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 1etq_1_A DATA FIRST_RESID 10 DATA SEQUENCE VLTVSTVNSQ XXVTQKPLRD SVKQALKNYF AQLXXQDVND LYELVLAEVE DATA SEQUENCE QPLLDMVMQY TYGNQTRAAL MMGINRGTLR KKLKKYGMN 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.085 176.094 -0.016 0.000 1.182 10 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 10 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 11 L N 5.137 126.349 121.223 -0.019 0.000 2.700 11 L HA 0.411 4.750 4.340 -0.001 0.000 0.276 11 L C 0.798 177.657 176.870 -0.018 0.000 1.200 11 L CA 1.892 56.719 54.840 -0.021 0.000 0.951 11 L CB 0.401 42.445 42.059 -0.025 0.000 1.226 11 L HN 0.875 nan 8.230 nan 0.000 0.489 12 T N 3.052 117.595 114.554 -0.018 0.000 2.906 12 T HA 0.797 5.147 4.350 -0.001 0.000 0.295 12 T C -1.034 173.656 174.700 -0.017 0.000 1.075 12 T CA -0.606 61.485 62.100 -0.015 0.000 1.005 12 T CB 1.379 70.240 68.868 -0.012 0.000 1.136 12 T HN 0.146 nan 8.240 nan 0.000 0.498 13 V N 3.179 123.083 119.914 -0.016 0.000 2.588 13 V HA 0.548 4.668 4.120 -0.001 0.000 0.304 13 V C 0.107 176.193 176.094 -0.014 0.000 1.042 13 V CA -0.841 61.449 62.300 -0.017 0.000 0.877 13 V CB 2.086 33.897 31.823 -0.021 0.000 0.996 13 V HN 1.060 nan 8.190 nan 0.000 0.425 14 S N 2.902 118.594 115.700 -0.013 0.000 2.584 14 S HA 0.775 5.245 4.470 -0.001 0.000 0.273 14 S C 0.043 174.636 174.600 -0.011 0.000 1.311 14 S CA -0.427 57.767 58.200 -0.010 0.000 1.034 14 S CB 1.337 64.532 63.200 -0.009 0.000 0.939 14 S HN 0.883 nan 8.310 nan 0.000 0.513 15 T N 0.747 115.296 114.554 -0.009 0.000 2.792 15 T HA 0.541 4.891 4.350 -0.001 0.000 0.303 15 T C -1.028 173.667 174.700 -0.007 0.000 1.310 15 T CA -0.818 61.276 62.100 -0.009 0.000 1.007 15 T CB 1.356 70.219 68.868 -0.010 0.000 1.335 15 T HN 0.589 nan 8.240 nan 0.000 0.504 16 V N 1.139 121.049 119.914 -0.007 0.000 2.407 16 V HA 0.688 4.808 4.120 -0.001 0.000 0.291 16 V C 0.069 176.160 176.094 -0.005 0.000 1.018 16 V CA -1.094 61.203 62.300 -0.005 0.000 0.842 16 V CB 1.055 32.875 31.823 -0.005 0.000 0.996 16 V HN 0.955 nan 8.190 nan 0.000 0.426 17 N N 3.349 122.047 118.700 -0.004 0.000 2.381 17 N HA 0.189 4.928 4.740 -0.001 0.000 0.289 17 N C 1.127 176.636 175.510 -0.002 0.000 1.288 17 N CA 0.180 53.228 53.050 -0.003 0.000 0.960 17 N CB 0.483 38.969 38.487 -0.002 0.000 1.116 17 N HN 0.524 nan 8.380 nan 0.000 0.557 18 S N -0.777 114.922 115.700 -0.002 0.000 2.407 18 S HA -0.182 4.287 4.470 -0.001 0.000 0.235 18 S C 0.458 175.057 174.600 -0.001 0.000 1.036 18 S CA 1.431 59.631 58.200 -0.001 0.000 1.013 18 S CB -0.265 62.935 63.200 -0.001 0.000 0.820 18 S HN 0.609 nan 8.310 nan 0.000 0.476 23 T N -2.869 111.682 114.554 -0.005 0.000 3.426 23 T HA 0.434 4.783 4.350 -0.001 0.000 0.195 23 T C 0.245 174.942 174.700 -0.006 0.000 0.963 23 T CA 0.309 62.406 62.100 -0.005 0.000 1.154 23 T CB 1.079 69.945 68.868 -0.003 0.000 1.377 23 T HN 0.116 nan 8.240 nan 0.000 0.342 24 Q N 1.228 121.025 119.800 -0.005 0.000 2.483 24 Q HA 0.480 4.820 4.340 -0.001 0.000 0.245 24 Q C -1.766 174.230 176.000 -0.006 0.000 0.902 24 Q CA -0.418 55.381 55.803 -0.006 0.000 0.767 24 Q CB 1.200 29.935 28.738 -0.005 0.000 1.341 24 Q HN 0.346 nan 8.270 nan 0.000 0.453 25 K N 3.126 123.521 120.400 -0.008 0.000 2.400 25 K HA 0.665 4.985 4.320 -0.001 0.000 0.246 25 K C -2.620 173.975 176.600 -0.010 0.000 0.995 25 K CA -2.178 54.105 56.287 -0.007 0.000 0.840 25 K CB 1.195 33.691 32.500 -0.007 0.000 1.293 25 K HN 0.325 nan 8.250 nan 0.000 0.445 26 P HA 0.127 nan 4.420 nan 0.000 0.274 26 P C 0.940 178.231 177.300 -0.015 0.000 1.260 26 P CA -0.385 62.708 63.100 -0.011 0.000 0.793 26 P CB 0.612 32.307 31.700 -0.008 0.000 1.048 27 L N 0.963 122.176 121.223 -0.018 0.000 2.072 27 L HA -0.148 4.191 4.340 -0.001 0.000 0.205 27 L C 2.599 179.454 176.870 -0.024 0.000 1.079 27 L CA 1.312 56.138 54.840 -0.024 0.000 0.752 27 L CB -0.482 41.560 42.059 -0.028 0.000 0.906 27 L HN 0.376 nan 8.230 nan 0.000 0.436 28 R N -0.284 120.205 120.500 -0.018 0.000 2.133 28 R HA -0.261 4.078 4.340 -0.001 0.000 0.247 28 R C 1.350 177.642 176.300 -0.014 0.000 1.151 28 R CA 2.191 58.282 56.100 -0.014 0.000 0.971 28 R CB -1.208 29.089 30.300 -0.005 0.000 0.866 28 R HN 0.359 nan 8.270 nan 0.000 0.447 29 D N 1.211 121.604 120.400 -0.012 0.000 2.106 29 D HA -0.118 4.521 4.640 -0.001 0.000 0.191 29 D C 2.054 178.343 176.300 -0.018 0.000 0.997 29 D CA 2.342 56.336 54.000 -0.010 0.000 0.834 29 D CB -0.193 40.602 40.800 -0.008 0.000 0.956 29 D HN 0.247 nan 8.370 nan 0.000 0.448 30 S N -0.358 115.328 115.700 -0.024 0.000 2.387 30 S HA -0.156 4.313 4.470 -0.001 0.000 0.230 30 S C 2.237 176.811 174.600 -0.043 0.000 1.035 30 S CA 0.788 58.969 58.200 -0.032 0.000 1.014 30 S CB -0.360 62.819 63.200 -0.036 0.000 0.836 30 S HN 0.098 nan 8.310 nan 0.000 0.466 31 V N 1.950 121.838 119.914 -0.044 0.000 2.307 31 V HA -0.193 3.927 4.120 -0.001 0.000 0.245 31 V C 2.412 178.473 176.094 -0.055 0.000 1.045 31 V CA 1.900 64.166 62.300 -0.057 0.000 1.024 31 V CB -0.611 31.183 31.823 -0.048 0.000 0.651 31 V HN 0.444 nan 8.190 nan 0.000 0.449 32 K N -0.464 119.918 120.400 -0.029 0.000 2.044 32 K HA -0.267 4.053 4.320 -0.001 0.000 0.210 32 K C 2.380 178.962 176.600 -0.030 0.000 1.049 32 K CA 1.778 58.056 56.287 -0.015 0.000 0.927 32 K CB -0.186 32.319 32.500 0.007 0.000 0.713 32 K HN 0.355 nan 8.250 nan 0.000 0.443 33 Q N -0.035 119.749 119.800 -0.028 0.000 2.061 33 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 33 Q C 2.138 178.108 176.000 -0.050 0.000 0.984 33 Q CA 1.818 57.604 55.803 -0.027 0.000 0.846 33 Q CB -0.392 28.333 28.738 -0.021 0.000 0.902 33 Q HN 0.468 nan 8.270 nan 0.000 0.421 34 A N 0.652 123.431 122.820 -0.068 0.000 1.902 34 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 34 A C 2.285 179.789 177.584 -0.134 0.000 1.181 34 A CA 1.160 53.145 52.037 -0.087 0.000 0.623 34 A CB -0.735 18.205 19.000 -0.102 0.000 0.818 34 A HN 0.325 nan 8.150 nan 0.000 0.443 35 L N -0.736 120.370 121.223 -0.195 0.000 2.017 35 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 35 L C 2.630 179.147 176.870 -0.588 0.000 1.073 35 L CA 2.020 56.613 54.840 -0.411 0.000 0.745 35 L CB -0.449 41.422 42.059 -0.314 0.000 0.894 35 L HN 0.494 nan 8.230 nan 0.000 0.432 36 K N 0.757 121.021 120.400 -0.227 0.000 1.991 36 K HA -0.227 4.092 4.320 -0.001 0.000 0.212 36 K C 1.779 178.359 176.600 -0.033 0.000 1.049 36 K CA 2.262 58.526 56.287 -0.038 0.000 0.932 36 K CB -0.208 32.310 32.500 0.031 0.000 0.717 36 K HN 0.353 nan 8.250 nan 0.000 0.441 37 N N -0.855 117.825 118.700 -0.033 0.000 2.094 37 N HA -0.252 4.488 4.740 -0.001 0.000 0.191 37 N C 1.860 177.382 175.510 0.020 0.000 1.023 37 N CA 1.441 54.492 53.050 0.001 0.000 0.857 37 N CB -0.304 38.184 38.487 0.000 0.000 1.013 37 N HN 0.265 nan 8.380 nan 0.000 0.426 38 Y N 1.208 121.399 120.300 -0.182 0.000 2.181 38 Y HA -0.187 4.362 4.550 -0.001 0.000 0.288 38 Y C 1.719 177.594 175.900 -0.042 0.000 1.146 38 Y CA 1.282 59.282 58.100 -0.166 0.000 1.164 38 Y CB -0.455 37.832 38.460 -0.287 0.000 0.982 38 Y HN -0.057 nan 8.280 nan 0.000 0.515 39 F N 0.316 120.179 119.950 -0.144 0.000 2.075 39 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 39 F C 2.735 178.417 175.800 -0.196 0.000 1.113 39 F CA 1.176 59.028 58.000 -0.247 0.000 1.218 39 F CB -1.598 37.351 39.000 -0.085 0.000 0.984 39 F HN 0.127 nan 8.300 nan 0.000 0.472 40 A N -0.568 122.309 122.820 0.094 0.000 2.070 40 A HA -0.239 4.081 4.320 -0.001 0.000 0.220 40 A C 2.193 179.771 177.584 -0.009 0.000 1.159 40 A CA 1.551 53.609 52.037 0.035 0.000 0.656 40 A CB -0.980 18.044 19.000 0.041 0.000 0.800 40 A HN 0.541 nan 8.150 nan 0.000 0.453 41 Q N -0.327 119.449 119.800 -0.040 0.000 2.369 41 Q HA 0.026 4.366 4.340 -0.001 0.000 0.206 41 Q C 0.613 176.569 176.000 -0.074 0.000 0.963 41 Q CA -0.069 55.709 55.803 -0.041 0.000 0.894 41 Q CB -0.310 28.427 28.738 -0.003 0.000 0.965 41 Q HN 0.667 nan 8.270 nan 0.000 0.475 46 D N -1.294 119.101 120.400 -0.008 0.000 2.927 46 D HA 0.437 5.077 4.640 -0.001 0.000 0.219 46 D C -0.596 175.734 176.300 0.049 0.000 1.248 46 D CA -0.413 53.594 54.000 0.011 0.000 0.861 46 D CB 2.085 42.894 40.800 0.015 0.000 1.677 46 D HN -0.144 nan 8.370 nan 0.000 0.511 47 V N 1.851 121.809 119.914 0.074 0.000 2.715 47 V HA 0.532 4.651 4.120 -0.001 0.000 0.310 47 V C 0.463 176.626 176.094 0.116 0.000 1.054 47 V CA -0.677 61.711 62.300 0.145 0.000 0.928 47 V CB 1.565 33.531 31.823 0.238 0.000 1.007 47 V HN 0.868 nan 8.190 nan 0.000 0.437 48 N N -0.236 118.538 118.700 0.123 0.000 1.941 48 N HA 0.138 4.878 4.740 -0.001 0.000 0.229 48 N C -0.089 175.479 175.510 0.098 0.000 1.397 48 N CA -0.218 52.888 53.050 0.092 0.000 0.824 48 N CB 0.631 39.159 38.487 0.068 0.000 1.083 48 N HN 0.503 nan 8.380 nan 0.000 0.488 49 D N 0.064 120.534 120.400 0.115 0.000 2.865 49 D HA 0.122 4.761 4.640 -0.001 0.000 0.347 49 D C 0.686 177.055 176.300 0.114 0.000 1.498 49 D CA -0.352 53.713 54.000 0.109 0.000 0.787 49 D CB 0.414 41.263 40.800 0.081 0.000 1.190 49 D HN 0.108 nan 8.370 nan 0.000 0.445 50 L N 0.606 121.918 121.223 0.149 0.000 2.079 50 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 50 L C 1.699 178.617 176.870 0.080 0.000 1.081 50 L CA 1.816 56.730 54.840 0.124 0.000 0.752 50 L CB -0.818 41.381 42.059 0.233 0.000 0.896 50 L HN 0.250 nan 8.230 nan 0.000 0.433 51 Y N 0.671 120.995 120.300 0.040 0.000 2.060 51 Y HA -0.295 4.255 4.550 0.000 0.000 0.276 51 Y C 2.704 178.613 175.900 0.014 0.000 1.127 51 Y CA 2.240 60.355 58.100 0.026 0.000 1.104 51 Y CB -0.473 38.006 38.460 0.032 0.000 0.983 51 Y HN 0.349 nan 8.280 nan 0.000 0.483 52 E N 0.232 120.495 120.200 0.105 0.000 2.219 52 E HA -0.234 4.116 4.350 -0.001 0.000 0.198 52 E C 1.987 178.556 176.600 -0.052 0.000 0.998 52 E CA 1.343 57.761 56.400 0.031 0.000 0.818 52 E CB -0.648 29.114 29.700 0.103 0.000 0.741 52 E HN 0.508 nan 8.360 nan 0.000 0.477 53 L N -0.870 120.315 121.223 -0.064 0.000 2.027 53 L HA -0.115 4.224 4.340 -0.001 0.000 0.206 53 L C 2.217 178.989 176.870 -0.163 0.000 1.074 53 L CA 1.270 56.048 54.840 -0.103 0.000 0.745 53 L CB -0.355 41.623 42.059 -0.134 0.000 0.898 53 L HN 0.097 nan 8.230 nan 0.000 0.433 54 V N -1.072 118.712 119.914 -0.217 0.000 2.379 54 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 54 V C 2.362 178.312 176.094 -0.240 0.000 1.044 54 V CA 1.296 63.453 62.300 -0.237 0.000 1.036 54 V CB -0.602 31.075 31.823 -0.243 0.000 0.664 54 V HN 0.409 nan 8.190 nan 0.000 0.453 55 L N 1.314 122.342 121.223 -0.324 0.000 1.990 55 L HA -0.206 4.133 4.340 -0.001 0.000 0.213 55 L C 2.476 179.281 176.870 -0.108 0.000 1.072 55 L CA 2.602 57.291 54.840 -0.251 0.000 0.755 55 L CB -0.997 40.896 42.059 -0.276 0.000 0.889 55 L HN 0.248 nan 8.230 nan 0.000 0.432 56 A N -1.071 121.727 122.820 -0.037 0.000 1.933 56 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 56 A C 2.199 179.668 177.584 -0.192 0.000 1.175 56 A CA 1.630 53.664 52.037 -0.004 0.000 0.628 56 A CB -0.690 18.404 19.000 0.157 0.000 0.814 56 A HN 0.542 nan 8.150 nan 0.000 0.444 57 E N -0.895 119.212 120.200 -0.155 0.000 2.516 57 E HA 0.038 4.388 4.350 -0.001 0.000 0.199 57 E C 1.083 177.581 176.600 -0.169 0.000 1.069 57 E CA 0.881 57.184 56.400 -0.163 0.000 0.876 57 E CB 0.045 29.653 29.700 -0.152 0.000 0.843 57 E HN 0.278 nan 8.360 nan 0.000 0.530 58 V N -0.942 118.864 119.914 -0.181 0.000 3.350 58 V HA 0.080 4.200 4.120 -0.001 0.000 0.246 58 V C 1.656 177.648 176.094 -0.170 0.000 1.363 58 V CA 0.329 62.535 62.300 -0.156 0.000 1.162 58 V CB 0.218 31.964 31.823 -0.129 0.000 0.947 58 V HN 0.123 nan 8.190 nan 0.000 0.454 59 E N 0.327 120.402 120.200 -0.207 0.000 2.047 59 E HA -0.244 4.106 4.350 -0.001 0.000 0.191 59 E C 2.149 178.555 176.600 -0.322 0.000 0.987 59 E CA 1.478 57.756 56.400 -0.203 0.000 0.799 59 E CB 0.001 29.645 29.700 -0.093 0.000 0.752 59 E HN 0.595 nan 8.360 nan 0.000 0.449 60 Q N 0.091 119.551 119.800 -0.568 0.000 2.030 60 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 60 Q C -0.681 175.176 176.000 -0.238 0.000 0.986 60 Q CA 2.016 57.527 55.803 -0.486 0.000 0.843 60 Q CB -0.870 27.547 28.738 -0.536 0.000 0.904 60 Q HN 0.294 nan 8.270 nan 0.000 0.420 61 P HA -0.197 nan 4.420 nan 0.000 0.216 61 P C 1.436 178.675 177.300 -0.101 0.000 1.150 61 P CA 1.082 64.107 63.100 -0.125 0.000 0.837 61 P CB -0.021 31.611 31.700 -0.113 0.000 0.786 62 L N -0.389 120.769 121.223 -0.108 0.000 2.017 62 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 62 L C 2.664 179.497 176.870 -0.062 0.000 1.073 62 L CA 1.659 56.453 54.840 -0.078 0.000 0.745 62 L CB -1.501 40.515 42.059 -0.072 0.000 0.894 62 L HN -0.194 nan 8.230 nan 0.000 0.432 63 L N -0.586 120.595 121.223 -0.070 0.000 1.989 63 L HA -0.251 4.089 4.340 -0.001 0.000 0.211 63 L C 2.374 179.225 176.870 -0.031 0.000 1.071 63 L CA 1.549 56.367 54.840 -0.036 0.000 0.749 63 L CB -1.005 41.038 42.059 -0.027 0.000 0.890 63 L HN 0.300 nan 8.230 nan 0.000 0.431 64 D N -0.235 120.135 120.400 -0.050 0.000 2.108 64 D HA -0.222 4.418 4.640 -0.001 0.000 0.190 64 D C 2.269 178.551 176.300 -0.030 0.000 0.995 64 D CA 1.412 55.387 54.000 -0.041 0.000 0.834 64 D CB -0.199 40.569 40.800 -0.053 0.000 0.967 64 D HN 0.117 nan 8.370 nan 0.000 0.446 65 M N 0.323 119.904 119.600 -0.033 0.000 2.106 65 M HA -0.140 4.340 4.480 -0.001 0.000 0.259 65 M C 2.370 178.675 176.300 0.009 0.000 1.068 65 M CA 0.813 56.103 55.300 -0.016 0.000 1.100 65 M CB -1.087 31.496 32.600 -0.028 0.000 1.351 65 M HN -0.050 nan 8.290 nan 0.000 0.404 66 V N -0.213 119.698 119.914 -0.005 0.000 2.270 66 V HA -0.251 3.869 4.120 -0.001 0.000 0.245 66 V C 2.636 178.760 176.094 0.052 0.000 1.043 66 V CA 1.324 63.631 62.300 0.010 0.000 1.014 66 V CB -0.591 31.227 31.823 -0.009 0.000 0.645 66 V HN 0.371 nan 8.190 nan 0.000 0.447 67 M N -0.284 119.331 119.600 0.026 0.000 2.108 67 M HA -0.232 4.248 4.480 -0.001 0.000 0.261 67 M C 2.259 178.558 176.300 -0.002 0.000 1.066 67 M CA 1.759 57.075 55.300 0.025 0.000 1.107 67 M CB -1.228 31.380 32.600 0.012 0.000 1.356 67 M HN 0.500 nan 8.290 nan 0.000 0.406 68 Q N -0.569 119.214 119.800 -0.027 0.000 2.030 68 Q HA -0.253 4.087 4.340 -0.001 0.000 0.204 68 Q C 2.170 178.078 176.000 -0.153 0.000 0.986 68 Q CA 1.923 57.662 55.803 -0.107 0.000 0.843 68 Q CB -0.388 28.302 28.738 -0.080 0.000 0.904 68 Q HN 0.534 nan 8.270 nan 0.000 0.420 69 Y N 1.135 121.351 120.300 -0.140 0.000 2.128 69 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 69 Y C 2.129 177.997 175.900 -0.053 0.000 1.154 69 Y CA 2.121 60.159 58.100 -0.103 0.000 1.149 69 Y CB -0.228 38.207 38.460 -0.042 0.000 0.976 69 Y HN 0.303 nan 8.280 nan 0.000 0.505 70 T N -3.224 111.458 114.554 0.213 0.000 3.324 70 T HA -0.011 4.338 4.350 -0.001 0.000 0.250 70 T C -0.039 174.785 174.700 0.208 0.000 1.059 70 T CA 0.023 62.252 62.100 0.216 0.000 0.951 70 T CB -1.492 67.496 68.868 0.200 0.000 1.030 70 T HN 0.454 nan 8.240 nan 0.000 0.576 71 Y N 1.064 121.367 120.300 0.006 0.000 3.152 71 Y HA -0.212 4.337 4.550 -0.001 0.000 0.212 71 Y C 1.590 177.497 175.900 0.011 0.000 1.198 71 Y CA 0.913 59.011 58.100 -0.005 0.000 1.220 71 Y CB -2.012 36.434 38.460 -0.023 0.000 1.326 71 Y HN 0.714 nan 8.280 nan 0.000 0.562 72 G N 0.059 108.914 108.800 0.092 0.000 2.168 72 G HA2 -0.420 3.540 3.960 -0.001 0.000 0.263 72 G HA3 -0.420 3.540 3.960 -0.001 0.000 0.263 72 G C 0.198 175.145 174.900 0.079 0.000 0.977 72 G CA 0.168 45.312 45.100 0.073 0.000 0.659 72 G HN 0.752 nan 8.290 nan 0.000 0.533 73 N N 0.717 119.478 118.700 0.101 0.000 2.406 73 N HA 0.153 4.893 4.740 -0.001 0.000 0.269 73 N C 1.955 177.506 175.510 0.068 0.000 1.210 73 N CA -0.160 52.940 53.050 0.083 0.000 0.966 73 N CB 0.153 38.699 38.487 0.097 0.000 1.293 73 N HN 0.367 nan 8.380 nan 0.000 0.491 74 Q N 1.569 121.400 119.800 0.052 0.000 1.998 74 Q HA -0.213 4.127 4.340 -0.001 0.000 0.209 74 Q C 1.600 177.625 176.000 0.042 0.000 1.002 74 Q CA 2.108 57.937 55.803 0.043 0.000 0.858 74 Q CB -0.906 27.852 28.738 0.035 0.000 0.932 74 Q HN 0.659 nan 8.270 nan 0.000 0.416 75 T N 1.585 116.162 114.554 0.038 0.000 2.597 75 T HA -0.218 4.132 4.350 -0.001 0.000 0.267 75 T C 1.819 176.543 174.700 0.040 0.000 1.053 75 T CA 1.641 63.762 62.100 0.034 0.000 1.165 75 T CB -0.268 68.618 68.868 0.030 0.000 0.863 75 T HN 0.237 nan 8.240 nan 0.000 0.427 76 R N 0.903 121.435 120.500 0.054 0.000 2.152 76 R HA 0.032 4.371 4.340 -0.001 0.000 0.232 76 R C 2.477 178.818 176.300 0.067 0.000 1.117 76 R CA 1.227 57.368 56.100 0.067 0.000 0.981 76 R CB -0.443 29.913 30.300 0.093 0.000 0.870 76 R HN 0.450 nan 8.270 nan 0.000 0.451 77 A N 0.310 123.167 122.820 0.063 0.000 1.874 77 A HA 0.037 4.356 4.320 -0.001 0.000 0.214 77 A C 2.299 179.898 177.584 0.025 0.000 1.189 77 A CA 1.215 53.282 52.037 0.050 0.000 0.615 77 A CB -0.552 18.480 19.000 0.053 0.000 0.830 77 A HN 0.381 nan 8.150 nan 0.000 0.443 78 A N -0.287 122.549 122.820 0.027 0.000 1.933 78 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 78 A C 2.182 179.774 177.584 0.012 0.000 1.175 78 A CA 1.538 53.587 52.037 0.019 0.000 0.628 78 A CB -0.646 18.367 19.000 0.021 0.000 0.814 78 A HN 0.597 nan 8.150 nan 0.000 0.444 79 L N -1.271 119.962 121.223 0.015 0.000 2.131 79 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 79 L C 2.597 179.465 176.870 -0.003 0.000 1.092 79 L CA 1.434 56.280 54.840 0.010 0.000 0.759 79 L CB -0.164 41.906 42.059 0.018 0.000 0.903 79 L HN 0.437 nan 8.230 nan 0.000 0.435 80 M N -1.456 118.138 119.600 -0.010 0.000 2.123 80 M HA -0.199 4.281 4.480 -0.001 0.000 0.263 80 M C 2.251 178.526 176.300 -0.043 0.000 1.069 80 M CA 1.790 57.065 55.300 -0.042 0.000 1.133 80 M CB -0.152 32.402 32.600 -0.077 0.000 1.356 80 M HN 0.266 nan 8.290 nan 0.000 0.415 81 M N -0.749 118.834 119.600 -0.028 0.000 2.229 81 M HA 0.004 4.484 4.480 -0.001 0.000 0.264 81 M C 1.031 177.322 176.300 -0.014 0.000 1.063 81 M CA 1.314 56.600 55.300 -0.023 0.000 1.114 81 M CB -0.183 32.410 32.600 -0.011 0.000 1.387 81 M HN 0.555 nan 8.290 nan 0.000 0.420 82 G N 2.349 111.144 108.800 -0.007 0.000 2.215 82 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.198 82 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.198 82 G C -0.191 174.712 174.900 0.004 0.000 1.047 82 G CA 0.079 45.178 45.100 -0.003 0.000 0.747 82 G HN 0.590 nan 8.290 nan 0.000 0.495 83 I N -2.805 117.770 120.570 0.007 0.000 2.969 83 I HA 0.664 4.833 4.170 -0.001 0.000 0.307 83 I C -0.098 176.027 176.117 0.013 0.000 1.149 83 I CA -1.683 59.624 61.300 0.012 0.000 1.008 83 I CB 1.904 39.913 38.000 0.016 0.000 1.232 83 I HN 0.105 nan 8.210 nan 0.000 0.435 84 N N 3.183 121.891 118.700 0.013 0.000 2.503 84 N HA 0.229 4.968 4.740 -0.001 0.000 0.267 84 N C 0.228 175.747 175.510 0.015 0.000 1.214 84 N CA -0.611 52.447 53.050 0.013 0.000 0.959 84 N CB 1.398 39.892 38.487 0.011 0.000 1.142 84 N HN 0.741 nan 8.380 nan 0.000 0.455 85 R N 0.856 121.365 120.500 0.016 0.000 2.119 85 R HA -0.167 4.173 4.340 -0.001 0.000 0.246 85 R C 2.144 178.454 176.300 0.016 0.000 1.146 85 R CA 1.978 58.088 56.100 0.017 0.000 0.962 85 R CB -0.861 29.449 30.300 0.017 0.000 0.863 85 R HN 0.816 nan 8.270 nan 0.000 0.442 86 G N 0.459 109.267 108.800 0.013 0.000 2.491 86 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.218 86 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.218 86 G C 1.360 176.267 174.900 0.012 0.000 1.180 86 G CA 1.524 46.630 45.100 0.011 0.000 0.774 86 G HN 0.283 nan 8.290 nan 0.000 0.562 87 T N 1.450 116.012 114.554 0.014 0.000 2.622 87 T HA -0.205 4.144 4.350 -0.001 0.000 0.266 87 T C 2.248 176.962 174.700 0.023 0.000 1.047 87 T CA 1.400 63.510 62.100 0.017 0.000 1.159 87 T CB -0.499 68.381 68.868 0.020 0.000 0.863 87 T HN 0.157 nan 8.240 nan 0.000 0.422 88 L N 1.719 122.958 121.223 0.027 0.000 2.021 88 L HA -0.198 4.141 4.340 -0.001 0.000 0.215 88 L C 2.388 179.279 176.870 0.035 0.000 1.074 88 L CA 1.833 56.693 54.840 0.035 0.000 0.760 88 L CB -0.614 41.463 42.059 0.031 0.000 0.889 88 L HN 0.147 nan 8.230 nan 0.000 0.433 89 R N -0.407 120.108 120.500 0.025 0.000 2.096 89 R HA -0.185 4.154 4.340 -0.001 0.000 0.235 89 R C 2.350 178.657 176.300 0.011 0.000 1.127 89 R CA 1.564 57.676 56.100 0.020 0.000 0.968 89 R CB -0.511 29.797 30.300 0.015 0.000 0.861 89 R HN 0.483 nan 8.270 nan 0.000 0.440 90 K N 1.766 122.169 120.400 0.005 0.000 2.026 90 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 90 K C 1.665 178.246 176.600 -0.031 0.000 1.048 90 K CA 1.617 57.896 56.287 -0.013 0.000 0.929 90 K CB 0.079 32.573 32.500 -0.010 0.000 0.713 90 K HN 0.075 nan 8.250 nan 0.000 0.439 91 K N 0.627 121.029 120.400 0.004 0.000 2.025 91 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 91 K C 2.303 178.950 176.600 0.078 0.000 1.049 91 K CA 1.478 57.782 56.287 0.028 0.000 0.933 91 K CB -0.253 32.332 32.500 0.142 0.000 0.714 91 K HN 0.130 nan 8.250 nan 0.000 0.438 92 L N 1.493 122.772 121.223 0.094 0.000 1.990 92 L HA -0.244 4.095 4.340 -0.001 0.000 0.213 92 L C 2.711 179.616 176.870 0.059 0.000 1.072 92 L CA 1.508 56.409 54.840 0.101 0.000 0.755 92 L CB -0.448 41.649 42.059 0.064 0.000 0.889 92 L HN 0.197 nan 8.230 nan 0.000 0.432 93 K N 0.537 120.944 120.400 0.012 0.000 2.057 93 K HA -0.258 4.062 4.320 -0.001 0.000 0.207 93 K C 2.258 178.825 176.600 -0.055 0.000 1.049 93 K CA 1.610 57.889 56.287 -0.013 0.000 0.931 93 K CB -0.032 32.456 32.500 -0.019 0.000 0.714 93 K HN 0.143 nan 8.250 nan 0.000 0.440 94 K N -0.280 120.040 120.400 -0.133 0.000 2.063 94 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 94 K C 0.875 177.276 176.600 -0.331 0.000 1.048 94 K CA 1.505 57.618 56.287 -0.289 0.000 0.928 94 K CB -0.070 32.142 32.500 -0.480 0.000 0.713 94 K HN 0.182 nan 8.250 nan 0.000 0.442 95 Y N 0.485 120.781 120.300 -0.006 0.000 2.532 95 Y HA 0.278 4.827 4.550 -0.001 0.000 0.283 95 Y C 0.730 176.625 175.900 -0.008 0.000 1.181 95 Y CA -0.084 58.010 58.100 -0.010 0.000 1.256 95 Y CB 0.325 38.776 38.460 -0.015 0.000 1.112 95 Y HN 0.272 nan 8.280 nan 0.000 0.521 96 G N 1.396 110.242 108.800 0.078 0.000 2.369 96 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.286 96 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.286 96 G C 0.552 175.489 174.900 0.063 0.000 0.938 96 G CA 0.829 45.960 45.100 0.053 0.000 1.271 96 G HN 0.526 nan 8.290 nan 0.000 0.488 97 M N -0.157 119.484 119.600 0.070 0.000 2.292 97 M HA 0.109 4.589 4.480 -0.001 0.000 0.286 97 M C 1.464 177.788 176.300 0.040 0.000 1.002 97 M CA -0.210 55.123 55.300 0.056 0.000 1.029 97 M CB 0.049 32.691 32.600 0.070 0.000 1.537 97 M HN 0.554 nan 8.290 nan 0.000 0.543 98 N N 0.000 118.722 118.700 0.037 0.000 1.763 98 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 98 N CA 0.000 53.067 53.050 0.028 0.000 0.885 98 N CB 0.000 38.500 38.487 0.022 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667