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 3lfk_1_D DATA FIRST_RESID 4 DATA SEQUENCE MAESKVLVKG TPFNKPVIKG KLENNYDMSQ DEVSLLLFLK THGGKIPLYR DATA SEQUENCE IKNETGLKDP ESVLKNLMDY GFALEDKERL GEKIVLTSEG EFVAQAIRVR DATA SEQUENCE DEELRLKEMK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.284 176.300 -0.027 0.000 1.140 4 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 4 M CB 0.000 32.581 32.600 -0.033 0.000 1.302 5 A N 3.682 126.475 122.820 -0.044 0.000 2.429 5 A HA 0.423 4.744 4.320 0.000 0.000 0.242 5 A C -0.194 177.411 177.584 0.034 0.000 1.088 5 A CA 0.151 52.194 52.037 0.010 0.000 0.784 5 A CB 0.341 19.337 19.000 -0.006 0.000 1.038 5 A HN 0.840 nan 8.150 nan 0.000 0.501 6 E N 0.238 120.488 120.200 0.084 0.000 2.283 6 E HA 0.325 4.675 4.350 0.000 0.000 0.271 6 E C -0.073 176.567 176.600 0.067 0.000 1.031 6 E CA -0.329 56.103 56.400 0.053 0.000 0.868 6 E CB 1.244 30.964 29.700 0.032 0.000 1.094 6 E HN 0.613 nan 8.360 nan 0.000 0.401 7 S N 1.112 116.819 115.700 0.012 0.000 2.560 7 S HA -0.019 4.451 4.470 0.000 0.000 0.284 7 S C 0.568 175.132 174.600 -0.060 0.000 1.327 7 S CA 0.175 58.359 58.200 -0.028 0.000 1.055 7 S CB 0.350 63.533 63.200 -0.028 0.000 0.868 7 S HN 0.407 nan 8.310 nan 0.000 0.506 8 K N 2.738 123.046 120.400 -0.154 0.000 2.372 8 K HA 0.189 4.509 4.320 0.000 0.000 0.200 8 K C -0.619 175.965 176.600 -0.027 0.000 1.022 8 K CA -0.014 56.191 56.287 -0.136 0.000 1.125 8 K CB 0.629 32.964 32.500 -0.275 0.000 0.855 8 K HN 0.395 nan 8.250 nan 0.000 0.524 9 V N 2.921 122.825 119.914 -0.017 0.000 2.320 9 V HA 0.101 4.221 4.120 0.000 0.000 0.265 9 V C 1.221 177.316 176.094 0.002 0.000 1.048 9 V CA -0.050 62.264 62.300 0.023 0.000 0.865 9 V CB 0.634 32.479 31.823 0.038 0.000 1.043 9 V HN 0.261 nan 8.190 nan 0.000 0.474 10 L N 4.366 125.589 121.223 0.000 0.000 2.095 10 L HA 0.137 4.477 4.340 0.000 0.000 0.204 10 L C 0.345 177.209 176.870 -0.010 0.000 1.080 10 L CA 1.078 55.916 54.840 -0.003 0.000 0.759 10 L CB 0.100 42.160 42.059 0.002 0.000 0.914 10 L HN 0.421 nan 8.230 nan 0.000 0.439 11 V N 0.282 120.183 119.914 -0.021 0.000 2.623 11 V HA 0.172 4.292 4.120 0.000 0.000 0.304 11 V C -0.282 175.787 176.094 -0.041 0.000 1.054 11 V CA -1.276 61.008 62.300 -0.027 0.000 0.882 11 V CB 1.894 33.698 31.823 -0.031 0.000 1.002 11 V HN 0.225 nan 8.190 nan 0.000 0.424 12 K N 2.719 123.103 120.400 -0.028 0.000 2.336 12 K HA 0.471 4.791 4.320 0.000 0.000 0.262 12 K C 0.395 176.959 176.600 -0.061 0.000 0.992 12 K CA 0.064 56.333 56.287 -0.030 0.000 0.927 12 K CB 0.525 33.019 32.500 -0.009 0.000 0.956 12 K HN 0.791 nan 8.250 nan 0.000 0.495 13 G N 0.356 109.114 108.800 -0.070 0.000 2.451 13 G HA2 0.487 4.447 3.960 0.000 0.000 0.303 13 G HA3 0.487 4.447 3.960 0.000 0.000 0.303 13 G C -0.632 174.246 174.900 -0.035 0.000 1.166 13 G CA -0.412 44.629 45.100 -0.099 0.000 0.884 13 G HN 0.841 nan 8.290 nan 0.000 0.514 14 T N -1.384 113.158 114.554 -0.021 0.000 2.778 14 T HA 0.566 4.916 4.350 0.000 0.000 0.293 14 T C -2.136 172.589 174.700 0.042 0.000 1.144 14 T CA -1.185 60.928 62.100 0.022 0.000 1.010 14 T CB 1.675 70.570 68.868 0.045 0.000 1.325 14 T HN 0.144 nan 8.240 nan 0.000 0.515 15 P HA 0.078 nan 4.420 nan 0.000 0.218 15 P C 0.745 178.127 177.300 0.137 0.000 1.148 15 P CA 0.715 63.868 63.100 0.088 0.000 0.822 15 P CB -0.018 31.737 31.700 0.091 0.000 0.784 16 F N -1.572 118.373 119.950 -0.007 0.000 2.714 16 F HA 0.229 4.756 4.527 0.000 0.000 0.294 16 F C 0.416 176.207 175.800 -0.015 0.000 1.120 16 F CA 0.045 58.041 58.000 -0.006 0.000 1.398 16 F CB 0.344 39.340 39.000 -0.007 0.000 1.120 16 F HN -0.236 nan 8.300 nan 0.000 0.589 17 N N 1.262 119.963 118.700 0.002 0.000 2.284 17 N HA 0.200 4.940 4.740 0.000 0.000 0.300 17 N C -1.001 174.419 175.510 -0.149 0.000 1.047 17 N CA -0.486 52.510 53.050 -0.091 0.000 0.821 17 N CB 1.817 40.300 38.487 -0.005 0.000 1.337 17 N HN 0.029 nan 8.380 nan 0.000 0.482 18 K N 2.055 122.326 120.400 -0.215 0.000 2.326 18 K HA 0.235 4.555 4.320 0.000 0.000 0.275 18 K C -1.930 174.411 176.600 -0.432 0.000 1.018 18 K CA -1.025 55.021 56.287 -0.402 0.000 0.962 18 K CB 0.424 32.703 32.500 -0.368 0.000 0.953 18 K HN 0.366 nan 8.250 nan 0.000 0.475 19 P HA 0.069 nan 4.420 nan 0.000 0.274 19 P C -0.704 176.398 177.300 -0.329 0.000 1.246 19 P CA -0.411 62.454 63.100 -0.391 0.000 0.795 19 P CB 0.724 32.201 31.700 -0.371 0.000 1.006 20 V N 2.803 122.620 119.914 -0.161 0.000 2.347 20 V HA 0.251 4.371 4.120 0.000 0.000 0.280 20 V C 0.454 176.524 176.094 -0.041 0.000 1.021 20 V CA -0.546 61.705 62.300 -0.082 0.000 0.847 20 V CB 0.890 32.688 31.823 -0.041 0.000 0.990 20 V HN 0.356 nan 8.190 nan 0.000 0.444 21 I N 4.125 124.696 120.570 0.003 0.000 2.460 21 I HA 0.424 4.595 4.170 0.000 0.000 0.298 21 I C 0.230 176.411 176.117 0.106 0.000 0.989 21 I CA -0.910 60.411 61.300 0.035 0.000 1.173 21 I CB 1.715 39.669 38.000 -0.076 0.000 1.338 21 I HN 0.593 nan 8.210 nan 0.000 0.456 22 K N 3.737 124.186 120.400 0.082 0.000 2.379 22 K HA 0.475 4.795 4.320 0.000 0.000 0.284 22 K C 0.261 176.952 176.600 0.153 0.000 1.044 22 K CA 0.426 56.761 56.287 0.080 0.000 0.974 22 K CB 0.460 32.974 32.500 0.022 0.000 0.962 22 K HN 0.939 nan 8.250 nan 0.000 0.474 23 G N 2.694 111.578 108.800 0.140 0.000 2.592 23 G HA2 -0.160 3.800 3.960 0.000 0.000 0.684 23 G HA3 -0.160 3.800 3.960 0.000 0.000 0.684 23 G C -1.467 173.532 174.900 0.165 0.000 1.291 23 G CA -0.874 44.312 45.100 0.144 0.000 0.891 23 G HN 0.561 nan 8.290 nan 0.000 0.544 24 K N -0.328 120.064 120.400 -0.013 0.000 2.259 24 K HA 0.583 4.903 4.320 0.000 0.000 0.249 24 K C 1.127 177.382 176.600 -0.575 0.000 0.942 24 K CA -0.940 55.252 56.287 -0.158 0.000 0.816 24 K CB 2.305 34.746 32.500 -0.098 0.000 1.155 24 K HN 0.424 nan 8.250 nan 0.000 0.428 25 L N 2.911 123.737 121.223 -0.662 0.000 2.042 25 L HA -0.195 4.145 4.340 0.000 0.000 0.210 25 L C 1.907 178.512 176.870 -0.443 0.000 1.076 25 L CA 1.972 56.324 54.840 -0.813 0.000 0.749 25 L CB -0.584 41.277 42.059 -0.330 0.000 0.893 25 L HN 0.825 nan 8.230 nan 0.000 0.432 26 E N -1.362 118.681 120.200 -0.261 0.000 2.463 26 E HA -0.206 4.144 4.350 0.000 0.000 0.201 26 E C 0.606 177.120 176.600 -0.144 0.000 1.045 26 E CA 1.443 57.747 56.400 -0.160 0.000 0.872 26 E CB -0.623 29.015 29.700 -0.103 0.000 0.797 26 E HN 0.762 nan 8.360 nan 0.000 0.538 27 N N 0.479 119.065 118.700 -0.189 0.000 2.241 27 N HA 0.095 4.836 4.740 0.000 0.000 0.238 27 N C -0.714 174.722 175.510 -0.123 0.000 1.244 27 N CA -0.328 52.650 53.050 -0.121 0.000 0.880 27 N CB 0.624 39.059 38.487 -0.086 0.000 1.179 27 N HN -0.036 nan 8.380 nan 0.000 0.513 28 N N 1.117 119.694 118.700 -0.205 0.000 2.721 28 N HA -0.235 4.505 4.740 0.000 0.000 0.249 28 N C -0.962 174.579 175.510 0.051 0.000 1.072 28 N CA 0.947 53.936 53.050 -0.101 0.000 0.710 28 N CB -1.553 36.946 38.487 0.020 0.000 0.993 28 N HN 0.464 nan 8.380 nan 0.000 0.547 29 Y N -1.700 118.607 120.300 0.012 0.000 3.491 29 Y HA -0.334 4.216 4.550 0.000 0.000 0.215 29 Y C 0.602 176.478 175.900 -0.040 0.000 1.219 29 Y CA 0.815 58.921 58.100 0.010 0.000 1.485 29 Y CB -2.104 36.395 38.460 0.065 0.000 1.450 29 Y HN 0.348 nan 8.280 nan 0.000 0.603 30 D N -3.218 117.211 120.400 0.048 0.000 3.076 30 D HA -0.240 4.400 4.640 0.000 0.000 0.218 30 D C 0.304 176.618 176.300 0.022 0.000 1.156 30 D CA 1.353 55.362 54.000 0.016 0.000 0.921 30 D CB -1.161 39.635 40.800 -0.007 0.000 1.113 30 D HN 0.534 nan 8.370 nan 0.000 0.418 31 M N 0.492 120.131 119.600 0.066 0.000 2.255 31 M HA 0.180 4.660 4.480 0.000 0.000 0.336 31 M C 1.304 177.675 176.300 0.119 0.000 1.135 31 M CA -0.149 55.224 55.300 0.122 0.000 1.145 31 M CB 1.375 34.097 32.600 0.202 0.000 1.473 31 M HN 0.057 nan 8.290 nan 0.000 0.462 32 S N 1.169 116.955 115.700 0.144 0.000 2.634 32 S HA 0.146 4.616 4.470 0.000 0.000 0.261 32 S C 0.600 175.255 174.600 0.091 0.000 1.271 32 S CA -0.507 57.754 58.200 0.101 0.000 0.985 32 S CB 0.983 64.241 63.200 0.097 0.000 0.968 32 S HN 0.789 nan 8.310 nan 0.000 0.568 33 Q N 0.056 119.894 119.800 0.064 0.000 2.083 33 Q HA -0.097 4.244 4.340 0.000 0.000 0.198 33 Q C 1.343 177.377 176.000 0.057 0.000 0.969 33 Q CA 1.456 57.291 55.803 0.054 0.000 0.838 33 Q CB -0.226 28.534 28.738 0.036 0.000 0.900 33 Q HN 0.709 nan 8.270 nan 0.000 0.436 34 D N 0.844 121.274 120.400 0.051 0.000 2.144 34 D HA -0.148 4.492 4.640 0.000 0.000 0.199 34 D C 1.552 177.890 176.300 0.064 0.000 0.984 34 D CA 1.038 55.063 54.000 0.041 0.000 0.834 34 D CB 0.047 40.862 40.800 0.025 0.000 0.955 34 D HN 0.329 nan 8.370 nan 0.000 0.465 35 E N 0.259 120.518 120.200 0.099 0.000 2.077 35 E HA -0.115 4.236 4.350 0.000 0.000 0.193 35 E C 2.311 179.007 176.600 0.160 0.000 0.989 35 E CA 0.568 57.059 56.400 0.153 0.000 0.800 35 E CB 0.138 29.983 29.700 0.241 0.000 0.746 35 E HN 0.050 nan 8.360 nan 0.000 0.452 36 V N 0.896 120.891 119.914 0.136 0.000 2.407 36 V HA -0.246 3.874 4.120 0.000 0.000 0.248 36 V C 2.199 178.351 176.094 0.098 0.000 1.055 36 V CA 1.832 64.202 62.300 0.115 0.000 1.049 36 V CB -0.340 31.536 31.823 0.089 0.000 0.662 36 V HN 0.208 nan 8.190 nan 0.000 0.455 37 S N 0.107 115.858 115.700 0.084 0.000 2.368 37 S HA -0.155 4.315 4.470 0.000 0.000 0.224 37 S C 1.878 176.547 174.600 0.116 0.000 1.029 37 S CA 1.577 59.828 58.200 0.084 0.000 0.988 37 S CB -0.396 62.834 63.200 0.051 0.000 0.838 37 S HN 0.448 nan 8.310 nan 0.000 0.462 38 L N 1.594 122.873 121.223 0.093 0.000 2.083 38 L HA 0.040 4.380 4.340 0.000 0.000 0.209 38 L C 2.033 179.018 176.870 0.192 0.000 1.083 38 L CA 1.293 56.200 54.840 0.112 0.000 0.752 38 L CB -0.718 41.375 42.059 0.057 0.000 0.899 38 L HN 0.238 nan 8.230 nan 0.000 0.433 39 L N -0.735 120.582 121.223 0.157 0.000 2.012 39 L HA -0.217 4.123 4.340 0.000 0.000 0.210 39 L C 2.297 179.237 176.870 0.117 0.000 1.073 39 L CA 1.936 56.859 54.840 0.139 0.000 0.748 39 L CB -0.590 41.539 42.059 0.117 0.000 0.891 39 L HN 0.290 nan 8.230 nan 0.000 0.431 40 L N -1.946 119.345 121.223 0.114 0.000 2.141 40 L HA -0.200 4.140 4.340 0.000 0.000 0.209 40 L C 2.441 179.384 176.870 0.122 0.000 1.094 40 L CA 1.131 56.021 54.840 0.084 0.000 0.763 40 L CB -0.671 41.429 42.059 0.067 0.000 0.908 40 L HN 0.304 nan 8.230 nan 0.000 0.437 41 F N 0.992 120.970 119.950 0.046 0.000 2.134 41 F HA -0.197 4.331 4.527 0.001 0.000 0.299 41 F C 2.172 178.055 175.800 0.139 0.000 1.097 41 F CA 1.485 59.540 58.000 0.092 0.000 1.264 41 F CB -0.074 38.987 39.000 0.102 0.000 1.001 41 F HN -0.126 nan 8.300 nan 0.000 0.479 42 L N 0.013 121.385 121.223 0.249 0.000 2.141 42 L HA -0.177 4.163 4.340 0.000 0.000 0.209 42 L C 2.381 179.266 176.870 0.026 0.000 1.094 42 L CA 1.369 56.288 54.840 0.133 0.000 0.763 42 L CB -0.673 41.481 42.059 0.159 0.000 0.908 42 L HN 0.083 nan 8.230 nan 0.000 0.437 43 K N 0.153 120.560 120.400 0.012 0.000 2.025 43 K HA -0.117 4.203 4.320 0.000 0.000 0.207 43 K C 2.004 178.550 176.600 -0.089 0.000 1.049 43 K CA 1.774 58.042 56.287 -0.031 0.000 0.933 43 K CB -0.390 32.093 32.500 -0.029 0.000 0.714 43 K HN 0.053 nan 8.250 nan 0.000 0.438 44 T N 0.421 114.884 114.554 -0.153 0.000 2.759 44 T HA -0.110 4.240 4.350 0.000 0.000 0.269 44 T C 0.787 175.246 174.700 -0.402 0.000 1.042 44 T CA 1.223 63.153 62.100 -0.285 0.000 1.140 44 T CB -0.326 68.321 68.868 -0.368 0.000 0.864 44 T HN 0.321 nan 8.240 nan 0.000 0.455 45 H N 0.496 119.409 119.070 -0.263 0.000 2.708 45 H HA 0.300 4.856 4.556 0.000 0.000 0.309 45 H C 1.746 176.993 175.328 -0.136 0.000 1.084 45 H CA 0.071 55.980 56.048 -0.232 0.000 1.165 45 H CB -0.670 28.891 29.762 -0.336 0.000 1.388 45 H HN 0.446 nan 8.280 nan 0.000 0.553 46 G N 1.142 109.910 108.800 -0.054 0.000 2.475 46 G HA2 -0.312 3.648 3.960 0.000 0.000 0.321 46 G HA3 -0.312 3.648 3.960 0.000 0.000 0.321 46 G C 1.287 176.182 174.900 -0.007 0.000 0.922 46 G CA 1.044 46.126 45.100 -0.031 0.000 0.843 46 G HN 0.817 nan 8.290 nan 0.000 0.511 47 G N -1.491 107.311 108.800 0.004 0.000 2.168 47 G HA2 -0.163 3.797 3.960 0.000 0.000 0.197 47 G HA3 -0.163 3.797 3.960 0.000 0.000 0.197 47 G C 0.188 175.088 174.900 -0.000 0.000 0.997 47 G CA 0.740 45.844 45.100 0.006 0.000 0.658 47 G HN 1.195 nan 8.290 nan 0.000 0.513 48 K N 0.931 121.330 120.400 -0.001 0.000 2.484 48 K HA 0.625 4.946 4.320 0.000 0.000 0.226 48 K C -0.427 176.130 176.600 -0.073 0.000 1.031 48 K CA -0.820 55.452 56.287 -0.025 0.000 1.026 48 K CB 0.032 32.527 32.500 -0.008 0.000 1.412 48 K HN 0.043 nan 8.250 nan 0.000 0.492 49 I N 6.239 126.759 120.570 -0.085 0.000 2.796 49 I HA 0.219 4.389 4.170 0.000 0.000 0.279 49 I C -2.425 173.588 176.117 -0.174 0.000 1.289 49 I CA -2.353 58.872 61.300 -0.125 0.000 1.021 49 I CB 1.056 39.041 38.000 -0.025 0.000 1.414 49 I HN 0.413 nan 8.210 nan 0.000 0.562 50 P HA -0.013 nan 4.420 nan 0.000 0.267 50 P C 1.178 178.199 177.300 -0.465 0.000 1.200 50 P CA -0.321 62.508 63.100 -0.452 0.000 0.772 50 P CB 1.609 32.814 31.700 -0.825 0.000 0.855 51 L N 4.102 125.158 121.223 -0.278 0.000 2.089 51 L HA -0.240 4.100 4.340 0.000 0.000 0.213 51 L C 2.455 179.243 176.870 -0.136 0.000 1.079 51 L CA 1.998 56.752 54.840 -0.145 0.000 0.758 51 L CB -1.812 40.223 42.059 -0.039 0.000 0.891 51 L HN 0.461 nan 8.230 nan 0.000 0.433 52 Y N -1.948 118.355 120.300 0.005 0.000 2.421 52 Y HA -0.055 4.495 4.550 0.000 0.000 0.292 52 Y C 2.354 178.257 175.900 0.005 0.000 1.136 52 Y CA 0.814 58.914 58.100 0.001 0.000 1.255 52 Y CB -0.969 37.491 38.460 -0.000 0.000 0.991 52 Y HN 0.052 nan 8.280 nan 0.000 0.552 53 R N 0.566 120.934 120.500 -0.219 0.000 2.153 53 R HA 0.063 4.403 4.340 0.000 0.000 0.218 53 R C 1.980 178.299 176.300 0.031 0.000 1.072 53 R CA 1.354 57.437 56.100 -0.028 0.000 0.990 53 R CB -0.234 29.980 30.300 -0.142 0.000 0.889 53 R HN 0.456 nan 8.270 nan 0.000 0.452 54 I N 0.792 121.351 120.570 -0.018 0.000 2.500 54 I HA -0.197 3.973 4.170 0.000 0.000 0.252 54 I C 2.534 178.596 176.117 -0.092 0.000 1.142 54 I CA 0.943 62.204 61.300 -0.066 0.000 1.451 54 I CB -0.132 37.845 38.000 -0.038 0.000 1.093 54 I HN 0.092 nan 8.210 nan 0.000 0.430 55 K N 1.072 121.456 120.400 -0.028 0.000 2.097 55 K HA -0.153 4.168 4.320 0.000 0.000 0.205 55 K C 1.629 178.221 176.600 -0.013 0.000 1.050 55 K CA 1.451 57.731 56.287 -0.012 0.000 0.938 55 K CB 0.127 32.648 32.500 0.034 0.000 0.718 55 K HN 0.276 nan 8.250 nan 0.000 0.442 56 N N 0.654 119.364 118.700 0.016 0.000 2.387 56 N HA -0.044 4.697 4.740 0.000 0.000 0.176 56 N C 0.328 175.844 175.510 0.010 0.000 1.022 56 N CA 0.932 53.998 53.050 0.027 0.000 0.883 56 N CB 0.414 38.949 38.487 0.080 0.000 1.019 56 N HN 0.344 nan 8.380 nan 0.000 0.435 57 E N -0.426 119.775 120.200 0.002 0.000 2.603 57 E HA 0.095 4.445 4.350 0.000 0.000 0.211 57 E C 0.778 177.307 176.600 -0.118 0.000 0.995 57 E CA 0.104 56.528 56.400 0.040 0.000 0.990 57 E CB 0.346 30.179 29.700 0.222 0.000 1.036 57 E HN 0.273 nan 8.360 nan 0.000 0.475 58 T N -2.168 112.141 114.554 -0.409 0.000 3.054 58 T HA 0.126 4.476 4.350 0.000 0.000 0.259 58 T C 1.730 176.278 174.700 -0.253 0.000 1.092 58 T CA 0.525 62.243 62.100 -0.637 0.000 1.121 58 T CB 0.064 68.494 68.868 -0.730 0.000 0.912 58 T HN 0.246 nan 8.240 nan 0.000 0.489 59 G N 1.356 110.070 108.800 -0.142 0.000 2.198 59 G HA2 -0.195 3.766 3.960 0.000 0.000 0.260 59 G HA3 -0.195 3.766 3.960 0.000 0.000 0.260 59 G C -0.153 174.708 174.900 -0.067 0.000 1.025 59 G CA 0.398 45.457 45.100 -0.069 0.000 0.769 59 G HN 0.650 nan 8.290 nan 0.000 0.507 60 L N -0.960 120.209 121.223 -0.090 0.000 2.334 60 L HA 0.467 4.807 4.340 0.000 0.000 0.272 60 L C 1.743 178.585 176.870 -0.047 0.000 1.020 60 L CA -0.602 54.199 54.840 -0.066 0.000 0.812 60 L CB 1.438 43.447 42.059 -0.083 0.000 1.264 60 L HN 0.142 nan 8.230 nan 0.000 0.439 61 K N 0.395 120.776 120.400 -0.031 0.000 2.097 61 K HA -0.143 4.177 4.320 0.000 0.000 0.206 61 K C 0.058 176.644 176.600 -0.024 0.000 1.049 61 K CA 1.617 57.890 56.287 -0.022 0.000 0.933 61 K CB 0.262 32.754 32.500 -0.014 0.000 0.717 61 K HN 0.581 nan 8.250 nan 0.000 0.442 62 D N -0.856 119.527 120.400 -0.028 0.000 2.978 62 D HA 0.197 4.837 4.640 0.000 0.000 0.268 62 D C -2.271 174.007 176.300 -0.037 0.000 1.252 62 D CA -1.743 52.240 54.000 -0.028 0.000 0.771 62 D CB 1.242 42.030 40.800 -0.021 0.000 1.361 62 D HN -0.109 nan 8.370 nan 0.000 0.558 63 P HA -0.175 nan 4.420 nan 0.000 0.216 63 P C 1.282 178.552 177.300 -0.050 0.000 1.154 63 P CA 1.004 64.065 63.100 -0.065 0.000 0.865 63 P CB 0.432 32.078 31.700 -0.090 0.000 0.789 64 E N -0.815 119.360 120.200 -0.040 0.000 2.085 64 E HA -0.195 4.156 4.350 0.000 0.000 0.194 64 E C 2.125 178.702 176.600 -0.040 0.000 0.994 64 E CA 1.368 57.747 56.400 -0.035 0.000 0.801 64 E CB -0.365 29.318 29.700 -0.027 0.000 0.743 64 E HN 0.097 nan 8.360 nan 0.000 0.453 65 S N -0.663 115.014 115.700 -0.038 0.000 2.371 65 S HA -0.098 4.372 4.470 0.000 0.000 0.224 65 S C 1.998 176.565 174.600 -0.055 0.000 1.029 65 S CA 1.042 59.215 58.200 -0.044 0.000 0.978 65 S CB -0.053 63.127 63.200 -0.033 0.000 0.833 65 S HN 0.184 nan 8.310 nan 0.000 0.466 66 V N 2.224 122.113 119.914 -0.041 0.000 2.343 66 V HA -0.113 4.007 4.120 0.000 0.000 0.247 66 V C 2.423 178.490 176.094 -0.046 0.000 1.051 66 V CA 1.733 64.013 62.300 -0.033 0.000 1.036 66 V CB -0.803 31.013 31.823 -0.011 0.000 0.654 66 V HN 0.504 nan 8.190 nan 0.000 0.451 67 L N 0.400 121.599 121.223 -0.041 0.000 2.046 67 L HA -0.125 4.215 4.340 0.000 0.000 0.208 67 L C 2.416 179.243 176.870 -0.070 0.000 1.077 67 L CA 2.025 56.845 54.840 -0.033 0.000 0.747 67 L CB -0.837 41.207 42.059 -0.024 0.000 0.896 67 L HN 0.167 nan 8.230 nan 0.000 0.432 68 K N -0.181 120.167 120.400 -0.086 0.000 2.063 68 K HA -0.222 4.099 4.320 0.000 0.000 0.208 68 K C 1.895 178.371 176.600 -0.206 0.000 1.048 68 K CA 1.807 58.027 56.287 -0.113 0.000 0.928 68 K CB -0.271 32.173 32.500 -0.093 0.000 0.713 68 K HN 0.422 nan 8.250 nan 0.000 0.442 69 N N 1.115 119.650 118.700 -0.275 0.000 2.120 69 N HA -0.106 4.634 4.740 0.000 0.000 0.188 69 N C 1.915 176.920 175.510 -0.842 0.000 1.024 69 N CA 0.961 53.657 53.050 -0.590 0.000 0.852 69 N CB -0.328 37.859 38.487 -0.500 0.000 1.003 69 N HN 0.180 nan 8.380 nan 0.000 0.424 70 L N 0.081 121.087 121.223 -0.362 0.000 2.083 70 L HA -0.120 4.220 4.340 0.000 0.000 0.209 70 L C 2.162 178.970 176.870 -0.103 0.000 1.083 70 L CA 0.994 55.778 54.840 -0.093 0.000 0.752 70 L CB -0.351 41.781 42.059 0.122 0.000 0.899 70 L HN 0.223 nan 8.230 nan 0.000 0.433 71 M N -0.700 118.826 119.600 -0.123 0.000 2.132 71 M HA -0.182 4.298 4.480 0.000 0.000 0.263 71 M C 1.704 177.929 176.300 -0.125 0.000 1.065 71 M CA 1.480 56.734 55.300 -0.077 0.000 1.122 71 M CB -0.427 32.137 32.600 -0.060 0.000 1.365 71 M HN 0.142 nan 8.290 nan 0.000 0.411 72 D N -0.282 119.989 120.400 -0.216 0.000 2.178 72 D HA -0.131 4.509 4.640 0.000 0.000 0.202 72 D C 1.716 177.935 176.300 -0.135 0.000 0.974 72 D CA 1.307 55.198 54.000 -0.182 0.000 0.841 72 D CB -0.233 40.435 40.800 -0.220 0.000 0.953 72 D HN 0.355 nan 8.370 nan 0.000 0.478 73 Y N 0.047 120.174 120.300 -0.289 0.000 2.509 73 Y HA 0.174 4.723 4.550 -0.000 0.000 0.293 73 Y C 2.057 177.584 175.900 -0.621 0.000 1.133 73 Y CA 0.602 58.370 58.100 -0.554 0.000 1.283 73 Y CB -0.387 37.498 38.460 -0.958 0.000 1.001 73 Y HN 0.058 nan 8.280 nan 0.000 0.555 74 G N -1.631 107.045 108.800 -0.206 0.000 2.131 74 G HA2 -0.255 3.705 3.960 0.000 0.000 0.223 74 G HA3 -0.255 3.705 3.960 0.000 0.000 0.223 74 G C 0.467 175.468 174.900 0.168 0.000 0.990 74 G CA 0.152 45.222 45.100 -0.050 0.000 0.671 74 G HN 0.247 nan 8.290 nan 0.000 0.521 75 F N 0.604 120.606 119.950 0.086 0.000 2.731 75 F HA 0.711 5.239 4.527 0.001 0.000 0.298 75 F C 1.326 177.158 175.800 0.054 0.000 1.106 75 F CA -0.305 57.739 58.000 0.073 0.000 1.329 75 F CB 0.393 39.458 39.000 0.108 0.000 1.100 75 F HN 0.647 nan 8.300 nan 0.000 0.592 76 A N 0.101 123.045 122.820 0.206 0.000 2.594 76 A HA 0.755 5.075 4.320 0.000 0.000 0.295 76 A C -1.442 176.182 177.584 0.067 0.000 1.071 76 A CA -0.482 51.628 52.037 0.121 0.000 0.685 76 A CB 1.400 20.467 19.000 0.112 0.000 1.285 76 A HN 0.047 nan 8.150 nan 0.000 0.405 77 L N 0.494 121.746 121.223 0.049 0.000 2.350 77 L HA 0.627 4.967 4.340 0.000 0.000 0.260 77 L C -0.121 176.760 176.870 0.018 0.000 1.015 77 L CA -0.566 54.291 54.840 0.028 0.000 0.821 77 L CB 2.374 44.450 42.059 0.028 0.000 1.370 77 L HN 0.910 nan 8.230 nan 0.000 0.416 78 E N 0.607 120.813 120.200 0.008 0.000 2.202 78 E HA 0.326 4.676 4.350 0.000 0.000 0.272 78 E C -1.727 174.875 176.600 0.004 0.000 0.951 78 E CA -0.540 55.861 56.400 0.003 0.000 0.813 78 E CB 2.054 31.753 29.700 -0.002 0.000 1.151 78 E HN 0.518 nan 8.360 nan 0.000 0.398 79 D N 2.513 122.913 120.400 0.001 0.000 2.402 79 D HA 0.078 4.718 4.640 0.000 0.000 0.252 79 D C -1.244 175.060 176.300 0.005 0.000 1.294 79 D CA -0.551 53.451 54.000 0.004 0.000 0.948 79 D CB 0.714 41.517 40.800 0.004 0.000 1.202 79 D HN 0.177 nan 8.370 nan 0.000 0.561 80 K N 3.990 124.395 120.400 0.007 0.000 2.307 80 K HA 0.070 4.390 4.320 0.000 0.000 0.285 80 K C 0.071 176.679 176.600 0.014 0.000 1.073 80 K CA 0.160 56.453 56.287 0.011 0.000 0.996 80 K CB 0.240 32.746 32.500 0.010 0.000 0.994 80 K HN 0.625 nan 8.250 nan 0.000 0.452 81 E N 3.626 123.837 120.200 0.018 0.000 2.450 81 E HA 0.282 4.632 4.350 0.000 0.000 0.248 81 E C 0.527 177.144 176.600 0.027 0.000 0.930 81 E CA -1.062 55.351 56.400 0.021 0.000 0.854 81 E CB 0.413 30.125 29.700 0.020 0.000 1.355 81 E HN 0.190 nan 8.360 nan 0.000 0.402 82 R N 0.025 120.542 120.500 0.028 0.000 2.196 82 R HA -0.163 4.178 4.340 0.000 0.000 0.234 82 R C 1.923 178.246 176.300 0.037 0.000 1.113 82 R CA 1.805 57.923 56.100 0.030 0.000 0.899 82 R CB -1.372 28.945 30.300 0.029 0.000 0.863 82 R HN 0.592 nan 8.270 nan 0.000 0.430 83 L N 0.051 121.307 121.223 0.055 0.000 2.653 83 L HA 0.251 4.591 4.340 0.000 0.000 0.232 83 L C 0.894 177.822 176.870 0.096 0.000 1.169 83 L CA 0.127 55.007 54.840 0.068 0.000 0.951 83 L CB 0.191 42.296 42.059 0.078 0.000 1.181 83 L HN 0.494 nan 8.230 nan 0.000 0.460 84 G N -0.696 108.150 108.800 0.076 0.000 2.334 84 G HA2 -0.070 3.890 3.960 0.000 0.000 0.315 84 G HA3 -0.070 3.890 3.960 0.000 0.000 0.315 84 G C -1.224 173.707 174.900 0.051 0.000 1.284 84 G CA -0.974 44.171 45.100 0.076 0.000 0.985 84 G HN -0.086 nan 8.290 nan 0.000 0.504 85 E N 0.604 120.827 120.200 0.039 0.000 2.360 85 E HA 0.355 4.706 4.350 0.000 0.000 0.269 85 E C 0.150 176.739 176.600 -0.017 0.000 1.022 85 E CA 0.119 56.526 56.400 0.011 0.000 0.887 85 E CB 1.737 31.442 29.700 0.007 0.000 0.990 85 E HN 0.606 nan 8.360 nan 0.000 0.426 86 K N 2.969 123.357 120.400 -0.021 0.000 2.318 86 K HA 0.418 4.738 4.320 0.000 0.000 0.249 86 K C -0.910 175.674 176.600 -0.026 0.000 0.942 86 K CA -0.694 55.568 56.287 -0.042 0.000 0.808 86 K CB 1.078 33.561 32.500 -0.029 0.000 1.189 86 K HN 0.278 nan 8.250 nan 0.000 0.428 87 I N 4.109 124.661 120.570 -0.031 0.000 2.530 87 I HA 0.385 4.555 4.170 0.000 0.000 0.297 87 I C -0.371 175.751 176.117 0.008 0.000 1.011 87 I CA -0.797 60.501 61.300 -0.004 0.000 1.107 87 I CB 1.521 39.525 38.000 0.007 0.000 1.285 87 I HN 0.526 nan 8.210 nan 0.000 0.436 88 V N 4.086 124.014 119.914 0.024 0.000 3.012 88 V HA 0.566 4.686 4.120 0.000 0.000 0.307 88 V C -0.628 175.495 176.094 0.049 0.000 1.166 88 V CA -0.972 61.346 62.300 0.030 0.000 0.974 88 V CB 2.074 33.910 31.823 0.022 0.000 1.040 88 V HN 0.497 nan 8.190 nan 0.000 0.428 89 L N 3.449 124.703 121.223 0.052 0.000 2.426 89 L HA 0.465 4.805 4.340 0.000 0.000 0.271 89 L C 1.228 178.136 176.870 0.064 0.000 1.169 89 L CA 0.162 55.042 54.840 0.067 0.000 0.836 89 L CB 1.538 43.626 42.059 0.048 0.000 1.112 89 L HN 1.068 nan 8.230 nan 0.000 0.465 90 T N -1.485 113.124 114.554 0.091 0.000 2.788 90 T HA 0.038 4.389 4.350 0.000 0.000 0.280 90 T C 1.208 175.949 174.700 0.069 0.000 0.984 90 T CA -0.205 61.945 62.100 0.083 0.000 0.972 90 T CB 1.423 70.361 68.868 0.115 0.000 1.039 90 T HN 0.592 nan 8.240 nan 0.000 0.530 91 S N 0.038 115.773 115.700 0.059 0.000 2.387 91 S HA -0.183 4.287 4.470 0.000 0.000 0.230 91 S C 1.768 176.408 174.600 0.066 0.000 1.035 91 S CA 1.873 60.104 58.200 0.052 0.000 1.014 91 S CB -0.770 62.452 63.200 0.036 0.000 0.836 91 S HN 0.780 nan 8.310 nan 0.000 0.466 92 E N 0.451 120.696 120.200 0.074 0.000 2.107 92 E HA 0.091 4.441 4.350 0.000 0.000 0.191 92 E C 2.252 178.821 176.600 -0.051 0.000 0.982 92 E CA 0.972 57.415 56.400 0.072 0.000 0.809 92 E CB -0.879 28.915 29.700 0.156 0.000 0.756 92 E HN 0.581 nan 8.360 nan 0.000 0.459 93 G N 0.991 109.784 108.800 -0.012 0.000 2.408 93 G HA2 -0.271 3.690 3.960 0.000 0.000 0.217 93 G HA3 -0.271 3.690 3.960 0.000 0.000 0.217 93 G C 1.288 176.092 174.900 -0.161 0.000 1.150 93 G CA 0.578 45.566 45.100 -0.188 0.000 0.776 93 G HN 0.202 nan 8.290 nan 0.000 0.542 94 E N -0.288 119.887 120.200 -0.042 0.000 2.072 94 E HA -0.109 4.241 4.350 0.000 0.000 0.191 94 E C 2.109 178.676 176.600 -0.054 0.000 0.985 94 E CA 0.679 57.059 56.400 -0.034 0.000 0.801 94 E CB -0.239 29.465 29.700 0.008 0.000 0.750 94 E HN 0.485 nan 8.360 nan 0.000 0.452 95 F N 1.712 121.573 119.950 -0.148 0.000 2.102 95 F HA -0.215 4.312 4.527 0.000 0.000 0.298 95 F C 2.219 177.906 175.800 -0.189 0.000 1.105 95 F CA 1.142 59.055 58.000 -0.145 0.000 1.239 95 F CB -0.204 38.713 39.000 -0.138 0.000 0.991 95 F HN -0.234 nan 8.300 nan 0.000 0.474 96 V N 0.439 120.190 119.914 -0.271 0.000 2.358 96 V HA -0.276 3.845 4.120 0.000 0.000 0.246 96 V C 2.703 178.631 176.094 -0.277 0.000 1.047 96 V CA 1.675 63.727 62.300 -0.413 0.000 1.035 96 V CB -1.450 29.875 31.823 -0.829 0.000 0.658 96 V HN 0.497 nan 8.190 nan 0.000 0.452 97 A N -0.510 122.160 122.820 -0.248 0.000 1.877 97 A HA -0.287 4.033 4.320 0.000 0.000 0.216 97 A C 2.173 179.670 177.584 -0.145 0.000 1.186 97 A CA 2.141 54.093 52.037 -0.143 0.000 0.620 97 A CB -0.541 18.398 19.000 -0.101 0.000 0.822 97 A HN 0.513 nan 8.150 nan 0.000 0.443 98 Q N -0.239 119.442 119.800 -0.199 0.000 2.119 98 Q HA 0.031 4.372 4.340 0.000 0.000 0.201 98 Q C 2.013 177.869 176.000 -0.240 0.000 0.972 98 Q CA 1.900 57.584 55.803 -0.200 0.000 0.847 98 Q CB -0.603 28.010 28.738 -0.208 0.000 0.903 98 Q HN 0.557 nan 8.270 nan 0.000 0.433 99 A N 0.006 122.610 122.820 -0.361 0.000 1.902 99 A HA -0.129 4.191 4.320 0.000 0.000 0.217 99 A C 2.095 179.600 177.584 -0.130 0.000 1.181 99 A CA 1.441 53.296 52.037 -0.304 0.000 0.623 99 A CB -0.641 18.130 19.000 -0.382 0.000 0.818 99 A HN 0.458 nan 8.150 nan 0.000 0.443 100 I N -1.082 119.441 120.570 -0.078 0.000 2.233 100 I HA -0.228 3.942 4.170 0.000 0.000 0.243 100 I C 2.772 178.858 176.117 -0.053 0.000 1.093 100 I CA 1.138 62.415 61.300 -0.038 0.000 1.380 100 I CB -0.328 37.674 38.000 0.003 0.000 1.067 100 I HN 0.272 nan 8.210 nan 0.000 0.413 101 R N 0.216 120.677 120.500 -0.064 0.000 2.083 101 R HA -0.146 4.194 4.340 0.000 0.000 0.237 101 R C 2.300 178.564 176.300 -0.059 0.000 1.137 101 R CA 1.458 57.524 56.100 -0.056 0.000 0.951 101 R CB -0.580 29.683 30.300 -0.062 0.000 0.851 101 R HN 0.215 nan 8.270 nan 0.000 0.434 102 V N 1.310 121.177 119.914 -0.077 0.000 2.427 102 V HA -0.229 3.891 4.120 0.000 0.000 0.248 102 V C 2.592 178.652 176.094 -0.058 0.000 1.051 102 V CA 1.596 63.855 62.300 -0.069 0.000 1.048 102 V CB -0.628 31.144 31.823 -0.086 0.000 0.666 102 V HN 0.330 nan 8.190 nan 0.000 0.456 103 R N 0.400 120.863 120.500 -0.062 0.000 2.081 103 R HA -0.179 4.161 4.340 0.000 0.000 0.235 103 R C 1.887 178.161 176.300 -0.043 0.000 1.131 103 R CA 2.121 58.189 56.100 -0.053 0.000 0.960 103 R CB -0.618 29.645 30.300 -0.061 0.000 0.856 103 R HN 0.468 nan 8.270 nan 0.000 0.436 104 D N 0.486 120.862 120.400 -0.040 0.000 2.144 104 D HA -0.147 4.494 4.640 0.000 0.000 0.199 104 D C 1.786 178.069 176.300 -0.028 0.000 0.984 104 D CA 1.096 55.077 54.000 -0.031 0.000 0.834 104 D CB -0.120 40.665 40.800 -0.026 0.000 0.955 104 D HN 0.272 nan 8.370 nan 0.000 0.465 105 E N 0.950 121.131 120.200 -0.032 0.000 2.107 105 E HA -0.113 4.237 4.350 0.000 0.000 0.191 105 E C 1.714 178.298 176.600 -0.026 0.000 0.982 105 E CA 0.887 57.270 56.400 -0.028 0.000 0.809 105 E CB 0.026 29.706 29.700 -0.032 0.000 0.756 105 E HN 0.328 nan 8.360 nan 0.000 0.459 106 E N -0.149 120.033 120.200 -0.029 0.000 2.150 106 E HA -0.143 4.207 4.350 0.000 0.000 0.193 106 E C 2.132 178.719 176.600 -0.022 0.000 0.985 106 E CA 0.634 57.019 56.400 -0.026 0.000 0.814 106 E CB -0.070 29.614 29.700 -0.028 0.000 0.752 106 E HN 0.278 nan 8.360 nan 0.000 0.466 107 L N 0.674 121.882 121.223 -0.024 0.000 2.056 107 L HA -0.172 4.168 4.340 0.000 0.000 0.207 107 L C 2.770 179.630 176.870 -0.017 0.000 1.078 107 L CA 1.065 55.892 54.840 -0.021 0.000 0.749 107 L CB -0.176 41.870 42.059 -0.022 0.000 0.901 107 L HN 0.058 nan 8.230 nan 0.000 0.433 108 R N -0.056 120.433 120.500 -0.017 0.000 2.083 108 R HA -0.240 4.100 4.340 0.000 0.000 0.237 108 R C 2.298 178.590 176.300 -0.014 0.000 1.137 108 R CA 1.829 57.920 56.100 -0.015 0.000 0.951 108 R CB -0.360 29.930 30.300 -0.015 0.000 0.851 108 R HN 0.231 nan 8.270 nan 0.000 0.434 109 L N 1.521 122.735 121.223 -0.015 0.000 2.046 109 L HA -0.140 4.201 4.340 0.000 0.000 0.208 109 L C 2.281 179.143 176.870 -0.013 0.000 1.077 109 L CA 1.989 56.820 54.840 -0.014 0.000 0.747 109 L CB -0.565 41.484 42.059 -0.015 0.000 0.896 109 L HN 0.162 nan 8.230 nan 0.000 0.432 110 K N -0.447 119.945 120.400 -0.014 0.000 2.063 110 K HA -0.214 4.106 4.320 0.000 0.000 0.208 110 K C 1.906 178.500 176.600 -0.011 0.000 1.048 110 K CA 1.912 58.192 56.287 -0.012 0.000 0.928 110 K CB -0.146 32.346 32.500 -0.014 0.000 0.713 110 K HN 0.532 nan 8.250 nan 0.000 0.442 111 E N 0.314 120.507 120.200 -0.011 0.000 2.051 111 E HA -0.206 4.144 4.350 0.000 0.000 0.192 111 E C 2.172 178.767 176.600 -0.008 0.000 0.991 111 E CA 1.565 57.959 56.400 -0.010 0.000 0.799 111 E CB -0.134 29.560 29.700 -0.010 0.000 0.748 111 E HN 0.372 nan 8.360 nan 0.000 0.449 112 M N 1.066 120.661 119.600 -0.009 0.000 2.082 112 M HA -0.153 4.327 4.480 0.000 0.000 0.258 112 M C 1.184 177.480 176.300 -0.007 0.000 1.069 112 M CA 1.444 56.739 55.300 -0.008 0.000 1.102 112 M CB -0.361 32.234 32.600 -0.009 0.000 1.336 112 M HN -0.053 nan 8.290 nan 0.000 0.404 113 K N 0.000 120.395 120.400 -0.008 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 113 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543