.737 54.840 53.050 0.087 0.000 0.760 68 N CB -0.177 38.351 38.487 0.068 0.000 1.108 68 N HN 0.627 nan 8.380 nan 0.000 0.555 69 K N 0.068 120.520 120.400 0.086 0.000 2.433 69 K HA 0.468 4.788 4.320 0.000 0.000 0.252 69 K C -0.909 175.735 176.600 0.073 0.000 1.015 69 K CA -0.936 55.393 56.287 0.070 0.000 0.860 69 K CB 1.764 34.305 32.500 0.069 0.000 1.359 69 K HN 0.088 nan 8.250 nan 0.000 0.452 70 K N 1.961 122.392 120.400 0.051 0.000 2.535 70 K HA 0.305 4.625 4.320 0.000 0.000 0.253 70 K C -0.878 175.739 176.600 0.028 0.000 0.953 70 K CA -0.552 55.761 56.287 0.044 0.000 0.863 70 K CB 1.267 33.786 32.500 0.031 0.000 1.111 70 K HN 0.505 nan 8.250 nan 0.000 0.431 71 V N 0.424 120.351 119.914 0.022 0.000 3.166 71 V HA 0.701 4.821 4.120 0.000 0.000 0.317 71 V C -0.695 175.393 176.094 -0.010 0.000 1.136 71 V CA -1.098 61.201 62.300 -0.002 0.000 1.035 71 V CB 1.847 33.656 31.823 -0.024 0.000 1.110 71 V HN 0.722 nan 8.190 nan 0.000 0.450 72 R N 0.498 120.985 120.500 -0.021 0.000 2.514 72 R HA 0.837 5.177 4.340 0.000 0.000 0.296 72 R C -0.720 175.559 176.300 -0.035 0.000 1.012 72 R CA -0.017 56.071 56.100 -0.020 0.000 0.897 72 R CB 1.856 32.152 30.300 -0.007 0.000 1.184 72 R HN 1.258 nan 8.270 nan 0.000 0.440 73 A N 1.398 124.190 122.820 -0.047 0.000 2.515 73 A HA 0.618 4.938 4.320 0.000 0.000 0.299 73 A C -0.976 176.588 177.584 -0.034 0.000 1.179 73 A CA -0.667 51.337 52.037 -0.055 0.000 0.656 73 A CB 1.696 20.635 19.000 -0.102 0.000 1.306 73 A HN 0.425 nan 8.150 nan 0.000 0.459 74 T N 1.140 115.677 114.554 -0.028 0.000 2.817 74 T HA 0.593 4.943 4.350 0.000 0.000 0.293 74 T C -0.324 174.374 174.700 -0.002 0.000 0.964 74 T CA 0.371 62.476 62.100 0.009 0.000 1.085 74 T CB 0.083 68.958 68.868 0.011 0.000 0.921 74 T HN 0.406 nan 8.240 nan 0.000 0.502 75 I N 2.973 123.580 120.570 0.060 0.000 2.582 75 I HA 0.407 4.577 4.170 0.000 0.000 0.292 75 I C -0.375 175.826 176.117 0.140 0.000 1.066 75 I CA -0.923 60.420 61.300 0.072 0.000 1.053 75 I CB 2.208 40.245 38.000 0.063 0.000 1.241 75 I HN 0.431 nan 8.210 nan 0.000 0.421 76 M N 3.972 123.630 119.600 0.096 0.000 2.528 76 M HA 0.457 4.937 4.480 0.000 0.000 0.318 76 M C -0.273 176.091 176.300 0.107 0.000 1.195 76 M CA -0.564 54.778 55.300 0.070 0.000 1.000 76 M CB 2.167 34.783 32.600 0.026 0.000 1.615 76 M HN 0.565 nan 8.290 nan 0.000 0.469 77 T N -0.998 113.603 114.554 0.077 0.000 2.893 77 T HA 0.916 5.266 4.350 0.000 0.000 0.293 77 T C -0.467 174.239 174.700 0.011 0.000 1.027 77 T CA -0.660 61.490 62.100 0.083 0.000 0.988 77 T CB 2.037 71.009 68.868 0.174 0.000 1.043 77 T HN 0.993 nan 8.240 nan 0.000 0.461 78 G N 0.643 109.451 108.800 0.014 0.000 2.356 78 G HA2 0.376 4.336 3.960 0.000 0.000 0.294 78 G HA3 0.376 4.336 3.960 0.000 0.000 0.294 78 G C -1.550 173.352 174.900 0.005 0.000 1.423 78 G CA -0.826 44.272 45.100 -0.002 0.000 0.806 78 G HN 0.637 nan 8.290 nan 0.000 0.527 79 D N 1.239 121.639 120.400 -0.000 0.000 2.600 79 D HA 0.255 4.895 4.640 0.000 0.000 0.226 79 D C 0.405 176.705 176.300 -0.001 0.000 1.119 79 D CA 0.639 54.639 54.000 -0.001 0.000 1.051 79 D CB 0.380 41.178 40.800 -0.003 0.000 1.106 79 D HN 0.360 nan 8.370 nan 0.000 0.491 80 T N 0.675 115.230 114.554 0.000 0.000 2.882 80 T HA 0.309 4.659 4.350 0.000 0.000 0.287 80 T C -1.444 173.250 174.700 -0.011 0.000 0.992 80 T CA -1.718 60.380 62.100 -0.004 0.000 1.076 80 T CB 1.636 70.506 68.868 0.003 0.000 0.961 80 T HN 0.042 nan 8.240 nan 0.000 0.490 81 P HA 0.279 nan 4.420 nan 0.000 0.233 81 P C -0.260 177.023 177.300 -0.028 0.000 1.167 81 P CA 0.402 63.489 63.100 -0.023 0.000 0.770 81 P CB 0.200 31.884 31.700 -0.027 0.000 0.837 82 I N -0.506 120.047 120.570 -0.029 0.000 2.775 82 I HA 0.149 4.319 4.170 0.000 0.000 0.295 82 I C -0.670 175.428 176.117 -0.031 0.000 1.287 82 I CA -1.003 60.274 61.300 -0.038 0.000 1.029 82 I CB 2.105 40.079 38.000 -0.045 0.000 1.282 82 I HN -0.182 nan 8.210 nan 0.000 0.426 83 N N 5.580 124.253 118.700 -0.045 0.000 2.488 83 N HA 0.612 5.353 4.740 0.000 0.000 0.274 83 N C -0.798 174.692 175.510 -0.034 0.000 1.111 83 N CA -0.353 52.681 53.050 -0.027 0.000 0.974 83 N CB 1.654 40.115 38.487 -0.043 0.000 1.089 83 N HN 0.386 nan 8.380 nan 0.000 0.465 84 I N 2.072 122.674 120.570 0.053 0.000 2.509 84 I HA 0.343 4.513 4.170 0.000 0.000 0.293 84 I C -0.995 175.302 176.117 0.301 0.000 1.020 84 I CA -0.688 60.662 61.300 0.084 0.000 1.088 84 I CB 1.300 39.334 38.000 0.057 0.000 1.267 84 I HN 0.346 nan 8.210 nan 0.000 0.430 85 F N 3.845 123.770 119.950 -0.043 0.000 2.388 85 F HA 0.593 5.120 4.527 -0.000 0.000 0.358 85 F C 0.759 176.536 175.800 -0.040 0.000 1.122 85 F CA -1.190 56.788 58.000 -0.038 0.000 1.056 85 F CB 1.362 40.333 39.000 -0.048 0.000 1.155 85 F HN 0.412 nan 8.300 nan 0.000 0.461 86 G N 3.177 112.042 108.800 0.108 0.000 2.568 86 G HA2 0.303 4.263 3.960 0.000 0.000 0.293 86 G HA3 0.303 4.263 3.960 0.000 0.000 0.293 86 G C 0.935 175.845 174.900 0.018 0.000 1.347 86 G CA -0.656 44.473 45.100 0.047 0.000 1.039 86 G HN 0.578 nan 8.290 nan 0.000 0.523 87 R N -0.420 120.085 120.500 0.007 0.000 2.159 87 R HA -0.162 4.178 4.340 0.000 0.000 0.237 87 R C 2.351 178.643 176.300 -0.013 0.000 1.131 87 R CA 1.726 57.825 56.100 -0.000 0.000 0.982 87 R CB -0.342 29.959 30.300 0.001 0.000 0.868 87 R HN 0.781 nan 8.270 nan 0.000 0.453 88 N N 0.342 119.027 118.700 -0.025 0.000 2.166 88 N HA -0.150 4.590 4.740 0.000 0.000 0.186 88 N C 1.622 177.094 175.510 -0.064 0.000 1.019 88 N CA 1.158 54.185 53.050 -0.040 0.000 0.856 88 N CB -0.137 38.325 38.487 -0.042 0.000 0.993 88 N HN 0.179 nan 8.380 nan 0.000 0.426 89 I N 0.536 121.048 120.570 -0.098 0.000 2.270 89 I HA -0.129 4.041 4.170 0.000 0.000 0.239 89 I C 2.166 178.252 176.117 -0.052 0.000 1.080 89 I CA 0.493 61.709 61.300 -0.139 0.000 1.383 89 I CB -0.374 37.416 38.000 -0.350 0.000 1.097 89 I HN 0.136 nan 8.210 nan 0.000 0.420 90 L N 0.387 121.604 121.223 -0.010 0.000 2.034 90 L HA -0.281 4.059 4.340 0.000 0.000 0.217 90 L C 2.591 179.465 176.870 0.007 0.000 1.077 90 L CA 1.827 56.676 54.840 0.014 0.000 0.769 90 L CB -1.714 40.353 42.059 0.014 0.000 0.890 90 L HN 0.292 nan 8.230 nan 0.000 0.435 91 T N -0.053 114.500 114.554 -0.003 0.000 2.803 91 T HA -0.144 4.206 4.350 0.000 0.000 0.269 91 T C 2.005 176.705 174.700 -0.000 0.000 1.052 91 T CA 1.352 63.452 62.100 -0.000 0.000 1.136 91 T CB -0.220 68.646 68.868 -0.003 0.000 0.864 91 T HN 0.507 nan 8.240 nan 0.000 0.467 92 A N 1.056 123.870 122.820 -0.010 0.000 1.968 92 A HA 0.138 4.458 4.320 0.000 0.000 0.217 92 A C 2.122 179.710 177.584 0.007 0.000 1.169 92 A CA 0.861 52.893 52.037 -0.008 0.000 0.638 92 A CB -0.553 18.432 19.000 -0.024 0.000 0.812 92 A HN 0.517 nan 8.150 nan 0.000 0.446 93 L N -1.382 119.851 121.223 0.017 0.000 2.492 93 L HA 0.206 4.546 4.340 0.000 0.000 0.223 93 L C 1.559 178.452 176.870 0.038 0.000 1.132 93 L CA 0.526 55.388 54.840 0.036 0.000 0.850 93 L CB -0.415 41.679 42.059 0.058 0.000 0.966 93 L HN 0.527 nan 8.230 nan 0.000 0.454 94 G N 0.364 109.182 108.800 0.030 0.000 2.171 94 G HA2 -0.247 3.713 3.960 0.000 0.000 0.238 94 G HA3 -0.247 3.713 3.960 0.000 0.000 0.238 94 G C 0.160 175.084 174.900 0.040 0.000 1.039 94 G CA -0.229 44.890 45.100 0.031 0.000 0.759 94 G HN 0.144 nan 8.290 nan 0.000 0.501 95 M N 0.843 120.467 119.600 0.040 0.000 2.274 95 M HA 0.524 5.004 4.480 0.000 0.000 0.344 95 M C 0.816 177.138 176.300 0.037 0.000 1.161 95 M CA 0.196 55.524 55.300 0.047 0.000 1.126 95 M CB 1.524 34.146 32.600 0.037 0.000 1.522 95 M HN 0.699 nan 8.290 nan 0.000 0.461 96 S N 2.691 118.417 115.700 0.044 0.000 2.627 96 S HA 0.691 5.161 4.470 0.000 0.000 0.283 96 S C -1.018 173.607 174.600 0.042 0.000 1.127 96 S CA -1.091 57.130 58.200 0.036 0.000 0.863 96 S CB 1.772 64.993 63.200 0.034 0.000 1.121 96 S HN 0.742 nan 8.310 nan 0.000 0.479 97 L N 2.205 123.448 121.223 0.033 0.000 2.289 97 L HA 0.564 4.904 4.340 0.000 0.000 0.285 97 L C -0.603 176.289 176.870 0.036 0.000 1.049 97 L CA -0.447 54.414 54.840 0.035 0.000 0.804 97 L CB 0.823 42.897 42.059 0.025 0.000 1.195 97 L HN 0.790 nan 8.230 nan 0.000 0.428 98 N N 4.946 123.671 118.700 0.042 0.000 2.405 98 N HA 0.705 5.445 4.740 0.000 0.000 0.285 98 N C -1.358 174.173 175.510 0.035 0.000 1.262 98 N CA -0.590 52.482 53.050 0.037 0.000 0.773 98 N CB 3.245 41.755 38.487 0.039 0.000 1.490 98 N HN 0.359 nan 8.380 nan 0.000 0.486 99 L N 0.000 121.240 121.223 0.029 0.000 2.949 99 L HA 0.000 4.340 4.340 0.000 0.000 0.249 99 L CA 0.000 54.855 54.840 0.025 0.000 0.813 99 L CB 0.000 42.074 42.059 0.024 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502