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 3i9e_1_3 DATA FIRST_RESID 7 DATA SEQUENCE LGSTRNGRDS QAKRLGVKRY EGQVVRAGNI LVRQRGTRFK PGKNVGMGRD DATA SEQUENCE FTLFALVDGV VEFQDRGRLG RYVHVRP 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 7 L HA 0.000 nan 4.340 nan 0.000 0.000 7 L C 0.000 176.870 176.870 -0.000 0.000 0.000 7 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 7 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 8 G N 1.207 110.007 108.800 -0.000 0.000 3.729 8 G HA2 -0.359 3.601 3.960 0.000 0.000 0.327 8 G HA3 -0.359 3.601 3.960 0.000 0.000 0.327 8 G C 0.634 175.534 174.900 -0.000 0.000 1.293 8 G CA 0.640 45.740 45.100 -0.000 0.000 1.011 8 G HN 0.368 nan 8.290 nan 0.000 0.673 9 S N 2.887 118.587 115.700 -0.000 0.000 4.183 9 S HA 0.483 4.953 4.470 0.000 0.000 0.195 9 S C 0.411 175.011 174.600 -0.000 0.000 1.421 9 S CA 1.006 59.206 58.200 -0.000 0.000 0.920 9 S CB -0.871 62.329 63.200 -0.000 0.000 1.525 9 S HN 1.576 nan 8.310 nan 0.000 0.447 10 T N 1.674 116.228 114.554 -0.000 0.000 0.542 10 T HA -0.223 4.127 4.350 0.000 0.000 0.774 10 T C 0.656 175.356 174.700 -0.001 0.000 0.992 10 T CA 0.877 62.977 62.100 -0.000 0.000 4.077 10 T CB -0.310 68.558 68.868 -0.000 0.000 2.303 10 T HN 0.772 nan 8.240 nan 0.000 0.398 11 R N 0.622 121.122 120.500 -0.001 0.000 2.555 11 R HA 0.278 4.618 4.340 0.000 0.000 0.312 11 R C 0.922 177.222 176.300 -0.001 0.000 0.938 11 R CA -0.152 55.948 56.100 -0.001 0.000 1.112 11 R CB 0.161 30.461 30.300 -0.001 0.000 1.535 11 R HN 0.482 nan 8.270 nan 0.000 0.525 12 N N 1.667 120.366 118.700 -0.001 0.000 2.077 12 N HA 0.119 4.859 4.740 0.000 0.000 0.236 12 N C 0.847 176.356 175.510 -0.001 0.000 1.060 12 N CA 0.986 54.036 53.050 -0.001 0.000 1.130 12 N CB -0.671 37.816 38.487 -0.000 0.000 1.478 12 N HN 0.259 nan 8.380 nan 0.000 0.586 13 G N 1.549 110.348 108.800 -0.001 0.000 2.305 13 G HA2 -0.298 3.662 3.960 0.000 0.000 0.287 13 G HA3 -0.298 3.662 3.960 0.000 0.000 0.287 13 G C 0.089 174.988 174.900 -0.001 0.000 1.036 13 G CA 0.805 45.904 45.100 -0.001 0.000 0.887 13 G HN 0.390 nan 8.290 nan 0.000 0.505 14 R N -1.142 119.357 120.500 -0.001 0.000 2.885 14 R HA 0.793 5.133 4.340 0.000 0.000 0.260 14 R C -1.218 175.081 176.300 -0.002 0.000 1.107 14 R CA -0.738 55.361 56.100 -0.002 0.000 0.978 14 R CB 1.675 31.974 30.300 -0.002 0.000 1.227 14 R HN 0.181 nan 8.270 nan 0.000 0.473 15 D N -0.888 119.511 120.400 -0.002 0.000 3.088 15 D HA 0.054 4.694 4.640 0.000 0.000 0.275 15 D C -1.172 175.126 176.300 -0.003 0.000 1.045 15 D CA -0.058 53.941 54.000 -0.002 0.000 0.729 15 D CB 0.932 41.731 40.800 -0.001 0.000 1.808 15 D HN 0.479 nan 8.370 nan 0.000 0.467 16 S N 0.940 116.638 115.700 -0.004 0.000 2.590 16 S HA 0.832 5.302 4.470 0.000 0.000 0.282 16 S C -0.378 174.219 174.600 -0.005 0.000 1.136 16 S CA -0.382 57.815 58.200 -0.006 0.000 1.030 16 S CB 1.247 64.443 63.200 -0.007 0.000 1.195 16 S HN 0.581 nan 8.310 nan 0.000 0.506 17 Q N -0.916 118.880 119.800 -0.006 0.000 2.340 17 Q HA 0.632 4.972 4.340 0.000 0.000 0.276 17 Q C -0.908 175.089 176.000 -0.005 0.000 1.048 17 Q CA -1.198 54.602 55.803 -0.004 0.000 0.832 17 Q CB 1.580 30.316 28.738 -0.004 0.000 1.373 17 Q HN 1.234 nan 8.270 nan 0.000 0.409 18 A N 2.495 125.314 122.820 -0.002 0.000 2.212 18 A HA -0.185 4.135 4.320 0.000 0.000 0.321 18 A C 0.388 177.970 177.584 -0.004 0.000 0.822 18 A CA 0.467 52.503 52.037 -0.001 0.000 1.377 18 A CB -0.114 18.887 19.000 0.000 0.000 0.654 18 A HN 0.612 nan 8.150 nan 0.000 0.282 19 K N 1.796 122.194 120.400 -0.003 0.000 2.404 19 K HA 0.068 4.388 4.320 0.000 0.000 0.194 19 K C 0.710 177.307 176.600 -0.005 0.000 1.023 19 K CA 0.365 56.648 56.287 -0.007 0.000 1.094 19 K CB 0.052 32.546 32.500 -0.010 0.000 0.841 19 K HN 0.816 nan 8.250 nan 0.000 0.523 20 R N 0.949 121.448 120.500 -0.001 0.000 3.251 20 R HA -0.180 4.160 4.340 0.000 0.000 0.249 20 R C -0.098 176.200 176.300 -0.003 0.000 0.949 20 R CA 0.185 56.285 56.100 -0.001 0.000 0.645 20 R CB -2.258 28.039 30.300 -0.005 0.000 1.065 20 R HN 0.143 nan 8.270 nan 0.000 0.452 21 L N -0.404 120.821 121.223 0.004 0.000 2.543 21 L HA 0.657 4.997 4.340 0.000 0.000 0.231 21 L C 1.442 178.315 176.870 0.005 0.000 1.194 21 L CA 0.504 55.347 54.840 0.005 0.000 0.823 21 L CB 0.687 42.756 42.059 0.016 0.000 1.374 21 L HN 0.580 nan 8.230 nan 0.000 0.507 22 G N -1.053 107.747 108.800 0.001 0.000 2.373 22 G HA2 -0.052 3.908 3.960 0.000 0.000 0.634 22 G HA3 -0.052 3.908 3.960 0.000 0.000 0.634 22 G C -1.419 173.429 174.900 -0.086 0.000 1.267 22 G CA -0.879 44.217 45.100 -0.008 0.000 1.008 22 G HN 0.386 nan 8.290 nan 0.000 0.497 23 V N 1.557 121.411 119.914 -0.101 0.000 2.498 23 V HA 0.432 4.552 4.120 0.000 0.000 0.279 23 V C 0.865 176.784 176.094 -0.291 0.000 1.048 23 V CA 0.031 62.208 62.300 -0.205 0.000 0.967 23 V CB 1.540 33.307 31.823 -0.094 0.000 0.988 23 V HN 0.717 nan 8.190 nan 0.000 0.473 24 K N 3.069 123.298 120.400 -0.284 0.000 2.367 24 K HA 0.284 4.604 4.320 0.000 0.000 0.195 24 K C 0.386 176.776 176.600 -0.350 0.000 1.060 24 K CA 0.131 56.250 56.287 -0.280 0.000 1.022 24 K CB 0.432 32.844 32.500 -0.147 0.000 0.894 24 K HN 0.325 nan 8.250 nan 0.000 0.540 25 R N 0.534 120.835 120.500 -0.332 0.000 2.473 25 R HA 0.311 4.651 4.340 0.000 0.000 0.303 25 R C -0.775 175.452 176.300 -0.122 0.000 1.002 25 R CA -0.654 55.314 56.100 -0.220 0.000 0.884 25 R CB 0.209 30.469 30.300 -0.067 0.000 1.173 25 R HN 0.003 nan 8.270 nan 0.000 0.464 26 Y N 0.488 120.841 120.300 0.088 0.000 2.281 26 Y HA 0.135 4.685 4.550 0.000 0.000 0.337 26 Y C 1.367 177.351 175.900 0.139 0.000 1.304 26 Y CA -0.404 57.733 58.100 0.062 0.000 1.465 26 Y CB 0.717 39.146 38.460 -0.051 0.000 1.350 26 Y HN 0.401 nan 8.280 nan 0.000 0.575 27 E N 0.866 121.234 120.200 0.280 0.000 2.417 27 E HA 0.188 4.538 4.350 0.000 0.000 0.261 27 E C 0.230 176.933 176.600 0.170 0.000 1.000 27 E CA 0.708 57.273 56.400 0.274 0.000 0.919 27 E CB -0.056 29.757 29.700 0.189 0.000 0.955 27 E HN 0.870 nan 8.360 nan 0.000 0.455 28 G N 4.141 113.036 108.800 0.159 0.000 2.414 28 G HA2 -0.253 3.707 3.960 0.000 0.000 0.256 28 G HA3 -0.253 3.707 3.960 0.000 0.000 0.256 28 G C -0.346 174.613 174.900 0.098 0.000 1.128 28 G CA -0.019 45.145 45.100 0.108 0.000 0.944 28 G HN 0.542 nan 8.290 nan 0.000 0.500 29 Q N -0.719 119.143 119.800 0.103 0.000 2.285 29 Q HA 0.509 4.849 4.340 0.000 0.000 0.269 29 Q C 0.243 176.281 176.000 0.064 0.000 1.030 29 Q CA -0.963 54.890 55.803 0.083 0.000 0.788 29 Q CB 2.917 31.709 28.738 0.090 0.000 1.266 29 Q HN 0.255 nan 8.270 nan 0.000 0.438 30 V N 3.106 123.049 119.914 0.050 0.000 2.599 30 V HA 0.177 4.297 4.120 0.000 0.000 0.300 30 V C 0.204 176.320 176.094 0.036 0.000 1.034 30 V CA 0.000 62.324 62.300 0.040 0.000 1.115 30 V CB 0.467 32.310 31.823 0.032 0.000 0.934 30 V HN 0.553 nan 8.190 nan 0.000 0.485 31 V N 3.400 123.335 119.914 0.035 0.000 2.888 31 V HA 0.682 4.802 4.120 0.000 0.000 0.309 31 V C -0.366 175.747 176.094 0.031 0.000 1.114 31 V CA -1.172 61.147 62.300 0.031 0.000 0.940 31 V CB 2.034 33.877 31.823 0.034 0.000 1.021 31 V HN 0.782 nan 8.190 nan 0.000 0.426 32 R N 2.399 122.916 120.500 0.028 0.000 2.541 32 R HA 0.755 5.095 4.340 0.000 0.000 0.263 32 R C 0.409 176.733 176.300 0.040 0.000 1.112 32 R CA -0.166 55.952 56.100 0.029 0.000 1.170 32 R CB 1.260 31.572 30.300 0.020 0.000 1.167 32 R HN 1.107 nan 8.270 nan 0.000 0.582 33 A N 0.839 123.683 122.820 0.041 0.000 2.541 33 A HA 0.388 4.708 4.320 0.000 0.000 0.293 33 A C 0.932 178.554 177.584 0.063 0.000 1.307 33 A CA 0.875 52.947 52.037 0.058 0.000 0.978 33 A CB -0.860 18.169 19.000 0.047 0.000 1.111 33 A HN 0.912 nan 8.150 nan 0.000 0.535 34 G N 2.247 111.109 108.800 0.102 0.000 2.901 34 G HA2 -0.182 3.778 3.960 0.000 0.000 0.194 34 G HA3 -0.182 3.778 3.960 0.000 0.000 0.194 34 G C 0.093 175.030 174.900 0.062 0.000 1.020 34 G CA -0.221 44.921 45.100 0.071 0.000 0.787 34 G HN 0.734 nan 8.290 nan 0.000 0.477 35 N N 2.604 121.341 118.700 0.063 0.000 2.412 35 N HA 0.341 5.081 4.740 0.000 0.000 0.254 35 N C 0.516 176.082 175.510 0.094 0.000 1.232 35 N CA 0.431 53.508 53.050 0.044 0.000 0.880 35 N CB 1.086 39.590 38.487 0.027 0.000 1.076 35 N HN 0.516 nan 8.380 nan 0.000 0.458 36 I N 0.786 121.394 120.570 0.064 0.000 2.474 36 I HA 0.072 4.242 4.170 0.000 0.000 0.287 36 I C 0.492 176.625 176.117 0.026 0.000 1.048 36 I CA -0.124 61.241 61.300 0.107 0.000 1.383 36 I CB 0.587 38.626 38.000 0.065 0.000 1.412 36 I HN 0.620 nan 8.210 nan 0.000 0.531 37 L N 5.461 126.686 121.223 0.004 0.000 2.253 37 L HA 0.300 4.640 4.340 0.000 0.000 0.205 37 L C 0.324 177.115 176.870 -0.131 0.000 1.078 37 L CA 0.504 55.299 54.840 -0.074 0.000 0.805 37 L CB -0.019 41.976 42.059 -0.108 0.000 0.963 37 L HN 0.494 nan 8.230 nan 0.000 0.459 38 V N 0.282 120.125 119.914 -0.118 0.000 2.851 38 V HA 0.419 4.539 4.120 0.000 0.000 0.307 38 V C -0.842 175.211 176.094 -0.069 0.000 1.129 38 V CA -0.767 61.436 62.300 -0.161 0.000 0.932 38 V CB 2.538 34.166 31.823 -0.324 0.000 1.024 38 V HN 0.075 nan 8.190 nan 0.000 0.426 39 R N 4.337 124.800 120.500 -0.062 0.000 2.272 39 R HA 0.487 4.827 4.340 0.000 0.000 0.323 39 R C -0.395 175.912 176.300 0.010 0.000 1.002 39 R CA -0.288 55.806 56.100 -0.010 0.000 0.900 39 R CB 1.534 31.824 30.300 -0.017 0.000 1.151 39 R HN 0.946 nan 8.270 nan 0.000 0.507 40 Q N 0.913 120.749 119.800 0.059 0.000 2.458 40 Q HA 0.528 4.868 4.340 0.000 0.000 0.282 40 Q C 0.102 176.161 176.000 0.099 0.000 1.106 40 Q CA -1.064 54.803 55.803 0.106 0.000 0.814 40 Q CB 1.973 30.821 28.738 0.184 0.000 1.425 40 Q HN -0.008 nan 8.270 nan 0.000 0.437 41 R N 0.847 121.396 120.500 0.082 0.000 2.048 41 R HA 0.193 4.533 4.340 0.000 0.000 0.224 41 R C 1.084 177.400 176.300 0.028 0.000 1.163 41 R CA 1.564 57.662 56.100 -0.003 0.000 0.956 41 R CB -0.717 29.579 30.300 -0.007 0.000 0.849 41 R HN 0.847 nan 8.270 nan 0.000 0.435 42 G N -1.316 107.597 108.800 0.189 0.000 2.695 42 G HA2 0.021 3.981 3.960 0.000 0.000 0.213 42 G HA3 0.021 3.981 3.960 0.000 0.000 0.213 42 G C -0.458 174.766 174.900 0.539 0.000 1.406 42 G CA -0.040 45.310 45.100 0.417 0.000 1.049 42 G HN 0.214 nan 8.290 nan 0.000 0.573 43 T N -0.070 114.630 114.554 0.244 0.000 3.389 43 T HA 0.230 4.580 4.350 0.000 0.000 0.238 43 T C 1.580 176.290 174.700 0.016 0.000 1.178 43 T CA -0.234 61.877 62.100 0.019 0.000 1.117 43 T CB -0.615 68.139 68.868 -0.191 0.000 1.177 43 T HN 0.393 nan 8.240 nan 0.000 0.653 44 R N 0.718 121.290 120.500 0.119 0.000 2.293 44 R HA 0.103 4.443 4.340 0.000 0.000 0.219 44 R C -0.557 175.662 176.300 -0.134 0.000 1.091 44 R CA 0.843 56.972 56.100 0.049 0.000 1.004 44 R CB 0.126 30.549 30.300 0.205 0.000 0.865 44 R HN 0.390 nan 8.270 nan 0.000 0.469 45 F N -0.365 119.520 119.950 -0.109 0.000 2.588 45 F HA 0.347 4.874 4.527 0.000 0.000 0.314 45 F C -0.503 175.110 175.800 -0.312 0.000 1.134 45 F CA -1.062 56.816 58.000 -0.202 0.000 0.961 45 F CB 1.696 40.605 39.000 -0.151 0.000 1.239 45 F HN -0.403 nan 8.300 nan 0.000 0.448 46 K N 3.891 124.061 120.400 -0.383 0.000 2.138 46 K HA 0.426 4.746 4.320 0.000 0.000 0.263 46 K C -2.664 173.695 176.600 -0.401 0.000 0.965 46 K CA -1.971 54.016 56.287 -0.500 0.000 0.868 46 K CB 1.329 33.307 32.500 -0.870 0.000 1.083 46 K HN 0.196 nan 8.250 nan 0.000 0.443 47 P HA -0.094 nan 4.420 nan 0.000 0.257 47 P C -0.033 177.250 177.300 -0.029 0.000 1.189 47 P CA 0.344 63.348 63.100 -0.160 0.000 0.780 47 P CB 0.474 32.081 31.700 -0.155 0.000 0.772 48 G N 4.523 113.253 108.800 -0.117 0.000 2.580 48 G HA2 0.131 4.091 3.960 0.000 0.000 0.225 48 G HA3 0.131 4.091 3.960 0.000 0.000 0.225 48 G C -0.397 174.610 174.900 0.179 0.000 1.521 48 G CA -0.574 44.478 45.100 -0.080 0.000 1.068 48 G HN 0.374 nan 8.290 nan 0.000 0.564 49 K N 0.860 121.560 120.400 0.500 0.000 2.276 49 K HA 0.232 4.552 4.320 0.000 0.000 0.285 49 K C -0.149 176.503 176.600 0.087 0.000 1.062 49 K CA -0.148 56.258 56.287 0.197 0.000 0.918 49 K CB 0.617 33.180 32.500 0.105 0.000 1.055 49 K HN 0.438 nan 8.250 nan 0.000 0.477 50 N N 0.190 118.902 118.700 0.020 0.000 2.901 50 N HA -0.150 4.590 4.740 0.000 0.000 0.248 50 N C -1.321 174.143 175.510 -0.077 0.000 1.044 50 N CA 0.574 53.616 53.050 -0.014 0.000 0.847 50 N CB -0.979 37.513 38.487 0.008 0.000 1.127 50 N HN 0.191 nan 8.380 nan 0.000 0.562 51 V N -0.043 119.799 119.914 -0.120 0.000 2.495 51 V HA 0.867 4.987 4.120 0.000 0.000 0.298 51 V C 0.842 176.731 176.094 -0.342 0.000 1.031 51 V CA -0.227 61.920 62.300 -0.255 0.000 0.871 51 V CB 1.934 33.627 31.823 -0.216 0.000 0.988 51 V HN 0.244 nan 8.190 nan 0.000 0.432 52 G N 4.390 112.789 108.800 -0.670 0.000 2.519 52 G HA2 0.785 4.745 3.960 0.000 0.000 0.307 52 G HA3 0.785 4.745 3.960 0.000 0.000 0.307 52 G C -0.943 173.495 174.900 -0.770 0.000 1.266 52 G CA -0.857 43.872 45.100 -0.618 0.000 0.970 52 G HN 0.794 nan 8.290 nan 0.000 0.481 53 M N 1.515 120.961 119.600 -0.257 0.000 2.259 53 M HA 0.719 5.199 4.480 0.000 0.000 0.304 53 M C 0.149 176.549 176.300 0.167 0.000 1.019 53 M CA -0.785 54.502 55.300 -0.021 0.000 0.922 53 M CB 2.136 34.698 32.600 -0.063 0.000 1.600 53 M HN 0.612 nan 8.290 nan 0.000 0.433 54 G N 2.455 111.452 108.800 0.328 0.000 2.599 54 G HA2 0.328 4.288 3.960 0.000 0.000 0.264 54 G HA3 0.328 4.288 3.960 0.000 0.000 0.264 54 G C 0.675 175.698 174.900 0.206 0.000 1.200 54 G CA -0.752 44.492 45.100 0.239 0.000 0.896 54 G HN 1.074 nan 8.290 nan 0.000 0.536 55 R N -0.105 120.492 120.500 0.162 0.000 2.246 55 R HA -0.273 4.067 4.340 0.000 0.000 0.266 55 R C 1.247 177.686 176.300 0.231 0.000 1.163 55 R CA 2.265 58.469 56.100 0.173 0.000 0.992 55 R CB -0.628 29.730 30.300 0.098 0.000 0.895 55 R HN 0.558 nan 8.270 nan 0.000 0.465 56 D N -0.384 120.120 120.400 0.173 0.000 2.340 56 D HA -0.074 4.566 4.640 0.000 0.000 0.220 56 D C -0.023 176.385 176.300 0.180 0.000 1.039 56 D CA -0.179 53.858 54.000 0.061 0.000 0.866 56 D CB -0.285 40.520 40.800 0.009 0.000 0.913 56 D HN 0.535 nan 8.370 nan 0.000 0.523 57 F N -0.865 119.104 119.950 0.032 0.000 2.858 57 F HA -0.195 4.332 4.527 0.000 0.000 0.362 57 F C -0.544 175.275 175.800 0.032 0.000 0.996 57 F CA -0.092 57.924 58.000 0.026 0.000 1.299 57 F CB -2.131 36.880 39.000 0.018 0.000 1.536 57 F HN -0.106 nan 8.300 nan 0.000 0.684 58 T N 2.747 117.440 114.554 0.232 0.000 2.779 58 T HA 0.619 4.969 4.350 0.000 0.000 0.280 58 T C 0.133 174.938 174.700 0.176 0.000 0.987 58 T CA -0.544 61.662 62.100 0.176 0.000 0.966 58 T CB 1.861 70.828 68.868 0.166 0.000 0.933 58 T HN 0.161 nan 8.240 nan 0.000 0.442 59 L N 5.240 126.500 121.223 0.061 0.000 2.292 59 L HA 0.672 5.012 4.340 0.000 0.000 0.284 59 L C -0.554 176.341 176.870 0.041 0.000 1.065 59 L CA -0.736 54.066 54.840 -0.063 0.000 0.806 59 L CB 0.257 42.226 42.059 -0.149 0.000 1.175 59 L HN 0.678 nan 8.230 nan 0.000 0.431 60 F N 1.039 120.956 119.950 -0.055 0.000 2.619 60 F HA 0.828 5.355 4.527 0.000 0.000 0.308 60 F C -0.101 175.677 175.800 -0.036 0.000 1.097 60 F CA -1.252 56.721 58.000 -0.046 0.000 0.953 60 F CB 0.836 39.817 39.000 -0.031 0.000 1.287 60 F HN 0.468 nan 8.300 nan 0.000 0.446 61 A N 2.511 125.416 122.820 0.142 0.000 2.448 61 A HA 0.473 4.793 4.320 0.000 0.000 0.239 61 A C 0.334 178.011 177.584 0.154 0.000 1.080 61 A CA -0.194 51.882 52.037 0.065 0.000 0.779 61 A CB 0.235 19.279 19.000 0.073 0.000 1.026 61 A HN 1.026 nan 8.150 nan 0.000 0.499 62 L N 0.654 121.911 121.223 0.058 0.000 2.526 62 L HA 0.172 4.512 4.340 0.000 0.000 0.210 62 L C 0.463 177.379 176.870 0.078 0.000 1.048 62 L CA 0.533 55.430 54.840 0.094 0.000 0.852 62 L CB 0.075 42.147 42.059 0.022 0.000 1.128 62 L HN 0.704 nan 8.230 nan 0.000 0.482 63 V N -4.043 115.900 119.914 0.049 0.000 3.158 63 V HA 0.506 4.626 4.120 0.000 0.000 0.315 63 V C -0.631 175.487 176.094 0.039 0.000 1.148 63 V CA -1.025 61.300 62.300 0.040 0.000 1.042 63 V CB 1.832 33.672 31.823 0.028 0.000 1.101 63 V HN -0.033 nan 8.190 nan 0.000 0.448 64 D N -0.089 120.331 120.400 0.034 0.000 2.325 64 D HA 0.609 5.249 4.640 0.000 0.000 0.262 64 D C 0.747 177.066 176.300 0.031 0.000 1.263 64 D CA 1.636 55.656 54.000 0.032 0.000 1.020 64 D CB 0.101 40.917 40.800 0.027 0.000 1.117 64 D HN 1.439 nan 8.370 nan 0.000 0.545 65 G N -2.063 106.755 108.800 0.031 0.000 2.418 65 G HA2 0.051 4.011 3.960 0.000 0.000 0.206 65 G HA3 0.051 4.011 3.960 0.000 0.000 0.206 65 G C -0.763 174.161 174.900 0.041 0.000 1.202 65 G CA -0.314 44.806 45.100 0.034 0.000 1.061 65 G HN 1.122 nan 8.290 nan 0.000 0.563 66 V N -2.297 117.646 119.914 0.049 0.000 3.074 66 V HA 0.910 5.030 4.120 0.000 0.000 0.314 66 V C 0.289 176.431 176.094 0.080 0.000 1.117 66 V CA -0.640 61.698 62.300 0.064 0.000 1.014 66 V CB 1.705 33.568 31.823 0.067 0.000 1.057 66 V HN 1.466 nan 8.190 nan 0.000 0.438 67 V N 2.995 122.971 119.914 0.105 0.000 2.439 67 V HA 0.613 4.733 4.120 0.000 0.000 0.282 67 V C -0.025 176.194 176.094 0.207 0.000 1.039 67 V CA -0.105 62.276 62.300 0.135 0.000 0.913 67 V CB 0.987 32.910 31.823 0.166 0.000 0.983 67 V HN 1.167 nan 8.190 nan 0.000 0.460 68 E N 3.788 124.115 120.200 0.211 0.000 2.292 68 E HA 0.553 4.903 4.350 0.000 0.000 0.272 68 E C -1.929 174.852 176.600 0.302 0.000 0.881 68 E CA -0.752 55.824 56.400 0.294 0.000 0.754 68 E CB 1.884 31.721 29.700 0.228 0.000 1.201 68 E HN 0.328 nan 8.360 nan 0.000 0.425 69 F N 1.603 121.648 119.950 0.158 0.000 2.408 69 F HA 0.315 4.842 4.527 0.000 0.000 0.344 69 F C 0.309 176.218 175.800 0.182 0.000 1.112 69 F CA -0.416 57.684 58.000 0.165 0.000 1.096 69 F CB 1.977 41.082 39.000 0.176 0.000 1.129 69 F HN 0.503 nan 8.300 nan 0.000 0.486 70 Q N 2.964 122.940 119.800 0.294 0.000 2.309 70 Q HA 0.190 4.530 4.340 0.000 0.000 0.270 70 Q C -1.593 174.555 176.000 0.247 0.000 1.023 70 Q CA -0.725 55.247 55.803 0.281 0.000 0.758 70 Q CB 1.394 30.359 28.738 0.378 0.000 1.247 70 Q HN 0.546 nan 8.270 nan 0.000 0.455 71 D N 3.999 124.512 120.400 0.187 0.000 2.468 71 D HA 0.084 4.724 4.640 0.000 0.000 0.218 71 D C -0.292 176.080 176.300 0.120 0.000 1.155 71 D CA -0.224 53.858 54.000 0.136 0.000 0.924 71 D CB 0.534 41.390 40.800 0.092 0.000 1.029 71 D HN 0.416 nan 8.370 nan 0.000 0.515 72 R N 3.054 123.654 120.500 0.168 0.000 4.860 72 R HA 0.217 4.557 4.340 0.000 0.000 0.191 72 R C 1.418 177.766 176.300 0.081 0.000 1.936 72 R CA 0.270 56.439 56.100 0.114 0.000 1.609 72 R CB -0.643 29.730 30.300 0.122 0.000 1.392 72 R HN 0.704 nan 8.270 nan 0.000 0.844 73 G N 2.589 111.422 108.800 0.054 0.000 2.702 73 G HA2 -0.514 3.446 3.960 0.000 0.000 0.342 73 G HA3 -0.514 3.446 3.960 0.000 0.000 0.342 73 G C 1.074 175.992 174.900 0.030 0.000 1.258 73 G CA 1.267 46.387 45.100 0.033 0.000 0.990 73 G HN 0.558 nan 8.290 nan 0.000 0.548 74 R N 0.376 120.891 120.500 0.027 0.000 2.093 74 R HA 0.361 4.701 4.340 0.000 0.000 0.224 74 R C 2.598 178.922 176.300 0.040 0.000 1.101 74 R CA 1.350 57.463 56.100 0.022 0.000 0.979 74 R CB -0.870 29.439 30.300 0.015 0.000 0.877 74 R HN 0.469 nan 8.270 nan 0.000 0.441 75 L N 1.078 122.340 121.223 0.065 0.000 2.651 75 L HA -0.007 4.333 4.340 0.000 0.000 0.236 75 L C 0.909 177.907 176.870 0.212 0.000 1.173 75 L CA 0.820 55.732 54.840 0.120 0.000 0.843 75 L CB -1.384 40.735 42.059 0.100 0.000 0.964 75 L HN 0.681 nan 8.230 nan 0.000 0.454 76 G N 0.609 109.478 108.800 0.115 0.000 2.484 76 G HA2 -0.219 3.741 3.960 0.000 0.000 0.225 76 G HA3 -0.219 3.741 3.960 0.000 0.000 0.225 76 G C -0.380 174.550 174.900 0.049 0.000 1.250 76 G CA -0.544 44.568 45.100 0.021 0.000 0.926 76 G HN 0.325 nan 8.290 nan 0.000 0.581 77 R N -0.827 119.565 120.500 -0.180 0.000 2.628 77 R HA 0.653 4.993 4.340 0.000 0.000 0.288 77 R C -1.583 174.487 176.300 -0.382 0.000 0.980 77 R CA -0.695 55.329 56.100 -0.125 0.000 0.891 77 R CB 1.866 31.997 30.300 -0.283 0.000 1.188 77 R HN 0.484 nan 8.270 nan 0.000 0.450 78 Y N 0.060 120.287 120.300 -0.121 0.000 2.536 78 Y HA 0.538 5.088 4.550 0.000 0.000 0.347 78 Y C -0.251 175.368 175.900 -0.468 0.000 1.000 78 Y CA -1.107 56.823 58.100 -0.284 0.000 1.051 78 Y CB 2.138 40.391 38.460 -0.346 0.000 1.259 78 Y HN 0.177 nan 8.280 nan 0.000 0.468 79 V N 3.670 123.287 119.914 -0.496 0.000 2.483 79 V HA 0.387 4.507 4.120 0.000 0.000 0.297 79 V C -0.511 175.270 176.094 -0.523 0.000 1.027 79 V CA -0.727 61.202 62.300 -0.618 0.000 0.855 79 V CB 1.004 32.403 31.823 -0.706 0.000 0.995 79 V HN 0.784 nan 8.190 nan 0.000 0.424 80 H N 3.199 122.217 119.070 -0.086 0.000 2.630 80 H HA 0.673 5.229 4.556 0.000 0.000 0.343 80 H C -0.880 174.428 175.328 -0.034 0.000 1.232 80 H CA -0.692 55.333 56.048 -0.038 0.000 1.294 80 H CB 2.392 32.153 29.762 -0.002 0.000 1.746 80 H HN 0.357 nan 8.280 nan 0.000 0.593 81 V N 1.740 121.726 119.914 0.121 0.000 2.315 81 V HA 0.135 4.255 4.120 0.000 0.000 0.265 81 V C 0.406 176.537 176.094 0.062 0.000 1.019 81 V CA -0.850 61.489 62.300 0.066 0.000 0.824 81 V CB 0.478 32.317 31.823 0.027 0.000 1.072 81 V HN 0.570 nan 8.190 nan 0.000 0.448 82 R N 6.431 126.972 120.500 0.069 0.000 2.501 82 R HA 0.096 4.436 4.340 0.000 0.000 0.319 82 R C -2.001 174.319 176.300 0.033 0.000 0.913 82 R CA -0.239 55.886 56.100 0.042 0.000 1.104 82 R CB 0.393 30.720 30.300 0.045 0.000 0.901 82 R HN 0.427 nan 8.270 nan 0.000 0.407 83 P HA 0.000 nan 4.420 nan 0.000 0.000 83 P CA 0.000 63.112 63.100 0.020 0.000 0.000 83 P CB 0.000 31.708 31.700 0.014 0.000 0.000