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 3li7_1_D DATA FIRST_RESID 4 DATA SEQUENCE FGGYSERANH QANPEFLNLA HYATSTWSAQ QPGKTHFDTV AEVVKVETQV DATA SEQUENCE VAGTNYRLTL KVAESTcELT STYNKDTcLP KADAAHRTcT TVVFENLQGD DATA SEQUENCE KSVSPFEcE 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.790 175.800 -0.016 0.000 0.967 4 F CA 0.000 57.997 58.000 -0.006 0.000 1.383 4 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 5 G N 2.401 110.805 108.800 -0.660 0.000 3.993 5 G HA2 0.506 4.466 3.960 0.000 0.000 0.294 5 G HA3 0.506 4.466 3.960 0.000 0.000 0.294 5 G C 0.097 174.576 174.900 -0.703 0.000 1.043 5 G CA 0.155 44.951 45.100 -0.506 0.000 0.839 5 G HN 1.011 nan 8.290 nan 0.000 0.516 6 G N -0.750 107.250 108.800 -1.333 0.000 2.705 6 G HA2 0.538 4.498 3.960 0.000 0.000 0.299 6 G HA3 0.538 4.498 3.960 0.000 0.000 0.299 6 G C -1.379 173.368 174.900 -0.256 0.000 1.315 6 G CA -0.982 43.677 45.100 -0.735 0.000 1.045 6 G HN 0.092 nan 8.290 nan 0.000 0.517 7 Y N -0.037 120.273 120.300 0.016 0.000 2.323 7 Y HA 0.486 5.036 4.550 0.000 0.000 0.331 7 Y C 0.538 176.538 175.900 0.167 0.000 1.092 7 Y CA 0.076 58.220 58.100 0.073 0.000 1.150 7 Y CB 2.030 40.497 38.460 0.012 0.000 1.200 7 Y HN 0.334 nan 8.280 nan 0.000 0.472 8 S N 2.604 118.486 115.700 0.304 0.000 2.502 8 S HA 0.228 4.698 4.470 0.000 0.000 0.304 8 S C -0.870 173.805 174.600 0.125 0.000 1.097 8 S CA -1.091 57.233 58.200 0.207 0.000 1.045 8 S CB 1.435 64.736 63.200 0.168 0.000 1.019 8 S HN 0.625 nan 8.310 nan 0.000 0.481 9 E N 2.143 122.391 120.200 0.079 0.000 2.344 9 E HA 0.103 4.453 4.350 0.000 0.000 0.270 9 E C -0.436 176.189 176.600 0.040 0.000 1.021 9 E CA -0.286 56.130 56.400 0.026 0.000 0.887 9 E CB 0.486 30.197 29.700 0.018 0.000 0.997 9 E HN 0.281 nan 8.360 nan 0.000 0.429 10 R N 3.305 123.818 120.500 0.021 0.000 2.215 10 R HA 0.242 4.582 4.340 0.000 0.000 0.337 10 R C 0.322 176.730 176.300 0.181 0.000 1.010 10 R CA -0.058 56.109 56.100 0.112 0.000 0.871 10 R CB 1.282 31.674 30.300 0.152 0.000 1.134 10 R HN 0.688 nan 8.270 nan 0.000 0.477 11 A N 3.878 126.795 122.820 0.162 0.000 2.021 11 A HA -0.276 4.044 4.320 0.000 0.000 0.206 11 A C 1.230 178.943 177.584 0.216 0.000 1.210 11 A CA 1.796 53.931 52.037 0.163 0.000 0.733 11 A CB -1.213 17.846 19.000 0.098 0.000 0.839 11 A HN 0.819 nan 8.150 nan 0.000 0.495 12 N N 0.882 119.666 118.700 0.139 0.000 2.670 12 N HA 0.232 4.972 4.740 0.000 0.000 0.296 12 N C 0.754 176.357 175.510 0.155 0.000 1.216 12 N CA 0.535 53.631 53.050 0.077 0.000 1.123 12 N CB -1.122 37.389 38.487 0.039 0.000 1.459 12 N HN 0.779 nan 8.380 nan 0.000 0.509 13 H N -1.587 117.597 119.070 0.189 0.000 2.551 13 H HA 0.015 4.571 4.556 0.000 0.000 0.266 13 H C 0.530 176.001 175.328 0.239 0.000 0.977 13 H CA 0.660 56.919 56.048 0.352 0.000 1.163 13 H CB 0.261 30.219 29.762 0.326 0.000 1.381 13 H HN 0.638 nan 8.280 nan 0.000 0.581 14 Q N 1.173 120.882 119.800 -0.151 0.000 2.331 14 Q HA 0.214 4.554 4.340 0.000 0.000 0.203 14 Q C 2.492 178.480 176.000 -0.020 0.000 0.944 14 Q CA 1.136 56.885 55.803 -0.089 0.000 0.892 14 Q CB 0.078 28.723 28.738 -0.155 0.000 0.983 14 Q HN 0.580 nan 8.270 nan 0.000 0.482 15 A N 0.503 123.315 122.820 -0.013 0.000 1.969 15 A HA -0.078 4.242 4.320 0.000 0.000 0.218 15 A C 0.832 178.389 177.584 -0.044 0.000 1.169 15 A CA 0.798 52.823 52.037 -0.020 0.000 0.635 15 A CB -0.121 18.874 19.000 -0.009 0.000 0.810 15 A HN 0.247 nan 8.150 nan 0.000 0.445 16 N N -0.649 118.013 118.700 -0.064 0.000 2.392 16 N HA 0.359 5.099 4.740 0.000 0.000 0.283 16 N C -2.038 173.407 175.510 -0.107 0.000 1.003 16 N CA -2.159 50.781 53.050 -0.184 0.000 0.892 16 N CB 2.035 40.211 38.487 -0.518 0.000 1.193 16 N HN -0.045 nan 8.380 nan 0.000 0.487 17 P HA -0.023 nan 4.420 nan 0.000 0.236 17 P C 0.609 177.909 177.300 0.000 0.000 1.177 17 P CA 0.511 63.604 63.100 -0.012 0.000 0.773 17 P CB 0.738 32.424 31.700 -0.023 0.000 0.878 18 E N -0.370 119.776 120.200 -0.089 0.000 2.106 18 E HA -0.099 4.252 4.350 0.000 0.000 0.192 18 E C 1.776 178.455 176.600 0.131 0.000 0.984 18 E CA 0.915 57.290 56.400 -0.042 0.000 0.806 18 E CB -0.501 29.110 29.700 -0.147 0.000 0.750 18 E HN 0.171 nan 8.360 nan 0.000 0.458 19 F N 0.604 120.602 119.950 0.079 0.000 2.075 19 F HA -0.169 4.358 4.527 0.000 0.000 0.297 19 F C 2.396 178.263 175.800 0.113 0.000 1.113 19 F CA 0.542 58.597 58.000 0.093 0.000 1.218 19 F CB -1.317 37.750 39.000 0.113 0.000 0.984 19 F HN 0.091 nan 8.300 nan 0.000 0.472 20 L N 0.618 122.041 121.223 0.333 0.000 2.127 20 L HA -0.206 4.134 4.340 0.000 0.000 0.211 20 L C 2.054 179.108 176.870 0.307 0.000 1.089 20 L CA 1.602 56.615 54.840 0.288 0.000 0.757 20 L CB -1.119 41.079 42.059 0.232 0.000 0.899 20 L HN 0.024 nan 8.230 nan 0.000 0.434 21 N N -0.501 118.331 118.700 0.220 0.000 2.039 21 N HA -0.165 4.575 4.740 0.000 0.000 0.193 21 N C 1.795 177.449 175.510 0.240 0.000 1.044 21 N CA 1.397 54.561 53.050 0.190 0.000 0.847 21 N CB -0.507 38.045 38.487 0.107 0.000 1.030 21 N HN 0.191 nan 8.380 nan 0.000 0.422 22 L N 1.510 122.868 121.223 0.224 0.000 2.051 22 L HA -0.150 4.190 4.340 0.000 0.000 0.214 22 L C 2.337 179.347 176.870 0.234 0.000 1.076 22 L CA 1.488 56.468 54.840 0.234 0.000 0.758 22 L CB -1.718 40.472 42.059 0.218 0.000 0.890 22 L HN 0.123 nan 8.230 nan 0.000 0.433 23 A N -1.446 121.485 122.820 0.184 0.000 1.883 23 A HA -0.241 4.079 4.320 0.000 0.000 0.217 23 A C 2.188 179.784 177.584 0.021 0.000 1.186 23 A CA 1.587 53.670 52.037 0.076 0.000 0.624 23 A CB -0.768 18.256 19.000 0.040 0.000 0.822 23 A HN 0.531 nan 8.150 nan 0.000 0.444 24 H N -2.922 116.215 119.070 0.113 0.000 2.389 24 H HA -0.131 4.426 4.556 0.000 0.000 0.299 24 H C 2.009 177.400 175.328 0.105 0.000 1.081 24 H CA 1.924 58.026 56.048 0.090 0.000 1.345 24 H CB -0.285 29.519 29.762 0.070 0.000 1.393 24 H HN 0.710 nan 8.280 nan 0.000 0.520 25 Y N 1.611 121.998 120.300 0.144 0.000 2.145 25 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 25 Y C 2.585 178.550 175.900 0.110 0.000 1.145 25 Y CA 1.321 59.485 58.100 0.106 0.000 1.148 25 Y CB -0.519 37.996 38.460 0.091 0.000 0.981 25 Y HN 0.120 nan 8.280 nan 0.000 0.507 26 A N -0.362 122.456 122.820 -0.003 0.000 1.835 26 A HA -0.206 4.114 4.320 0.000 0.000 0.215 26 A C 2.292 179.865 177.584 -0.018 0.000 1.199 26 A CA 2.601 54.596 52.037 -0.069 0.000 0.615 26 A CB -1.555 17.456 19.000 0.019 0.000 0.838 26 A HN 0.496 nan 8.150 nan 0.000 0.444 27 T N 0.704 115.261 114.554 0.006 0.000 2.624 27 T HA -0.227 4.123 4.350 0.000 0.000 0.268 27 T C 2.331 177.138 174.700 0.178 0.000 1.041 27 T CA 2.697 64.840 62.100 0.072 0.000 1.159 27 T CB -0.539 68.317 68.868 -0.020 0.000 0.863 27 T HN 0.810 nan 8.240 nan 0.000 0.434 28 S N 0.441 116.214 115.700 0.121 0.000 2.387 28 S HA -0.086 4.384 4.470 0.000 0.000 0.226 28 S C 2.211 176.937 174.600 0.209 0.000 1.026 28 S CA 1.394 59.729 58.200 0.226 0.000 0.972 28 S CB -0.874 62.347 63.200 0.036 0.000 0.814 28 S HN 0.436 nan 8.310 nan 0.000 0.477 29 T N 0.709 115.249 114.554 -0.024 0.000 2.737 29 T HA -0.063 4.287 4.350 0.000 0.000 0.265 29 T C 1.187 175.891 174.700 0.008 0.000 1.038 29 T CA 1.408 63.447 62.100 -0.102 0.000 1.144 29 T CB -0.442 68.120 68.868 -0.510 0.000 0.866 29 T HN 0.702 nan 8.240 nan 0.000 0.434 30 W N 2.281 123.517 121.300 -0.106 0.000 2.379 30 W HA -0.157 4.504 4.660 0.000 0.000 0.307 30 W C 2.723 179.224 176.519 -0.030 0.000 1.200 30 W CA 1.583 58.891 57.345 -0.062 0.000 1.297 30 W CB -0.435 28.988 29.460 -0.061 0.000 1.140 30 W HN 0.284 nan 8.180 nan 0.000 0.507 31 S N 0.527 116.301 115.700 0.123 0.000 2.399 31 S HA -0.148 4.322 4.470 0.000 0.000 0.231 31 S C 1.958 176.400 174.600 -0.263 0.000 1.022 31 S CA 1.223 59.347 58.200 -0.127 0.000 0.983 31 S CB -1.174 62.133 63.200 0.177 0.000 0.803 31 S HN 0.324 nan 8.310 nan 0.000 0.480 32 A N 1.539 124.265 122.820 -0.156 0.000 2.070 32 A HA -0.053 4.267 4.320 0.000 0.000 0.220 32 A C 2.145 179.578 177.584 -0.252 0.000 1.159 32 A CA 1.181 53.077 52.037 -0.235 0.000 0.656 32 A CB -0.577 18.378 19.000 -0.076 0.000 0.800 32 A HN 0.730 nan 8.150 nan 0.000 0.453 33 Q N -0.251 119.361 119.800 -0.314 0.000 2.403 33 Q HA 0.057 4.397 4.340 0.000 0.000 0.203 33 Q C -0.342 175.428 176.000 -0.383 0.000 0.932 33 Q CA 0.029 55.644 55.803 -0.312 0.000 0.945 33 Q CB 0.226 28.778 28.738 -0.311 0.000 1.045 33 Q HN 0.534 nan 8.270 nan 0.000 0.511 34 Q N 2.415 121.937 119.800 -0.464 0.000 2.322 34 Q HA 0.254 4.594 4.340 0.000 0.000 0.256 34 Q C -2.181 173.671 176.000 -0.247 0.000 0.960 34 Q CA -1.961 53.588 55.803 -0.422 0.000 0.934 34 Q CB 0.567 28.972 28.738 -0.555 0.000 1.200 34 Q HN 0.125 nan 8.270 nan 0.000 0.435 35 P HA 0.058 nan 4.420 nan 0.000 0.269 35 P C 0.250 177.490 177.300 -0.100 0.000 1.209 35 P CA 0.217 63.243 63.100 -0.123 0.000 0.776 35 P CB 0.589 32.232 31.700 -0.095 0.000 0.876 36 G N 1.174 109.926 108.800 -0.079 0.000 2.324 36 G HA2 -0.218 3.742 3.960 0.000 0.000 0.292 36 G HA3 -0.218 3.742 3.960 0.000 0.000 0.292 36 G C -0.251 174.616 174.900 -0.054 0.000 1.079 36 G CA -0.031 45.036 45.100 -0.055 0.000 1.026 36 G HN 0.695 nan 8.290 nan 0.000 0.506 37 K N -1.259 119.099 120.400 -0.071 0.000 2.523 37 K HA 0.599 4.919 4.320 0.000 0.000 0.257 37 K C 0.469 177.029 176.600 -0.066 0.000 0.932 37 K CA -0.470 55.780 56.287 -0.060 0.000 0.812 37 K CB 1.683 34.120 32.500 -0.104 0.000 1.326 37 K HN 0.041 nan 8.250 nan 0.000 0.433 38 T N -0.016 114.538 114.554 -0.000 0.000 2.955 38 T HA 0.134 4.484 4.350 0.000 0.000 0.251 38 T C -0.475 174.142 174.700 -0.140 0.000 1.002 38 T CA 0.329 62.411 62.100 -0.030 0.000 0.970 38 T CB 0.106 69.024 68.868 0.083 0.000 1.091 38 T HN 0.453 nan 8.240 nan 0.000 0.495 39 H N -0.937 118.076 119.070 -0.095 0.000 2.731 39 H HA 0.551 5.107 4.556 0.000 0.000 0.368 39 H C -0.933 174.347 175.328 -0.080 0.000 1.168 39 H CA -1.236 54.775 56.048 -0.061 0.000 1.181 39 H CB 0.723 30.502 29.762 0.028 0.000 1.743 39 H HN 0.038 nan 8.280 nan 0.000 0.547 40 F N 1.037 121.063 119.950 0.127 0.000 2.459 40 F HA 0.087 4.614 4.527 0.000 0.000 0.346 40 F C 0.773 176.641 175.800 0.113 0.000 1.128 40 F CA 0.398 58.451 58.000 0.087 0.000 1.268 40 F CB 0.524 39.570 39.000 0.076 0.000 1.161 40 F HN 0.453 nan 8.300 nan 0.000 0.583 41 D N 0.525 121.108 120.400 0.304 0.000 2.340 41 D HA 0.358 4.998 4.640 0.000 0.000 0.251 41 D C -0.040 176.372 176.300 0.187 0.000 1.080 41 D CA -0.013 54.114 54.000 0.212 0.000 0.971 41 D CB 1.770 42.693 40.800 0.205 0.000 1.137 41 D HN 0.458 nan 8.370 nan 0.000 0.475 42 T N -1.033 113.587 114.554 0.110 0.000 2.778 42 T HA 0.421 4.771 4.350 0.000 0.000 0.293 42 T C -1.178 173.483 174.700 -0.065 0.000 1.144 42 T CA -0.594 61.536 62.100 0.049 0.000 1.010 42 T CB 1.004 69.957 68.868 0.142 0.000 1.325 42 T HN -0.017 nan 8.240 nan 0.000 0.515 43 V N 2.757 122.516 119.914 -0.258 0.000 2.461 43 V HA 0.563 4.683 4.120 0.000 0.000 0.275 43 V C 1.222 177.297 176.094 -0.032 0.000 1.047 43 V CA 0.350 62.514 62.300 -0.228 0.000 0.955 43 V CB 0.787 32.342 31.823 -0.448 0.000 0.988 43 V HN 1.056 nan 8.190 nan 0.000 0.471 44 A N 4.131 126.944 122.820 -0.011 0.000 2.115 44 A HA 0.366 4.686 4.320 0.000 0.000 0.211 44 A C 0.681 178.283 177.584 0.031 0.000 1.169 44 A CA 0.549 52.600 52.037 0.022 0.000 0.787 44 A CB 0.193 19.201 19.000 0.013 0.000 0.858 44 A HN 0.880 nan 8.150 nan 0.000 0.474 45 E N -1.013 119.200 120.200 0.022 0.000 2.935 45 E HA 0.296 4.646 4.350 0.000 0.000 0.321 45 E C -1.985 174.640 176.600 0.042 0.000 1.070 45 E CA -0.585 55.841 56.400 0.043 0.000 0.882 45 E CB 1.151 30.874 29.700 0.038 0.000 1.224 45 E HN -0.060 nan 8.360 nan 0.000 0.445 46 V N 5.333 125.303 119.914 0.093 0.000 2.339 46 V HA 0.086 4.206 4.120 0.000 0.000 0.261 46 V C 1.273 177.447 176.094 0.134 0.000 1.058 46 V CA -0.226 62.133 62.300 0.098 0.000 0.897 46 V CB 0.644 32.581 31.823 0.191 0.000 1.052 46 V HN 0.693 nan 8.190 nan 0.000 0.480 47 V N 3.510 123.436 119.914 0.020 0.000 2.270 47 V HA -0.028 4.092 4.120 0.000 0.000 0.245 47 V C 0.900 176.935 176.094 -0.098 0.000 1.043 47 V CA 1.589 63.894 62.300 0.008 0.000 1.014 47 V CB -0.295 31.507 31.823 -0.035 0.000 0.645 47 V HN 0.861 nan 8.190 nan 0.000 0.447 48 K N -0.597 119.653 120.400 -0.251 0.000 2.542 48 K HA 0.574 4.894 4.320 0.000 0.000 0.259 48 K C -2.115 174.221 176.600 -0.440 0.000 0.932 48 K CA -0.483 55.571 56.287 -0.388 0.000 0.820 48 K CB 2.683 35.057 32.500 -0.209 0.000 1.345 48 K HN -0.045 nan 8.250 nan 0.000 0.432 49 V N 2.661 122.248 119.914 -0.544 0.000 2.588 49 V HA 0.468 4.588 4.120 0.000 0.000 0.304 49 V C -1.016 174.862 176.094 -0.360 0.000 1.042 49 V CA -0.734 61.248 62.300 -0.529 0.000 0.877 49 V CB 1.709 33.006 31.823 -0.877 0.000 0.996 49 V HN 0.817 nan 8.190 nan 0.000 0.425 50 E N 2.022 122.081 120.200 -0.236 0.000 2.256 50 E HA 0.603 4.953 4.350 0.000 0.000 0.268 50 E C -0.827 175.854 176.600 0.134 0.000 0.877 50 E CA -0.633 55.755 56.400 -0.020 0.000 0.757 50 E CB 2.604 32.315 29.700 0.018 0.000 1.183 50 E HN 0.839 nan 8.360 nan 0.000 0.418 51 T N 0.180 114.821 114.554 0.145 0.000 2.885 51 T HA 0.537 4.887 4.350 0.000 0.000 0.285 51 T C -0.478 174.213 174.700 -0.015 0.000 1.019 51 T CA -0.867 61.294 62.100 0.102 0.000 1.010 51 T CB 1.958 70.888 68.868 0.104 0.000 1.022 51 T HN 0.445 nan 8.240 nan 0.000 0.466 52 Q N 1.748 121.418 119.800 -0.216 0.000 2.268 52 Q HA 0.533 4.873 4.340 0.000 0.000 0.266 52 Q C -1.927 173.951 176.000 -0.203 0.000 1.006 52 Q CA -0.838 54.727 55.803 -0.397 0.000 0.824 52 Q CB 2.269 30.357 28.738 -1.083 0.000 1.306 52 Q HN 0.686 nan 8.270 nan 0.000 0.424 53 V N 4.139 123.990 119.914 -0.106 0.000 2.408 53 V HA 0.305 4.425 4.120 0.000 0.000 0.267 53 V C -0.221 175.842 176.094 -0.052 0.000 1.047 53 V CA -0.431 61.844 62.300 -0.042 0.000 0.937 53 V CB 1.224 33.056 31.823 0.015 0.000 0.999 53 V HN 0.579 nan 8.190 nan 0.000 0.472 54 V N 4.649 124.544 119.914 -0.031 0.000 2.370 54 V HA 0.852 4.972 4.120 0.000 0.000 0.283 54 V C 0.265 176.393 176.094 0.057 0.000 1.023 54 V CA -0.276 62.028 62.300 0.006 0.000 0.857 54 V CB 1.350 33.156 31.823 -0.028 0.000 0.985 54 V HN 1.000 nan 8.190 nan 0.000 0.443 55 A N 3.701 126.592 122.820 0.119 0.000 2.437 55 A HA 0.979 5.299 4.320 0.000 0.000 0.293 55 A C -0.121 177.564 177.584 0.168 0.000 1.038 55 A CA 0.187 52.295 52.037 0.118 0.000 0.708 55 A CB 1.785 20.818 19.000 0.056 0.000 1.251 55 A HN 1.374 nan 8.150 nan 0.000 0.409 56 G N -0.116 108.807 108.800 0.204 0.000 2.428 56 G HA2 0.648 4.608 3.960 0.000 0.000 0.305 56 G HA3 0.648 4.608 3.960 0.000 0.000 0.305 56 G C -1.169 173.798 174.900 0.112 0.000 1.260 56 G CA 0.035 45.184 45.100 0.081 0.000 0.853 56 G HN 0.993 nan 8.290 nan 0.000 0.480 57 T N 1.437 115.960 114.554 -0.052 0.000 2.921 57 T HA 0.526 4.876 4.350 0.000 0.000 0.297 57 T C -0.943 173.665 174.700 -0.153 0.000 1.013 57 T CA -0.697 61.308 62.100 -0.158 0.000 0.990 57 T CB 1.446 70.077 68.868 -0.394 0.000 1.023 57 T HN 0.391 nan 8.240 nan 0.000 0.447 58 N N 2.048 120.694 118.700 -0.090 0.000 2.434 58 N HA 0.318 5.058 4.740 0.000 0.000 0.272 58 N C -1.311 174.048 175.510 -0.252 0.000 1.040 58 N CA -0.293 52.758 53.050 0.001 0.000 0.956 58 N CB 0.734 39.247 38.487 0.044 0.000 1.108 58 N HN 0.538 nan 8.380 nan 0.000 0.481 59 Y N 0.916 121.269 120.300 0.088 0.000 2.491 59 Y HA 0.272 4.822 4.550 0.000 0.000 0.334 59 Y C 0.854 176.776 175.900 0.037 0.000 0.969 59 Y CA -0.701 57.427 58.100 0.046 0.000 1.241 59 Y CB 0.784 39.263 38.460 0.032 0.000 1.105 59 Y HN 0.212 nan 8.280 nan 0.000 0.503 60 R N 4.600 125.167 120.500 0.110 0.000 2.220 60 R HA 0.435 4.775 4.340 0.000 0.000 0.340 60 R C -1.315 175.018 176.300 0.056 0.000 1.076 60 R CA -0.164 55.975 56.100 0.066 0.000 0.920 60 R CB 0.048 30.364 30.300 0.027 0.000 1.062 60 R HN 0.685 nan 8.270 nan 0.000 0.469 61 L N 3.361 124.605 121.223 0.035 0.000 2.309 61 L HA 0.409 4.749 4.340 0.000 0.000 0.282 61 L C 0.012 176.839 176.870 -0.071 0.000 1.036 61 L CA -0.681 54.157 54.840 -0.004 0.000 0.806 61 L CB 2.109 44.166 42.059 -0.003 0.000 1.220 61 L HN 0.546 nan 8.230 nan 0.000 0.429 62 T N 4.521 119.038 114.554 -0.061 0.000 2.772 62 T HA 0.674 5.025 4.350 0.000 0.000 0.288 62 T C -0.292 174.357 174.700 -0.084 0.000 0.994 62 T CA -0.320 61.731 62.100 -0.082 0.000 0.951 62 T CB 0.643 69.483 68.868 -0.048 0.000 0.933 62 T HN 0.276 nan 8.240 nan 0.000 0.447 63 L N 2.426 123.574 121.223 -0.125 0.000 2.350 63 L HA 0.664 5.004 4.340 0.000 0.000 0.260 63 L C -0.189 176.633 176.870 -0.079 0.000 1.015 63 L CA -1.355 53.426 54.840 -0.098 0.000 0.821 63 L CB 1.726 43.720 42.059 -0.109 0.000 1.370 63 L HN 0.144 nan 8.230 nan 0.000 0.416 64 K N 1.990 122.352 120.400 -0.064 0.000 2.316 64 K HA 0.534 4.854 4.320 0.000 0.000 0.267 64 K C -0.999 175.549 176.600 -0.086 0.000 1.025 64 K CA -0.373 55.873 56.287 -0.068 0.000 0.896 64 K CB 1.777 34.218 32.500 -0.097 0.000 1.124 64 K HN 0.259 nan 8.250 nan 0.000 0.451 65 V N 1.519 121.420 119.914 -0.021 0.000 2.630 65 V HA 0.826 4.946 4.120 0.000 0.000 0.305 65 V C -0.194 175.930 176.094 0.051 0.000 1.046 65 V CA -0.852 61.466 62.300 0.031 0.000 0.934 65 V CB 1.769 33.679 31.823 0.145 0.000 1.003 65 V HN 0.839 nan 8.190 nan 0.000 0.451 66 A N 2.236 125.094 122.820 0.062 0.000 2.604 66 A HA 0.620 4.940 4.320 0.000 0.000 0.295 66 A C -0.624 177.024 177.584 0.106 0.000 1.067 66 A CA -0.645 51.472 52.037 0.133 0.000 0.683 66 A CB 1.209 20.343 19.000 0.223 0.000 1.281 66 A HN 0.847 nan 8.150 nan 0.000 0.407 67 E N 1.161 121.423 120.200 0.103 0.000 2.529 67 E HA 0.268 4.618 4.350 0.000 0.000 0.259 67 E C 0.791 177.442 176.600 0.084 0.000 0.966 67 E CA 0.556 57.004 56.400 0.079 0.000 0.937 67 E CB 0.446 30.184 29.700 0.064 0.000 0.923 67 E HN 0.813 nan 8.360 nan 0.000 0.468 68 S N 2.412 118.165 115.700 0.088 0.000 2.671 68 S HA 0.124 4.595 4.470 0.000 0.000 0.272 68 S C 1.095 175.734 174.600 0.065 0.000 1.174 68 S CA 0.119 58.373 58.200 0.090 0.000 1.004 68 S CB 1.298 64.583 63.200 0.142 0.000 1.077 68 S HN 0.663 nan 8.310 nan 0.000 0.553 69 T N -2.398 112.184 114.554 0.047 0.000 3.065 69 T HA 0.216 4.566 4.350 0.000 0.000 0.252 69 T C 0.708 175.425 174.700 0.028 0.000 1.099 69 T CA -0.217 61.901 62.100 0.030 0.000 1.063 69 T CB -1.026 67.850 68.868 0.015 0.000 0.948 69 T HN 0.530 nan 8.240 nan 0.000 0.506 70 c N 2.945 121.570 118.600 0.042 0.000 2.539 70 c HA 0.462 5.032 4.570 0.000 0.000 0.392 70 c C 0.754 174.877 174.090 0.054 0.000 1.269 70 c CA -1.020 55.336 56.329 0.044 0.000 2.250 70 c CB 0.383 42.929 42.510 0.060 0.000 2.584 70 c HN 0.448 nan 8.230 nan 0.000 0.589 71 E N 1.573 121.797 120.200 0.039 0.000 2.313 71 E HA 0.122 4.472 4.350 0.000 0.000 0.276 71 E C 0.849 177.473 176.600 0.040 0.000 1.031 71 E CA -0.136 56.283 56.400 0.033 0.000 0.857 71 E CB 0.898 30.610 29.700 0.021 0.000 1.040 71 E HN 0.616 nan 8.360 nan 0.000 0.408 72 L N 1.610 122.851 121.223 0.031 0.000 2.351 72 L HA -0.163 4.178 4.340 0.000 0.000 0.220 72 L C 1.384 178.268 176.870 0.023 0.000 1.127 72 L CA 1.271 56.126 54.840 0.024 0.000 0.786 72 L CB -0.397 41.665 42.059 0.004 0.000 0.914 72 L HN 0.453 nan 8.230 nan 0.000 0.443 73 T N -2.092 112.474 114.554 0.020 0.000 3.766 73 T HA 0.432 4.782 4.350 0.000 0.000 0.327 73 T C 0.001 174.713 174.700 0.020 0.000 1.595 73 T CA -0.050 62.059 62.100 0.016 0.000 1.204 73 T CB -0.004 68.870 68.868 0.011 0.000 1.245 73 T HN 0.316 nan 8.240 nan 0.000 0.875 74 S N 0.261 115.978 115.700 0.028 0.000 2.727 74 S HA 0.270 4.740 4.470 0.000 0.000 0.275 74 S C -0.648 173.980 174.600 0.047 0.000 0.995 74 S CA -1.217 57.000 58.200 0.029 0.000 0.893 74 S CB -0.010 63.204 63.200 0.023 0.000 1.135 74 S HN 0.411 nan 8.310 nan 0.000 0.460 75 T N 2.646 117.223 114.554 0.037 0.000 2.870 75 T HA 0.306 4.656 4.350 0.000 0.000 0.300 75 T C -0.456 174.288 174.700 0.073 0.000 0.989 75 T CA 0.194 62.326 62.100 0.053 0.000 1.139 75 T CB -0.228 68.656 68.868 0.027 0.000 0.920 75 T HN 0.578 nan 8.240 nan 0.000 0.537 76 Y N 3.858 124.152 120.300 -0.011 0.000 2.304 76 Y HA 0.375 4.925 4.550 0.000 0.000 0.328 76 Y C 0.324 176.218 175.900 -0.011 0.000 1.123 76 Y CA -0.553 57.541 58.100 -0.011 0.000 1.218 76 Y CB 0.670 39.122 38.460 -0.014 0.000 1.207 76 Y HN 0.622 nan 8.280 nan 0.000 0.495 77 N N 5.674 123.974 118.700 -0.666 0.000 2.478 77 N HA 0.094 4.834 4.740 0.000 0.000 0.291 77 N C 0.123 175.231 175.510 -0.670 0.000 1.090 77 N CA -0.424 52.358 53.050 -0.447 0.000 0.911 77 N CB 1.545 39.905 38.487 -0.211 0.000 1.546 77 N HN 0.930 nan 8.380 nan 0.000 0.500 78 K N 2.505 122.641 120.400 -0.440 0.000 2.059 78 K HA -0.203 4.117 4.320 0.000 0.000 0.212 78 K C 0.322 176.802 176.600 -0.201 0.000 1.050 78 K CA 1.600 57.731 56.287 -0.260 0.000 0.927 78 K CB -0.119 32.358 32.500 -0.039 0.000 0.714 78 K HN 0.405 nan 8.250 nan 0.000 0.447 79 D N 0.273 120.583 120.400 -0.150 0.000 2.218 79 D HA -0.086 4.554 4.640 0.000 0.000 0.204 79 D C 1.625 177.856 176.300 -0.116 0.000 0.976 79 D CA 1.483 55.421 54.000 -0.104 0.000 0.853 79 D CB -0.019 40.736 40.800 -0.075 0.000 0.939 79 D HN 0.411 nan 8.370 nan 0.000 0.481 80 T N -0.313 114.140 114.554 -0.169 0.000 3.010 80 T HA 0.010 4.360 4.350 0.000 0.000 0.252 80 T C 1.225 175.835 174.700 -0.150 0.000 1.047 80 T CA 0.249 62.263 62.100 -0.142 0.000 1.140 80 T CB 0.285 69.072 68.868 -0.137 0.000 0.885 80 T HN 0.138 nan 8.240 nan 0.000 0.464 81 c N 4.148 122.594 118.600 -0.256 0.000 2.400 81 c HA 0.500 5.070 4.570 0.000 0.000 0.457 81 c C 0.615 174.658 174.090 -0.078 0.000 1.020 81 c CA -1.356 54.865 56.329 -0.181 0.000 1.258 81 c CB -2.367 39.950 42.510 -0.320 0.000 1.532 81 c HN 0.440 nan 8.230 nan 0.000 0.537 82 L N 3.849 125.049 121.223 -0.040 0.000 2.456 82 L HA 0.411 4.751 4.340 0.000 0.000 0.257 82 L C -1.764 175.124 176.870 0.031 0.000 1.162 82 L CA -1.547 53.290 54.840 -0.005 0.000 0.808 82 L CB 0.400 42.453 42.059 -0.009 0.000 1.136 82 L HN 0.185 nan 8.230 nan 0.000 0.466 83 P HA 0.076 nan 4.420 nan 0.000 0.276 83 P C -1.078 176.269 177.300 0.078 0.000 1.235 83 P CA -0.514 62.628 63.100 0.070 0.000 0.772 83 P CB 1.011 32.749 31.700 0.063 0.000 0.871 84 K N 3.044 123.493 120.400 0.082 0.000 2.412 84 K HA 0.221 4.541 4.320 0.000 0.000 0.284 84 K C 1.478 178.122 176.600 0.074 0.000 1.046 84 K CA 0.116 56.441 56.287 0.063 0.000 0.999 84 K CB -0.123 32.409 32.500 0.054 0.000 0.941 84 K HN 0.440 nan 8.250 nan 0.000 0.474 85 A N 3.670 126.521 122.820 0.052 0.000 2.032 85 A HA -0.224 4.096 4.320 0.000 0.000 0.221 85 A C 1.663 179.255 177.584 0.015 0.000 1.165 85 A CA 2.147 54.209 52.037 0.042 0.000 0.645 85 A CB -0.503 18.512 19.000 0.025 0.000 0.807 85 A HN 0.930 nan 8.150 nan 0.000 0.453 86 D N -0.331 120.077 120.400 0.014 0.000 2.137 86 D HA 0.181 4.821 4.640 0.000 0.000 0.202 86 D C 1.133 177.423 176.300 -0.017 0.000 0.970 86 D CA 0.911 54.909 54.000 -0.004 0.000 0.837 86 D CB -0.320 40.484 40.800 0.007 0.000 0.981 86 D HN 0.429 nan 8.370 nan 0.000 0.475 87 A N 0.206 123.036 122.820 0.017 0.000 2.561 87 A HA 0.426 4.746 4.320 0.000 0.000 0.234 87 A C 0.384 177.949 177.584 -0.031 0.000 1.055 87 A CA 0.358 52.414 52.037 0.033 0.000 0.756 87 A CB 0.022 19.085 19.000 0.105 0.000 0.986 87 A HN 0.280 nan 8.150 nan 0.000 0.505 88 A N 2.568 125.386 122.820 -0.003 0.000 2.401 88 A HA 0.506 4.826 4.320 0.000 0.000 0.259 88 A C -0.187 177.466 177.584 0.115 0.000 1.103 88 A CA -0.351 51.669 52.037 -0.030 0.000 0.789 88 A CB -0.151 18.852 19.000 0.005 0.000 1.035 88 A HN 0.820 nan 8.150 nan 0.000 0.491 89 H N 2.117 121.201 119.070 0.023 0.000 2.594 89 H HA 0.380 4.936 4.556 0.000 0.000 0.304 89 H C 0.370 175.712 175.328 0.023 0.000 1.068 89 H CA -0.242 55.821 56.048 0.026 0.000 1.308 89 H CB 0.567 30.341 29.762 0.021 0.000 1.409 89 H HN 0.696 nan 8.280 nan 0.000 0.460 90 R N 1.376 121.966 120.500 0.149 0.000 2.445 90 R HA 0.485 4.825 4.340 0.000 0.000 0.308 90 R C -0.791 175.541 176.300 0.054 0.000 0.961 90 R CA -0.794 55.359 56.100 0.088 0.000 0.862 90 R CB 0.747 31.095 30.300 0.079 0.000 1.144 90 R HN 0.227 nan 8.270 nan 0.000 0.447 91 T N 2.934 117.506 114.554 0.029 0.000 2.851 91 T HA 0.255 4.605 4.350 0.000 0.000 0.298 91 T C -0.237 174.439 174.700 -0.041 0.000 0.977 91 T CA -0.032 62.062 62.100 -0.010 0.000 1.126 91 T CB 0.212 69.075 68.868 -0.008 0.000 0.916 91 T HN 0.603 nan 8.240 nan 0.000 0.529 92 c N 2.089 120.622 118.600 -0.110 0.000 3.044 92 c HA 0.825 5.395 4.570 0.000 0.000 0.315 92 c C 0.380 174.303 174.090 -0.277 0.000 1.320 92 c CA -0.788 55.418 56.329 -0.204 0.000 1.582 92 c CB 2.220 44.528 42.510 -0.337 0.000 2.039 92 c HN 0.799 nan 8.230 nan 0.000 0.466 93 T N 0.886 115.261 114.554 -0.298 0.000 2.886 93 T HA 0.751 5.101 4.350 0.000 0.000 0.292 93 T C -0.675 173.857 174.700 -0.279 0.000 1.012 93 T CA -0.111 61.847 62.100 -0.236 0.000 0.982 93 T CB 1.706 70.507 68.868 -0.111 0.000 1.018 93 T HN 0.929 nan 8.240 nan 0.000 0.451 94 T N 1.378 115.801 114.554 -0.218 0.000 2.821 94 T HA 0.670 5.020 4.350 0.000 0.000 0.306 94 T C -1.884 172.826 174.700 0.017 0.000 1.313 94 T CA -0.421 61.628 62.100 -0.086 0.000 1.012 94 T CB 1.430 70.245 68.868 -0.090 0.000 1.298 94 T HN 0.325 nan 8.240 nan 0.000 0.502 95 V N 3.157 123.123 119.914 0.087 0.000 2.409 95 V HA 0.526 4.646 4.120 0.000 0.000 0.290 95 V C -0.335 175.861 176.094 0.170 0.000 1.017 95 V CA -0.694 61.674 62.300 0.114 0.000 0.841 95 V CB 1.540 33.413 31.823 0.084 0.000 1.003 95 V HN 0.795 nan 8.190 nan 0.000 0.426 96 V N 5.862 125.908 119.914 0.219 0.000 2.407 96 V HA 0.467 4.587 4.120 0.000 0.000 0.278 96 V C -0.427 175.877 176.094 0.349 0.000 1.037 96 V CA -0.453 61.997 62.300 0.250 0.000 0.900 96 V CB 1.440 33.385 31.823 0.204 0.000 0.983 96 V HN 0.684 nan 8.190 nan 0.000 0.459 97 F N 4.423 124.455 119.950 0.136 0.000 2.480 97 F HA 0.706 5.233 4.527 0.000 0.000 0.329 97 F C -0.139 175.734 175.800 0.121 0.000 1.091 97 F CA -0.777 57.287 58.000 0.106 0.000 0.972 97 F CB 1.621 40.648 39.000 0.044 0.000 1.150 97 F HN 0.608 nan 8.300 nan 0.000 0.467 98 E N 4.694 124.400 120.200 -0.824 0.000 2.274 98 E HA 0.286 4.636 4.350 0.000 0.000 0.269 98 E C -1.596 174.430 176.600 -0.956 0.000 0.891 98 E CA -0.851 55.168 56.400 -0.635 0.000 0.784 98 E CB 0.972 30.585 29.700 -0.145 0.000 1.225 98 E HN 0.750 nan 8.360 nan 0.000 0.412 99 N N 3.715 121.964 118.700 -0.751 0.000 2.491 99 N HA 0.195 4.935 4.740 0.000 0.000 0.279 99 N C 0.894 176.294 175.510 -0.182 0.000 1.236 99 N CA -0.624 52.175 53.050 -0.418 0.000 0.982 99 N CB 0.476 38.881 38.487 -0.137 0.000 1.194 99 N HN 0.547 nan 8.380 nan 0.000 0.582 100 L N -1.198 119.974 121.223 -0.085 0.000 2.131 100 L HA -0.165 4.175 4.340 0.000 0.000 0.210 100 L C 1.754 178.603 176.870 -0.036 0.000 1.092 100 L CA 1.367 56.181 54.840 -0.044 0.000 0.759 100 L CB -0.535 41.518 42.059 -0.011 0.000 0.903 100 L HN 0.560 nan 8.230 nan 0.000 0.435 101 Q N -0.214 119.563 119.800 -0.039 0.000 2.364 101 Q HA -0.009 4.332 4.340 0.000 0.000 0.207 101 Q C 1.697 177.676 176.000 -0.035 0.000 0.970 101 Q CA 1.191 56.978 55.803 -0.027 0.000 0.888 101 Q CB 0.030 28.750 28.738 -0.031 0.000 0.951 101 Q HN 0.568 nan 8.270 nan 0.000 0.469 102 G N -0.648 108.116 108.800 -0.061 0.000 2.218 102 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 102 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 102 G C -0.394 174.467 174.900 -0.066 0.000 0.994 102 G CA -0.113 44.951 45.100 -0.059 0.000 0.637 102 G HN 0.298 nan 8.290 nan 0.000 0.505 103 D N 1.400 121.762 120.400 -0.062 0.000 2.478 103 D HA 0.396 5.036 4.640 0.000 0.000 0.234 103 D C 0.575 176.838 176.300 -0.062 0.000 1.154 103 D CA 0.818 54.795 54.000 -0.039 0.000 0.874 103 D CB 0.728 41.523 40.800 -0.009 0.000 1.198 103 D HN 0.455 nan 8.370 nan 0.000 0.455 104 K N 0.092 120.484 120.400 -0.013 0.000 2.482 104 K HA 0.547 4.867 4.320 0.000 0.000 0.257 104 K C -0.868 175.773 176.600 0.069 0.000 0.969 104 K CA -0.862 55.428 56.287 0.005 0.000 0.842 104 K CB 2.211 34.704 32.500 -0.011 0.000 1.359 104 K HN 0.515 nan 8.250 nan 0.000 0.441 105 S N -0.715 115.056 115.700 0.119 0.000 2.550 105 S HA 0.631 5.101 4.470 0.000 0.000 0.270 105 S C -1.124 173.555 174.600 0.132 0.000 1.145 105 S CA -0.823 57.451 58.200 0.123 0.000 0.852 105 S CB 1.534 64.829 63.200 0.159 0.000 1.119 105 S HN 0.207 nan 8.310 nan 0.000 0.465 106 V N 2.084 122.057 119.914 0.099 0.000 2.604 106 V HA 0.771 4.892 4.120 0.000 0.000 0.305 106 V C 0.412 176.578 176.094 0.120 0.000 1.043 106 V CA -0.652 61.721 62.300 0.123 0.000 0.888 106 V CB 1.651 33.532 31.823 0.097 0.000 0.995 106 V HN 1.140 nan 8.190 nan 0.000 0.429 107 S N 3.836 119.626 115.700 0.150 0.000 2.586 107 S HA 0.585 5.055 4.470 0.000 0.000 0.274 107 S C -2.651 172.058 174.600 0.182 0.000 1.281 107 S CA -1.403 56.873 58.200 0.127 0.000 1.035 107 S CB 0.895 64.156 63.200 0.103 0.000 0.962 107 S HN 0.582 nan 8.310 nan 0.000 0.512 108 P HA 0.032 nan 4.420 nan 0.000 0.261 108 P C -0.683 176.782 177.300 0.274 0.000 1.165 108 P CA 0.207 63.399 63.100 0.152 0.000 0.759 108 P CB -0.049 31.703 31.700 0.088 0.000 0.772 109 F N 3.222 123.174 119.950 0.004 0.000 2.543 109 F HA 0.045 4.572 4.527 0.000 0.000 0.375 109 F C 1.393 177.197 175.800 0.007 0.000 1.075 109 F CA 0.234 58.237 58.000 0.005 0.000 1.225 109 F CB 0.034 39.035 39.000 0.001 0.000 1.099 109 F HN 0.256 nan 8.300 nan 0.000 0.561 110 E N 4.286 124.520 120.200 0.056 0.000 2.073 110 E HA 0.314 4.664 4.350 0.000 0.000 0.269 110 E C -0.623 175.967 176.600 -0.016 0.000 0.917 110 E CA -0.129 56.284 56.400 0.022 0.000 0.757 110 E CB 1.212 30.909 29.700 -0.004 0.000 1.111 110 E HN 0.472 nan 8.360 nan 0.000 0.410 111 c N 1.952 120.566 118.600 0.023 0.000 2.710 111 c HA 0.590 5.160 4.570 0.000 0.000 0.367 111 c C 0.514 174.614 174.090 0.016 0.000 1.315 111 c CA -0.772 55.564 56.329 0.013 0.000 1.764 111 c CB 1.195 43.735 42.510 0.050 0.000 2.182 111 c HN 0.678 nan 8.230 nan 0.000 0.491 112 E N 0.000 120.209 120.200 0.015 0.000 2.725 112 E HA 0.000 4.350 4.350 0.000 0.000 0.291 112 E CA 0.000 56.409 56.400 0.016 0.000 0.976 112 E CB 0.000 29.705 29.700 0.008 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440