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 3oda_1_F DATA FIRST_RESID 5 DATA SEQUENCE SDKLYRVEYA KSGRASCKKC SESIPKDSLR MAIMVQSPMF DGKVPHWYHF DATA SEQUENCE SCFWKVGHSI RHPDVEVDGF SELRWDDQQK VKKTAEAGGV 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.599 174.600 -0.002 0.000 1.055 5 S CA 0.000 58.208 58.200 0.012 0.000 1.107 5 S CB 0.000 63.213 63.200 0.021 0.000 0.593 6 D N 0.910 121.305 120.400 -0.007 0.000 2.722 6 D HA 0.351 4.991 4.640 0.000 0.000 0.239 6 D C -0.282 175.997 176.300 -0.035 0.000 1.249 6 D CA -0.133 53.852 54.000 -0.025 0.000 0.830 6 D CB -0.082 40.706 40.800 -0.021 0.000 1.025 6 D HN 0.375 nan 8.370 nan 0.000 0.486 7 K N 0.009 120.392 120.400 -0.028 0.000 2.126 7 K HA 0.149 4.469 4.320 0.000 0.000 0.257 7 K C 0.884 177.420 176.600 -0.108 0.000 1.007 7 K CA -0.692 55.575 56.287 -0.033 0.000 0.928 7 K CB 1.665 34.175 32.500 0.017 0.000 1.013 7 K HN -0.010 nan 8.250 nan 0.000 0.473 8 L N 1.637 122.741 121.223 -0.197 0.000 2.341 8 L HA 0.066 4.406 4.340 0.000 0.000 0.214 8 L C -0.450 176.038 176.870 -0.637 0.000 1.115 8 L CA 1.329 55.888 54.840 -0.468 0.000 0.820 8 L CB 0.033 41.684 42.059 -0.680 0.000 0.944 8 L HN 0.458 nan 8.230 nan 0.000 0.452 9 Y N -0.911 119.350 120.300 -0.064 0.000 2.570 9 Y HA 0.647 5.197 4.550 0.000 0.000 0.345 9 Y C 0.085 175.929 175.900 -0.094 0.000 1.014 9 Y CA -1.088 56.953 58.100 -0.099 0.000 1.063 9 Y CB 1.190 39.589 38.460 -0.101 0.000 1.272 9 Y HN -0.122 nan 8.280 nan 0.000 0.477 10 R N 0.733 121.257 120.500 0.040 0.000 2.651 10 R HA 0.851 5.191 4.340 0.000 0.000 0.278 10 R C -2.540 173.820 176.300 0.100 0.000 1.010 10 R CA -0.797 55.332 56.100 0.049 0.000 0.896 10 R CB 2.216 32.524 30.300 0.014 0.000 1.211 10 R HN 0.632 nan 8.270 nan 0.000 0.456 11 V N 3.579 123.572 119.914 0.132 0.000 2.789 11 V HA 0.707 4.827 4.120 0.000 0.000 0.311 11 V C -1.543 174.575 176.094 0.041 0.000 1.073 11 V CA 0.008 62.376 62.300 0.113 0.000 0.921 11 V CB 1.793 33.646 31.823 0.050 0.000 1.009 11 V HN 1.060 nan 8.190 nan 0.000 0.426 12 E N 4.448 124.612 120.200 -0.059 0.000 2.422 12 E HA 0.357 4.707 4.350 0.000 0.000 0.280 12 E C -2.096 174.285 176.600 -0.366 0.000 1.091 12 E CA -0.929 55.346 56.400 -0.208 0.000 0.849 12 E CB 1.017 30.707 29.700 -0.017 0.000 1.353 12 E HN 0.474 nan 8.360 nan 0.000 0.449 13 Y N 0.818 121.091 120.300 -0.044 0.000 2.335 13 Y HA 0.468 5.018 4.550 0.000 0.000 0.331 13 Y C 0.824 176.643 175.900 -0.135 0.000 1.094 13 Y CA -0.050 58.005 58.100 -0.074 0.000 1.253 13 Y CB 1.275 39.704 38.460 -0.052 0.000 1.203 13 Y HN 0.641 nan 8.280 nan 0.000 0.508 14 A N 4.211 127.002 122.820 -0.049 0.000 2.561 14 A HA 0.001 4.321 4.320 0.000 0.000 0.251 14 A C 1.152 178.656 177.584 -0.132 0.000 1.062 14 A CA -0.214 51.695 52.037 -0.213 0.000 0.761 14 A CB 0.027 18.906 19.000 -0.202 0.000 0.986 14 A HN 0.980 nan 8.150 nan 0.000 0.510 15 K N 1.203 121.502 120.400 -0.170 0.000 2.365 15 K HA -0.018 4.302 4.320 0.000 0.000 0.199 15 K C 0.863 177.417 176.600 -0.078 0.000 1.045 15 K CA 1.171 57.405 56.287 -0.088 0.000 0.962 15 K CB -0.090 32.370 32.500 -0.067 0.000 0.759 15 K HN 0.858 nan 8.250 nan 0.000 0.469 16 S N -2.574 113.060 115.700 -0.111 0.000 2.705 16 S HA 0.440 4.910 4.470 0.000 0.000 0.280 16 S C 0.467 175.016 174.600 -0.086 0.000 1.174 16 S CA -0.567 57.587 58.200 -0.077 0.000 0.823 16 S CB 1.489 64.651 63.200 -0.063 0.000 1.162 16 S HN 0.018 nan 8.310 nan 0.000 0.487 17 G N -0.333 108.435 108.800 -0.054 0.000 3.233 17 G HA2 0.200 4.160 3.960 0.000 0.000 0.234 17 G HA3 0.200 4.160 3.960 0.000 0.000 0.234 17 G C 0.930 175.808 174.900 -0.037 0.000 1.137 17 G CA -0.398 44.677 45.100 -0.041 0.000 0.763 17 G HN 0.657 nan 8.290 nan 0.000 0.549 18 R N 0.225 120.699 120.500 -0.044 0.000 2.200 18 R HA 0.253 4.593 4.340 0.000 0.000 0.208 18 R C 1.394 177.680 176.300 -0.024 0.000 1.033 18 R CA 0.395 56.481 56.100 -0.024 0.000 1.000 18 R CB 0.129 30.421 30.300 -0.014 0.000 0.906 18 R HN 0.268 nan 8.270 nan 0.000 0.462 19 A N 1.614 124.398 122.820 -0.061 0.000 2.425 19 A HA 0.244 4.564 4.320 0.000 0.000 0.249 19 A C 0.130 177.695 177.584 -0.032 0.000 1.084 19 A CA -0.267 51.749 52.037 -0.035 0.000 0.781 19 A CB 0.417 19.349 19.000 -0.114 0.000 1.019 19 A HN 0.270 nan 8.150 nan 0.000 0.490 20 S N 0.983 116.688 115.700 0.008 0.000 2.475 20 S HA 0.405 4.875 4.470 0.000 0.000 0.298 20 S C -0.083 174.495 174.600 -0.037 0.000 1.119 20 S CA -0.721 57.474 58.200 -0.009 0.000 1.085 20 S CB 0.914 64.124 63.200 0.017 0.000 1.028 20 S HN 1.058 nan 8.310 nan 0.000 0.489 21 C N 4.595 123.849 119.300 -0.077 0.000 2.638 21 C HA 0.221 4.681 4.460 0.000 0.000 0.410 21 C C 1.512 176.446 174.990 -0.095 0.000 1.404 21 C CA -0.256 58.705 59.018 -0.095 0.000 1.651 21 C CB -0.913 26.844 27.740 0.029 0.000 2.495 21 C HN 0.911 nan 8.230 nan 0.000 0.606 22 K N 4.153 124.349 120.400 -0.340 0.000 2.555 22 K HA -0.038 4.282 4.320 0.000 0.000 0.193 22 K C 1.774 178.334 176.600 -0.067 0.000 1.032 22 K CA 0.669 56.780 56.287 -0.293 0.000 1.004 22 K CB -0.097 32.102 32.500 -0.501 0.000 0.804 22 K HN 0.775 nan 8.250 nan 0.000 0.496 23 K N 0.256 120.716 120.400 0.101 0.000 2.161 23 K HA -0.043 4.277 4.320 0.000 0.000 0.205 23 K C 1.908 178.589 176.600 0.134 0.000 1.035 23 K CA 1.158 57.566 56.287 0.201 0.000 0.970 23 K CB 0.137 32.824 32.500 0.312 0.000 0.866 23 K HN 0.235 nan 8.250 nan 0.000 0.461 24 C N 0.370 119.771 119.300 0.168 0.000 2.926 24 C HA 0.357 4.817 4.460 0.000 0.000 0.272 24 C C 1.447 176.507 174.990 0.117 0.000 1.249 24 C CA 0.411 59.513 59.018 0.139 0.000 1.691 24 C CB -0.162 27.676 27.740 0.163 0.000 1.983 24 C HN 0.694 nan 8.230 nan 0.000 0.615 25 S N -0.661 115.104 115.700 0.109 0.000 2.524 25 S HA -0.221 4.249 4.470 0.000 0.000 0.254 25 S C -0.242 174.418 174.600 0.100 0.000 1.258 25 S CA 1.407 59.653 58.200 0.076 0.000 1.448 25 S CB -2.230 61.002 63.200 0.054 0.000 1.806 25 S HN 0.805 nan 8.310 nan 0.000 0.630 26 E N 2.942 123.242 120.200 0.168 0.000 2.408 26 E HA 0.457 4.807 4.350 0.000 0.000 0.259 26 E C 0.817 177.536 176.600 0.198 0.000 1.110 26 E CA 0.585 57.099 56.400 0.191 0.000 0.929 26 E CB 0.946 30.771 29.700 0.209 0.000 0.971 26 E HN 0.784 nan 8.360 nan 0.000 0.438 27 S N 0.876 116.660 115.700 0.140 0.000 2.585 27 S HA 0.288 4.759 4.470 0.000 0.000 0.273 27 S C 0.446 175.111 174.600 0.108 0.000 1.339 27 S CA -0.613 57.634 58.200 0.077 0.000 1.028 27 S CB 0.300 63.533 63.200 0.056 0.000 0.906 27 S HN 0.379 nan 8.310 nan 0.000 0.528 28 I N 2.997 123.538 120.570 -0.047 0.000 2.307 28 I HA 0.316 4.486 4.170 0.000 0.000 0.289 28 I C -2.360 173.749 176.117 -0.014 0.000 1.021 28 I CA -2.547 58.697 61.300 -0.094 0.000 1.224 28 I CB 1.138 38.974 38.000 -0.275 0.000 1.376 28 I HN 0.426 nan 8.210 nan 0.000 0.470 29 P HA 0.001 nan 4.420 nan 0.000 0.268 29 P C -0.372 176.930 177.300 0.003 0.000 1.204 29 P CA -0.400 62.724 63.100 0.040 0.000 0.768 29 P CB 0.490 32.232 31.700 0.070 0.000 0.842 30 K N 2.998 123.389 120.400 -0.015 0.000 2.550 30 K HA -0.155 4.165 4.320 0.000 0.000 0.280 30 K C 0.311 176.907 176.600 -0.006 0.000 0.987 30 K CA 0.785 57.056 56.287 -0.027 0.000 1.048 30 K CB -0.219 32.266 32.500 -0.025 0.000 0.879 30 K HN 0.514 nan 8.250 nan 0.000 0.491 31 D N 0.262 120.663 120.400 0.002 0.000 2.837 31 D HA -0.199 4.441 4.640 0.000 0.000 0.195 31 D C -0.174 176.190 176.300 0.106 0.000 1.033 31 D CA 1.706 55.727 54.000 0.034 0.000 1.021 31 D CB -1.338 39.442 40.800 -0.033 0.000 1.101 31 D HN 0.681 nan 8.370 nan 0.000 0.431 32 S N 0.132 115.888 115.700 0.094 0.000 2.593 32 S HA 0.349 4.819 4.470 0.000 0.000 0.269 32 S C 0.197 174.911 174.600 0.190 0.000 1.334 32 S CA -0.884 57.403 58.200 0.145 0.000 1.015 32 S CB 1.989 65.266 63.200 0.128 0.000 0.912 32 S HN 0.268 nan 8.310 nan 0.000 0.541 33 L N 2.901 124.249 121.223 0.208 0.000 2.369 33 L HA 0.403 4.743 4.340 0.000 0.000 0.279 33 L C 0.331 177.279 176.870 0.131 0.000 1.108 33 L CA 0.195 55.084 54.840 0.081 0.000 0.852 33 L CB -0.103 41.958 42.059 0.004 0.000 1.169 33 L HN 0.905 nan 8.230 nan 0.000 0.452 34 R N 4.910 125.451 120.500 0.068 0.000 2.837 34 R HA 0.825 5.166 4.340 0.000 0.000 0.271 34 R C -1.453 175.038 176.300 0.319 0.000 0.993 34 R CA -0.980 55.228 56.100 0.180 0.000 0.931 34 R CB 1.690 31.980 30.300 -0.017 0.000 1.206 34 R HN 0.532 nan 8.270 nan 0.000 0.474 35 M N 1.200 121.049 119.600 0.416 0.000 2.530 35 M HA 0.647 5.127 4.480 0.000 0.000 0.307 35 M C -1.072 175.450 176.300 0.370 0.000 1.161 35 M CA -0.982 54.446 55.300 0.213 0.000 0.903 35 M CB 2.592 34.900 32.600 -0.486 0.000 1.711 35 M HN 0.904 nan 8.290 nan 0.000 0.451 36 A N 2.485 125.322 122.820 0.028 0.000 2.401 36 A HA 0.824 5.144 4.320 0.000 0.000 0.310 36 A C -1.322 176.286 177.584 0.040 0.000 1.075 36 A CA -0.714 51.227 52.037 -0.159 0.000 0.746 36 A CB 1.466 19.778 19.000 -1.146 0.000 1.277 36 A HN 0.948 nan 8.150 nan 0.000 0.425 37 I N 2.441 123.068 120.570 0.094 0.000 2.365 37 I HA 0.365 4.535 4.170 0.000 0.000 0.291 37 I C -0.539 175.464 176.117 -0.191 0.000 1.004 37 I CA -0.765 60.503 61.300 -0.054 0.000 1.311 37 I CB 0.793 38.706 38.000 -0.144 0.000 1.401 37 I HN 0.530 nan 8.210 nan 0.000 0.491 38 M N 7.925 127.365 119.600 -0.267 0.000 2.113 38 M HA 0.340 4.820 4.480 0.000 0.000 0.352 38 M C -0.811 175.358 176.300 -0.219 0.000 1.170 38 M CA -0.565 54.575 55.300 -0.267 0.000 1.053 38 M CB 0.948 33.413 32.600 -0.226 0.000 1.601 38 M HN 0.220 nan 8.290 nan 0.000 0.459 39 V N 3.488 123.263 119.914 -0.231 0.000 2.409 39 V HA 0.246 4.366 4.120 0.000 0.000 0.291 39 V C 0.310 176.303 176.094 -0.168 0.000 1.020 39 V CA -0.980 61.221 62.300 -0.165 0.000 0.848 39 V CB 1.647 33.404 31.823 -0.111 0.000 0.990 39 V HN 0.685 nan 8.190 nan 0.000 0.430 40 Q N 2.488 122.206 119.800 -0.136 0.000 2.263 40 Q HA 0.086 4.426 4.340 0.000 0.000 0.289 40 Q C 0.291 176.168 176.000 -0.206 0.000 1.061 40 Q CA 0.651 56.368 55.803 -0.142 0.000 0.927 40 Q CB 1.038 29.712 28.738 -0.107 0.000 1.154 40 Q HN 0.866 nan 8.270 nan 0.000 0.378 41 S N 4.519 120.018 115.700 -0.334 0.000 2.586 41 S HA 0.415 4.885 4.470 0.000 0.000 0.274 41 S C -1.725 172.624 174.600 -0.418 0.000 1.281 41 S CA -1.428 56.450 58.200 -0.535 0.000 1.035 41 S CB 0.722 63.143 63.200 -1.300 0.000 0.962 41 S HN 0.466 nan 8.310 nan 0.000 0.512 42 P HA 0.128 nan 4.420 nan 0.000 0.228 42 P C 1.014 178.204 177.300 -0.183 0.000 1.166 42 P CA 0.700 63.683 63.100 -0.195 0.000 0.812 42 P CB 0.102 31.724 31.700 -0.129 0.000 0.857 43 M N -0.614 118.839 119.600 -0.246 0.000 2.618 43 M HA 0.232 4.712 4.480 0.000 0.000 0.240 43 M C 0.211 176.527 176.300 0.026 0.000 1.123 43 M CA 0.616 55.859 55.300 -0.095 0.000 1.060 43 M CB -0.657 31.932 32.600 -0.019 0.000 1.535 43 M HN -0.017 nan 8.290 nan 0.000 0.507 44 F N -2.732 117.210 119.950 -0.014 0.000 2.744 44 F HA 0.524 5.051 4.527 0.000 0.000 0.311 44 F C -1.256 174.533 175.800 -0.018 0.000 1.144 44 F CA -1.936 56.056 58.000 -0.014 0.000 0.938 44 F CB 0.637 39.629 39.000 -0.012 0.000 1.292 44 F HN -0.254 nan 8.300 nan 0.000 0.444 45 D N 0.883 121.482 120.400 0.331 0.000 2.382 45 D HA 0.539 5.179 4.640 0.000 0.000 0.245 45 D C 0.253 176.784 176.300 0.385 0.000 1.120 45 D CA 1.782 55.910 54.000 0.214 0.000 0.890 45 D CB 1.422 42.292 40.800 0.117 0.000 1.201 45 D HN 1.272 nan 8.370 nan 0.000 0.433 46 G N 2.042 110.974 108.800 0.221 0.000 2.525 46 G HA2 -0.022 3.938 3.960 0.000 0.000 0.685 46 G HA3 -0.022 3.938 3.960 0.000 0.000 0.685 46 G C -1.027 173.994 174.900 0.201 0.000 1.285 46 G CA -0.956 44.291 45.100 0.245 0.000 0.849 46 G HN 0.536 nan 8.290 nan 0.000 0.653 47 K N -0.213 120.251 120.400 0.108 0.000 2.118 47 K HA 0.651 4.971 4.320 0.000 0.000 0.267 47 K C -0.004 176.617 176.600 0.034 0.000 0.991 47 K CA -0.794 55.495 56.287 0.003 0.000 0.916 47 K CB 2.277 34.742 32.500 -0.058 0.000 1.041 47 K HN 0.354 nan 8.250 nan 0.000 0.455 48 V N 3.965 123.829 119.914 -0.083 0.000 2.472 48 V HA 0.306 4.426 4.120 0.000 0.000 0.290 48 V C -2.159 173.722 176.094 -0.355 0.000 1.037 48 V CA -1.894 60.326 62.300 -0.135 0.000 0.908 48 V CB 1.436 33.155 31.823 -0.173 0.000 0.985 48 V HN 0.737 nan 8.190 nan 0.000 0.454 49 P HA 0.366 nan 4.420 nan 0.000 0.298 49 P C -1.215 175.667 177.300 -0.696 0.000 1.314 49 P CA -0.511 62.185 63.100 -0.673 0.000 0.854 49 P CB 0.948 32.043 31.700 -1.007 0.000 1.019 50 H N 2.509 121.347 119.070 -0.385 0.000 2.640 50 H HA 0.161 4.717 4.556 0.000 0.000 0.297 50 H C -0.238 174.899 175.328 -0.317 0.000 1.073 50 H CA 0.037 55.920 56.048 -0.274 0.000 1.305 50 H CB 0.196 29.890 29.762 -0.114 0.000 1.404 50 H HN 0.441 nan 8.280 nan 0.000 0.459 51 W N 3.141 124.405 121.300 -0.060 0.000 2.313 51 W HA 0.335 4.995 4.660 0.000 0.000 0.328 51 W C -0.356 176.000 176.519 -0.271 0.000 1.197 51 W CA -0.376 56.940 57.345 -0.048 0.000 1.235 51 W CB 0.800 30.230 29.460 -0.049 0.000 1.158 51 W HN 0.473 nan 8.180 nan 0.000 0.578 52 Y N -0.248 120.280 120.300 0.380 0.000 2.524 52 Y HA 0.251 4.801 4.550 0.000 0.000 0.347 52 Y C 0.034 176.047 175.900 0.189 0.000 1.005 52 Y CA -1.563 56.680 58.100 0.237 0.000 1.025 52 Y CB 1.142 39.774 38.460 0.288 0.000 1.275 52 Y HN 0.324 nan 8.280 nan 0.000 0.460 53 H N 1.303 120.593 119.070 0.366 0.000 2.998 53 H HA -0.100 4.456 4.556 0.000 0.000 0.353 53 H C 0.691 176.240 175.328 0.368 0.000 1.099 53 H CA 0.707 56.941 56.048 0.311 0.000 1.393 53 H CB 0.491 30.401 29.762 0.247 0.000 1.343 53 H HN 0.748 nan 8.280 nan 0.000 0.609 54 F N 1.895 122.057 119.950 0.353 0.000 2.063 54 F HA -0.335 4.192 4.527 0.000 0.000 0.298 54 F C 2.462 178.532 175.800 0.449 0.000 1.109 54 F CA 2.116 60.310 58.000 0.324 0.000 1.212 54 F CB -0.629 38.531 39.000 0.267 0.000 0.973 54 F HN 0.611 nan 8.300 nan 0.000 0.480 55 S N -0.781 115.120 115.700 0.335 0.000 2.387 55 S HA -0.198 4.272 4.470 0.000 0.000 0.226 55 S C 2.215 176.961 174.600 0.243 0.000 1.026 55 S CA 1.147 59.496 58.200 0.249 0.000 0.972 55 S CB -1.593 61.754 63.200 0.244 0.000 0.814 55 S HN 0.503 nan 8.310 nan 0.000 0.477 56 C N 1.112 120.572 119.300 0.267 0.000 2.425 56 C HA 0.052 4.512 4.460 0.000 0.000 0.277 56 C C 2.273 177.312 174.990 0.080 0.000 1.280 56 C CA 0.619 59.782 59.018 0.241 0.000 1.744 56 C CB -1.998 25.981 27.740 0.399 0.000 1.989 56 C HN 0.682 nan 8.230 nan 0.000 0.491 57 F N 0.755 120.586 119.950 -0.197 0.000 2.115 57 F HA -0.231 4.297 4.527 0.000 0.000 0.300 57 F C 1.880 177.269 175.800 -0.685 0.000 1.092 57 F CA 1.920 59.490 58.000 -0.717 0.000 1.245 57 F CB -0.362 38.114 39.000 -0.873 0.000 0.995 57 F HN 0.345 nan 8.300 nan 0.000 0.481 58 W N 0.438 121.645 121.300 -0.154 0.000 2.658 58 W HA 0.106 4.766 4.660 0.000 0.000 0.263 58 W C 1.964 178.355 176.519 -0.215 0.000 1.274 58 W CA 0.337 57.566 57.345 -0.194 0.000 1.343 58 W CB -0.338 29.046 29.460 -0.126 0.000 1.106 58 W HN -0.167 nan 8.180 nan 0.000 0.615 59 K N 0.435 120.829 120.400 -0.010 0.000 2.444 59 K HA 0.008 4.328 4.320 0.000 0.000 0.193 59 K C 1.404 177.940 176.600 -0.107 0.000 1.024 59 K CA 0.775 57.050 56.287 -0.021 0.000 1.077 59 K CB 0.156 32.673 32.500 0.029 0.000 0.833 59 K HN 0.173 nan 8.250 nan 0.000 0.517 60 V N -4.138 115.628 119.914 -0.246 0.000 3.621 60 V HA 0.404 4.524 4.120 0.000 0.000 0.285 60 V C 0.957 176.805 176.094 -0.410 0.000 1.346 60 V CA 0.330 62.451 62.300 -0.298 0.000 1.104 60 V CB 0.219 31.837 31.823 -0.341 0.000 0.913 60 V HN 0.295 nan 8.190 nan 0.000 0.432 61 G N -0.032 108.534 108.800 -0.390 0.000 2.163 61 G HA2 -0.175 3.785 3.960 0.000 0.000 0.213 61 G HA3 -0.175 3.785 3.960 0.000 0.000 0.213 61 G C -0.061 174.599 174.900 -0.400 0.000 0.991 61 G CA 0.064 44.963 45.100 -0.335 0.000 0.653 61 G HN 0.662 nan 8.290 nan 0.000 0.518 62 H N 0.768 119.562 119.070 -0.461 0.000 2.652 62 H HA 0.615 5.171 4.556 0.000 0.000 0.349 62 H C 0.284 175.411 175.328 -0.335 0.000 1.099 62 H CA 0.981 56.710 56.048 -0.533 0.000 1.417 62 H CB 1.683 30.702 29.762 -1.238 0.000 1.457 62 H HN 0.355 nan 8.280 nan 0.000 0.568 63 S N 3.393 119.081 115.700 -0.020 0.000 2.541 63 S HA 0.640 5.110 4.470 0.000 0.000 0.280 63 S C -0.864 173.750 174.600 0.023 0.000 1.112 63 S CA -0.802 57.433 58.200 0.058 0.000 0.925 63 S CB 0.830 64.059 63.200 0.049 0.000 1.067 63 S HN 0.512 nan 8.310 nan 0.000 0.479 64 I N 4.322 124.940 120.570 0.081 0.000 2.534 64 I HA 0.447 4.617 4.170 0.000 0.000 0.288 64 I C 0.892 176.994 176.117 -0.024 0.000 1.077 64 I CA -0.760 60.538 61.300 -0.004 0.000 1.051 64 I CB 2.335 40.296 38.000 -0.066 0.000 1.234 64 I HN 0.710 nan 8.210 nan 0.000 0.425 65 R N 2.718 123.138 120.500 -0.133 0.000 2.052 65 R HA 0.125 4.465 4.340 0.000 0.000 0.224 65 R C 0.014 176.015 176.300 -0.498 0.000 1.149 65 R CA 0.794 56.666 56.100 -0.380 0.000 0.962 65 R CB 0.157 30.110 30.300 -0.577 0.000 0.856 65 R HN 0.512 nan 8.270 nan 0.000 0.433 66 H N 0.154 119.206 119.070 -0.029 0.000 2.736 66 H HA 0.221 4.777 4.556 0.000 0.000 0.271 66 H C -2.074 173.159 175.328 -0.159 0.000 1.184 66 H CA -2.399 53.598 56.048 -0.085 0.000 1.378 66 H CB 1.498 31.222 29.762 -0.063 0.000 1.428 66 H HN -0.019 nan 8.280 nan 0.000 0.500 67 P HA -0.234 nan 4.420 nan 0.000 0.214 67 P C 1.416 178.308 177.300 -0.680 0.000 1.169 67 P CA 1.647 64.500 63.100 -0.412 0.000 0.908 67 P CB 0.368 31.731 31.700 -0.562 0.000 0.791 68 D N -0.479 119.350 120.400 -0.951 0.000 2.157 68 D HA -0.181 4.459 4.640 0.000 0.000 0.191 68 D C 1.907 178.103 176.300 -0.174 0.000 1.004 68 D CA 1.827 55.467 54.000 -0.601 0.000 0.854 68 D CB -1.044 39.594 40.800 -0.269 0.000 0.936 68 D HN 0.224 nan 8.370 nan 0.000 0.446 69 V N -0.449 119.403 119.914 -0.103 0.000 2.992 69 V HA 0.005 4.125 4.120 0.000 0.000 0.250 69 V C 1.755 177.866 176.094 0.030 0.000 1.090 69 V CA 0.944 63.238 62.300 -0.011 0.000 1.101 69 V CB -0.049 31.773 31.823 -0.003 0.000 0.743 69 V HN -0.019 nan 8.190 nan 0.000 0.468 70 E N 0.281 120.504 120.200 0.039 0.000 2.340 70 E HA 0.181 4.531 4.350 0.000 0.000 0.194 70 E C 0.118 176.815 176.600 0.161 0.000 0.996 70 E CA 0.324 56.796 56.400 0.120 0.000 0.869 70 E CB 0.886 30.687 29.700 0.168 0.000 0.835 70 E HN 0.523 nan 8.360 nan 0.000 0.493 71 V N 2.541 122.509 119.914 0.091 0.000 2.326 71 V HA 0.092 4.212 4.120 0.000 0.000 0.281 71 V C -0.454 175.721 176.094 0.135 0.000 1.015 71 V CA -0.947 61.430 62.300 0.128 0.000 0.823 71 V CB 1.236 33.109 31.823 0.084 0.000 1.009 71 V HN 0.031 nan 8.190 nan 0.000 0.436 72 D N 3.857 124.324 120.400 0.112 0.000 2.488 72 D HA 0.369 5.009 4.640 0.000 0.000 0.238 72 D C 1.301 177.674 176.300 0.122 0.000 1.138 72 D CA 2.074 56.134 54.000 0.101 0.000 0.873 72 D CB 1.044 41.883 40.800 0.066 0.000 1.183 72 D HN 0.922 nan 8.370 nan 0.000 0.458 73 G N 2.953 111.826 108.800 0.121 0.000 2.199 73 G HA2 -0.386 3.574 3.960 0.000 0.000 0.254 73 G HA3 -0.386 3.574 3.960 0.000 0.000 0.254 73 G C 0.918 175.877 174.900 0.098 0.000 0.982 73 G CA 0.379 45.536 45.100 0.096 0.000 0.632 73 G HN 0.564 nan 8.290 nan 0.000 0.529 74 F N 3.005 122.961 119.950 0.009 0.000 2.065 74 F HA -0.148 4.379 4.527 0.000 0.000 0.298 74 F C 2.735 178.538 175.800 0.005 0.000 1.112 74 F CA 3.020 61.018 58.000 -0.003 0.000 1.212 74 F CB -0.271 38.735 39.000 0.009 0.000 0.975 74 F HN 0.428 nan 8.300 nan 0.000 0.476 75 S N -0.896 114.864 115.700 0.100 0.000 2.555 75 S HA -0.096 4.374 4.470 0.000 0.000 0.230 75 S C 1.254 175.842 174.600 -0.021 0.000 0.978 75 S CA 0.985 59.193 58.200 0.012 0.000 0.934 75 S CB -0.432 62.869 63.200 0.168 0.000 0.766 75 S HN 0.512 nan 8.310 nan 0.000 0.533 76 E N 0.845 121.036 120.200 -0.016 0.000 2.479 76 E HA 0.349 4.699 4.350 0.000 0.000 0.193 76 E C 0.105 176.707 176.600 0.004 0.000 1.049 76 E CA -0.155 56.253 56.400 0.013 0.000 0.870 76 E CB -0.047 29.677 29.700 0.041 0.000 0.944 76 E HN 0.552 nan 8.360 nan 0.000 0.492 77 L N 1.262 122.416 121.223 -0.114 0.000 2.464 77 L HA 0.207 4.547 4.340 0.000 0.000 0.264 77 L C 0.852 177.738 176.870 0.025 0.000 1.199 77 L CA -0.357 54.427 54.840 -0.092 0.000 0.818 77 L CB 0.508 42.380 42.059 -0.312 0.000 1.102 77 L HN 0.002 nan 8.230 nan 0.000 0.473 78 R N 0.620 121.222 120.500 0.170 0.000 2.734 78 R HA -0.120 4.220 4.340 0.000 0.000 0.266 78 R C 1.001 177.359 176.300 0.097 0.000 1.044 78 R CA 0.036 56.219 56.100 0.138 0.000 1.128 78 R CB 0.477 30.853 30.300 0.127 0.000 1.010 78 R HN 0.723 nan 8.270 nan 0.000 0.461 79 W N 3.261 124.531 121.300 -0.050 0.000 2.335 79 W HA -0.260 4.400 4.660 0.000 0.000 0.311 79 W C 1.203 177.687 176.519 -0.058 0.000 1.213 79 W CA 2.252 59.560 57.345 -0.062 0.000 1.274 79 W CB -0.133 29.306 29.460 -0.035 0.000 1.148 79 W HN 0.742 nan 8.180 nan 0.000 0.498 80 D N -0.244 120.196 120.400 0.067 0.000 2.144 80 D HA -0.222 4.418 4.640 0.000 0.000 0.200 80 D C 1.389 177.609 176.300 -0.133 0.000 0.978 80 D CA 1.467 55.444 54.000 -0.037 0.000 0.833 80 D CB -1.260 39.562 40.800 0.036 0.000 0.961 80 D HN 0.094 nan 8.370 nan 0.000 0.470 81 D N 0.670 121.003 120.400 -0.112 0.000 2.178 81 D HA -0.112 4.528 4.640 0.000 0.000 0.202 81 D C 2.187 178.330 176.300 -0.262 0.000 0.974 81 D CA 0.672 54.566 54.000 -0.178 0.000 0.841 81 D CB -0.155 40.589 40.800 -0.094 0.000 0.953 81 D HN 0.430 nan 8.370 nan 0.000 0.478 82 Q N 0.256 119.832 119.800 -0.373 0.000 2.084 82 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 82 Q C 2.172 178.010 176.000 -0.270 0.000 0.978 82 Q CA 1.089 56.562 55.803 -0.552 0.000 0.844 82 Q CB -0.088 28.157 28.738 -0.821 0.000 0.898 82 Q HN 0.435 nan 8.270 nan 0.000 0.426 83 Q N 0.459 120.044 119.800 -0.359 0.000 2.123 83 Q HA -0.112 4.228 4.340 0.000 0.000 0.199 83 Q C 1.987 177.924 176.000 -0.104 0.000 0.966 83 Q CA 0.872 56.532 55.803 -0.237 0.000 0.845 83 Q CB -0.053 28.529 28.738 -0.260 0.000 0.907 83 Q HN 0.176 nan 8.270 nan 0.000 0.439 84 K N 0.685 121.013 120.400 -0.120 0.000 2.026 84 K HA -0.148 4.172 4.320 0.000 0.000 0.208 84 K C 2.022 178.641 176.600 0.032 0.000 1.048 84 K CA 1.289 57.523 56.287 -0.088 0.000 0.929 84 K CB -0.041 32.328 32.500 -0.218 0.000 0.713 84 K HN 0.048 nan 8.250 nan 0.000 0.439 85 V N 1.779 121.737 119.914 0.073 0.000 2.287 85 V HA -0.275 3.845 4.120 0.000 0.000 0.248 85 V C 2.477 178.700 176.094 0.215 0.000 1.053 85 V CA 2.127 64.628 62.300 0.335 0.000 1.027 85 V CB -0.473 31.603 31.823 0.422 0.000 0.646 85 V HN 0.425 nan 8.190 nan 0.000 0.447 86 K N 0.002 120.501 120.400 0.164 0.000 2.057 86 K HA -0.231 4.089 4.320 0.000 0.000 0.207 86 K C 2.209 178.798 176.600 -0.019 0.000 1.049 86 K CA 1.745 58.070 56.287 0.063 0.000 0.931 86 K CB -0.089 32.449 32.500 0.064 0.000 0.714 86 K HN 0.382 nan 8.250 nan 0.000 0.440 87 K N -0.622 119.757 120.400 -0.034 0.000 2.062 87 K HA -0.024 4.296 4.320 0.000 0.000 0.205 87 K C 2.044 178.556 176.600 -0.148 0.000 1.051 87 K CA 1.649 57.893 56.287 -0.072 0.000 0.941 87 K CB 0.002 32.469 32.500 -0.054 0.000 0.719 87 K HN 0.108 nan 8.250 nan 0.000 0.440 88 T N 0.993 115.431 114.554 -0.192 0.000 2.788 88 T HA -0.149 4.201 4.350 0.000 0.000 0.268 88 T C 1.937 176.196 174.700 -0.736 0.000 1.044 88 T CA 1.326 63.137 62.100 -0.483 0.000 1.139 88 T CB -0.264 68.240 68.868 -0.606 0.000 0.867 88 T HN 0.313 nan 8.240 nan 0.000 0.454 89 A N 1.665 124.175 122.820 -0.516 0.000 1.877 89 A HA -0.160 4.160 4.320 0.000 0.000 0.216 89 A C 2.186 179.661 177.584 -0.182 0.000 1.186 89 A CA 1.751 53.611 52.037 -0.295 0.000 0.620 89 A CB -0.571 18.425 19.000 -0.007 0.000 0.822 89 A HN 0.578 nan 8.150 nan 0.000 0.443 90 E N -0.201 119.910 120.200 -0.148 0.000 2.023 90 E HA -0.152 4.199 4.350 0.000 0.000 0.196 90 E C 2.374 178.904 176.600 -0.117 0.000 1.003 90 E CA 1.158 57.495 56.400 -0.105 0.000 0.809 90 E CB -0.381 29.274 29.700 -0.075 0.000 0.755 90 E HN 0.596 nan 8.360 nan 0.000 0.449 91 A N 1.196 123.925 122.820 -0.151 0.000 1.917 91 A HA -0.176 4.144 4.320 0.000 0.000 0.219 91 A C 2.460 179.965 177.584 -0.132 0.000 1.182 91 A CA 1.881 53.835 52.037 -0.138 0.000 0.633 91 A CB -1.368 17.535 19.000 -0.161 0.000 0.819 91 A HN 0.390 nan 8.150 nan 0.000 0.448 92 G N -1.081 107.607 108.800 -0.186 0.000 2.498 92 G HA2 0.075 4.035 3.960 0.000 0.000 0.219 92 G HA3 0.075 4.035 3.960 0.000 0.000 0.219 92 G C 1.274 176.155 174.900 -0.032 0.000 1.119 92 G CA 1.152 46.194 45.100 -0.097 0.000 0.766 92 G HN 0.751 nan 8.290 nan 0.000 0.552 93 G N 0.142 108.913 108.800 -0.049 0.000 2.623 93 G HA2 0.227 4.187 3.960 0.000 0.000 0.214 93 G HA3 0.227 4.187 3.960 0.000 0.000 0.214 93 G C 1.054 175.935 174.900 -0.031 0.000 1.138 93 G CA 0.746 45.826 45.100 -0.033 0.000 0.794 93 G HN 0.640 nan 8.290 nan 0.000 0.535 94 V N 0.000 119.891 119.914 -0.038 0.000 2.409 94 V HA 0.000 4.120 4.120 0.000 0.000 0.244 94 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 94 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 94 V HN 0.000 nan 8.190 nan 0.000 0.556