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 1vs5_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTRL IERLGLRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.639 174.600 0.065 0.000 1.055 1 S CA 0.000 58.221 58.200 0.035 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 L N 1.917 123.165 121.223 0.043 0.000 2.724 2 L HA 0.576 4.916 4.340 0.000 0.000 0.258 2 L C -1.241 175.633 176.870 0.007 0.000 0.967 2 L CA -0.150 54.710 54.840 0.034 0.000 0.891 2 L CB 1.928 44.008 42.059 0.036 0.000 1.456 2 L HN 0.671 nan 8.230 nan 0.000 0.416 3 S N -0.315 115.377 115.700 -0.013 0.000 2.523 3 S HA 0.219 4.689 4.470 0.000 0.000 0.275 3 S C 1.127 175.723 174.600 -0.007 0.000 1.281 3 S CA 0.110 58.301 58.200 -0.015 0.000 1.050 3 S CB 1.371 64.552 63.200 -0.031 0.000 0.937 3 S HN 0.844 nan 8.310 nan 0.000 0.492 4 T N 0.299 114.851 114.554 -0.003 0.000 2.699 4 T HA -0.221 4.129 4.350 0.000 0.000 0.268 4 T C 1.294 175.995 174.700 0.001 0.000 1.036 4 T CA 1.613 63.714 62.100 0.001 0.000 1.147 4 T CB -0.921 67.947 68.868 0.001 0.000 0.862 4 T HN 0.751 nan 8.240 nan 0.000 0.446 5 E N 1.004 121.202 120.200 -0.004 0.000 2.396 5 E HA -0.017 4.334 4.350 0.000 0.000 0.200 5 E C 2.178 178.777 176.600 -0.002 0.000 1.023 5 E CA 0.831 57.229 56.400 -0.003 0.000 0.857 5 E CB -0.195 29.501 29.700 -0.008 0.000 0.775 5 E HN 0.783 nan 8.360 nan 0.000 0.525 6 A N -0.033 122.785 122.820 -0.003 0.000 2.013 6 A HA -0.002 4.318 4.320 0.000 0.000 0.204 6 A C 2.233 179.827 177.584 0.017 0.000 1.262 6 A CA 0.671 52.709 52.037 0.001 0.000 0.800 6 A CB -0.180 18.809 19.000 -0.018 0.000 0.909 6 A HN 0.194 nan 8.150 nan 0.000 0.472 7 T N 0.477 115.040 114.554 0.015 0.000 2.668 7 T HA -0.006 4.344 4.350 0.000 0.000 0.262 7 T C 2.063 176.781 174.700 0.030 0.000 1.045 7 T CA 1.494 63.608 62.100 0.023 0.000 1.152 7 T CB -0.702 68.176 68.868 0.016 0.000 0.864 7 T HN 0.514 nan 8.240 nan 0.000 0.419 8 A N 1.350 124.183 122.820 0.022 0.000 2.216 8 A HA 0.018 4.338 4.320 0.000 0.000 0.214 8 A C 2.221 179.821 177.584 0.027 0.000 1.160 8 A CA 1.437 53.488 52.037 0.023 0.000 0.725 8 A CB -0.615 18.394 19.000 0.015 0.000 0.784 8 A HN 0.567 nan 8.150 nan 0.000 0.472 9 K N -0.112 120.306 120.400 0.029 0.000 2.029 9 K HA 0.063 4.383 4.320 0.000 0.000 0.205 9 K C 1.902 178.533 176.600 0.052 0.000 1.042 9 K CA 1.019 57.324 56.287 0.029 0.000 0.949 9 K CB -0.297 32.216 32.500 0.021 0.000 0.740 9 K HN 0.375 nan 8.250 nan 0.000 0.442 10 I N 1.241 121.861 120.570 0.083 0.000 2.264 10 I HA -0.229 3.941 4.170 0.000 0.000 0.248 10 I C 2.052 178.293 176.117 0.208 0.000 1.111 10 I CA 1.023 62.422 61.300 0.166 0.000 1.382 10 I CB -0.054 38.061 38.000 0.192 0.000 1.060 10 I HN 0.139 nan 8.210 nan 0.000 0.418 11 V N 0.489 120.483 119.914 0.134 0.000 2.453 11 V HA -0.284 3.836 4.120 0.000 0.000 0.252 11 V C 2.011 178.169 176.094 0.107 0.000 1.068 11 V CA 2.569 64.942 62.300 0.123 0.000 1.070 11 V CB -0.344 31.520 31.823 0.069 0.000 0.664 11 V HN 0.572 nan 8.190 nan 0.000 0.461 12 S N -0.309 115.431 115.700 0.066 0.000 2.710 12 S HA 0.155 4.625 4.470 0.000 0.000 0.224 12 S C 1.215 175.806 174.600 -0.015 0.000 0.948 12 S CA 0.141 58.357 58.200 0.027 0.000 0.949 12 S CB -0.080 63.127 63.200 0.011 0.000 0.778 12 S HN 0.751 nan 8.310 nan 0.000 0.498 13 E N -0.538 119.649 120.200 -0.022 0.000 2.421 13 E HA 0.174 4.524 4.350 0.000 0.000 0.209 13 E C 0.237 176.570 176.600 -0.445 0.000 0.871 13 E CA 0.416 56.669 56.400 -0.246 0.000 1.064 13 E CB 0.213 29.707 29.700 -0.343 0.000 1.075 13 E HN 0.516 nan 8.360 nan 0.000 0.513 14 F N 0.821 120.774 119.950 0.006 0.000 2.752 14 F HA 0.268 4.795 4.527 -0.000 0.000 0.310 14 F C 1.435 177.243 175.800 0.012 0.000 1.097 14 F CA -0.289 57.716 58.000 0.009 0.000 1.238 14 F CB 0.480 39.486 39.000 0.010 0.000 1.061 14 F HN -0.149 nan 8.300 nan 0.000 0.591 15 G N 1.181 110.081 108.800 0.167 0.000 2.299 15 G HA2 0.072 4.032 3.960 0.000 0.000 0.256 15 G HA3 0.072 4.032 3.960 0.000 0.000 0.256 15 G C 0.786 175.725 174.900 0.066 0.000 1.259 15 G CA -0.419 44.743 45.100 0.105 0.000 0.943 15 G HN 0.301 nan 8.290 nan 0.000 0.479 16 R N 1.566 122.106 120.500 0.065 0.000 2.377 16 R HA 0.008 4.349 4.340 0.000 0.000 0.207 16 R C 0.436 176.754 176.300 0.031 0.000 1.075 16 R CA 1.347 57.474 56.100 0.046 0.000 1.035 16 R CB -0.092 30.238 30.300 0.049 0.000 0.857 16 R HN 0.800 nan 8.270 nan 0.000 0.475 17 D N -1.053 119.365 120.400 0.031 0.000 4.449 17 D HA 0.339 4.979 4.640 0.000 0.000 0.298 17 D C -0.906 175.406 176.300 0.021 0.000 1.684 17 D CA -0.633 53.381 54.000 0.022 0.000 0.981 17 D CB 0.239 41.052 40.800 0.022 0.000 1.459 17 D HN -0.056 nan 8.370 nan 0.000 0.673 18 A N -0.358 122.473 122.820 0.019 0.000 2.371 18 A HA 0.573 4.894 4.320 0.000 0.000 0.311 18 A C -0.099 177.497 177.584 0.020 0.000 1.068 18 A CA -0.170 51.878 52.037 0.017 0.000 0.744 18 A CB 1.059 20.066 19.000 0.011 0.000 1.239 18 A HN 0.625 nan 8.150 nan 0.000 0.435 19 N N 0.433 119.146 118.700 0.022 0.000 2.714 19 N HA -0.191 4.549 4.740 0.000 0.000 0.250 19 N C -0.449 175.075 175.510 0.023 0.000 1.117 19 N CA 1.536 54.598 53.050 0.021 0.000 0.719 19 N CB -0.828 37.668 38.487 0.015 0.000 1.081 19 N HN 0.834 nan 8.380 nan 0.000 0.557 20 D N -1.702 118.716 120.400 0.030 0.000 2.845 20 D HA 0.126 4.766 4.640 0.000 0.000 0.235 20 D C 1.325 177.645 176.300 0.034 0.000 1.158 20 D CA 0.204 54.223 54.000 0.031 0.000 0.990 20 D CB -0.428 40.394 40.800 0.037 0.000 1.094 20 D HN 0.345 nan 8.370 nan 0.000 0.486 21 T N -3.450 111.120 114.554 0.027 0.000 3.052 21 T HA -0.095 4.255 4.350 0.000 0.000 0.270 21 T C 1.776 176.485 174.700 0.015 0.000 1.147 21 T CA 0.754 62.868 62.100 0.024 0.000 1.089 21 T CB -0.174 68.704 68.868 0.017 0.000 0.875 21 T HN 0.367 nan 8.240 nan 0.000 0.541 22 G N 1.074 109.883 108.800 0.014 0.000 2.441 22 G HA2 0.085 4.045 3.960 0.000 0.000 0.212 22 G HA3 0.085 4.045 3.960 0.000 0.000 0.212 22 G C 0.636 175.540 174.900 0.007 0.000 1.164 22 G CA 0.186 45.288 45.100 0.003 0.000 0.811 22 G HN 0.626 nan 8.290 nan 0.000 0.535 23 S N 0.998 116.713 115.700 0.026 0.000 2.952 23 S HA -0.031 4.439 4.470 0.000 0.000 0.351 23 S C 2.137 176.758 174.600 0.036 0.000 1.211 23 S CA 1.131 59.357 58.200 0.043 0.000 1.002 23 S CB 0.334 63.572 63.200 0.064 0.000 0.702 23 S HN 0.651 nan 8.310 nan 0.000 0.495 24 T N 2.780 117.364 114.554 0.051 0.000 2.635 24 T HA -0.209 4.141 4.350 0.000 0.000 0.267 24 T C 1.415 176.132 174.700 0.028 0.000 1.040 24 T CA 1.714 63.843 62.100 0.047 0.000 1.156 24 T CB -0.765 68.182 68.868 0.132 0.000 0.863 24 T HN 0.739 nan 8.240 nan 0.000 0.430 25 E N 0.742 120.976 120.200 0.057 0.000 2.086 25 E HA -0.132 4.218 4.350 0.000 0.000 0.205 25 E C 2.254 178.820 176.600 -0.057 0.000 1.027 25 E CA 1.657 58.082 56.400 0.042 0.000 0.830 25 E CB -0.764 29.028 29.700 0.153 0.000 0.751 25 E HN 0.459 nan 8.360 nan 0.000 0.456 26 V N 0.427 120.358 119.914 0.028 0.000 2.216 26 V HA -0.343 3.778 4.120 0.000 0.000 0.242 26 V C 2.482 178.530 176.094 -0.076 0.000 1.042 26 V CA 2.320 64.628 62.300 0.013 0.000 0.991 26 V CB -0.950 30.913 31.823 0.067 0.000 0.633 26 V HN 0.420 nan 8.190 nan 0.000 0.449 27 Q N -0.081 119.696 119.800 -0.038 0.000 2.028 27 Q HA -0.288 4.052 4.340 0.000 0.000 0.213 27 Q C 2.165 178.117 176.000 -0.081 0.000 1.017 27 Q CA 3.496 59.271 55.803 -0.046 0.000 0.875 27 Q CB -0.464 28.254 28.738 -0.033 0.000 0.962 27 Q HN 0.443 nan 8.270 nan 0.000 0.413 28 V N 1.307 121.168 119.914 -0.088 0.000 2.220 28 V HA -0.375 3.745 4.120 0.000 0.000 0.250 28 V C 2.528 178.512 176.094 -0.183 0.000 1.056 28 V CA 2.363 64.600 62.300 -0.104 0.000 1.016 28 V CB -1.489 30.286 31.823 -0.080 0.000 0.639 28 V HN 0.646 nan 8.190 nan 0.000 0.446 29 A N -0.443 122.165 122.820 -0.353 0.000 1.908 29 A HA -0.238 4.082 4.320 0.000 0.000 0.218 29 A C 2.168 179.574 177.584 -0.298 0.000 1.181 29 A CA 2.271 53.980 52.037 -0.548 0.000 0.627 29 A CB -0.671 17.445 19.000 -1.473 0.000 0.818 29 A HN 0.490 nan 8.150 nan 0.000 0.445 30 L N -0.687 120.416 121.223 -0.199 0.000 2.191 30 L HA -0.110 4.230 4.340 0.000 0.000 0.212 30 L C 2.059 178.902 176.870 -0.046 0.000 1.103 30 L CA 1.390 56.183 54.840 -0.078 0.000 0.769 30 L CB -0.330 41.705 42.059 -0.039 0.000 0.908 30 L HN 0.277 nan 8.230 nan 0.000 0.438 31 L N -1.077 120.110 121.223 -0.059 0.000 2.072 31 L HA -0.135 4.205 4.340 0.000 0.000 0.205 31 L C 2.398 179.258 176.870 -0.016 0.000 1.079 31 L CA 1.899 56.723 54.840 -0.028 0.000 0.752 31 L CB -1.762 40.278 42.059 -0.031 0.000 0.906 31 L HN 0.300 nan 8.230 nan 0.000 0.436 32 T N 0.514 115.043 114.554 -0.042 0.000 2.665 32 T HA -0.224 4.126 4.350 0.000 0.000 0.268 32 T C 1.996 176.706 174.700 0.016 0.000 1.035 32 T CA 1.561 63.648 62.100 -0.022 0.000 1.151 32 T CB -0.286 68.553 68.868 -0.048 0.000 0.862 32 T HN 0.428 nan 8.240 nan 0.000 0.438 33 A N 1.364 124.194 122.820 0.017 0.000 1.849 33 A HA -0.261 4.060 4.320 0.000 0.000 0.217 33 A C 2.271 179.917 177.584 0.104 0.000 1.202 33 A CA 2.210 54.280 52.037 0.055 0.000 0.629 33 A CB -1.092 17.933 19.000 0.041 0.000 0.834 33 A HN 0.568 nan 8.150 nan 0.000 0.447 34 Q N -0.687 119.170 119.800 0.095 0.000 2.248 34 Q HA -0.172 4.168 4.340 0.000 0.000 0.208 34 Q C 1.899 177.982 176.000 0.138 0.000 0.984 34 Q CA 1.549 57.436 55.803 0.140 0.000 0.875 34 Q CB -0.251 28.544 28.738 0.095 0.000 0.910 34 Q HN 0.782 nan 8.270 nan 0.000 0.433 35 I N -0.061 120.566 120.570 0.094 0.000 2.206 35 I HA -0.243 3.927 4.170 0.000 0.000 0.239 35 I C 1.806 177.979 176.117 0.093 0.000 1.078 35 I CA 1.138 62.483 61.300 0.075 0.000 1.367 35 I CB -0.381 37.636 38.000 0.028 0.000 1.078 35 I HN 0.279 nan 8.210 nan 0.000 0.413 36 N N -0.038 118.717 118.700 0.091 0.000 2.104 36 N HA -0.301 4.439 4.740 0.000 0.000 0.190 36 N C 1.935 177.537 175.510 0.153 0.000 1.024 36 N CA 1.412 54.522 53.050 0.100 0.000 0.853 36 N CB -0.311 38.227 38.487 0.085 0.000 1.008 36 N HN 0.363 nan 8.380 nan 0.000 0.424 37 H N 1.052 120.169 119.070 0.078 0.000 2.421 37 H HA 0.024 4.580 4.556 0.000 0.000 0.298 37 H C 1.809 177.217 175.328 0.133 0.000 1.087 37 H CA 1.190 57.289 56.048 0.085 0.000 1.330 37 H CB -0.233 29.565 29.762 0.060 0.000 1.388 37 H HN 0.186 nan 8.280 nan 0.000 0.526 38 L N -0.191 121.031 121.223 -0.002 0.000 2.240 38 L HA -0.077 4.264 4.340 0.000 0.000 0.211 38 L C 2.634 179.707 176.870 0.338 0.000 1.106 38 L CA 1.118 56.025 54.840 0.112 0.000 0.793 38 L CB -0.340 41.940 42.059 0.369 0.000 0.927 38 L HN 0.375 nan 8.230 nan 0.000 0.446 39 Q N 0.185 120.120 119.800 0.225 0.000 2.234 39 Q HA -0.188 4.152 4.340 0.000 0.000 0.206 39 Q C 2.029 178.130 176.000 0.169 0.000 0.980 39 Q CA 1.731 57.649 55.803 0.192 0.000 0.869 39 Q CB -0.138 28.656 28.738 0.094 0.000 0.912 39 Q HN 0.496 nan 8.270 nan 0.000 0.436 40 G N -0.807 108.072 108.800 0.131 0.000 2.430 40 G HA2 -0.266 3.695 3.960 0.000 0.000 0.216 40 G HA3 -0.266 3.695 3.960 0.000 0.000 0.216 40 G C 1.122 176.088 174.900 0.109 0.000 1.146 40 G CA 0.840 46.004 45.100 0.106 0.000 0.793 40 G HN 0.523 nan 8.290 nan 0.000 0.537 41 H N 0.205 119.260 119.070 -0.025 0.000 2.333 41 H HA 0.084 4.640 4.556 0.000 0.000 0.302 41 H C 1.876 177.145 175.328 -0.099 0.000 1.075 41 H CA 0.945 56.917 56.048 -0.126 0.000 1.348 41 H CB -0.465 29.078 29.762 -0.365 0.000 1.393 41 H HN 0.290 nan 8.280 nan 0.000 0.509 42 F N 0.465 120.239 119.950 -0.293 0.000 2.451 42 F HA 0.078 4.605 4.527 0.000 0.000 0.299 42 F C 2.639 178.359 175.800 -0.134 0.000 1.101 42 F CA 0.712 58.529 58.000 -0.305 0.000 1.436 42 F CB -0.464 38.433 39.000 -0.172 0.000 1.074 42 F HN 0.367 nan 8.300 nan 0.000 0.553 43 A N -0.591 122.277 122.820 0.080 0.000 1.972 43 A HA -0.154 4.166 4.320 0.000 0.000 0.219 43 A C 1.259 178.849 177.584 0.010 0.000 1.169 43 A CA 1.035 53.103 52.037 0.051 0.000 0.635 43 A CB -0.453 18.577 19.000 0.051 0.000 0.810 43 A HN 0.393 nan 8.150 nan 0.000 0.446 44 E N -3.073 117.127 120.200 0.001 0.000 2.239 44 E HA 0.437 4.787 4.350 0.000 0.000 0.261 44 E C 0.463 177.042 176.600 -0.035 0.000 1.016 44 E CA -0.287 56.062 56.400 -0.085 0.000 0.882 44 E CB 0.549 30.146 29.700 -0.171 0.000 1.190 44 E HN 0.488 nan 8.360 nan 0.000 0.415 45 H N 0.823 119.824 119.070 -0.115 0.000 4.955 45 H HA -0.351 4.206 4.556 0.000 0.000 0.059 45 H C 0.977 176.227 175.328 -0.129 0.000 0.580 45 H CA 2.067 58.038 56.048 -0.129 0.000 0.969 45 H CB -1.163 28.482 29.762 -0.195 0.000 0.469 45 H HN 0.755 nan 8.280 nan 0.000 0.792 46 K N -1.948 118.450 120.400 -0.002 0.000 10.883 46 K HA -0.394 3.926 4.320 0.000 0.000 0.526 46 K C 1.226 177.741 176.600 -0.142 0.000 0.382 46 K CA 2.122 58.390 56.287 -0.032 0.000 1.943 46 K CB -1.349 31.137 32.500 -0.023 0.000 0.766 46 K HN 0.396 nan 8.250 nan 0.000 1.214 47 K N 1.501 121.807 120.400 -0.157 0.000 2.366 47 K HA -0.155 4.165 4.320 0.000 0.000 0.202 47 K C 0.475 176.826 176.600 -0.415 0.000 1.045 47 K CA 1.290 57.398 56.287 -0.299 0.000 0.934 47 K CB -0.337 32.109 32.500 -0.090 0.000 0.746 47 K HN 0.289 nan 8.250 nan 0.000 0.470 48 D N 0.728 121.001 120.400 -0.211 0.000 2.429 48 D HA -0.057 4.584 4.640 0.000 0.000 0.253 48 D C 0.701 176.981 176.300 -0.034 0.000 1.294 48 D CA 0.320 54.264 54.000 -0.094 0.000 1.063 48 D CB 0.168 40.892 40.800 -0.127 0.000 1.096 48 D HN 0.161 nan 8.370 nan 0.000 0.516 49 H N 2.225 121.400 119.070 0.174 0.000 2.384 49 H HA -0.046 4.510 4.556 0.000 0.000 0.300 49 H C 1.184 176.570 175.328 0.097 0.000 1.057 49 H CA 0.916 57.030 56.048 0.111 0.000 1.370 49 H CB -0.126 29.636 29.762 -0.001 0.000 1.417 49 H HN 0.591 nan 8.280 nan 0.000 0.527 50 H N 0.157 119.342 119.070 0.191 0.000 2.518 50 H HA -0.062 4.494 4.556 0.000 0.000 0.294 50 H C 2.060 177.466 175.328 0.130 0.000 1.083 50 H CA 1.345 57.468 56.048 0.127 0.000 1.264 50 H CB 0.182 29.993 29.762 0.081 0.000 1.370 50 H HN 0.132 nan 8.280 nan 0.000 0.560 51 S N -0.812 115.055 115.700 0.278 0.000 2.470 51 S HA 0.026 4.496 4.470 0.000 0.000 0.222 51 S C 1.998 176.871 174.600 0.455 0.000 1.024 51 S CA 0.212 58.582 58.200 0.283 0.000 0.931 51 S CB 0.294 63.595 63.200 0.168 0.000 0.791 51 S HN 0.316 nan 8.310 nan 0.000 0.513 52 R N 1.501 122.285 120.500 0.473 0.000 2.148 52 R HA 0.163 4.503 4.340 0.000 0.000 0.223 52 R C 2.377 178.711 176.300 0.056 0.000 1.088 52 R CA 0.608 56.820 56.100 0.186 0.000 0.985 52 R CB -0.043 30.318 30.300 0.102 0.000 0.880 52 R HN 0.001 nan 8.270 nan 0.000 0.451 53 R N -0.100 120.455 120.500 0.092 0.000 2.105 53 R HA -0.060 4.280 4.340 0.000 0.000 0.239 53 R C 1.907 178.230 176.300 0.038 0.000 1.135 53 R CA 1.816 57.936 56.100 0.035 0.000 0.967 53 R CB -0.826 29.488 30.300 0.023 0.000 0.861 53 R HN 0.434 nan 8.270 nan 0.000 0.442 54 G N 0.582 109.431 108.800 0.081 0.000 2.421 54 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 54 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 54 G C 1.453 176.387 174.900 0.056 0.000 1.143 54 G CA 0.365 45.508 45.100 0.072 0.000 0.784 54 G HN 0.311 nan 8.290 nan 0.000 0.541 55 L N 0.743 122.003 121.223 0.062 0.000 1.989 55 L HA 0.015 4.355 4.340 0.000 0.000 0.211 55 L C 2.662 179.493 176.870 -0.065 0.000 1.071 55 L CA 1.598 56.422 54.840 -0.025 0.000 0.749 55 L CB -0.573 41.324 42.059 -0.269 0.000 0.890 55 L HN 0.202 nan 8.230 nan 0.000 0.431 56 L N -0.681 120.497 121.223 -0.075 0.000 2.083 56 L HA -0.181 4.159 4.340 0.000 0.000 0.209 56 L C 2.824 179.675 176.870 -0.031 0.000 1.083 56 L CA 1.102 55.905 54.840 -0.062 0.000 0.752 56 L CB -0.831 41.194 42.059 -0.057 0.000 0.899 56 L HN 0.366 nan 8.230 nan 0.000 0.433 57 R N 1.674 122.165 120.500 -0.015 0.000 2.103 57 R HA -0.210 4.130 4.340 0.000 0.000 0.234 57 R C 2.283 178.580 176.300 -0.005 0.000 1.132 57 R CA 2.558 58.655 56.100 -0.005 0.000 0.925 57 R CB -0.639 29.665 30.300 0.007 0.000 0.842 57 R HN 0.461 nan 8.270 nan 0.000 0.430 58 M N -0.413 119.187 119.600 -0.000 0.000 2.358 58 M HA -0.069 4.411 4.480 0.000 0.000 0.264 58 M C 2.045 178.340 176.300 -0.008 0.000 1.064 58 M CA 1.402 56.702 55.300 -0.000 0.000 1.093 58 M CB -0.412 32.195 32.600 0.012 0.000 1.401 58 M HN -0.109 nan 8.290 nan 0.000 0.440 59 V N 1.496 121.400 119.914 -0.017 0.000 2.273 59 V HA -0.198 3.923 4.120 0.000 0.000 0.242 59 V C 2.945 179.032 176.094 -0.013 0.000 1.035 59 V CA 2.203 64.490 62.300 -0.021 0.000 1.013 59 V CB -0.634 31.166 31.823 -0.039 0.000 0.652 59 V HN 0.709 nan 8.190 nan 0.000 0.452 60 S N 0.373 116.065 115.700 -0.014 0.000 2.356 60 S HA -0.372 4.099 4.470 0.000 0.000 0.223 60 S C 2.037 176.635 174.600 -0.002 0.000 1.032 60 S CA 2.036 60.232 58.200 -0.008 0.000 1.005 60 S CB -0.697 62.497 63.200 -0.011 0.000 0.867 60 S HN 0.668 nan 8.310 nan 0.000 0.449 61 Q N 1.650 121.447 119.800 -0.005 0.000 2.135 61 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 61 Q C 2.451 178.450 176.000 -0.002 0.000 0.981 61 Q CA 1.540 57.340 55.803 -0.005 0.000 0.856 61 Q CB -0.249 28.483 28.738 -0.009 0.000 0.902 61 Q HN 0.702 nan 8.270 nan 0.000 0.425 62 R N 0.130 120.629 120.500 -0.001 0.000 2.073 62 R HA -0.179 4.162 4.340 0.000 0.000 0.234 62 R C 2.456 178.770 176.300 0.024 0.000 1.134 62 R CA 1.725 57.826 56.100 0.002 0.000 0.952 62 R CB -0.237 30.059 30.300 -0.006 0.000 0.850 62 R HN 0.227 nan 8.270 nan 0.000 0.433 63 R N 0.450 120.966 120.500 0.026 0.000 2.081 63 R HA -0.142 4.198 4.340 0.000 0.000 0.235 63 R C 1.991 178.322 176.300 0.052 0.000 1.131 63 R CA 1.822 57.949 56.100 0.046 0.000 0.960 63 R CB -0.010 30.309 30.300 0.031 0.000 0.856 63 R HN 0.026 nan 8.270 nan 0.000 0.436 64 K N 0.070 120.490 120.400 0.033 0.000 2.160 64 K HA -0.121 4.199 4.320 0.000 0.000 0.206 64 K C 1.759 178.396 176.600 0.061 0.000 1.047 64 K CA 1.065 57.371 56.287 0.033 0.000 0.930 64 K CB -0.092 32.414 32.500 0.011 0.000 0.720 64 K HN 0.138 nan 8.250 nan 0.000 0.450 65 L N -0.290 120.970 121.223 0.062 0.000 2.127 65 L HA -0.019 4.322 4.340 0.000 0.000 0.203 65 L C 2.006 178.984 176.870 0.179 0.000 1.080 65 L CA 1.211 56.111 54.840 0.099 0.000 0.768 65 L CB -0.829 41.259 42.059 0.049 0.000 0.924 65 L HN 0.169 nan 8.230 nan 0.000 0.444 66 L N -0.056 121.267 121.223 0.166 0.000 2.079 66 L HA -0.249 4.091 4.340 0.000 0.000 0.210 66 L C 2.049 179.019 176.870 0.167 0.000 1.081 66 L CA 1.395 56.404 54.840 0.281 0.000 0.752 66 L CB -0.558 41.699 42.059 0.330 0.000 0.896 66 L HN 0.231 nan 8.230 nan 0.000 0.433 67 D N -1.798 118.647 120.400 0.076 0.000 2.144 67 D HA -0.222 4.418 4.640 0.000 0.000 0.200 67 D C 1.871 178.166 176.300 -0.008 0.000 0.978 67 D CA 0.946 54.928 54.000 -0.030 0.000 0.833 67 D CB -0.174 40.627 40.800 0.003 0.000 0.961 67 D HN 0.297 nan 8.370 nan 0.000 0.470 68 Y N 1.303 121.587 120.300 -0.027 0.000 2.070 68 Y HA -0.214 4.337 4.550 0.001 0.000 0.280 68 Y C 1.914 177.806 175.900 -0.013 0.000 1.148 68 Y CA 1.290 59.380 58.100 -0.016 0.000 1.125 68 Y CB -0.372 38.090 38.460 0.003 0.000 0.975 68 Y HN -0.103 nan 8.280 nan 0.000 0.492 69 L N 0.808 122.043 121.223 0.020 0.000 2.051 69 L HA -0.290 4.050 4.340 0.000 0.000 0.214 69 L C 2.393 179.183 176.870 -0.133 0.000 1.076 69 L CA 1.944 56.764 54.840 -0.033 0.000 0.758 69 L CB -1.350 40.834 42.059 0.208 0.000 0.890 69 L HN 0.319 nan 8.230 nan 0.000 0.433 70 K N 0.190 120.463 120.400 -0.212 0.000 2.147 70 K HA -0.111 4.209 4.320 0.000 0.000 0.205 70 K C 1.564 178.026 176.600 -0.229 0.000 1.049 70 K CA 0.898 56.997 56.287 -0.313 0.000 0.936 70 K CB -0.031 32.134 32.500 -0.559 0.000 0.722 70 K HN 0.376 nan 8.250 nan 0.000 0.446 71 R N 0.324 120.675 120.500 -0.248 0.000 2.721 71 R HA 0.095 4.435 4.340 0.000 0.000 0.296 71 R C 0.787 176.906 176.300 -0.303 0.000 1.174 71 R CA 0.052 56.017 56.100 -0.224 0.000 1.129 71 R CB 0.418 30.618 30.300 -0.167 0.000 1.316 71 R HN -0.058 nan 8.270 nan 0.000 0.571 72 K N -0.825 119.386 120.400 -0.314 0.000 3.019 72 K HA 0.063 4.383 4.320 0.000 0.000 0.192 72 K C -0.361 176.142 176.600 -0.162 0.000 1.680 72 K CA 0.253 56.358 56.287 -0.304 0.000 1.375 72 K CB 0.905 33.062 32.500 -0.571 0.000 1.968 72 K HN -0.005 nan 8.250 nan 0.000 0.624 73 D N 1.711 122.034 120.400 -0.127 0.000 2.411 73 D HA 0.116 4.756 4.640 0.000 0.000 0.239 73 D C 1.036 177.331 176.300 -0.008 0.000 1.307 73 D CA -0.035 53.936 54.000 -0.048 0.000 0.930 73 D CB 1.229 42.019 40.800 -0.018 0.000 1.395 73 D HN -0.237 nan 8.370 nan 0.000 0.536 74 V N 3.015 122.921 119.914 -0.014 0.000 2.236 74 V HA -0.383 3.737 4.120 0.000 0.000 0.255 74 V C 2.709 178.854 176.094 0.084 0.000 1.068 74 V CA 2.733 65.046 62.300 0.020 0.000 1.044 74 V CB -1.051 30.775 31.823 0.006 0.000 0.653 74 V HN 0.659 nan 8.190 nan 0.000 0.448 75 A N -0.091 122.763 122.820 0.057 0.000 1.852 75 A HA -0.324 3.996 4.320 0.000 0.000 0.217 75 A C 2.315 179.948 177.584 0.081 0.000 1.215 75 A CA 2.586 54.660 52.037 0.061 0.000 0.641 75 A CB -0.800 18.223 19.000 0.038 0.000 0.838 75 A HN 0.512 nan 8.150 nan 0.000 0.450 76 R N -2.241 118.304 120.500 0.076 0.000 2.178 76 R HA -0.263 4.078 4.340 0.000 0.000 0.257 76 R C 2.085 178.450 176.300 0.108 0.000 1.163 76 R CA 2.137 58.288 56.100 0.085 0.000 0.981 76 R CB -0.758 29.593 30.300 0.084 0.000 0.878 76 R HN 0.754 nan 8.270 nan 0.000 0.454 77 Y N 1.600 121.908 120.300 0.012 0.000 2.036 77 Y HA -0.285 4.265 4.550 -0.000 0.000 0.273 77 Y C 2.767 178.678 175.900 0.019 0.000 1.135 77 Y CA 2.330 60.438 58.100 0.013 0.000 1.106 77 Y CB -0.834 37.625 38.460 -0.001 0.000 0.976 77 Y HN 0.166 nan 8.280 nan 0.000 0.483 78 T N -1.201 113.366 114.554 0.021 0.000 2.833 78 T HA -0.160 4.191 4.350 0.000 0.000 0.269 78 T C 1.855 176.518 174.700 -0.063 0.000 1.054 78 T CA 1.529 63.587 62.100 -0.071 0.000 1.135 78 T CB -0.471 68.432 68.868 0.059 0.000 0.869 78 T HN 0.375 nan 8.240 nan 0.000 0.466 79 R N 0.173 120.667 120.500 -0.009 0.000 2.235 79 R HA 0.277 4.617 4.340 0.000 0.000 0.213 79 R C 2.329 178.634 176.300 0.009 0.000 1.059 79 R CA 0.856 56.961 56.100 0.008 0.000 0.997 79 R CB -0.276 30.043 30.300 0.031 0.000 0.884 79 R HN 0.456 nan 8.270 nan 0.000 0.462 80 L N 0.472 121.681 121.223 -0.024 0.000 2.362 80 L HA 0.116 4.457 4.340 0.000 0.000 0.204 80 L C 2.114 178.945 176.870 -0.066 0.000 1.060 80 L CA 0.508 55.349 54.840 0.003 0.000 0.827 80 L CB -0.005 42.057 42.059 0.005 0.000 1.027 80 L HN 0.044 nan 8.230 nan 0.000 0.474 81 I N -1.646 118.799 120.570 -0.209 0.000 2.381 81 I HA -0.265 3.905 4.170 0.000 0.000 0.255 81 I C 2.100 178.150 176.117 -0.110 0.000 1.140 81 I CA 1.803 62.963 61.300 -0.233 0.000 1.404 81 I CB -0.510 37.238 38.000 -0.421 0.000 1.075 81 I HN 0.362 nan 8.210 nan 0.000 0.433 82 E N 1.873 122.032 120.200 -0.069 0.000 2.060 82 E HA -0.089 4.261 4.350 0.000 0.000 0.189 82 E C 2.309 178.918 176.600 0.014 0.000 0.974 82 E CA 1.028 57.413 56.400 -0.024 0.000 0.808 82 E CB -0.129 29.561 29.700 -0.017 0.000 0.768 82 E HN 0.382 nan 8.360 nan 0.000 0.453 83 R N -0.494 120.036 120.500 0.050 0.000 2.303 83 R HA -0.083 4.257 4.340 0.000 0.000 0.225 83 R C 0.919 177.306 176.300 0.145 0.000 1.114 83 R CA 0.722 56.888 56.100 0.110 0.000 1.007 83 R CB -0.034 30.380 30.300 0.190 0.000 0.861 83 R HN 0.183 nan 8.270 nan 0.000 0.471 84 L N -1.561 119.711 121.223 0.081 0.000 2.731 84 L HA 0.291 4.632 4.340 0.000 0.000 0.240 84 L C 1.060 177.941 176.870 0.018 0.000 1.120 84 L CA 0.504 55.373 54.840 0.049 0.000 0.913 84 L CB 0.600 42.643 42.059 -0.026 0.000 1.213 84 L HN 0.221 nan 8.230 nan 0.000 0.515 85 G N 0.626 109.431 108.800 0.009 0.000 2.273 85 G HA2 -0.276 3.684 3.960 0.000 0.000 0.280 85 G HA3 -0.276 3.684 3.960 0.000 0.000 0.280 85 G C 0.334 175.227 174.900 -0.011 0.000 1.047 85 G CA 0.462 45.563 45.100 0.002 0.000 0.869 85 G HN 0.261 nan 8.290 nan 0.000 0.502 86 L N -2.406 118.798 121.223 -0.031 0.000 2.600 86 L HA 0.665 5.005 4.340 0.000 0.000 0.221 86 L C 1.855 178.707 176.870 -0.030 0.000 1.197 86 L CA -0.113 54.705 54.840 -0.037 0.000 0.838 86 L CB 0.294 42.312 42.059 -0.068 0.000 1.474 86 L HN 0.328 nan 8.230 nan 0.000 0.514 87 R N -0.282 120.206 120.500 -0.019 0.000 2.991 87 R HA -0.221 4.119 4.340 0.000 0.000 0.236 87 R C -0.094 176.207 176.300 0.003 0.000 0.788 87 R CA 1.593 57.692 56.100 -0.001 0.000 1.764 87 R CB -0.823 29.474 30.300 -0.005 0.000 1.289 87 R HN 0.778 nan 8.270 nan 0.000 0.583 88 R N 0.000 120.499 120.500 -0.001 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.101 56.100 0.002 0.000 0.921 88 R CB 0.000 30.301 30.300 0.002 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535