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 3df8_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXLRYGDT EICIDPSESV LHLLGKKYTX LIISVLGNGS TRQNFNDIRS DATA SEQUENCE SIPGISSTIL SRRIKDLIDS GLVERRSGQI TTYALTEKGX NVRNSLXPLL DATA SEQUENCE QYISVLDRN 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.602 174.600 0.002 0.000 1.055 -2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 -2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 -1 N N 1.518 120.220 118.700 0.004 0.000 2.328 -1 N HA 0.819 5.562 4.740 0.006 0.000 0.299 -1 N C -0.337 175.177 175.510 0.007 0.000 1.179 -1 N CA -0.829 52.224 53.050 0.006 0.000 0.793 -1 N CB 1.735 40.226 38.487 0.007 0.000 1.366 -1 N HN 0.756 nan 8.380 nan 0.000 0.493 3 R N 2.298 122.832 120.500 0.057 0.000 2.449 3 R HA 0.266 4.609 4.340 0.006 0.000 0.296 3 R C -1.428 174.968 176.300 0.161 0.000 1.047 3 R CA 0.332 56.482 56.100 0.083 0.000 1.018 3 R CB 0.229 30.562 30.300 0.056 0.000 0.962 3 R HN 0.484 nan 8.270 nan 0.000 0.428 4 Y N 6.024 126.321 120.300 -0.004 0.000 2.609 4 Y HA 0.433 4.987 4.550 0.007 0.000 0.350 4 Y C 0.443 176.340 175.900 -0.006 0.000 1.050 4 Y CA -0.108 57.989 58.100 -0.005 0.000 1.290 4 Y CB 0.649 39.107 38.460 -0.004 0.000 1.094 4 Y HN 0.939 nan 8.280 nan 0.000 0.583 5 G N 4.310 113.100 108.800 -0.016 0.000 2.556 5 G HA2 -0.420 3.544 3.960 0.006 0.000 0.283 5 G HA3 -0.420 3.544 3.960 0.006 0.000 0.283 5 G C 0.562 175.418 174.900 -0.073 0.000 1.177 5 G CA 0.692 45.720 45.100 -0.120 0.000 0.978 5 G HN 0.565 nan 8.290 nan 0.000 0.554 6 D N 1.324 121.665 120.400 -0.098 0.000 2.349 6 D HA 0.282 4.925 4.640 0.006 0.000 0.224 6 D C 1.516 177.793 176.300 -0.039 0.000 1.029 6 D CA 1.607 55.573 54.000 -0.057 0.000 0.879 6 D CB -0.202 40.562 40.800 -0.060 0.000 0.906 6 D HN 0.794 nan 8.370 nan 0.000 0.528 7 T N -3.119 111.412 114.554 -0.038 0.000 2.942 7 T HA 0.602 4.955 4.350 0.006 0.000 0.289 7 T C -0.215 174.515 174.700 0.050 0.000 1.044 7 T CA -0.948 61.153 62.100 0.001 0.000 1.023 7 T CB 2.196 71.063 68.868 -0.002 0.000 1.123 7 T HN -0.097 nan 8.240 nan 0.000 0.512 8 E N 0.778 121.009 120.200 0.053 0.000 2.199 8 E HA 0.508 4.862 4.350 0.006 0.000 0.269 8 E C -0.758 175.885 176.600 0.070 0.000 0.899 8 E CA -0.764 55.675 56.400 0.065 0.000 0.772 8 E CB 2.234 31.958 29.700 0.040 0.000 1.155 8 E HN 0.566 nan 8.360 nan 0.000 0.408 9 I N 1.996 122.612 120.570 0.077 0.000 2.353 9 I HA 0.197 4.371 4.170 0.006 0.000 0.293 9 I C -0.323 175.813 176.117 0.032 0.000 0.992 9 I CA -0.648 60.686 61.300 0.058 0.000 1.268 9 I CB 1.034 39.059 38.000 0.042 0.000 1.387 9 I HN 0.428 nan 8.210 nan 0.000 0.478 10 C N 7.606 126.922 119.300 0.026 0.000 2.285 10 C HA 0.542 5.006 4.460 0.006 0.000 0.335 10 C C 0.019 175.017 174.990 0.013 0.000 1.267 10 C CA -0.388 58.641 59.018 0.018 0.000 1.762 10 C CB -0.386 27.364 27.740 0.017 0.000 2.365 10 C HN 0.455 nan 8.230 nan 0.000 0.527 11 I N 3.810 124.386 120.570 0.010 0.000 2.466 11 I HA 0.259 4.432 4.170 0.006 0.000 0.289 11 I C -0.371 175.751 176.117 0.008 0.000 1.026 11 I CA -0.140 61.165 61.300 0.008 0.000 1.078 11 I CB 1.688 39.691 38.000 0.005 0.000 1.249 11 I HN 0.560 nan 8.210 nan 0.000 0.429 12 D N 8.806 129.211 120.400 0.008 0.000 2.380 12 D HA 0.303 4.947 4.640 0.006 0.000 0.230 12 D C -1.798 174.506 176.300 0.007 0.000 1.154 12 D CA -2.011 51.992 54.000 0.005 0.000 0.859 12 D CB 1.976 42.777 40.800 0.002 0.000 1.045 12 D HN 0.167 nan 8.370 nan 0.000 0.495 13 P HA -0.093 nan 4.420 nan 0.000 0.223 13 P C 1.117 178.422 177.300 0.008 0.000 1.151 13 P CA 0.789 63.899 63.100 0.016 0.000 0.787 13 P CB 0.215 31.924 31.700 0.016 0.000 0.788 14 S N -0.844 114.851 115.700 -0.009 0.000 2.501 14 S HA -0.024 4.450 4.470 0.006 0.000 0.220 14 S C 0.518 175.086 174.600 -0.053 0.000 0.997 14 S CA 0.018 58.198 58.200 -0.034 0.000 0.919 14 S CB -0.784 62.398 63.200 -0.029 0.000 0.778 14 S HN 0.257 nan 8.310 nan 0.000 0.523 15 E N 0.307 120.489 120.200 -0.029 0.000 2.642 15 E HA 0.664 5.018 4.350 0.006 0.000 0.284 15 E C -0.832 175.766 176.600 -0.003 0.000 1.039 15 E CA -0.526 55.858 56.400 -0.027 0.000 0.777 15 E CB 0.933 30.619 29.700 -0.024 0.000 1.473 15 E HN 0.080 nan 8.360 nan 0.000 0.388 16 S N 1.367 117.074 115.700 0.011 0.000 2.547 16 S HA 0.214 4.688 4.470 0.006 0.000 0.270 16 S C -0.034 174.597 174.600 0.053 0.000 1.150 16 S CA -0.563 57.654 58.200 0.028 0.000 0.850 16 S CB 1.916 65.135 63.200 0.030 0.000 1.118 16 S HN 0.550 nan 8.310 nan 0.000 0.461 17 V N 4.584 124.525 119.914 0.045 0.000 3.305 17 V HA 0.030 4.154 4.120 0.006 0.000 0.269 17 V C 1.902 178.031 176.094 0.057 0.000 1.157 17 V CA 1.793 64.126 62.300 0.055 0.000 1.157 17 V CB -0.676 31.169 31.823 0.037 0.000 0.772 17 V HN 0.799 nan 8.190 nan 0.000 0.498 18 L N 0.526 121.781 121.223 0.052 0.000 2.079 18 L HA -0.196 4.147 4.340 0.006 0.000 0.210 18 L C 2.265 179.169 176.870 0.057 0.000 1.081 18 L CA 2.787 57.651 54.840 0.040 0.000 0.752 18 L CB -0.985 41.093 42.059 0.031 0.000 0.896 18 L HN 0.658 nan 8.230 nan 0.000 0.433 19 H N -1.172 117.897 119.070 -0.003 0.000 2.290 19 H HA -0.225 4.332 4.556 0.003 0.000 0.298 19 H C 2.026 177.355 175.328 0.001 0.000 1.087 19 H CA 2.507 58.554 56.048 -0.001 0.000 1.291 19 H CB -0.279 29.484 29.762 0.001 0.000 1.369 19 H HN 0.340 nan 8.280 nan 0.000 0.492 20 L N -0.079 121.183 121.223 0.065 0.000 2.017 20 L HA -0.127 4.216 4.340 0.006 0.000 0.208 20 L C 1.981 178.828 176.870 -0.038 0.000 1.073 20 L CA 1.387 56.228 54.840 0.002 0.000 0.745 20 L CB -0.946 41.148 42.059 0.058 0.000 0.894 20 L HN 0.342 nan 8.230 nan 0.000 0.432 21 L N 0.109 121.324 121.223 -0.015 0.000 2.129 21 L HA -0.155 4.189 4.340 0.006 0.000 0.212 21 L C 2.472 179.314 176.870 -0.047 0.000 1.087 21 L CA 1.984 56.811 54.840 -0.021 0.000 0.757 21 L CB -2.281 39.772 42.059 -0.010 0.000 0.896 21 L HN 0.527 nan 8.230 nan 0.000 0.434 22 G N -1.112 107.643 108.800 -0.075 0.000 2.551 22 G HA2 -0.126 3.838 3.960 0.006 0.000 0.216 22 G HA3 -0.126 3.838 3.960 0.006 0.000 0.216 22 G C 0.936 175.763 174.900 -0.122 0.000 1.137 22 G CA -0.251 44.793 45.100 -0.095 0.000 0.798 22 G HN 0.288 nan 8.290 nan 0.000 0.536 23 K N 0.940 121.251 120.400 -0.148 0.000 2.469 23 K HA 0.075 4.399 4.320 0.006 0.000 0.274 23 K C 0.420 176.962 176.600 -0.096 0.000 0.983 23 K CA -0.139 56.069 56.287 -0.132 0.000 0.974 23 K CB 0.731 33.161 32.500 -0.116 0.000 0.913 23 K HN 0.064 nan 8.250 nan 0.000 0.493 24 K N 2.162 122.491 120.400 -0.119 0.000 2.530 24 K HA -0.195 4.128 4.320 0.006 0.000 0.280 24 K C -0.499 176.030 176.600 -0.118 0.000 1.004 24 K CA 0.871 57.013 56.287 -0.242 0.000 1.071 24 K CB -0.004 32.304 32.500 -0.319 0.000 0.876 24 K HN 0.629 nan 8.250 nan 0.000 0.487 25 Y N -0.753 119.517 120.300 -0.051 0.000 4.539 25 Y HA -0.376 4.176 4.550 0.003 0.000 0.310 25 Y C 0.888 176.754 175.900 -0.056 0.000 1.063 25 Y CA 0.930 58.996 58.100 -0.055 0.000 1.767 25 Y CB -1.814 36.609 38.460 -0.062 0.000 0.963 25 Y HN 0.635 nan 8.280 nan 0.000 0.425 29 I N 1.183 121.757 120.570 0.008 0.000 2.142 29 I HA -0.295 3.879 4.170 0.006 0.000 0.240 29 I C 2.340 178.442 176.117 -0.025 0.000 1.078 29 I CA 2.005 63.283 61.300 -0.036 0.000 1.343 29 I CB -0.101 37.868 38.000 -0.051 0.000 1.046 29 I HN 0.206 nan 8.210 nan 0.000 0.405 30 I N 0.187 120.752 120.570 -0.008 0.000 2.194 30 I HA -0.329 3.844 4.170 0.006 0.000 0.246 30 I C 2.614 178.731 176.117 -0.000 0.000 1.093 30 I CA 1.457 62.757 61.300 -0.000 0.000 1.355 30 I CB -0.412 37.590 38.000 0.005 0.000 1.046 30 I HN 0.188 nan 8.210 nan 0.000 0.413 31 S N 0.269 115.968 115.700 -0.001 0.000 2.356 31 S HA -0.130 4.343 4.470 0.006 0.000 0.223 31 S C 2.081 176.678 174.600 -0.004 0.000 1.032 31 S CA 1.243 59.443 58.200 -0.000 0.000 1.005 31 S CB -0.342 62.858 63.200 0.001 0.000 0.867 31 S HN 0.231 nan 8.310 nan 0.000 0.449 32 V N 2.002 121.908 119.914 -0.013 0.000 2.515 32 V HA -0.072 4.052 4.120 0.006 0.000 0.250 32 V C 2.058 178.143 176.094 -0.015 0.000 1.058 32 V CA 1.216 63.504 62.300 -0.020 0.000 1.064 32 V CB -0.659 31.139 31.823 -0.041 0.000 0.675 32 V HN 0.414 nan 8.190 nan 0.000 0.461 33 L N 0.415 121.631 121.223 -0.012 0.000 2.353 33 L HA -0.061 4.283 4.340 0.006 0.000 0.220 33 L C 2.151 179.031 176.870 0.015 0.000 1.133 33 L CA 1.364 56.208 54.840 0.006 0.000 0.798 33 L CB -0.539 41.529 42.059 0.015 0.000 0.922 33 L HN 0.482 nan 8.230 nan 0.000 0.445 34 G N -1.554 107.252 108.800 0.010 0.000 3.189 34 G HA2 0.008 3.972 3.960 0.006 0.000 0.225 34 G HA3 0.008 3.972 3.960 0.006 0.000 0.225 34 G C 0.475 175.380 174.900 0.009 0.000 1.159 34 G CA -0.344 44.763 45.100 0.012 0.000 0.763 34 G HN 0.171 nan 8.290 nan 0.000 0.549 35 N N 0.746 119.449 118.700 0.006 0.000 2.364 35 N HA 0.464 5.208 4.740 0.006 0.000 0.264 35 N C 1.201 176.715 175.510 0.007 0.000 1.263 35 N CA 0.699 53.752 53.050 0.004 0.000 0.959 35 N CB 0.355 38.841 38.487 -0.001 0.000 1.204 35 N HN 0.312 nan 8.380 nan 0.000 0.550 36 G N -0.235 108.569 108.800 0.006 0.000 2.649 36 G HA2 -0.256 3.708 3.960 0.006 0.000 0.281 36 G HA3 -0.256 3.708 3.960 0.006 0.000 0.281 36 G C 0.008 174.914 174.900 0.010 0.000 1.325 36 G CA 0.493 45.597 45.100 0.008 0.000 0.916 36 G HN 0.551 nan 8.290 nan 0.000 0.562 37 S N -0.512 115.194 115.700 0.011 0.000 2.701 37 S HA 0.509 4.982 4.470 0.006 0.000 0.242 37 S C 0.423 175.030 174.600 0.013 0.000 1.025 37 S CA 0.931 59.137 58.200 0.011 0.000 1.016 37 S CB 0.690 63.895 63.200 0.009 0.000 0.977 37 S HN 1.787 nan 8.310 nan 0.000 0.546 38 T N -0.243 114.321 114.554 0.016 0.000 2.894 38 T HA 0.551 4.904 4.350 0.006 0.000 0.309 38 T C -0.780 173.935 174.700 0.026 0.000 1.208 38 T CA -1.031 61.080 62.100 0.018 0.000 1.016 38 T CB 1.467 70.345 68.868 0.017 0.000 1.192 38 T HN 0.048 nan 8.240 nan 0.000 0.491 39 R N 1.473 121.989 120.500 0.027 0.000 2.640 39 R HA 0.201 4.545 4.340 0.006 0.000 0.270 39 R C 0.198 176.532 176.300 0.057 0.000 1.024 39 R CA 0.041 56.165 56.100 0.040 0.000 1.085 39 R CB 0.271 30.586 30.300 0.025 0.000 0.963 39 R HN 0.614 nan 8.270 nan 0.000 0.426 40 Q N 1.945 121.799 119.800 0.090 0.000 2.245 40 Q HA 0.163 4.507 4.340 0.006 0.000 0.256 40 Q C -0.290 175.827 176.000 0.195 0.000 0.942 40 Q CA -1.016 54.850 55.803 0.104 0.000 0.896 40 Q CB 1.596 30.378 28.738 0.073 0.000 1.272 40 Q HN 0.572 nan 8.270 nan 0.000 0.442 41 N N 0.231 119.037 118.700 0.176 0.000 2.405 41 N HA 0.053 4.797 4.740 0.006 0.000 0.269 41 N C -0.046 175.641 175.510 0.295 0.000 1.249 41 N CA -0.559 52.657 53.050 0.276 0.000 0.974 41 N CB 0.354 38.952 38.487 0.184 0.000 1.204 41 N HN 0.613 nan 8.380 nan 0.000 0.565 42 F N 0.073 120.137 119.950 0.189 0.000 2.186 42 F HA -0.048 4.482 4.527 0.004 0.000 0.299 42 F C 1.541 177.323 175.800 -0.030 0.000 1.090 42 F CA 1.346 59.351 58.000 0.008 0.000 1.307 42 F CB -0.136 38.889 39.000 0.041 0.000 1.019 42 F HN 0.374 nan 8.300 nan 0.000 0.489 43 N N 0.643 119.481 118.700 0.229 0.000 2.188 43 N HA -0.174 4.570 4.740 0.006 0.000 0.184 43 N C 1.417 176.920 175.510 -0.012 0.000 1.018 43 N CA 1.491 54.599 53.050 0.096 0.000 0.858 43 N CB -0.709 37.847 38.487 0.114 0.000 0.989 43 N HN 0.339 nan 8.380 nan 0.000 0.426 44 D N 0.996 121.399 120.400 0.006 0.000 2.104 44 D HA -0.085 4.559 4.640 0.006 0.000 0.194 44 D C 2.123 178.377 176.300 -0.078 0.000 0.994 44 D CA 0.683 54.672 54.000 -0.018 0.000 0.830 44 D CB -0.234 40.574 40.800 0.014 0.000 0.959 44 D HN 0.286 nan 8.370 nan 0.000 0.452 45 I N 0.539 121.025 120.570 -0.140 0.000 2.142 45 I HA -0.224 3.949 4.170 0.006 0.000 0.240 45 I C 2.688 178.642 176.117 -0.271 0.000 1.078 45 I CA 0.889 62.056 61.300 -0.222 0.000 1.343 45 I CB -0.227 37.568 38.000 -0.343 0.000 1.046 45 I HN -0.088 nan 8.210 nan 0.000 0.405 46 R N 0.802 121.080 120.500 -0.369 0.000 2.091 46 R HA -0.168 4.176 4.340 0.006 0.000 0.238 46 R C 2.330 178.517 176.300 -0.187 0.000 1.136 46 R CA 1.968 57.867 56.100 -0.335 0.000 0.959 46 R CB -0.161 29.930 30.300 -0.348 0.000 0.856 46 R HN 0.220 nan 8.270 nan 0.000 0.437 47 S N 0.062 115.687 115.700 -0.125 0.000 2.419 47 S HA -0.098 4.376 4.470 0.006 0.000 0.233 47 S C 1.700 176.259 174.600 -0.068 0.000 1.016 47 S CA 1.353 59.508 58.200 -0.075 0.000 0.974 47 S CB 0.013 63.186 63.200 -0.045 0.000 0.786 47 S HN 0.607 nan 8.310 nan 0.000 0.492 48 S N 0.419 116.069 115.700 -0.082 0.000 2.558 48 S HA 0.261 4.735 4.470 0.006 0.000 0.217 48 S C 0.488 175.053 174.600 -0.059 0.000 0.975 48 S CA -0.120 58.043 58.200 -0.061 0.000 0.912 48 S CB -0.323 62.843 63.200 -0.057 0.000 0.776 48 S HN 0.416 nan 8.310 nan 0.000 0.526 49 I N 2.502 123.020 120.570 -0.087 0.000 2.697 49 I HA 0.363 4.537 4.170 0.006 0.000 0.279 49 I C -2.883 173.195 176.117 -0.066 0.000 1.171 49 I CA -2.428 58.833 61.300 -0.065 0.000 1.135 49 I CB 1.161 39.097 38.000 -0.106 0.000 1.445 49 I HN -0.115 nan 8.210 nan 0.000 0.541 50 P HA -0.001 nan 4.420 nan 0.000 0.261 50 P C 1.104 178.408 177.300 0.006 0.000 1.173 50 P CA 1.064 64.154 63.100 -0.017 0.000 0.760 50 P CB 0.572 32.272 31.700 0.000 0.000 0.783 51 G N 3.075 111.861 108.800 -0.023 0.000 2.225 51 G HA2 -0.300 3.663 3.960 0.006 0.000 0.254 51 G HA3 -0.300 3.663 3.960 0.006 0.000 0.254 51 G C 0.322 175.165 174.900 -0.094 0.000 0.988 51 G CA -0.189 44.907 45.100 -0.006 0.000 0.625 51 G HN 0.613 nan 8.290 nan 0.000 0.527 52 I N 2.836 123.217 120.570 -0.316 0.000 2.648 52 I HA 0.395 4.568 4.170 0.006 0.000 0.284 52 I C 1.273 177.201 176.117 -0.315 0.000 1.153 52 I CA 0.366 61.276 61.300 -0.649 0.000 1.426 52 I CB 0.701 38.146 38.000 -0.925 0.000 1.381 52 I HN 0.461 nan 8.210 nan 0.000 0.571 53 S N 4.297 119.860 115.700 -0.228 0.000 2.617 53 S HA 0.202 4.675 4.470 0.006 0.000 0.269 53 S C 1.002 175.567 174.600 -0.058 0.000 1.292 53 S CA -0.526 57.619 58.200 -0.093 0.000 1.010 53 S CB 1.723 64.903 63.200 -0.033 0.000 0.944 53 S HN 0.720 nan 8.310 nan 0.000 0.536 54 S N 1.600 117.328 115.700 0.046 0.000 2.370 54 S HA -0.114 4.360 4.470 0.006 0.000 0.226 54 S C 1.960 176.672 174.600 0.187 0.000 1.033 54 S CA 1.851 60.182 58.200 0.219 0.000 1.011 54 S CB -0.916 62.417 63.200 0.222 0.000 0.852 54 S HN 0.874 nan 8.310 nan 0.000 0.457 55 T N 2.761 117.363 114.554 0.079 0.000 2.652 55 T HA -0.037 4.317 4.350 0.006 0.000 0.267 55 T C 1.742 176.474 174.700 0.052 0.000 1.039 55 T CA 1.083 63.217 62.100 0.057 0.000 1.153 55 T CB -0.306 68.582 68.868 0.033 0.000 0.863 55 T HN 0.216 nan 8.240 nan 0.000 0.428 56 I N 0.922 121.503 120.570 0.018 0.000 2.252 56 I HA -0.057 4.116 4.170 0.006 0.000 0.245 56 I C 2.341 178.447 176.117 -0.019 0.000 1.102 56 I CA 0.938 62.242 61.300 0.007 0.000 1.385 56 I CB -1.342 36.660 38.000 0.002 0.000 1.064 56 I HN 0.218 nan 8.210 nan 0.000 0.414 57 L N 0.566 121.745 121.223 -0.073 0.000 2.046 57 L HA -0.192 4.152 4.340 0.006 0.000 0.208 57 L C 2.761 179.640 176.870 0.016 0.000 1.077 57 L CA 2.029 56.783 54.840 -0.143 0.000 0.747 57 L CB -0.835 40.983 42.059 -0.401 0.000 0.896 57 L HN 0.164 nan 8.230 nan 0.000 0.432 58 S N -0.852 114.972 115.700 0.207 0.000 2.368 58 S HA -0.175 4.298 4.470 0.006 0.000 0.225 58 S C 2.184 176.846 174.600 0.104 0.000 1.030 58 S CA 1.174 59.513 58.200 0.231 0.000 0.999 58 S CB -0.208 63.087 63.200 0.159 0.000 0.844 58 S HN 0.532 nan 8.310 nan 0.000 0.459 59 R N 0.197 120.739 120.500 0.071 0.000 2.075 59 R HA 0.093 4.437 4.340 0.006 0.000 0.232 59 R C 2.634 178.962 176.300 0.047 0.000 1.126 59 R CA 1.081 57.213 56.100 0.054 0.000 0.963 59 R CB -0.200 30.128 30.300 0.047 0.000 0.858 59 R HN 0.286 nan 8.270 nan 0.000 0.435 60 R N 0.693 121.213 120.500 0.033 0.000 2.092 60 R HA -0.018 4.326 4.340 0.006 0.000 0.231 60 R C 2.244 178.555 176.300 0.019 0.000 1.119 60 R CA 1.011 57.125 56.100 0.024 0.000 0.970 60 R CB -0.527 29.780 30.300 0.012 0.000 0.864 60 R HN 0.303 nan 8.270 nan 0.000 0.440 61 I N 1.063 121.638 120.570 0.009 0.000 2.226 61 I HA -0.298 3.875 4.170 0.006 0.000 0.245 61 I C 2.682 178.842 176.117 0.072 0.000 1.100 61 I CA 1.308 62.619 61.300 0.019 0.000 1.374 61 I CB -0.283 37.700 38.000 -0.029 0.000 1.057 61 I HN 0.172 nan 8.210 nan 0.000 0.413 62 K N 0.837 121.283 120.400 0.076 0.000 2.057 62 K HA -0.231 4.092 4.320 0.006 0.000 0.207 62 K C 1.602 178.239 176.600 0.062 0.000 1.049 62 K CA 1.906 58.239 56.287 0.076 0.000 0.931 62 K CB -0.028 32.511 32.500 0.066 0.000 0.714 62 K HN 0.229 nan 8.250 nan 0.000 0.440 63 D N 0.825 121.257 120.400 0.054 0.000 2.144 63 D HA -0.109 4.535 4.640 0.006 0.000 0.200 63 D C 2.008 178.338 176.300 0.050 0.000 0.978 63 D CA 0.838 54.869 54.000 0.052 0.000 0.833 63 D CB -0.044 40.787 40.800 0.053 0.000 0.961 63 D HN 0.234 nan 8.370 nan 0.000 0.470 64 L N 0.378 121.629 121.223 0.048 0.000 2.093 64 L HA -0.092 4.252 4.340 0.006 0.000 0.208 64 L C 2.459 179.362 176.870 0.055 0.000 1.085 64 L CA 0.602 55.469 54.840 0.046 0.000 0.755 64 L CB -0.193 41.890 42.059 0.039 0.000 0.904 64 L HN 0.002 nan 8.230 nan 0.000 0.435 65 I N -0.220 120.391 120.570 0.069 0.000 2.179 65 I HA -0.293 3.881 4.170 0.006 0.000 0.242 65 I C 2.043 178.191 176.117 0.052 0.000 1.088 65 I CA 1.228 62.570 61.300 0.070 0.000 1.357 65 I CB -0.397 37.656 38.000 0.089 0.000 1.051 65 I HN 0.250 nan 8.210 nan 0.000 0.409 66 D N 0.532 120.961 120.400 0.049 0.000 2.182 66 D HA -0.147 4.497 4.640 0.006 0.000 0.201 66 D C 2.217 178.538 176.300 0.035 0.000 0.986 66 D CA 1.746 55.770 54.000 0.039 0.000 0.847 66 D CB -0.194 40.629 40.800 0.039 0.000 0.942 66 D HN 0.361 nan 8.370 nan 0.000 0.467 67 S N -1.208 114.515 115.700 0.038 0.000 2.593 67 S HA 0.282 4.756 4.470 0.006 0.000 0.217 67 S C 1.672 176.291 174.600 0.031 0.000 0.966 67 S CA 0.490 58.710 58.200 0.034 0.000 0.914 67 S CB 0.311 63.533 63.200 0.037 0.000 0.776 67 S HN 0.304 nan 8.310 nan 0.000 0.523 68 G N 1.115 109.935 108.800 0.033 0.000 2.143 68 G HA2 -0.230 3.734 3.960 0.006 0.000 0.248 68 G HA3 -0.230 3.734 3.960 0.006 0.000 0.248 68 G C 0.439 175.358 174.900 0.032 0.000 0.991 68 G CA 0.526 45.645 45.100 0.031 0.000 0.689 68 G HN 0.543 nan 8.290 nan 0.000 0.522 69 L N -1.200 120.044 121.223 0.036 0.000 2.463 69 L HA 0.354 4.698 4.340 0.006 0.000 0.219 69 L C 0.836 177.732 176.870 0.043 0.000 1.088 69 L CA 0.401 55.262 54.840 0.034 0.000 0.849 69 L CB 0.319 42.396 42.059 0.031 0.000 1.012 69 L HN 0.158 nan 8.230 nan 0.000 0.468 70 V N -0.022 119.925 119.914 0.056 0.000 2.876 70 V HA 0.342 4.466 4.120 0.006 0.000 0.312 70 V C -1.123 175.023 176.094 0.086 0.000 1.085 70 V CA -0.682 61.666 62.300 0.080 0.000 0.945 70 V CB 2.421 34.303 31.823 0.098 0.000 1.017 70 V HN 0.239 nan 8.190 nan 0.000 0.428 71 E N 2.299 122.553 120.200 0.090 0.000 2.317 71 E HA 0.665 5.019 4.350 0.006 0.000 0.270 71 E C -0.777 175.853 176.600 0.049 0.000 0.885 71 E CA -1.002 55.436 56.400 0.064 0.000 0.760 71 E CB 1.993 31.710 29.700 0.028 0.000 1.227 71 E HN 0.549 nan 8.360 nan 0.000 0.434 72 R N 1.818 122.308 120.500 -0.017 0.000 2.346 72 R HA 0.406 4.749 4.340 0.006 0.000 0.311 72 R C -0.697 175.490 176.300 -0.187 0.000 0.983 72 R CA -0.784 55.179 56.100 -0.229 0.000 0.880 72 R CB 1.062 31.231 30.300 -0.218 0.000 1.100 72 R HN 0.706 nan 8.270 nan 0.000 0.453 73 R N 2.643 123.001 120.500 -0.236 0.000 2.295 73 R HA 0.245 4.589 4.340 0.006 0.000 0.324 73 R C -1.188 175.016 176.300 -0.159 0.000 0.968 73 R CA -0.352 55.661 56.100 -0.146 0.000 0.837 73 R CB 1.366 31.604 30.300 -0.103 0.000 1.133 73 R HN 0.587 nan 8.270 nan 0.000 0.450 74 S N 2.564 118.199 115.700 -0.109 0.000 2.423 74 S HA 0.419 4.893 4.470 0.006 0.000 0.317 74 S C 0.058 174.623 174.600 -0.059 0.000 1.065 74 S CA -0.627 57.520 58.200 -0.088 0.000 1.111 74 S CB 1.631 64.790 63.200 -0.067 0.000 0.968 74 S HN 0.842 nan 8.310 nan 0.000 0.474 75 G N 1.469 110.237 108.800 -0.054 0.000 3.234 75 G HA2 0.276 4.239 3.960 0.006 0.000 0.159 75 G HA3 0.276 4.239 3.960 0.006 0.000 0.159 75 G C 0.363 175.246 174.900 -0.027 0.000 1.175 75 G CA -0.437 44.642 45.100 -0.035 0.000 0.900 75 G HN 0.532 nan 8.290 nan 0.000 0.621 76 Q N -0.673 119.116 119.800 -0.019 0.000 2.224 76 Q HA 0.065 4.408 4.340 0.006 0.000 0.203 76 Q C 0.944 176.937 176.000 -0.012 0.000 0.970 76 Q CA 0.900 56.695 55.803 -0.014 0.000 0.865 76 Q CB -0.222 28.511 28.738 -0.009 0.000 0.922 76 Q HN 0.557 nan 8.270 nan 0.000 0.445 77 I N -3.775 116.786 120.570 -0.014 0.000 2.957 77 I HA 0.474 4.647 4.170 0.006 0.000 0.310 77 I C -0.681 175.416 176.117 -0.033 0.000 1.063 77 I CA -1.086 60.208 61.300 -0.010 0.000 1.033 77 I CB 2.411 40.414 38.000 0.005 0.000 1.230 77 I HN -0.379 nan 8.210 nan 0.000 0.447 78 T N 2.499 117.033 114.554 -0.034 0.000 2.771 78 T HA 0.589 4.943 4.350 0.006 0.000 0.281 78 T C -0.058 174.566 174.700 -0.126 0.000 0.982 78 T CA -0.396 61.639 62.100 -0.109 0.000 0.978 78 T CB 1.151 69.962 68.868 -0.095 0.000 0.930 78 T HN 0.900 nan 8.240 nan 0.000 0.447 79 T N 0.590 114.987 114.554 -0.261 0.000 2.865 79 T HA 0.769 5.123 4.350 0.006 0.000 0.294 79 T C -1.510 172.946 174.700 -0.407 0.000 1.119 79 T CA -0.854 61.148 62.100 -0.163 0.000 1.007 79 T CB 1.252 70.103 68.868 -0.029 0.000 1.225 79 T HN 0.445 nan 8.240 nan 0.000 0.515 80 Y N -0.652 119.671 120.300 0.037 0.000 2.512 80 Y HA 0.788 5.342 4.550 0.007 0.000 0.348 80 Y C 0.115 176.026 175.900 0.018 0.000 0.990 80 Y CA -1.023 57.096 58.100 0.032 0.000 1.033 80 Y CB 2.513 40.997 38.460 0.039 0.000 1.259 80 Y HN 1.210 nan 8.280 nan 0.000 0.461 81 A N 1.847 124.758 122.820 0.152 0.000 2.606 81 A HA 0.712 5.036 4.320 0.006 0.000 0.293 81 A C -1.787 175.844 177.584 0.078 0.000 1.082 81 A CA -0.870 51.221 52.037 0.090 0.000 0.685 81 A CB 1.163 20.193 19.000 0.050 0.000 1.284 81 A HN 0.732 nan 8.150 nan 0.000 0.408 82 L N 1.894 123.151 121.223 0.055 0.000 2.426 82 L HA 0.343 4.686 4.340 0.006 0.000 0.271 82 L C 1.461 178.353 176.870 0.036 0.000 1.169 82 L CA -0.176 54.691 54.840 0.044 0.000 0.836 82 L CB 1.042 43.120 42.059 0.032 0.000 1.112 82 L HN 0.992 nan 8.230 nan 0.000 0.465 83 T N -1.847 112.728 114.554 0.035 0.000 2.754 83 T HA 0.038 4.392 4.350 0.006 0.000 0.286 83 T C 0.998 175.712 174.700 0.023 0.000 0.997 83 T CA -0.417 61.699 62.100 0.027 0.000 0.982 83 T CB 0.962 69.847 68.868 0.027 0.000 1.027 83 T HN 0.749 nan 8.240 nan 0.000 0.529 84 E N 0.506 120.717 120.200 0.019 0.000 2.070 84 E HA -0.232 4.121 4.350 0.006 0.000 0.197 84 E C 2.026 178.636 176.600 0.018 0.000 1.004 84 E CA 1.531 57.941 56.400 0.017 0.000 0.805 84 E CB -0.144 29.565 29.700 0.015 0.000 0.744 84 E HN 0.692 nan 8.360 nan 0.000 0.451 85 K N 0.222 120.633 120.400 0.019 0.000 2.057 85 K HA -0.040 4.283 4.320 0.006 0.000 0.207 85 K C 1.312 177.924 176.600 0.019 0.000 1.049 85 K CA 0.799 57.097 56.287 0.019 0.000 0.931 85 K CB -0.391 32.121 32.500 0.020 0.000 0.714 85 K HN 0.160 nan 8.250 nan 0.000 0.440 89 V N 2.543 122.464 119.914 0.012 0.000 2.332 89 V HA -0.188 3.936 4.120 0.006 0.000 0.248 89 V C 2.574 178.672 176.094 0.007 0.000 1.055 89 V CA 2.279 64.585 62.300 0.009 0.000 1.038 89 V CB -0.433 31.396 31.823 0.010 0.000 0.651 89 V HN 0.296 nan 8.190 nan 0.000 0.450 90 R N 0.110 120.616 120.500 0.010 0.000 2.081 90 R HA -0.167 4.177 4.340 0.006 0.000 0.235 90 R C 2.255 178.560 176.300 0.009 0.000 1.131 90 R CA 1.748 57.854 56.100 0.009 0.000 0.960 90 R CB -0.263 30.043 30.300 0.010 0.000 0.856 90 R HN 0.531 nan 8.270 nan 0.000 0.436 91 N N 0.384 119.091 118.700 0.011 0.000 2.104 91 N HA -0.166 4.578 4.740 0.006 0.000 0.190 91 N C 1.774 177.291 175.510 0.011 0.000 1.024 91 N CA 2.031 55.089 53.050 0.012 0.000 0.853 91 N CB -0.355 38.140 38.487 0.014 0.000 1.008 91 N HN 0.346 nan 8.380 nan 0.000 0.424 92 S N -0.305 115.400 115.700 0.008 0.000 2.461 92 S HA 0.029 4.502 4.470 0.006 0.000 0.228 92 S C 1.031 175.630 174.600 -0.002 0.000 1.005 92 S CA -0.051 58.150 58.200 0.001 0.000 0.942 92 S CB -0.221 62.976 63.200 -0.005 0.000 0.776 92 S HN 0.109 nan 8.310 nan 0.000 0.514 96 L N 0.411 121.660 121.223 0.043 0.000 2.027 96 L HA 0.039 4.383 4.340 0.006 0.000 0.206 96 L C 1.905 178.818 176.870 0.071 0.000 1.074 96 L CA 1.792 56.669 54.840 0.061 0.000 0.745 96 L CB -0.836 41.239 42.059 0.026 0.000 0.898 96 L HN 0.025 nan 8.230 nan 0.000 0.433 97 L N -0.793 120.454 121.223 0.039 0.000 2.083 97 L HA -0.238 4.105 4.340 0.006 0.000 0.209 97 L C 2.667 179.555 176.870 0.030 0.000 1.083 97 L CA 1.655 56.509 54.840 0.023 0.000 0.752 97 L CB -0.716 41.348 42.059 0.010 0.000 0.899 97 L HN 0.498 nan 8.230 nan 0.000 0.433 98 Q N -0.366 119.464 119.800 0.050 0.000 2.077 98 Q HA -0.298 4.046 4.340 0.006 0.000 0.206 98 Q C 2.319 178.374 176.000 0.091 0.000 0.989 98 Q CA 2.201 58.039 55.803 0.060 0.000 0.853 98 Q CB -0.288 28.490 28.738 0.067 0.000 0.907 98 Q HN 0.462 nan 8.270 nan 0.000 0.418 99 Y N 0.647 120.942 120.300 -0.009 0.000 2.242 99 Y HA -0.131 4.423 4.550 0.006 0.000 0.291 99 Y C 1.856 177.750 175.900 -0.011 0.000 1.137 99 Y CA 1.232 59.327 58.100 -0.009 0.000 1.181 99 Y CB -0.206 38.248 38.460 -0.009 0.000 0.989 99 Y HN 0.143 nan 8.280 nan 0.000 0.527 100 I N -0.991 119.540 120.570 -0.065 0.000 2.194 100 I HA -0.399 3.775 4.170 0.006 0.000 0.246 100 I C 2.770 178.792 176.117 -0.159 0.000 1.093 100 I CA 1.876 63.094 61.300 -0.137 0.000 1.355 100 I CB -0.637 37.332 38.000 -0.051 0.000 1.046 100 I HN 0.215 nan 8.210 nan 0.000 0.413 101 S N 0.248 115.888 115.700 -0.099 0.000 2.368 101 S HA -0.143 4.331 4.470 0.006 0.000 0.225 101 S C 2.070 176.600 174.600 -0.117 0.000 1.030 101 S CA 1.448 59.599 58.200 -0.082 0.000 0.999 101 S CB -0.225 62.951 63.200 -0.039 0.000 0.844 101 S HN 0.245 nan 8.310 nan 0.000 0.459 102 V N 2.178 121.994 119.914 -0.163 0.000 2.295 102 V HA -0.152 3.972 4.120 0.006 0.000 0.246 102 V C 2.427 178.366 176.094 -0.259 0.000 1.049 102 V CA 1.938 64.127 62.300 -0.185 0.000 1.024 102 V CB -0.755 30.968 31.823 -0.166 0.000 0.648 102 V HN 0.483 nan 8.190 nan 0.000 0.447 103 L N -0.088 120.878 121.223 -0.429 0.000 2.043 103 L HA -0.233 4.111 4.340 0.006 0.000 0.212 103 L C 2.316 179.081 176.870 -0.175 0.000 1.075 103 L CA 1.648 56.293 54.840 -0.326 0.000 0.752 103 L CB -0.820 41.018 42.059 -0.368 0.000 0.891 103 L HN 0.350 nan 8.230 nan 0.000 0.432 104 D N -0.344 119.968 120.400 -0.148 0.000 2.263 104 D HA -0.122 4.522 4.640 0.006 0.000 0.208 104 D C 2.254 178.510 176.300 -0.074 0.000 0.971 104 D CA 0.768 54.711 54.000 -0.094 0.000 0.867 104 D CB -0.079 40.674 40.800 -0.079 0.000 0.929 104 D HN 0.200 nan 8.370 nan 0.000 0.492 105 R N 0.300 120.753 120.500 -0.079 0.000 2.240 105 R HA 0.133 4.477 4.340 0.006 0.000 0.203 105 R C 0.574 176.843 176.300 -0.051 0.000 1.011 105 R CA 0.045 56.111 56.100 -0.056 0.000 1.007 105 R CB -0.254 30.017 30.300 -0.049 0.000 0.911 105 R HN 0.296 nan 8.270 nan 0.000 0.468 106 N N 0.000 118.661 118.700 -0.065 0.000 1.763 106 N HA 0.000 4.744 4.740 0.006 0.000 0.220 106 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 106 N CB 0.000 38.467 38.487 -0.034 0.000 1.341 106 N HN 0.000 nan 8.380 nan 0.000 0.667