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 1sce_1_A DATA FIRST_RESID 6 DATA SEQUENCE VPRLLTASER ERLEPFIDQI HYSPRYADDE YEYRHVMLPK AMLKAIPTDY DATA SEQUENCE FNPETGTLRI LQEEEWRGLG ITQSLGWEMY EVHVPEPHIL LFKREKD 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.086 176.094 -0.013 0.000 1.182 6 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 6 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 7 P HA 0.433 nan 4.420 nan 0.000 0.269 7 P C -0.279 177.011 177.300 -0.016 0.000 1.209 7 P CA -0.195 62.900 63.100 -0.009 0.000 0.776 7 P CB 0.670 32.367 31.700 -0.005 0.000 0.876 8 R N 2.677 123.157 120.500 -0.032 0.000 2.280 8 R HA 0.319 4.658 4.340 -0.002 0.000 0.326 8 R C 0.063 176.386 176.300 0.037 0.000 1.080 8 R CA -0.626 55.442 56.100 -0.052 0.000 1.002 8 R CB -0.846 29.341 30.300 -0.189 0.000 1.136 8 R HN 0.369 nan 8.270 nan 0.000 0.509 9 L N 2.044 123.293 121.223 0.043 0.000 2.456 9 L HA 0.254 4.592 4.340 -0.002 0.000 0.272 9 L C 0.726 177.656 176.870 0.101 0.000 1.189 9 L CA -0.538 54.344 54.840 0.069 0.000 0.846 9 L CB 0.378 42.458 42.059 0.035 0.000 1.111 9 L HN 0.489 nan 8.230 nan 0.000 0.475 10 L N 1.756 123.050 121.223 0.117 0.000 2.476 10 L HA 0.306 4.645 4.340 -0.002 0.000 0.255 10 L C 0.608 177.522 176.870 0.074 0.000 1.218 10 L CA 0.378 55.289 54.840 0.119 0.000 0.819 10 L CB 0.514 42.624 42.059 0.086 0.000 1.119 10 L HN 0.659 nan 8.230 nan 0.000 0.485 11 T N 1.069 115.665 114.554 0.070 0.000 2.902 11 T HA 0.417 4.766 4.350 -0.002 0.000 0.283 11 T C 1.137 175.862 174.700 0.043 0.000 1.009 11 T CA 0.049 62.179 62.100 0.050 0.000 1.051 11 T CB 1.529 70.427 68.868 0.050 0.000 0.999 11 T HN 0.671 nan 8.240 nan 0.000 0.474 12 A N 1.977 124.816 122.820 0.033 0.000 2.032 12 A HA -0.117 4.202 4.320 -0.002 0.000 0.221 12 A C 2.310 179.913 177.584 0.031 0.000 1.165 12 A CA 2.015 54.069 52.037 0.028 0.000 0.645 12 A CB -0.837 18.176 19.000 0.022 0.000 0.807 12 A HN 0.717 nan 8.150 nan 0.000 0.453 13 S N -0.401 115.319 115.700 0.034 0.000 2.414 13 S HA -0.093 4.376 4.470 -0.002 0.000 0.227 13 S C 1.733 176.359 174.600 0.044 0.000 1.022 13 S CA 1.240 59.461 58.200 0.036 0.000 0.958 13 S CB -0.172 63.049 63.200 0.034 0.000 0.797 13 S HN 0.754 nan 8.310 nan 0.000 0.493 14 E N 1.143 121.374 120.200 0.052 0.000 2.046 14 E HA -0.061 4.287 4.350 -0.002 0.000 0.190 14 E C 2.231 178.863 176.600 0.053 0.000 0.982 14 E CA 0.606 57.043 56.400 0.061 0.000 0.800 14 E CB -0.114 29.632 29.700 0.077 0.000 0.756 14 E HN 0.125 nan 8.360 nan 0.000 0.449 15 R N 1.832 122.359 120.500 0.045 0.000 2.117 15 R HA -0.207 4.131 4.340 -0.002 0.000 0.243 15 R C 1.871 178.196 176.300 0.043 0.000 1.143 15 R CA 1.928 58.050 56.100 0.037 0.000 0.968 15 R CB -0.291 30.027 30.300 0.031 0.000 0.863 15 R HN 0.177 nan 8.270 nan 0.000 0.444 16 E N -0.319 119.905 120.200 0.040 0.000 2.150 16 E HA -0.160 4.188 4.350 -0.002 0.000 0.193 16 E C 1.967 178.595 176.600 0.046 0.000 0.985 16 E CA 0.938 57.358 56.400 0.034 0.000 0.814 16 E CB -0.109 29.607 29.700 0.026 0.000 0.752 16 E HN 0.297 nan 8.360 nan 0.000 0.466 17 R N -0.014 120.525 120.500 0.065 0.000 2.189 17 R HA -0.055 4.284 4.340 -0.002 0.000 0.223 17 R C 1.833 178.233 176.300 0.167 0.000 1.092 17 R CA 0.862 57.019 56.100 0.096 0.000 0.989 17 R CB 0.018 30.375 30.300 0.096 0.000 0.876 17 R HN 0.282 nan 8.270 nan 0.000 0.457 18 L N -0.200 121.115 121.223 0.154 0.000 2.416 18 L HA 0.054 4.393 4.340 -0.002 0.000 0.216 18 L C 1.823 178.819 176.870 0.210 0.000 1.098 18 L CA 0.363 55.351 54.840 0.245 0.000 0.840 18 L CB -0.200 41.935 42.059 0.126 0.000 0.981 18 L HN 0.137 nan 8.230 nan 0.000 0.462 19 E N 1.179 121.431 120.200 0.087 0.000 2.136 19 E HA -0.253 4.095 4.350 -0.002 0.000 0.208 19 E C -0.674 175.907 176.600 -0.032 0.000 1.035 19 E CA 1.843 58.259 56.400 0.028 0.000 0.838 19 E CB -1.088 28.614 29.700 0.003 0.000 0.748 19 E HN 0.492 nan 8.360 nan 0.000 0.459 20 P HA -0.110 nan 4.420 nan 0.000 0.230 20 P C 0.629 177.694 177.300 -0.392 0.000 1.158 20 P CA 1.062 63.974 63.100 -0.313 0.000 0.769 20 P CB -0.015 31.410 31.700 -0.458 0.000 0.807 21 F N -0.518 119.429 119.950 -0.004 0.000 2.698 21 F HA 0.060 4.585 4.527 -0.003 0.000 0.295 21 F C 2.361 178.150 175.800 -0.017 0.000 1.124 21 F CA 0.036 58.030 58.000 -0.009 0.000 1.426 21 F CB -0.756 38.238 39.000 -0.010 0.000 1.120 21 F HN -0.266 nan 8.300 nan 0.000 0.583 22 I N 1.276 121.923 120.570 0.129 0.000 2.236 22 I HA -0.329 3.840 4.170 -0.002 0.000 0.249 22 I C 2.199 178.341 176.117 0.042 0.000 1.102 22 I CA 1.781 63.128 61.300 0.079 0.000 1.365 22 I CB -1.331 36.702 38.000 0.057 0.000 1.051 22 I HN 0.343 nan 8.210 nan 0.000 0.420 23 D N 0.344 120.756 120.400 0.019 0.000 2.347 23 D HA -0.181 4.457 4.640 -0.002 0.000 0.215 23 D C 1.344 177.619 176.300 -0.042 0.000 0.976 23 D CA 0.582 54.577 54.000 -0.009 0.000 0.884 23 D CB -0.118 40.674 40.800 -0.014 0.000 0.915 23 D HN 0.418 nan 8.370 nan 0.000 0.526 24 Q N 0.304 120.096 119.800 -0.013 0.000 2.247 24 Q HA 0.345 4.684 4.340 -0.002 0.000 0.211 24 Q C 0.392 176.322 176.000 -0.117 0.000 0.861 24 Q CA -0.131 55.654 55.803 -0.031 0.000 0.949 24 Q CB 0.975 29.782 28.738 0.115 0.000 1.115 24 Q HN 0.315 nan 8.270 nan 0.000 0.507 25 I N 2.150 122.629 120.570 -0.150 0.000 2.517 25 I HA 0.010 4.179 4.170 -0.002 0.000 0.285 25 I C -0.149 175.657 176.117 -0.518 0.000 1.106 25 I CA -0.031 61.122 61.300 -0.245 0.000 1.402 25 I CB 0.279 38.143 38.000 -0.226 0.000 1.399 25 I HN 0.205 nan 8.210 nan 0.000 0.535 26 H N 5.314 124.157 119.070 -0.380 0.000 2.502 26 H HA 0.497 5.053 4.556 -0.001 0.000 0.338 26 H C -1.190 173.754 175.328 -0.640 0.000 1.155 26 H CA -0.124 55.705 56.048 -0.365 0.000 1.237 26 H CB 1.131 30.799 29.762 -0.157 0.000 1.534 26 H HN 0.318 nan 8.280 nan 0.000 0.523 27 Y N 0.006 120.299 120.300 -0.011 0.000 2.446 27 Y HA 0.354 4.903 4.550 -0.002 0.000 0.345 27 Y C 0.304 176.107 175.900 -0.161 0.000 0.984 27 Y CA -0.903 57.119 58.100 -0.130 0.000 1.058 27 Y CB 1.811 40.185 38.460 -0.144 0.000 1.220 27 Y HN 0.682 nan 8.280 nan 0.000 0.455 28 S N 1.908 117.497 115.700 -0.185 0.000 2.730 28 S HA 0.719 5.188 4.470 -0.002 0.000 0.284 28 S C -2.719 171.741 174.600 -0.233 0.000 1.153 28 S CA -1.474 56.567 58.200 -0.265 0.000 0.995 28 S CB 1.453 64.230 63.200 -0.705 0.000 1.058 28 S HN 0.328 nan 8.310 nan 0.000 0.552 29 P HA 0.279 nan 4.420 nan 0.000 0.273 29 P C -0.798 176.187 177.300 -0.524 0.000 1.250 29 P CA -0.563 62.308 63.100 -0.381 0.000 0.793 29 P CB 0.352 31.761 31.700 -0.485 0.000 1.011 30 R N 1.295 121.589 120.500 -0.344 0.000 2.221 30 R HA 0.307 4.646 4.340 -0.002 0.000 0.327 30 R C -1.028 175.154 176.300 -0.196 0.000 1.033 30 R CA -0.222 55.805 56.100 -0.121 0.000 0.887 30 R CB -0.066 30.306 30.300 0.119 0.000 1.057 30 R HN 0.369 nan 8.270 nan 0.000 0.455 31 Y N 2.331 122.774 120.300 0.238 0.000 2.496 31 Y HA 0.712 5.261 4.550 -0.002 0.000 0.331 31 Y C 0.397 176.485 175.900 0.312 0.000 1.140 31 Y CA -0.463 57.783 58.100 0.244 0.000 1.166 31 Y CB 2.184 40.792 38.460 0.247 0.000 1.249 31 Y HN 0.769 nan 8.280 nan 0.000 0.479 32 A N 1.057 124.134 122.820 0.429 0.000 2.569 32 A HA 0.808 5.126 4.320 -0.002 0.000 0.290 32 A C -1.415 176.367 177.584 0.330 0.000 1.136 32 A CA -0.424 51.819 52.037 0.343 0.000 0.710 32 A CB 1.816 20.929 19.000 0.189 0.000 1.303 32 A HN 0.734 nan 8.150 nan 0.000 0.413 33 D N -1.729 118.848 120.400 0.295 0.000 3.009 33 D HA 0.197 4.836 4.640 -0.002 0.000 0.318 33 D C 0.277 176.678 176.300 0.169 0.000 1.273 33 D CA 0.294 54.440 54.000 0.244 0.000 1.001 33 D CB -0.542 40.450 40.800 0.320 0.000 1.411 33 D HN 0.462 nan 8.370 nan 0.000 0.577 34 D N 0.131 120.619 120.400 0.147 0.000 2.192 34 D HA -0.276 4.363 4.640 -0.002 0.000 0.189 34 D C 0.685 177.026 176.300 0.067 0.000 1.007 34 D CA 1.987 56.046 54.000 0.099 0.000 0.859 34 D CB -0.084 40.775 40.800 0.098 0.000 0.936 34 D HN 0.770 nan 8.370 nan 0.000 0.447 35 E N -1.827 118.433 120.200 0.100 0.000 2.846 35 E HA 0.178 4.526 4.350 -0.002 0.000 0.211 35 E C -0.663 175.764 176.600 -0.287 0.000 0.975 35 E CA -0.561 55.802 56.400 -0.063 0.000 1.211 35 E CB 0.166 29.814 29.700 -0.087 0.000 1.052 35 E HN 0.290 nan 8.360 nan 0.000 0.487 36 Y N 0.853 121.095 120.300 -0.097 0.000 2.562 36 Y HA 0.404 4.953 4.550 -0.002 0.000 0.345 36 Y C -0.332 175.363 175.900 -0.342 0.000 1.045 36 Y CA -0.904 57.019 58.100 -0.296 0.000 1.028 36 Y CB 2.093 40.244 38.460 -0.515 0.000 1.297 36 Y HN -0.108 nan 8.280 nan 0.000 0.463 37 E N 1.388 121.465 120.200 -0.206 0.000 2.195 37 E HA 0.473 4.822 4.350 -0.002 0.000 0.271 37 E C -1.768 174.851 176.600 0.032 0.000 0.923 37 E CA -0.796 55.596 56.400 -0.012 0.000 0.790 37 E CB 1.860 31.549 29.700 -0.018 0.000 1.155 37 E HN 0.435 nan 8.360 nan 0.000 0.402 38 Y N 0.849 121.453 120.300 0.506 0.000 2.499 38 Y HA 0.577 5.126 4.550 -0.002 0.000 0.347 38 Y C -0.171 175.953 175.900 0.372 0.000 0.987 38 Y CA -1.079 57.314 58.100 0.489 0.000 1.044 38 Y CB 1.995 40.687 38.460 0.387 0.000 1.245 38 Y HN 0.496 nan 8.280 nan 0.000 0.461 39 R N 0.740 121.430 120.500 0.318 0.000 2.664 39 R HA 0.474 4.812 4.340 -0.002 0.000 0.260 39 R C -2.216 174.057 176.300 -0.045 0.000 1.062 39 R CA -0.771 55.316 56.100 -0.022 0.000 0.902 39 R CB 1.046 31.022 30.300 -0.540 0.000 1.258 39 R HN 0.755 nan 8.270 nan 0.000 0.465 40 H N 0.564 119.589 119.070 -0.075 0.000 2.731 40 H HA 0.789 5.343 4.556 -0.002 0.000 0.368 40 H C -1.058 174.176 175.328 -0.157 0.000 1.168 40 H CA -1.236 54.736 56.048 -0.126 0.000 1.181 40 H CB 1.836 31.549 29.762 -0.081 0.000 1.743 40 H HN 0.318 nan 8.280 nan 0.000 0.547 41 V N 2.511 122.348 119.914 -0.129 0.000 2.487 41 V HA 0.235 4.353 4.120 -0.002 0.000 0.298 41 V C -0.323 175.677 176.094 -0.158 0.000 1.028 41 V CA -0.725 61.432 62.300 -0.238 0.000 0.860 41 V CB 1.304 32.951 31.823 -0.293 0.000 0.991 41 V HN 0.644 nan 8.190 nan 0.000 0.427 42 M N 6.006 125.509 119.600 -0.161 0.000 2.047 42 M HA 0.509 4.987 4.480 -0.002 0.000 0.342 42 M C -0.527 175.716 176.300 -0.095 0.000 1.058 42 M CA 0.223 55.475 55.300 -0.081 0.000 0.991 42 M CB 0.942 33.529 32.600 -0.021 0.000 1.474 42 M HN 0.388 nan 8.290 nan 0.000 0.419 43 L N 3.858 125.022 121.223 -0.099 0.000 2.439 43 L HA 0.501 4.840 4.340 -0.002 0.000 0.261 43 L C -1.955 174.883 176.870 -0.053 0.000 1.153 43 L CA -1.961 52.822 54.840 -0.095 0.000 0.808 43 L CB 0.380 42.364 42.059 -0.125 0.000 1.126 43 L HN 0.353 nan 8.230 nan 0.000 0.460 44 P HA 0.160 nan 4.420 nan 0.000 0.282 44 P C -0.108 177.148 177.300 -0.073 0.000 1.262 44 P CA -0.371 62.731 63.100 0.004 0.000 0.773 44 P CB 0.772 32.539 31.700 0.112 0.000 0.879 45 K N 2.664 123.043 120.400 -0.036 0.000 2.089 45 K HA -0.254 4.065 4.320 -0.002 0.000 0.210 45 K C 1.846 178.401 176.600 -0.074 0.000 1.048 45 K CA 2.030 58.290 56.287 -0.044 0.000 0.926 45 K CB -0.645 31.845 32.500 -0.017 0.000 0.714 45 K HN 0.475 nan 8.250 nan 0.000 0.448 46 A N 1.479 124.271 122.820 -0.047 0.000 2.024 46 A HA -0.190 4.129 4.320 -0.002 0.000 0.220 46 A C 2.073 179.481 177.584 -0.293 0.000 1.164 46 A CA 1.570 53.587 52.037 -0.033 0.000 0.643 46 A CB -0.525 18.580 19.000 0.175 0.000 0.806 46 A HN 0.391 nan 8.150 nan 0.000 0.451 47 M N -0.544 118.650 119.600 -0.677 0.000 2.229 47 M HA -0.062 4.416 4.480 -0.002 0.000 0.264 47 M C 1.673 177.706 176.300 -0.445 0.000 1.063 47 M CA 1.404 56.022 55.300 -1.137 0.000 1.114 47 M CB -0.300 31.648 32.600 -1.087 0.000 1.387 47 M HN 0.413 nan 8.290 nan 0.000 0.420 48 L N 0.353 121.455 121.223 -0.202 0.000 2.129 48 L HA -0.258 4.081 4.340 -0.002 0.000 0.212 48 L C 2.117 179.029 176.870 0.070 0.000 1.087 48 L CA 1.443 56.303 54.840 0.033 0.000 0.757 48 L CB -0.655 41.483 42.059 0.132 0.000 0.896 48 L HN 0.317 nan 8.230 nan 0.000 0.434 49 K N -0.215 120.169 120.400 -0.026 0.000 2.283 49 K HA -0.052 4.266 4.320 -0.002 0.000 0.202 49 K C 2.016 178.632 176.600 0.025 0.000 1.048 49 K CA 1.032 57.317 56.287 -0.003 0.000 0.948 49 K CB -0.105 32.395 32.500 -0.002 0.000 0.742 49 K HN 0.301 nan 8.250 nan 0.000 0.458 50 A N 0.936 123.754 122.820 -0.004 0.000 2.095 50 A HA 0.138 4.457 4.320 -0.002 0.000 0.212 50 A C 0.863 178.477 177.584 0.050 0.000 1.162 50 A CA -0.092 51.968 52.037 0.037 0.000 0.753 50 A CB -0.031 19.003 19.000 0.056 0.000 0.840 50 A HN 0.087 nan 8.150 nan 0.000 0.468 51 I N 1.688 122.290 120.570 0.055 0.000 2.618 51 I HA 0.108 4.277 4.170 -0.002 0.000 0.284 51 I C -2.218 174.026 176.117 0.211 0.000 1.146 51 I CA -1.699 59.640 61.300 0.065 0.000 1.425 51 I CB 0.599 38.593 38.000 -0.011 0.000 1.383 51 I HN 0.056 nan 8.210 nan 0.000 0.562 52 P HA -0.032 nan 4.420 nan 0.000 0.265 52 P C 0.918 178.433 177.300 0.358 0.000 1.187 52 P CA 0.047 63.325 63.100 0.296 0.000 0.766 52 P CB 0.466 32.406 31.700 0.400 0.000 0.820 53 T N -0.677 114.024 114.554 0.245 0.000 2.685 53 T HA -0.265 4.084 4.350 -0.002 0.000 0.268 53 T C 1.177 176.018 174.700 0.236 0.000 1.034 53 T CA 1.797 64.034 62.100 0.229 0.000 1.149 53 T CB -0.915 68.016 68.868 0.104 0.000 0.860 53 T HN 0.535 nan 8.240 nan 0.000 0.449 54 D N -0.150 120.327 120.400 0.129 0.000 2.392 54 D HA -0.125 4.514 4.640 -0.002 0.000 0.228 54 D C 1.211 177.482 176.300 -0.048 0.000 1.003 54 D CA 0.484 54.493 54.000 0.015 0.000 0.917 54 D CB -0.522 40.229 40.800 -0.083 0.000 0.890 54 D HN 0.485 nan 8.370 nan 0.000 0.532 55 Y N -0.624 119.722 120.300 0.075 0.000 2.482 55 Y HA 0.217 4.765 4.550 -0.002 0.000 0.270 55 Y C 0.654 176.471 175.900 -0.139 0.000 1.152 55 Y CA -0.133 57.944 58.100 -0.038 0.000 1.292 55 Y CB 0.063 38.468 38.460 -0.092 0.000 1.070 55 Y HN -0.186 nan 8.280 nan 0.000 0.528 56 F N 0.069 120.095 119.950 0.126 0.000 2.411 56 F HA 0.254 4.779 4.527 -0.003 0.000 0.324 56 F C 0.494 176.319 175.800 0.041 0.000 1.086 56 F CA -0.795 57.249 58.000 0.072 0.000 1.028 56 F CB 0.563 39.593 39.000 0.049 0.000 1.284 56 F HN -0.228 nan 8.300 nan 0.000 0.501 57 N N 2.553 121.424 118.700 0.285 0.000 2.479 57 N HA 0.247 4.986 4.740 -0.002 0.000 0.261 57 N C -2.272 173.326 175.510 0.147 0.000 0.979 57 N CA -1.930 51.213 53.050 0.155 0.000 0.930 57 N CB 2.120 40.669 38.487 0.104 0.000 1.172 57 N HN 0.177 nan 8.380 nan 0.000 0.499 58 P HA -0.030 nan 4.420 nan 0.000 0.233 58 P C 0.682 178.012 177.300 0.050 0.000 1.167 58 P CA 0.770 63.906 63.100 0.060 0.000 0.770 58 P CB 0.572 32.298 31.700 0.043 0.000 0.837 59 E N 0.420 120.655 120.200 0.059 0.000 2.299 59 E HA -0.058 4.290 4.350 -0.002 0.000 0.193 59 E C 1.298 177.934 176.600 0.061 0.000 0.998 59 E CA 1.510 57.945 56.400 0.059 0.000 0.851 59 E CB 0.277 30.017 29.700 0.067 0.000 0.795 59 E HN 0.290 nan 8.360 nan 0.000 0.492 60 T N -5.828 108.767 114.554 0.068 0.000 3.098 60 T HA 0.303 4.651 4.350 -0.002 0.000 0.256 60 T C 1.332 176.072 174.700 0.067 0.000 0.921 60 T CA 0.524 62.661 62.100 0.060 0.000 0.916 60 T CB 0.972 69.878 68.868 0.062 0.000 1.246 60 T HN 0.181 nan 8.240 nan 0.000 0.511 61 G N 1.157 110.022 108.800 0.109 0.000 2.176 61 G HA2 -0.158 3.800 3.960 -0.002 0.000 0.232 61 G HA3 -0.158 3.800 3.960 -0.002 0.000 0.232 61 G C 0.129 175.213 174.900 0.307 0.000 0.986 61 G CA 0.166 45.348 45.100 0.137 0.000 0.643 61 G HN 0.850 nan 8.290 nan 0.000 0.522 62 T N 0.888 115.585 114.554 0.238 0.000 2.923 62 T HA 0.679 5.027 4.350 -0.002 0.000 0.281 62 T C 0.771 175.504 174.700 0.056 0.000 0.995 62 T CA -0.674 61.526 62.100 0.166 0.000 0.985 62 T CB 1.512 70.405 68.868 0.041 0.000 1.114 62 T HN 0.314 nan 8.240 nan 0.000 0.548 63 L N 1.943 123.050 121.223 -0.194 0.000 2.456 63 L HA 0.308 4.647 4.340 -0.002 0.000 0.272 63 L C 1.268 178.086 176.870 -0.087 0.000 1.189 63 L CA -0.587 54.071 54.840 -0.304 0.000 0.846 63 L CB 0.206 42.074 42.059 -0.319 0.000 1.111 63 L HN 0.652 nan 8.230 nan 0.000 0.475 64 R N 3.015 123.497 120.500 -0.029 0.000 2.801 64 R HA 0.366 4.705 4.340 -0.002 0.000 0.273 64 R C -0.248 176.074 176.300 0.036 0.000 1.080 64 R CA -0.731 55.380 56.100 0.018 0.000 1.197 64 R CB 0.385 30.700 30.300 0.025 0.000 1.109 64 R HN 0.414 nan 8.270 nan 0.000 0.535 65 I N 1.737 122.336 120.570 0.049 0.000 2.683 65 I HA -0.036 4.133 4.170 -0.002 0.000 0.286 65 I C 0.127 176.320 176.117 0.127 0.000 1.175 65 I CA 0.303 61.654 61.300 0.084 0.000 1.429 65 I CB 0.161 38.217 38.000 0.093 0.000 1.371 65 I HN 0.343 nan 8.210 nan 0.000 0.569 66 L N 6.427 127.768 121.223 0.198 0.000 2.331 66 L HA 0.427 4.766 4.340 -0.002 0.000 0.275 66 L C 0.064 177.127 176.870 0.323 0.000 1.022 66 L CA -0.675 54.331 54.840 0.276 0.000 0.812 66 L CB 1.383 43.661 42.059 0.365 0.000 1.257 66 L HN 0.590 nan 8.230 nan 0.000 0.435 67 Q N 0.844 120.754 119.800 0.184 0.000 2.312 67 Q HA 0.022 4.360 4.340 -0.002 0.000 0.236 67 Q C 0.854 176.755 176.000 -0.164 0.000 0.965 67 Q CA -0.056 55.795 55.803 0.081 0.000 0.894 67 Q CB 1.478 30.228 28.738 0.020 0.000 1.225 67 Q HN 0.655 nan 8.270 nan 0.000 0.478 68 E N 1.784 121.810 120.200 -0.290 0.000 2.086 68 E HA -0.322 4.027 4.350 -0.002 0.000 0.200 68 E C 1.422 177.421 176.600 -1.002 0.000 1.012 68 E CA 2.117 57.940 56.400 -0.962 0.000 0.812 68 E CB 0.092 29.524 29.700 -0.448 0.000 0.743 68 E HN 0.749 nan 8.360 nan 0.000 0.453 69 E N -0.182 119.745 120.200 -0.455 0.000 2.118 69 E HA -0.248 4.101 4.350 -0.002 0.000 0.195 69 E C 1.890 178.358 176.600 -0.220 0.000 0.992 69 E CA 1.422 57.648 56.400 -0.290 0.000 0.804 69 E CB 0.056 29.669 29.700 -0.146 0.000 0.741 69 E HN 0.388 nan 8.360 nan 0.000 0.458 70 E N 0.041 120.145 120.200 -0.159 0.000 2.046 70 E HA -0.155 4.194 4.350 -0.002 0.000 0.190 70 E C 2.077 178.696 176.600 0.032 0.000 0.982 70 E CA 1.319 57.734 56.400 0.025 0.000 0.800 70 E CB -0.382 29.433 29.700 0.192 0.000 0.756 70 E HN 0.593 nan 8.360 nan 0.000 0.449 71 W N 1.034 122.357 121.300 0.039 0.000 2.519 71 W HA 0.036 4.695 4.660 -0.002 0.000 0.266 71 W C 1.408 177.928 176.519 0.001 0.000 1.253 71 W CA 0.064 57.407 57.345 -0.004 0.000 1.274 71 W CB -0.481 28.984 29.460 0.009 0.000 1.114 71 W HN -0.062 nan 8.180 nan 0.000 0.596 72 R N 0.899 121.343 120.500 -0.092 0.000 2.148 72 R HA -0.005 4.333 4.340 -0.002 0.000 0.223 72 R C 2.669 178.973 176.300 0.008 0.000 1.088 72 R CA 1.220 57.298 56.100 -0.036 0.000 0.985 72 R CB -0.722 29.424 30.300 -0.257 0.000 0.880 72 R HN 0.261 nan 8.270 nan 0.000 0.451 73 G N 0.365 109.151 108.800 -0.023 0.000 2.679 73 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.212 73 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.212 73 G C 1.217 176.108 174.900 -0.015 0.000 1.137 73 G CA 0.091 45.184 45.100 -0.013 0.000 0.787 73 G HN 0.155 nan 8.290 nan 0.000 0.534 74 L N -0.656 120.569 121.223 0.003 0.000 2.554 74 L HA 0.318 4.657 4.340 -0.002 0.000 0.225 74 L C 1.862 178.754 176.870 0.036 0.000 1.104 74 L CA 0.563 55.389 54.840 -0.023 0.000 0.866 74 L CB 0.406 42.425 42.059 -0.066 0.000 1.047 74 L HN 0.308 nan 8.230 nan 0.000 0.468 75 G N 0.723 109.572 108.800 0.081 0.000 2.154 75 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.186 75 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.186 75 G C 0.089 175.082 174.900 0.154 0.000 1.000 75 G CA -0.589 44.571 45.100 0.100 0.000 0.664 75 G HN 0.177 nan 8.290 nan 0.000 0.513 76 I N 1.896 122.595 120.570 0.216 0.000 2.352 76 I HA 0.464 4.633 4.170 -0.002 0.000 0.290 76 I C 0.543 176.887 176.117 0.377 0.000 1.036 76 I CA -0.123 61.361 61.300 0.307 0.000 1.336 76 I CB 1.685 39.861 38.000 0.293 0.000 1.407 76 I HN 0.094 nan 8.210 nan 0.000 0.497 77 T N 6.382 121.126 114.554 0.316 0.000 2.792 77 T HA 0.556 4.905 4.350 -0.002 0.000 0.280 77 T C -0.615 174.082 174.700 -0.005 0.000 0.990 77 T CA -0.281 61.920 62.100 0.167 0.000 0.960 77 T CB 0.886 69.791 68.868 0.061 0.000 0.939 77 T HN 0.689 nan 8.240 nan 0.000 0.439 78 Q N 1.695 121.581 119.800 0.144 0.000 2.707 78 Q HA 0.489 4.828 4.340 -0.002 0.000 0.307 78 Q C -0.742 175.408 176.000 0.250 0.000 0.934 78 Q CA -0.980 54.886 55.803 0.104 0.000 0.753 78 Q CB 1.902 30.690 28.738 0.084 0.000 1.478 78 Q HN 0.666 nan 8.270 nan 0.000 0.458 79 S N -0.042 115.852 115.700 0.323 0.000 2.606 79 S HA 0.297 4.766 4.470 -0.002 0.000 0.257 79 S C -0.157 174.614 174.600 0.286 0.000 1.327 79 S CA -0.499 57.854 58.200 0.256 0.000 0.984 79 S CB 0.222 63.560 63.200 0.230 0.000 0.941 79 S HN 0.326 nan 8.310 nan 0.000 0.576 80 L N 1.612 122.915 121.223 0.133 0.000 2.418 80 L HA 0.458 4.797 4.340 -0.002 0.000 0.265 80 L C 1.698 178.572 176.870 0.007 0.000 1.143 80 L CA 1.481 56.385 54.840 0.106 0.000 0.809 80 L CB 0.263 42.345 42.059 0.038 0.000 1.124 80 L HN 1.089 nan 8.230 nan 0.000 0.456 81 G N 1.519 110.339 108.800 0.034 0.000 2.307 81 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.210 81 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.210 81 G C -0.184 174.672 174.900 -0.072 0.000 1.005 81 G CA -0.414 44.621 45.100 -0.108 0.000 0.634 81 G HN 0.485 nan 8.290 nan 0.000 0.496 82 W N 2.761 124.156 121.300 0.158 0.000 2.150 82 W HA 0.558 5.217 4.660 -0.002 0.000 0.341 82 W C 0.771 177.422 176.519 0.220 0.000 1.276 82 W CA 0.334 57.765 57.345 0.143 0.000 1.238 82 W CB 0.524 30.017 29.460 0.055 0.000 1.128 82 W HN 0.366 nan 8.180 nan 0.000 0.581 83 E N 3.069 123.545 120.200 0.460 0.000 2.263 83 E HA 0.340 4.688 4.350 -0.002 0.000 0.268 83 E C -1.137 175.676 176.600 0.355 0.000 0.884 83 E CA -1.003 55.625 56.400 0.380 0.000 0.766 83 E CB 1.610 31.480 29.700 0.283 0.000 1.196 83 E HN 0.556 nan 8.360 nan 0.000 0.416 84 M N 4.052 123.819 119.600 0.278 0.000 2.238 84 M HA 0.259 4.737 4.480 -0.002 0.000 0.347 84 M C -1.443 175.024 176.300 0.278 0.000 1.173 84 M CA -0.076 55.330 55.300 0.175 0.000 1.147 84 M CB 0.299 32.932 32.600 0.054 0.000 1.547 84 M HN 0.717 nan 8.290 nan 0.000 0.455 85 Y N 1.233 121.574 120.300 0.068 0.000 2.705 85 Y HA 0.800 5.349 4.550 -0.002 0.000 0.332 85 Y C -1.399 174.526 175.900 0.042 0.000 1.157 85 Y CA -1.271 56.866 58.100 0.062 0.000 1.091 85 Y CB 1.080 39.581 38.460 0.069 0.000 1.301 85 Y HN 0.669 nan 8.280 nan 0.000 0.488 86 E N -0.099 120.192 120.200 0.152 0.000 2.433 86 E HA 0.636 4.985 4.350 -0.002 0.000 0.273 86 E C -1.794 174.885 176.600 0.132 0.000 0.950 86 E CA -1.327 55.096 56.400 0.039 0.000 0.796 86 E CB 3.238 32.968 29.700 0.048 0.000 1.330 86 E HN 0.454 nan 8.360 nan 0.000 0.455 87 V N 1.567 121.525 119.914 0.073 0.000 2.347 87 V HA 0.150 4.269 4.120 -0.002 0.000 0.280 87 V C -0.419 175.751 176.094 0.126 0.000 1.021 87 V CA -0.486 61.870 62.300 0.093 0.000 0.847 87 V CB 1.042 32.884 31.823 0.031 0.000 0.990 87 V HN 0.565 nan 8.190 nan 0.000 0.444 88 H N 4.732 123.814 119.070 0.020 0.000 2.641 88 H HA 0.453 5.007 4.556 -0.002 0.000 0.295 88 H C -0.831 174.492 175.328 -0.009 0.000 1.070 88 H CA -0.670 55.382 56.048 0.008 0.000 1.257 88 H CB 1.566 31.337 29.762 0.015 0.000 1.393 88 H HN 0.466 nan 8.280 nan 0.000 0.464 89 V N 8.668 128.431 119.914 -0.252 0.000 2.508 89 V HA 0.076 4.195 4.120 -0.002 0.000 0.281 89 V C -1.520 174.282 176.094 -0.487 0.000 1.041 89 V CA -1.029 61.101 62.300 -0.283 0.000 1.016 89 V CB 0.830 32.570 31.823 -0.138 0.000 0.984 89 V HN 0.781 nan 8.190 nan 0.000 0.478 90 P HA 0.258 nan 4.420 nan 0.000 0.274 90 P C -0.484 176.683 177.300 -0.222 0.000 1.256 90 P CA -0.581 62.326 63.100 -0.322 0.000 0.795 90 P CB 0.927 32.483 31.700 -0.240 0.000 1.038 91 E N 0.961 121.043 120.200 -0.197 0.000 2.392 91 E HA 0.118 4.467 4.350 -0.002 0.000 0.256 91 E C -1.547 174.975 176.600 -0.130 0.000 1.145 91 E CA -1.504 54.827 56.400 -0.115 0.000 0.929 91 E CB -0.895 28.773 29.700 -0.053 0.000 0.998 91 E HN 0.317 nan 8.360 nan 0.000 0.442 92 P HA -0.159 nan 4.420 nan 0.000 0.221 92 P C 0.497 177.809 177.300 0.019 0.000 1.145 92 P CA 1.217 64.313 63.100 -0.006 0.000 0.795 92 P CB 0.023 31.744 31.700 0.035 0.000 0.775 93 H N -1.890 117.170 119.070 -0.016 0.000 2.539 93 H HA 0.235 4.790 4.556 -0.002 0.000 0.269 93 H C 0.210 175.536 175.328 -0.003 0.000 0.980 93 H CA -0.102 55.942 56.048 -0.005 0.000 1.152 93 H CB -0.271 29.492 29.762 0.002 0.000 1.407 93 H HN 0.141 nan 8.280 nan 0.000 0.564 94 I N 2.418 122.793 120.570 -0.326 0.000 2.406 94 I HA 0.267 4.436 4.170 -0.002 0.000 0.290 94 I C -0.595 175.430 176.117 -0.154 0.000 0.999 94 I CA -0.764 60.391 61.300 -0.242 0.000 1.124 94 I CB 2.226 40.037 38.000 -0.316 0.000 1.289 94 I HN -0.031 nan 8.210 nan 0.000 0.441 95 L N 6.835 127.999 121.223 -0.099 0.000 2.329 95 L HA 0.619 4.957 4.340 -0.002 0.000 0.279 95 L C -0.687 176.042 176.870 -0.236 0.000 1.014 95 L CA -0.803 53.926 54.840 -0.185 0.000 0.814 95 L CB 1.729 43.700 42.059 -0.146 0.000 1.257 95 L HN 0.413 nan 8.230 nan 0.000 0.424 96 L N 2.641 123.638 121.223 -0.377 0.000 2.317 96 L HA 0.594 4.933 4.340 -0.002 0.000 0.281 96 L C -0.915 175.652 176.870 -0.504 0.000 1.024 96 L CA -0.282 54.388 54.840 -0.283 0.000 0.810 96 L CB 1.419 43.372 42.059 -0.177 0.000 1.240 96 L HN 0.355 nan 8.230 nan 0.000 0.427 97 F N 1.535 121.472 119.950 -0.022 0.000 2.593 97 F HA 0.698 5.224 4.527 -0.002 0.000 0.320 97 F C -0.186 175.606 175.800 -0.014 0.000 1.060 97 F CA -0.737 57.253 58.000 -0.017 0.000 0.940 97 F CB 2.226 41.219 39.000 -0.013 0.000 1.268 97 F HN 0.373 nan 8.300 nan 0.000 0.475 98 K N 0.594 121.113 120.400 0.199 0.000 2.575 98 K HA 0.845 5.164 4.320 -0.002 0.000 0.279 98 K C -1.827 174.825 176.600 0.088 0.000 0.969 98 K CA -1.297 55.052 56.287 0.104 0.000 0.868 98 K CB 3.033 35.563 32.500 0.050 0.000 1.457 98 K HN 0.761 nan 8.250 nan 0.000 0.426 99 R N -0.778 119.756 120.500 0.055 0.000 2.584 99 R HA 0.473 4.811 4.340 -0.002 0.000 0.276 99 R C -0.957 175.359 176.300 0.027 0.000 1.046 99 R CA -0.659 55.464 56.100 0.039 0.000 0.906 99 R CB 1.292 31.610 30.300 0.029 0.000 1.215 99 R HN 0.722 nan 8.270 nan 0.000 0.449 100 E N 2.488 122.701 120.200 0.021 0.000 2.614 100 E HA -0.023 4.325 4.350 -0.002 0.000 0.245 100 E C 0.070 176.680 176.600 0.016 0.000 1.039 100 E CA 0.001 56.411 56.400 0.017 0.000 0.948 100 E CB 0.228 29.937 29.700 0.014 0.000 0.937 100 E HN 0.573 nan 8.360 nan 0.000 0.498 101 K N 2.193 122.603 120.400 0.017 0.000 2.237 101 K HA 0.022 4.341 4.320 -0.002 0.000 0.249 101 K C 0.017 176.624 176.600 0.012 0.000 1.351 101 K CA 1.262 57.558 56.287 0.015 0.000 1.325 101 K CB -1.273 31.237 32.500 0.017 0.000 0.752 101 K HN 0.784 nan 8.250 nan 0.000 0.510 102 D N 0.000 120.406 120.400 0.010 0.000 6.856 102 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 102 D CA 0.000 54.004 54.000 0.007 0.000 0.868 102 D CB 0.000 40.803 40.800 0.005 0.000 0.688 102 D HN 0.000 nan 8.370 nan 0.000 0.683