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_D DATA FIRST_RESID 5 DATA SEQUENCE SDKLYRVEYA KSGRASCKKC SESIPKDSLR MAIMVQSPMF DGKVPHWYHF DATA SEQUENCE SCFWKVGHSI RHPDVEVDGF SELRWDDQQK VKKTAEAGG 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 0.000 174.595 174.600 -0.009 0.000 1.055 5 S CA 0.000 58.206 58.200 0.010 0.000 1.107 5 S CB 0.000 63.213 63.200 0.022 0.000 0.593 6 D N 2.057 122.448 120.400 -0.015 0.000 2.881 6 D HA 0.207 4.846 4.640 -0.000 0.000 0.240 6 D C -0.100 176.173 176.300 -0.046 0.000 1.249 6 D CA 0.097 54.076 54.000 -0.035 0.000 0.839 6 D CB 0.115 40.896 40.800 -0.031 0.000 1.042 6 D HN 0.297 nan 8.370 nan 0.000 0.475 7 K N 0.051 120.428 120.400 -0.039 0.000 2.126 7 K HA 0.132 4.452 4.320 -0.000 0.000 0.257 7 K C 0.992 177.518 176.600 -0.124 0.000 1.007 7 K CA -0.727 55.533 56.287 -0.045 0.000 0.928 7 K CB 1.773 34.277 32.500 0.007 0.000 1.013 7 K HN -0.034 nan 8.250 nan 0.000 0.473 8 L N 1.761 122.853 121.223 -0.217 0.000 2.418 8 L HA 0.062 4.401 4.340 -0.000 0.000 0.218 8 L C -0.489 175.970 176.870 -0.686 0.000 1.125 8 L CA 1.328 55.867 54.840 -0.501 0.000 0.835 8 L CB 0.025 41.657 42.059 -0.711 0.000 0.953 8 L HN 0.459 nan 8.230 nan 0.000 0.454 9 Y N -1.200 119.057 120.300 -0.071 0.000 2.570 9 Y HA 0.671 5.221 4.550 -0.000 0.000 0.345 9 Y C 0.045 175.894 175.900 -0.085 0.000 1.014 9 Y CA -1.089 56.954 58.100 -0.094 0.000 1.063 9 Y CB 1.239 39.646 38.460 -0.089 0.000 1.272 9 Y HN -0.215 nan 8.280 nan 0.000 0.477 10 R N 0.744 121.280 120.500 0.060 0.000 2.673 10 R HA 0.835 5.175 4.340 -0.000 0.000 0.281 10 R C -2.307 174.066 176.300 0.122 0.000 0.991 10 R CA -0.822 55.314 56.100 0.060 0.000 0.896 10 R CB 2.257 32.554 30.300 -0.005 0.000 1.201 10 R HN 0.619 nan 8.270 nan 0.000 0.457 11 V N 3.693 123.697 119.914 0.151 0.000 2.841 11 V HA 0.715 4.835 4.120 -0.000 0.000 0.310 11 V C -1.646 174.481 176.094 0.054 0.000 1.090 11 V CA -0.038 62.342 62.300 0.132 0.000 0.930 11 V CB 1.871 33.734 31.823 0.067 0.000 1.014 11 V HN 1.026 nan 8.190 nan 0.000 0.425 12 E N 4.351 124.519 120.200 -0.053 0.000 2.417 12 E HA 0.341 4.691 4.350 -0.000 0.000 0.280 12 E C -2.155 174.238 176.600 -0.346 0.000 1.112 12 E CA -0.912 55.369 56.400 -0.199 0.000 0.863 12 E CB 0.932 30.629 29.700 -0.005 0.000 1.346 12 E HN 0.474 nan 8.360 nan 0.000 0.443 13 Y N 0.835 121.111 120.300 -0.041 0.000 2.316 13 Y HA 0.488 5.038 4.550 -0.000 0.000 0.331 13 Y C 0.824 176.645 175.900 -0.131 0.000 1.083 13 Y CA -0.017 58.040 58.100 -0.071 0.000 1.206 13 Y CB 1.355 39.786 38.460 -0.049 0.000 1.195 13 Y HN 0.645 nan 8.280 nan 0.000 0.497 14 A N 4.200 126.995 122.820 -0.043 0.000 2.561 14 A HA 0.009 4.329 4.320 -0.000 0.000 0.251 14 A C 1.162 178.670 177.584 -0.127 0.000 1.062 14 A CA -0.228 51.685 52.037 -0.208 0.000 0.761 14 A CB 0.043 18.920 19.000 -0.205 0.000 0.986 14 A HN 0.982 nan 8.150 nan 0.000 0.510 15 K N 1.202 121.505 120.400 -0.162 0.000 2.365 15 K HA -0.027 4.293 4.320 -0.000 0.000 0.199 15 K C 0.868 177.425 176.600 -0.073 0.000 1.045 15 K CA 1.220 57.458 56.287 -0.081 0.000 0.962 15 K CB -0.105 32.360 32.500 -0.058 0.000 0.759 15 K HN 0.867 nan 8.250 nan 0.000 0.469 16 S N -2.566 113.071 115.700 -0.105 0.000 2.776 16 S HA 0.446 4.915 4.470 -0.000 0.000 0.292 16 S C 0.430 174.981 174.600 -0.083 0.000 1.187 16 S CA -0.581 57.575 58.200 -0.074 0.000 0.834 16 S CB 1.504 64.668 63.200 -0.059 0.000 1.199 16 S HN 0.020 nan 8.310 nan 0.000 0.514 17 G N -0.411 108.357 108.800 -0.052 0.000 3.277 17 G HA2 0.220 4.180 3.960 -0.000 0.000 0.243 17 G HA3 0.220 4.180 3.960 -0.000 0.000 0.243 17 G C 0.857 175.736 174.900 -0.035 0.000 1.107 17 G CA -0.421 44.655 45.100 -0.040 0.000 0.771 17 G HN 0.646 nan 8.290 nan 0.000 0.544 18 R N 0.124 120.599 120.500 -0.042 0.000 2.246 18 R HA 0.288 4.628 4.340 -0.000 0.000 0.199 18 R C 1.360 177.647 176.300 -0.022 0.000 0.984 18 R CA 0.305 56.391 56.100 -0.023 0.000 1.015 18 R CB 0.249 30.541 30.300 -0.014 0.000 0.930 18 R HN 0.260 nan 8.270 nan 0.000 0.475 19 A N 1.642 124.428 122.820 -0.057 0.000 2.462 19 A HA 0.240 4.560 4.320 -0.000 0.000 0.243 19 A C 0.158 177.725 177.584 -0.029 0.000 1.076 19 A CA -0.221 51.797 52.037 -0.031 0.000 0.773 19 A CB 0.387 19.321 19.000 -0.111 0.000 1.010 19 A HN 0.270 nan 8.150 nan 0.000 0.493 20 S N 0.964 116.669 115.700 0.008 0.000 2.475 20 S HA 0.419 4.889 4.470 -0.000 0.000 0.298 20 S C -0.082 174.495 174.600 -0.038 0.000 1.119 20 S CA -0.731 57.463 58.200 -0.010 0.000 1.085 20 S CB 0.948 64.157 63.200 0.016 0.000 1.028 20 S HN 1.071 nan 8.310 nan 0.000 0.489 21 C N 4.335 123.587 119.300 -0.080 0.000 2.638 21 C HA 0.238 4.698 4.460 -0.000 0.000 0.410 21 C C 1.506 176.442 174.990 -0.091 0.000 1.404 21 C CA -0.259 58.700 59.018 -0.098 0.000 1.651 21 C CB -0.830 26.919 27.740 0.015 0.000 2.495 21 C HN 0.915 nan 8.230 nan 0.000 0.606 22 K N 4.150 124.360 120.400 -0.317 0.000 2.525 22 K HA -0.031 4.288 4.320 -0.000 0.000 0.192 22 K C 1.757 178.330 176.600 -0.045 0.000 1.029 22 K CA 0.649 56.774 56.287 -0.271 0.000 1.029 22 K CB -0.093 32.115 32.500 -0.487 0.000 0.814 22 K HN 0.772 nan 8.250 nan 0.000 0.503 23 K N 0.341 120.815 120.400 0.122 0.000 2.161 23 K HA -0.047 4.272 4.320 -0.000 0.000 0.205 23 K C 1.954 178.633 176.600 0.131 0.000 1.035 23 K CA 1.196 57.603 56.287 0.200 0.000 0.970 23 K CB 0.099 32.776 32.500 0.295 0.000 0.866 23 K HN 0.233 nan 8.250 nan 0.000 0.461 24 C N 0.405 119.805 119.300 0.167 0.000 2.780 24 C HA 0.348 4.808 4.460 -0.000 0.000 0.267 24 C C 1.475 176.536 174.990 0.117 0.000 1.266 24 C CA 0.416 59.517 59.018 0.139 0.000 1.709 24 C CB -0.185 27.656 27.740 0.167 0.000 1.975 24 C HN 0.713 nan 8.230 nan 0.000 0.582 25 S N -0.679 115.086 115.700 0.108 0.000 2.524 25 S HA -0.219 4.251 4.470 -0.000 0.000 0.254 25 S C -0.242 174.418 174.600 0.101 0.000 1.258 25 S CA 1.427 59.672 58.200 0.076 0.000 1.448 25 S CB -2.211 61.020 63.200 0.053 0.000 1.806 25 S HN 0.803 nan 8.310 nan 0.000 0.630 26 E N 2.876 123.179 120.200 0.172 0.000 2.392 26 E HA 0.477 4.827 4.350 -0.000 0.000 0.259 26 E C 0.804 177.524 176.600 0.201 0.000 1.108 26 E CA 0.559 57.075 56.400 0.194 0.000 0.916 26 E CB 1.046 30.876 29.700 0.216 0.000 0.989 26 E HN 0.773 nan 8.360 nan 0.000 0.432 27 S N 0.795 116.581 115.700 0.143 0.000 2.585 27 S HA 0.303 4.772 4.470 -0.000 0.000 0.273 27 S C 0.458 175.126 174.600 0.113 0.000 1.339 27 S CA -0.631 57.617 58.200 0.079 0.000 1.028 27 S CB 0.313 63.547 63.200 0.056 0.000 0.906 27 S HN 0.378 nan 8.310 nan 0.000 0.528 28 I N 2.923 123.466 120.570 -0.044 0.000 2.307 28 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 28 I C -2.355 173.756 176.117 -0.010 0.000 1.021 28 I CA -2.499 58.749 61.300 -0.085 0.000 1.224 28 I CB 1.059 38.904 38.000 -0.258 0.000 1.376 28 I HN 0.424 nan 8.210 nan 0.000 0.470 29 P HA 0.007 nan 4.420 nan 0.000 0.268 29 P C -0.370 176.933 177.300 0.004 0.000 1.204 29 P CA -0.404 62.721 63.100 0.041 0.000 0.768 29 P CB 0.506 32.248 31.700 0.069 0.000 0.842 30 K N 2.911 123.303 120.400 -0.013 0.000 2.561 30 K HA -0.139 4.181 4.320 -0.000 0.000 0.280 30 K C 0.303 176.899 176.600 -0.006 0.000 0.975 30 K CA 0.713 56.985 56.287 -0.025 0.000 1.024 30 K CB -0.204 32.282 32.500 -0.024 0.000 0.883 30 K HN 0.514 nan 8.250 nan 0.000 0.496 31 D N 0.294 120.695 120.400 0.002 0.000 2.880 31 D HA -0.198 4.442 4.640 -0.000 0.000 0.198 31 D C -0.176 176.183 176.300 0.099 0.000 1.059 31 D CA 1.687 55.706 54.000 0.030 0.000 1.019 31 D CB -1.331 39.447 40.800 -0.036 0.000 1.112 31 D HN 0.685 nan 8.370 nan 0.000 0.424 32 S N 0.113 115.868 115.700 0.090 0.000 2.593 32 S HA 0.341 4.811 4.470 -0.000 0.000 0.269 32 S C 0.205 174.921 174.600 0.192 0.000 1.334 32 S CA -0.870 57.416 58.200 0.143 0.000 1.015 32 S CB 1.974 65.251 63.200 0.127 0.000 0.912 32 S HN 0.272 nan 8.310 nan 0.000 0.541 33 L N 2.693 124.041 121.223 0.209 0.000 2.361 33 L HA 0.427 4.766 4.340 -0.000 0.000 0.278 33 L C 0.287 177.241 176.870 0.141 0.000 1.113 33 L CA 0.113 55.011 54.840 0.096 0.000 0.849 33 L CB -0.005 42.065 42.059 0.017 0.000 1.155 33 L HN 0.910 nan 8.230 nan 0.000 0.452 34 R N 4.895 125.444 120.500 0.082 0.000 2.837 34 R HA 0.832 5.172 4.340 -0.000 0.000 0.271 34 R C -1.450 175.054 176.300 0.339 0.000 0.993 34 R CA -0.976 55.241 56.100 0.195 0.000 0.931 34 R CB 1.699 31.995 30.300 -0.008 0.000 1.206 34 R HN 0.527 nan 8.270 nan 0.000 0.474 35 M N 1.177 121.043 119.600 0.443 0.000 2.530 35 M HA 0.658 5.138 4.480 -0.000 0.000 0.307 35 M C -1.087 175.473 176.300 0.433 0.000 1.161 35 M CA -0.980 54.475 55.300 0.259 0.000 0.903 35 M CB 2.585 34.929 32.600 -0.427 0.000 1.711 35 M HN 0.909 nan 8.290 nan 0.000 0.451 36 A N 2.468 125.349 122.820 0.102 0.000 2.401 36 A HA 0.833 5.153 4.320 -0.000 0.000 0.310 36 A C -1.360 176.280 177.584 0.093 0.000 1.075 36 A CA -0.716 51.265 52.037 -0.094 0.000 0.746 36 A CB 1.537 19.869 19.000 -1.113 0.000 1.277 36 A HN 0.948 nan 8.150 nan 0.000 0.425 37 I N 2.316 122.950 120.570 0.108 0.000 2.396 37 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 37 I C -0.535 175.449 176.117 -0.222 0.000 0.999 37 I CA -0.781 60.471 61.300 -0.079 0.000 1.310 37 I CB 0.822 38.660 38.000 -0.269 0.000 1.404 37 I HN 0.536 nan 8.210 nan 0.000 0.496 38 M N 7.596 127.019 119.600 -0.295 0.000 2.157 38 M HA 0.383 4.862 4.480 -0.000 0.000 0.354 38 M C -0.772 175.373 176.300 -0.258 0.000 1.170 38 M CA -0.557 54.567 55.300 -0.294 0.000 1.060 38 M CB 1.079 33.531 32.600 -0.246 0.000 1.615 38 M HN 0.263 nan 8.290 nan 0.000 0.460 39 V N 3.442 123.191 119.914 -0.275 0.000 2.604 39 V HA 0.279 4.399 4.120 -0.000 0.000 0.305 39 V C 0.072 176.041 176.094 -0.207 0.000 1.043 39 V CA -0.872 61.300 62.300 -0.212 0.000 0.888 39 V CB 2.226 33.931 31.823 -0.197 0.000 0.995 39 V HN 0.678 nan 8.190 nan 0.000 0.429 40 Q N 2.198 121.895 119.800 -0.171 0.000 2.297 40 Q HA 0.210 4.550 4.340 -0.000 0.000 0.267 40 Q C 0.180 176.036 176.000 -0.240 0.000 1.006 40 Q CA 0.386 56.077 55.803 -0.187 0.000 0.896 40 Q CB 1.418 30.070 28.738 -0.143 0.000 1.186 40 Q HN 0.780 nan 8.270 nan 0.000 0.392 41 S N 3.710 119.182 115.700 -0.381 0.000 2.565 41 S HA 0.361 4.831 4.470 -0.000 0.000 0.274 41 S C -1.728 172.623 174.600 -0.415 0.000 1.309 41 S CA -1.312 56.559 58.200 -0.548 0.000 1.043 41 S CB 0.650 63.049 63.200 -1.335 0.000 0.939 41 S HN 0.386 nan 8.310 nan 0.000 0.504 42 P HA 0.184 nan 4.420 nan 0.000 0.252 42 P C 0.943 178.151 177.300 -0.153 0.000 1.218 42 P CA 0.184 63.176 63.100 -0.179 0.000 0.807 42 P CB 0.188 31.823 31.700 -0.108 0.000 1.072 43 M N -0.601 118.879 119.600 -0.201 0.000 2.388 43 M HA 0.230 4.710 4.480 -0.000 0.000 0.265 43 M C 0.588 176.953 176.300 0.107 0.000 1.088 43 M CA 0.637 55.931 55.300 -0.011 0.000 1.134 43 M CB -0.836 31.849 32.600 0.140 0.000 1.384 43 M HN -0.028 nan 8.290 nan 0.000 0.447 44 F N -3.189 116.752 119.950 -0.015 0.000 2.713 44 F HA 0.535 5.061 4.527 -0.000 0.000 0.311 44 F C -0.816 174.973 175.800 -0.019 0.000 1.141 44 F CA -2.079 55.912 58.000 -0.015 0.000 0.939 44 F CB 0.475 39.467 39.000 -0.013 0.000 1.325 44 F HN -0.308 nan 8.300 nan 0.000 0.453 45 D N 1.012 121.536 120.400 0.206 0.000 2.383 45 D HA 0.497 5.137 4.640 -0.000 0.000 0.252 45 D C 0.305 176.717 176.300 0.187 0.000 1.166 45 D CA 1.807 55.865 54.000 0.098 0.000 0.879 45 D CB 1.033 41.885 40.800 0.086 0.000 1.164 45 D HN 1.178 nan 8.370 nan 0.000 0.462 46 G N 2.646 111.468 108.800 0.037 0.000 2.362 46 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.656 46 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.656 46 G C -1.126 173.761 174.900 -0.021 0.000 1.376 46 G CA -1.016 44.134 45.100 0.083 0.000 0.971 46 G HN 0.453 nan 8.290 nan 0.000 0.636 47 K N -0.205 120.195 120.400 0.000 0.000 2.130 47 K HA 0.639 4.959 4.320 -0.000 0.000 0.268 47 K C -0.154 176.421 176.600 -0.040 0.000 0.983 47 K CA -0.800 55.438 56.287 -0.081 0.000 0.893 47 K CB 2.504 34.943 32.500 -0.102 0.000 1.066 47 K HN 0.342 nan 8.250 nan 0.000 0.450 48 V N 4.504 124.338 119.914 -0.134 0.000 2.439 48 V HA 0.274 4.394 4.120 -0.000 0.000 0.282 48 V C -2.069 173.809 176.094 -0.361 0.000 1.039 48 V CA -1.896 60.315 62.300 -0.148 0.000 0.913 48 V CB 1.301 33.028 31.823 -0.159 0.000 0.983 48 V HN 0.731 nan 8.190 nan 0.000 0.460 49 P HA 0.332 nan 4.420 nan 0.000 0.294 49 P C -1.151 175.749 177.300 -0.667 0.000 1.294 49 P CA -0.467 62.233 63.100 -0.666 0.000 0.827 49 P CB 0.848 31.945 31.700 -1.005 0.000 0.992 50 H N 2.518 121.355 119.070 -0.387 0.000 2.640 50 H HA 0.170 4.726 4.556 -0.000 0.000 0.297 50 H C -0.238 174.888 175.328 -0.336 0.000 1.073 50 H CA -0.012 55.869 56.048 -0.278 0.000 1.305 50 H CB 0.154 29.850 29.762 -0.110 0.000 1.404 50 H HN 0.445 nan 8.280 nan 0.000 0.459 51 W N 3.150 124.408 121.300 -0.069 0.000 2.313 51 W HA 0.346 5.006 4.660 -0.000 0.000 0.328 51 W C -0.370 175.968 176.519 -0.303 0.000 1.197 51 W CA -0.380 56.928 57.345 -0.061 0.000 1.235 51 W CB 0.813 30.243 29.460 -0.049 0.000 1.158 51 W HN 0.470 nan 8.180 nan 0.000 0.578 52 Y N -0.324 120.220 120.300 0.406 0.000 2.553 52 Y HA 0.259 4.809 4.550 -0.000 0.000 0.347 52 Y C -0.011 176.011 175.900 0.203 0.000 1.019 52 Y CA -1.542 56.711 58.100 0.254 0.000 1.032 52 Y CB 1.169 39.812 38.460 0.306 0.000 1.284 52 Y HN 0.314 nan 8.280 nan 0.000 0.466 53 H N 1.281 120.579 119.070 0.380 0.000 2.948 53 H HA -0.070 4.486 4.556 -0.000 0.000 0.351 53 H C 0.674 176.230 175.328 0.381 0.000 1.079 53 H CA 0.578 56.817 56.048 0.319 0.000 1.407 53 H CB 0.506 30.418 29.762 0.250 0.000 1.373 53 H HN 0.744 nan 8.280 nan 0.000 0.605 54 F N 1.955 122.121 119.950 0.361 0.000 2.063 54 F HA -0.348 4.179 4.527 -0.000 0.000 0.298 54 F C 2.437 178.512 175.800 0.458 0.000 1.105 54 F CA 2.163 60.363 58.000 0.334 0.000 1.215 54 F CB -0.609 38.556 39.000 0.275 0.000 0.972 54 F HN 0.615 nan 8.300 nan 0.000 0.483 55 S N -0.895 115.009 115.700 0.340 0.000 2.387 55 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 55 S C 2.209 176.951 174.600 0.236 0.000 1.026 55 S CA 1.127 59.474 58.200 0.245 0.000 0.972 55 S CB -1.586 61.757 63.200 0.238 0.000 0.814 55 S HN 0.501 nan 8.310 nan 0.000 0.477 56 C N 1.149 120.605 119.300 0.260 0.000 2.422 56 C HA 0.062 4.522 4.460 -0.000 0.000 0.279 56 C C 2.274 177.295 174.990 0.051 0.000 1.305 56 C CA 0.593 59.745 59.018 0.223 0.000 1.757 56 C CB -1.976 25.993 27.740 0.382 0.000 1.962 56 C HN 0.681 nan 8.230 nan 0.000 0.499 57 F N 0.672 120.497 119.950 -0.208 0.000 2.154 57 F HA -0.212 4.315 4.527 -0.000 0.000 0.301 57 F C 1.828 177.190 175.800 -0.730 0.000 1.087 57 F CA 1.829 59.399 58.000 -0.717 0.000 1.274 57 F CB -0.348 38.163 39.000 -0.816 0.000 1.009 57 F HN 0.346 nan 8.300 nan 0.000 0.485 58 W N 0.391 121.597 121.300 -0.157 0.000 2.658 58 W HA 0.131 4.791 4.660 -0.000 0.000 0.263 58 W C 2.010 178.394 176.519 -0.227 0.000 1.274 58 W CA 0.281 57.511 57.345 -0.193 0.000 1.343 58 W CB -0.336 29.046 29.460 -0.129 0.000 1.106 58 W HN -0.187 nan 8.180 nan 0.000 0.615 59 K N 0.437 120.824 120.400 -0.023 0.000 2.459 59 K HA -0.004 4.316 4.320 -0.000 0.000 0.193 59 K C 1.460 177.980 176.600 -0.133 0.000 1.030 59 K CA 0.920 57.183 56.287 -0.040 0.000 1.026 59 K CB 0.128 32.636 32.500 0.012 0.000 0.809 59 K HN 0.178 nan 8.250 nan 0.000 0.504 60 V N -4.221 115.519 119.914 -0.290 0.000 3.578 60 V HA 0.414 4.534 4.120 -0.000 0.000 0.290 60 V C 0.930 176.763 176.094 -0.436 0.000 1.376 60 V CA 0.355 62.454 62.300 -0.335 0.000 1.083 60 V CB 0.274 31.864 31.823 -0.388 0.000 0.911 60 V HN 0.292 nan 8.190 nan 0.000 0.433 61 G N -0.101 108.444 108.800 -0.424 0.000 2.168 61 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.197 61 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.197 61 G C -0.069 174.601 174.900 -0.383 0.000 0.997 61 G CA 0.051 44.951 45.100 -0.334 0.000 0.658 61 G HN 0.656 nan 8.290 nan 0.000 0.513 62 H N 0.644 119.390 119.070 -0.540 0.000 2.707 62 H HA 0.663 5.219 4.556 -0.000 0.000 0.359 62 H C 0.111 175.156 175.328 -0.471 0.000 1.113 62 H CA 0.912 56.565 56.048 -0.658 0.000 1.422 62 H CB 1.647 30.516 29.762 -1.488 0.000 1.443 62 H HN 0.229 nan 8.280 nan 0.000 0.591 63 S N 2.222 117.859 115.700 -0.104 0.000 2.548 63 S HA 0.586 5.056 4.470 -0.000 0.000 0.276 63 S C -0.865 173.712 174.600 -0.040 0.000 1.129 63 S CA -0.678 57.530 58.200 0.014 0.000 0.931 63 S CB 0.722 63.953 63.200 0.052 0.000 1.068 63 S HN 0.466 nan 8.310 nan 0.000 0.480 64 I N 4.454 125.070 120.570 0.076 0.000 2.499 64 I HA 0.495 4.665 4.170 -0.000 0.000 0.288 64 I C 0.907 177.020 176.117 -0.008 0.000 1.048 64 I CA -0.520 60.767 61.300 -0.021 0.000 1.062 64 I CB 2.030 39.985 38.000 -0.075 0.000 1.238 64 I HN 0.674 nan 8.210 nan 0.000 0.426 65 R N 3.050 123.460 120.500 -0.149 0.000 2.064 65 R HA 0.163 4.503 4.340 -0.000 0.000 0.221 65 R C -0.056 175.972 176.300 -0.453 0.000 1.136 65 R CA 0.661 56.527 56.100 -0.390 0.000 0.980 65 R CB 0.136 30.021 30.300 -0.691 0.000 0.876 65 R HN 0.488 nan 8.270 nan 0.000 0.437 66 H N 0.408 119.457 119.070 -0.035 0.000 2.725 66 H HA 0.218 4.773 4.556 -0.000 0.000 0.283 66 H C -2.069 173.155 175.328 -0.173 0.000 1.110 66 H CA -2.566 53.426 56.048 -0.093 0.000 1.289 66 H CB 1.485 31.209 29.762 -0.063 0.000 1.400 66 H HN 0.002 nan 8.280 nan 0.000 0.493 67 P HA -0.167 nan 4.420 nan 0.000 0.214 67 P C 1.324 178.181 177.300 -0.739 0.000 1.162 67 P CA 1.195 64.004 63.100 -0.484 0.000 0.879 67 P CB 0.460 31.715 31.700 -0.741 0.000 0.786 68 D N -0.088 119.738 120.400 -0.956 0.000 2.133 68 D HA -0.168 4.472 4.640 -0.000 0.000 0.192 68 D C 1.928 178.135 176.300 -0.156 0.000 1.001 68 D CA 1.696 55.365 54.000 -0.552 0.000 0.844 68 D CB -0.998 39.660 40.800 -0.236 0.000 0.944 68 D HN 0.198 nan 8.370 nan 0.000 0.447 69 V N -0.347 119.509 119.914 -0.097 0.000 2.992 69 V HA 0.006 4.126 4.120 -0.000 0.000 0.250 69 V C 1.710 177.823 176.094 0.031 0.000 1.090 69 V CA 0.939 63.234 62.300 -0.008 0.000 1.101 69 V CB -0.052 31.770 31.823 -0.002 0.000 0.743 69 V HN -0.022 nan 8.190 nan 0.000 0.468 70 E N 0.250 120.475 120.200 0.041 0.000 2.400 70 E HA 0.190 4.540 4.350 -0.000 0.000 0.195 70 E C 0.075 176.770 176.600 0.158 0.000 1.012 70 E CA 0.274 56.745 56.400 0.118 0.000 0.875 70 E CB 0.944 30.745 29.700 0.168 0.000 0.859 70 E HN 0.523 nan 8.360 nan 0.000 0.498 71 V N 2.533 122.501 119.914 0.090 0.000 2.326 71 V HA 0.092 4.212 4.120 -0.000 0.000 0.281 71 V C -0.456 175.721 176.094 0.138 0.000 1.015 71 V CA -0.969 61.408 62.300 0.129 0.000 0.823 71 V CB 1.214 33.090 31.823 0.088 0.000 1.009 71 V HN 0.029 nan 8.190 nan 0.000 0.436 72 D N 3.838 124.306 120.400 0.114 0.000 2.488 72 D HA 0.355 4.994 4.640 -0.000 0.000 0.238 72 D C 1.328 177.703 176.300 0.125 0.000 1.138 72 D CA 2.145 56.207 54.000 0.103 0.000 0.873 72 D CB 1.024 41.864 40.800 0.066 0.000 1.183 72 D HN 0.925 nan 8.370 nan 0.000 0.458 73 G N 3.011 111.884 108.800 0.122 0.000 2.199 73 G HA2 -0.394 3.565 3.960 -0.000 0.000 0.254 73 G HA3 -0.394 3.565 3.960 -0.000 0.000 0.254 73 G C 0.952 175.910 174.900 0.096 0.000 0.982 73 G CA 0.401 45.559 45.100 0.096 0.000 0.632 73 G HN 0.570 nan 8.290 nan 0.000 0.529 74 F N 3.038 122.994 119.950 0.010 0.000 2.063 74 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 74 F C 2.749 178.551 175.800 0.004 0.000 1.109 74 F CA 3.116 61.114 58.000 -0.003 0.000 1.212 74 F CB -0.299 38.707 39.000 0.011 0.000 0.973 74 F HN 0.441 nan 8.300 nan 0.000 0.480 75 S N -0.894 114.851 115.700 0.075 0.000 2.515 75 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 75 S C 1.292 175.872 174.600 -0.034 0.000 0.987 75 S CA 1.005 59.201 58.200 -0.008 0.000 0.936 75 S CB -0.439 62.856 63.200 0.158 0.000 0.766 75 S HN 0.519 nan 8.310 nan 0.000 0.528 76 E N 0.870 121.055 120.200 -0.025 0.000 2.489 76 E HA 0.335 4.685 4.350 -0.000 0.000 0.193 76 E C 0.139 176.735 176.600 -0.007 0.000 1.057 76 E CA -0.142 56.261 56.400 0.006 0.000 0.866 76 E CB -0.078 29.643 29.700 0.035 0.000 0.916 76 E HN 0.553 nan 8.360 nan 0.000 0.500 77 L N 1.265 122.411 121.223 -0.129 0.000 2.464 77 L HA 0.201 4.541 4.340 -0.000 0.000 0.264 77 L C 0.834 177.712 176.870 0.014 0.000 1.199 77 L CA -0.354 54.417 54.840 -0.115 0.000 0.818 77 L CB 0.519 42.382 42.059 -0.327 0.000 1.102 77 L HN 0.006 nan 8.230 nan 0.000 0.473 78 R N 0.684 121.282 120.500 0.164 0.000 2.734 78 R HA -0.125 4.215 4.340 -0.000 0.000 0.266 78 R C 1.013 177.369 176.300 0.094 0.000 1.044 78 R CA 0.049 56.233 56.100 0.140 0.000 1.128 78 R CB 0.462 30.844 30.300 0.137 0.000 1.010 78 R HN 0.719 nan 8.270 nan 0.000 0.461 79 W N 3.430 124.701 121.300 -0.049 0.000 2.318 79 W HA -0.290 4.370 4.660 -0.000 0.000 0.313 79 W C 1.247 177.732 176.519 -0.057 0.000 1.221 79 W CA 2.343 59.652 57.345 -0.060 0.000 1.266 79 W CB -0.153 29.286 29.460 -0.034 0.000 1.150 79 W HN 0.745 nan 8.180 nan 0.000 0.496 80 D N -0.364 120.069 120.400 0.055 0.000 2.178 80 D HA -0.214 4.426 4.640 -0.000 0.000 0.202 80 D C 1.384 177.603 176.300 -0.134 0.000 0.974 80 D CA 1.450 55.422 54.000 -0.045 0.000 0.841 80 D CB -1.254 39.567 40.800 0.035 0.000 0.953 80 D HN 0.103 nan 8.370 nan 0.000 0.478 81 D N 0.699 121.031 120.400 -0.113 0.000 2.178 81 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 81 D C 2.182 178.328 176.300 -0.256 0.000 0.974 81 D CA 0.660 54.555 54.000 -0.174 0.000 0.841 81 D CB -0.151 40.593 40.800 -0.093 0.000 0.953 81 D HN 0.427 nan 8.370 nan 0.000 0.478 82 Q N 0.272 119.850 119.800 -0.370 0.000 2.084 82 Q HA -0.168 4.171 4.340 -0.000 0.000 0.202 82 Q C 2.181 178.025 176.000 -0.259 0.000 0.978 82 Q CA 1.077 56.556 55.803 -0.540 0.000 0.844 82 Q CB -0.076 28.169 28.738 -0.822 0.000 0.898 82 Q HN 0.444 nan 8.270 nan 0.000 0.426 83 Q N 0.541 120.128 119.800 -0.355 0.000 2.079 83 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 83 Q C 2.008 177.944 176.000 -0.106 0.000 0.974 83 Q CA 0.903 56.562 55.803 -0.239 0.000 0.840 83 Q CB -0.104 28.477 28.738 -0.262 0.000 0.898 83 Q HN 0.177 nan 8.270 nan 0.000 0.430 84 K N 0.765 121.091 120.400 -0.122 0.000 2.009 84 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 84 K C 2.039 178.648 176.600 0.015 0.000 1.049 84 K CA 1.423 57.653 56.287 -0.096 0.000 0.929 84 K CB -0.075 32.293 32.500 -0.220 0.000 0.714 84 K HN 0.053 nan 8.250 nan 0.000 0.440 85 V N 1.666 121.616 119.914 0.060 0.000 2.332 85 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 85 V C 2.470 178.688 176.094 0.206 0.000 1.055 85 V CA 2.108 64.598 62.300 0.317 0.000 1.038 85 V CB -0.467 31.604 31.823 0.414 0.000 0.651 85 V HN 0.421 nan 8.190 nan 0.000 0.450 86 K N 0.042 120.534 120.400 0.154 0.000 2.057 86 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 86 K C 2.218 178.806 176.600 -0.019 0.000 1.049 86 K CA 1.659 57.982 56.287 0.059 0.000 0.931 86 K CB -0.083 32.454 32.500 0.061 0.000 0.714 86 K HN 0.373 nan 8.250 nan 0.000 0.440 87 K N -0.551 119.827 120.400 -0.036 0.000 2.062 87 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 87 K C 2.036 178.547 176.600 -0.148 0.000 1.051 87 K CA 1.697 57.941 56.287 -0.073 0.000 0.941 87 K CB -0.017 32.450 32.500 -0.057 0.000 0.719 87 K HN 0.113 nan 8.250 nan 0.000 0.440 88 T N 0.962 115.398 114.554 -0.196 0.000 2.788 88 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 88 T C 1.927 176.198 174.700 -0.716 0.000 1.044 88 T CA 1.326 63.136 62.100 -0.483 0.000 1.139 88 T CB -0.258 68.250 68.868 -0.600 0.000 0.867 88 T HN 0.315 nan 8.240 nan 0.000 0.454 89 A N 1.663 124.194 122.820 -0.481 0.000 1.877 89 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 89 A C 2.182 179.663 177.584 -0.172 0.000 1.186 89 A CA 1.703 53.579 52.037 -0.269 0.000 0.620 89 A CB -0.559 18.444 19.000 0.005 0.000 0.822 89 A HN 0.575 nan 8.150 nan 0.000 0.443 90 E N -0.178 119.938 120.200 -0.141 0.000 2.012 90 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 90 E C 2.318 178.850 176.600 -0.114 0.000 1.007 90 E CA 1.142 57.482 56.400 -0.100 0.000 0.816 90 E CB -0.410 29.247 29.700 -0.072 0.000 0.762 90 E HN 0.582 nan 8.360 nan 0.000 0.451 91 A N 0.209 122.941 122.820 -0.147 0.000 2.054 91 A HA -0.193 4.127 4.320 -0.000 0.000 0.223 91 A C 2.143 179.651 177.584 -0.126 0.000 1.169 91 A CA 2.018 53.973 52.037 -0.136 0.000 0.655 91 A CB -1.079 17.822 19.000 -0.165 0.000 0.812 91 A HN 0.516 nan 8.150 nan 0.000 0.462 92 G N -3.505 105.202 108.800 -0.154 0.000 2.179 92 G HA2 0.203 4.162 3.960 -0.000 0.000 0.260 92 G HA3 0.203 4.162 3.960 -0.000 0.000 0.260 92 G C 1.023 175.860 174.900 -0.106 0.000 0.977 92 G CA 0.836 45.889 45.100 -0.078 0.000 0.641 92 G HN 2.215 nan 8.290 nan 0.000 0.533 93 G N 0.000 108.636 108.800 -0.273 0.000 5.446 93 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 93 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 93 G CA 0.000 44.924 45.100 -0.293 0.000 0.502 93 G HN 0.000 nan 8.290 nan 0.000 0.925