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 2zv3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMVVVIRND LGMGKGKMVA QGGHAIIEAF LDAKRKNPRA VDEWLREGQK DATA SEQUENCE KVVVKVNSEK ELIDIYNKAR SEGLPCSIIR DAXXXXXXXG TLTAVAIGPE DATA SEQUENCE KDEKIDKITG HLKLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.473 176.300 0.288 0.000 1.140 1 M CA 0.000 55.411 55.300 0.186 0.000 0.988 1 M CB 0.000 32.738 32.600 0.230 0.000 1.302 2 K N 0.812 121.320 120.400 0.180 0.000 2.615 2 K HA 0.826 5.146 4.320 0.000 0.000 0.291 2 K C -1.905 174.681 176.600 -0.024 0.000 1.017 2 K CA -1.070 55.356 56.287 0.232 0.000 0.882 2 K CB 2.794 35.401 32.500 0.177 0.000 1.522 2 K HN 0.760 nan 8.250 nan 0.000 0.412 3 M N 2.063 121.697 119.600 0.057 0.000 2.395 3 M HA 0.445 4.925 4.480 0.000 0.000 0.307 3 M C -1.846 174.476 176.300 0.037 0.000 1.091 3 M CA -0.856 54.400 55.300 -0.073 0.000 0.919 3 M CB 2.266 34.787 32.600 -0.132 0.000 1.662 3 M HN 0.508 nan 8.290 nan 0.000 0.440 4 V N 4.768 124.685 119.914 0.006 0.000 2.459 4 V HA 0.520 4.640 4.120 0.000 0.000 0.295 4 V C -0.669 175.439 176.094 0.022 0.000 1.029 4 V CA -0.708 61.606 62.300 0.022 0.000 0.874 4 V CB 1.860 33.688 31.823 0.009 0.000 0.985 4 V HN 0.705 nan 8.190 nan 0.000 0.438 5 V N 5.495 125.427 119.914 0.029 0.000 2.370 5 V HA 0.410 4.530 4.120 0.000 0.000 0.283 5 V C -0.160 175.942 176.094 0.015 0.000 1.023 5 V CA -0.618 61.698 62.300 0.026 0.000 0.857 5 V CB 1.713 33.554 31.823 0.031 0.000 0.985 5 V HN 0.601 nan 8.190 nan 0.000 0.443 6 V N 6.272 126.196 119.914 0.016 0.000 2.333 6 V HA 0.442 4.562 4.120 0.000 0.000 0.274 6 V C -0.072 176.026 176.094 0.006 0.000 1.028 6 V CA -0.379 61.926 62.300 0.008 0.000 0.851 6 V CB 1.133 32.967 31.823 0.017 0.000 1.000 6 V HN 0.574 nan 8.190 nan 0.000 0.456 7 I N 4.714 125.283 120.570 -0.000 0.000 2.377 7 I HA 0.473 4.643 4.170 0.000 0.000 0.293 7 I C 0.590 176.706 176.117 -0.003 0.000 0.987 7 I CA -0.644 60.654 61.300 -0.002 0.000 1.185 7 I CB 1.737 39.733 38.000 -0.006 0.000 1.341 7 I HN 0.530 nan 8.210 nan 0.000 0.455 8 R N 3.429 123.929 120.500 -0.001 0.000 2.442 8 R HA 0.056 4.396 4.340 0.000 0.000 0.291 8 R C 0.555 176.855 176.300 -0.001 0.000 1.069 8 R CA 0.030 56.130 56.100 0.000 0.000 1.022 8 R CB 0.540 30.840 30.300 0.001 0.000 0.976 8 R HN 0.480 nan 8.270 nan 0.000 0.443 9 N N 1.153 119.853 118.700 -0.001 0.000 2.205 9 N HA -0.069 4.671 4.740 0.000 0.000 0.201 9 N C 0.286 175.797 175.510 0.000 0.000 1.128 9 N CA 0.187 53.236 53.050 -0.001 0.000 0.867 9 N CB 0.513 38.998 38.487 -0.002 0.000 0.996 9 N HN 0.590 nan 8.380 nan 0.000 0.503 10 D N -0.525 119.876 120.400 0.002 0.000 2.350 10 D HA -0.031 4.609 4.640 0.000 0.000 0.213 10 D C 1.367 177.668 176.300 0.002 0.000 1.031 10 D CA 0.119 54.120 54.000 0.003 0.000 0.861 10 D CB -0.032 40.771 40.800 0.005 0.000 0.926 10 D HN 0.303 nan 8.370 nan 0.000 0.520 11 L N 0.125 121.349 121.223 0.001 0.000 2.418 11 L HA 0.204 4.545 4.340 0.000 0.000 0.218 11 L C 1.575 178.445 176.870 0.001 0.000 1.125 11 L CA 0.638 55.479 54.840 0.001 0.000 0.835 11 L CB -0.185 41.874 42.059 0.001 0.000 0.953 11 L HN 0.235 nan 8.230 nan 0.000 0.454 12 G N 0.500 109.299 108.800 -0.000 0.000 2.176 12 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 12 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 12 G C 0.273 175.172 174.900 -0.002 0.000 1.024 12 G CA -0.112 44.987 45.100 -0.001 0.000 0.755 12 G HN 0.221 nan 8.290 nan 0.000 0.507 13 M N 0.764 120.362 119.600 -0.003 0.000 2.245 13 M HA 0.394 4.875 4.480 0.000 0.000 0.344 13 M C 1.472 177.768 176.300 -0.006 0.000 1.170 13 M CA 0.747 56.044 55.300 -0.004 0.000 1.135 13 M CB 0.483 33.080 32.600 -0.006 0.000 1.574 13 M HN 0.295 nan 8.290 nan 0.000 0.452 14 G N 2.057 110.853 108.800 -0.007 0.000 2.651 14 G HA2 0.149 4.109 3.960 0.000 0.000 0.260 14 G HA3 0.149 4.109 3.960 0.000 0.000 0.260 14 G C 0.487 175.380 174.900 -0.012 0.000 1.216 14 G CA -0.572 44.523 45.100 -0.008 0.000 0.913 14 G HN 0.827 nan 8.290 nan 0.000 0.535 15 K N 0.124 120.517 120.400 -0.012 0.000 2.032 15 K HA -0.115 4.205 4.320 0.000 0.000 0.209 15 K C 2.690 179.278 176.600 -0.020 0.000 1.048 15 K CA 1.426 57.704 56.287 -0.015 0.000 0.927 15 K CB -0.367 32.125 32.500 -0.013 0.000 0.712 15 K HN 0.501 nan 8.250 nan 0.000 0.441 16 G N 1.824 110.612 108.800 -0.019 0.000 2.440 16 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 16 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 16 G C 1.483 176.364 174.900 -0.033 0.000 1.154 16 G CA 0.918 46.004 45.100 -0.024 0.000 0.767 16 G HN 0.256 nan 8.290 nan 0.000 0.552 17 K N -0.369 120.015 120.400 -0.026 0.000 2.103 17 K HA 0.095 4.415 4.320 0.000 0.000 0.204 17 K C 2.599 179.172 176.600 -0.044 0.000 1.052 17 K CA 0.738 57.007 56.287 -0.030 0.000 0.945 17 K CB -0.188 32.304 32.500 -0.013 0.000 0.722 17 K HN 0.293 nan 8.250 nan 0.000 0.443 18 M N 0.285 119.864 119.600 -0.035 0.000 2.159 18 M HA -0.152 4.328 4.480 0.000 0.000 0.263 18 M C 2.033 178.300 176.300 -0.055 0.000 1.063 18 M CA 1.149 56.427 55.300 -0.037 0.000 1.110 18 M CB -0.038 32.548 32.600 -0.024 0.000 1.374 18 M HN -0.017 nan 8.290 nan 0.000 0.411 19 V N 0.334 120.213 119.914 -0.057 0.000 2.358 19 V HA -0.220 3.900 4.120 0.000 0.000 0.246 19 V C 2.644 178.666 176.094 -0.120 0.000 1.047 19 V CA 1.953 64.212 62.300 -0.068 0.000 1.035 19 V CB -1.278 30.514 31.823 -0.052 0.000 0.658 19 V HN 0.494 nan 8.190 nan 0.000 0.452 20 A N -0.685 122.043 122.820 -0.153 0.000 1.873 20 A HA -0.205 4.115 4.320 0.000 0.000 0.215 20 A C 2.222 179.484 177.584 -0.537 0.000 1.186 20 A CA 1.494 53.352 52.037 -0.298 0.000 0.616 20 A CB -0.439 18.437 19.000 -0.207 0.000 0.823 20 A HN 0.509 nan 8.150 nan 0.000 0.442 21 Q N -0.536 119.090 119.800 -0.290 0.000 2.046 21 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 21 Q C 2.267 178.199 176.000 -0.112 0.000 0.975 21 Q CA 1.619 57.318 55.803 -0.174 0.000 0.836 21 Q CB -1.110 27.608 28.738 -0.033 0.000 0.896 21 Q HN 0.637 nan 8.270 nan 0.000 0.428 22 G N 0.596 109.344 108.800 -0.086 0.000 2.442 22 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 22 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 22 G C 1.508 176.383 174.900 -0.043 0.000 1.141 22 G CA 1.037 46.113 45.100 -0.040 0.000 0.763 22 G HN 0.488 nan 8.290 nan 0.000 0.554 23 G N 0.169 108.898 108.800 -0.119 0.000 2.446 23 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 23 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 23 G C 1.626 176.516 174.900 -0.018 0.000 1.168 23 G CA 1.218 46.258 45.100 -0.100 0.000 0.771 23 G HN 0.493 nan 8.290 nan 0.000 0.551 24 H N 0.914 119.994 119.070 0.017 0.000 2.353 24 H HA 0.056 4.613 4.556 0.000 0.000 0.300 24 H C 2.913 178.257 175.328 0.026 0.000 1.090 24 H CA 1.097 57.157 56.048 0.019 0.000 1.327 24 H CB -0.825 28.941 29.762 0.007 0.000 1.383 24 H HN 0.388 nan 8.280 nan 0.000 0.508 25 A N 1.114 124.016 122.820 0.136 0.000 1.877 25 A HA -0.121 4.199 4.320 0.000 0.000 0.216 25 A C 2.698 180.334 177.584 0.087 0.000 1.186 25 A CA 1.417 53.506 52.037 0.087 0.000 0.620 25 A CB -0.844 18.189 19.000 0.054 0.000 0.822 25 A HN 0.286 nan 8.150 nan 0.000 0.443 26 I N -0.115 120.504 120.570 0.081 0.000 2.142 26 I HA -0.249 3.921 4.170 0.000 0.000 0.240 26 I C 2.271 178.471 176.117 0.139 0.000 1.078 26 I CA 1.011 62.368 61.300 0.095 0.000 1.343 26 I CB -0.285 37.764 38.000 0.081 0.000 1.046 26 I HN 0.253 nan 8.210 nan 0.000 0.405 27 I N 0.550 121.201 120.570 0.136 0.000 2.163 27 I HA -0.255 3.915 4.170 0.000 0.000 0.243 27 I C 2.605 178.850 176.117 0.214 0.000 1.085 27 I CA 1.668 63.079 61.300 0.185 0.000 1.347 27 I CB -1.193 36.898 38.000 0.151 0.000 1.044 27 I HN 0.318 nan 8.210 nan 0.000 0.408 28 E N 0.698 120.986 120.200 0.146 0.000 2.106 28 E HA -0.117 4.233 4.350 0.000 0.000 0.192 28 E C 2.295 178.950 176.600 0.092 0.000 0.984 28 E CA 1.343 57.806 56.400 0.106 0.000 0.806 28 E CB -0.171 29.574 29.700 0.076 0.000 0.750 28 E HN 0.463 nan 8.360 nan 0.000 0.458 29 A N 0.808 123.685 122.820 0.095 0.000 1.897 29 A HA -0.137 4.183 4.320 0.000 0.000 0.215 29 A C 2.070 179.679 177.584 0.042 0.000 1.181 29 A CA 1.027 53.093 52.037 0.050 0.000 0.620 29 A CB -0.767 18.248 19.000 0.027 0.000 0.821 29 A HN 0.274 nan 8.150 nan 0.000 0.443 30 F N 0.866 120.781 119.950 -0.058 0.000 2.095 30 F HA -0.186 4.341 4.527 0.000 0.000 0.298 30 F C 1.866 177.656 175.800 -0.017 0.000 1.104 30 F CA 1.887 59.852 58.000 -0.058 0.000 1.232 30 F CB -0.381 38.648 39.000 0.048 0.000 0.987 30 F HN 0.141 nan 8.300 nan 0.000 0.475 31 L N -0.081 121.125 121.223 -0.028 0.000 2.056 31 L HA -0.202 4.138 4.340 0.000 0.000 0.207 31 L C 2.213 178.994 176.870 -0.148 0.000 1.078 31 L CA 1.738 56.486 54.840 -0.154 0.000 0.749 31 L CB -0.868 41.201 42.059 0.016 0.000 0.901 31 L HN 0.168 nan 8.230 nan 0.000 0.433 32 D N 0.023 120.379 120.400 -0.074 0.000 2.097 32 D HA -0.186 4.454 4.640 0.000 0.000 0.195 32 D C 2.140 178.375 176.300 -0.108 0.000 0.989 32 D CA 1.468 55.430 54.000 -0.064 0.000 0.827 32 D CB 0.154 40.941 40.800 -0.022 0.000 0.966 32 D HN 0.260 nan 8.370 nan 0.000 0.456 33 A N 0.264 122.995 122.820 -0.149 0.000 1.873 33 A HA -0.149 4.172 4.320 0.000 0.000 0.215 33 A C 2.138 179.604 177.584 -0.197 0.000 1.186 33 A CA 1.685 53.622 52.037 -0.166 0.000 0.616 33 A CB -0.613 18.271 19.000 -0.194 0.000 0.823 33 A HN 0.211 nan 8.150 nan 0.000 0.442 34 K N -0.414 119.793 120.400 -0.321 0.000 2.103 34 K HA -0.147 4.173 4.320 0.000 0.000 0.207 34 K C 2.113 178.604 176.600 -0.182 0.000 1.048 34 K CA 1.509 57.605 56.287 -0.318 0.000 0.930 34 K CB -0.123 32.038 32.500 -0.565 0.000 0.716 34 K HN 0.418 nan 8.250 nan 0.000 0.444 35 R N -0.098 120.309 120.500 -0.154 0.000 2.235 35 R HA -0.039 4.301 4.340 0.000 0.000 0.213 35 R C 1.761 178.018 176.300 -0.072 0.000 1.059 35 R CA 1.075 57.118 56.100 -0.095 0.000 0.997 35 R CB 0.163 30.418 30.300 -0.075 0.000 0.884 35 R HN 0.140 nan 8.270 nan 0.000 0.462 36 K N -0.999 119.354 120.400 -0.080 0.000 2.262 36 K HA 0.082 4.402 4.320 0.000 0.000 0.200 36 K C 0.477 177.045 176.600 -0.053 0.000 1.058 36 K CA 0.304 56.556 56.287 -0.060 0.000 0.974 36 K CB 0.431 32.895 32.500 -0.060 0.000 0.910 36 K HN -0.087 nan 8.250 nan 0.000 0.484 37 N N 0.738 119.400 118.700 -0.063 0.000 2.725 37 N HA 0.126 4.866 4.740 0.000 0.000 0.248 37 N C -2.394 173.089 175.510 -0.046 0.000 1.402 37 N CA -1.773 51.250 53.050 -0.045 0.000 0.766 37 N CB 1.130 39.594 38.487 -0.038 0.000 1.223 37 N HN -0.161 nan 8.380 nan 0.000 0.515 38 P HA -0.157 nan 4.420 nan 0.000 0.218 38 P C 0.965 178.268 177.300 0.005 0.000 1.148 38 P CA 1.008 64.086 63.100 -0.037 0.000 0.822 38 P CB 0.599 32.280 31.700 -0.033 0.000 0.784 39 R N 0.044 120.550 120.500 0.009 0.000 2.092 39 R HA -0.002 4.338 4.340 0.000 0.000 0.231 39 R C 2.541 178.869 176.300 0.047 0.000 1.119 39 R CA 1.463 57.580 56.100 0.028 0.000 0.970 39 R CB -1.045 29.266 30.300 0.019 0.000 0.864 39 R HN 0.169 nan 8.270 nan 0.000 0.440 40 A N 0.944 123.785 122.820 0.036 0.000 1.930 40 A HA -0.067 4.253 4.320 0.000 0.000 0.217 40 A C 2.377 180.027 177.584 0.111 0.000 1.175 40 A CA 1.077 53.147 52.037 0.055 0.000 0.627 40 A CB -0.372 18.638 19.000 0.018 0.000 0.815 40 A HN 0.093 nan 8.150 nan 0.000 0.443 41 V N 0.658 120.629 119.914 0.094 0.000 2.407 41 V HA -0.226 3.895 4.120 0.000 0.000 0.248 41 V C 2.089 178.370 176.094 0.311 0.000 1.055 41 V CA 2.182 64.603 62.300 0.202 0.000 1.049 41 V CB -0.801 31.058 31.823 0.061 0.000 0.662 41 V HN 0.467 nan 8.190 nan 0.000 0.455 42 D N -0.131 120.381 120.400 0.187 0.000 2.117 42 D HA -0.196 4.444 4.640 0.000 0.000 0.197 42 D C 2.173 178.568 176.300 0.158 0.000 0.987 42 D CA 1.587 55.685 54.000 0.164 0.000 0.829 42 D CB -0.140 40.719 40.800 0.099 0.000 0.961 42 D HN 0.634 nan 8.370 nan 0.000 0.460 43 E N -0.474 119.818 120.200 0.153 0.000 2.051 43 E HA -0.197 4.153 4.350 0.000 0.000 0.192 43 E C 2.073 178.786 176.600 0.189 0.000 0.991 43 E CA 0.943 57.424 56.400 0.136 0.000 0.799 43 E CB -0.247 29.524 29.700 0.118 0.000 0.748 43 E HN 0.324 nan 8.360 nan 0.000 0.449 44 W N 1.378 122.709 121.300 0.052 0.000 2.338 44 W HA -0.193 4.467 4.660 0.001 0.000 0.304 44 W C 1.786 178.338 176.519 0.055 0.000 1.212 44 W CA 1.641 59.020 57.345 0.057 0.000 1.264 44 W CB -0.427 29.081 29.460 0.081 0.000 1.142 44 W HN 0.088 nan 8.180 nan 0.000 0.512 45 L N 0.340 121.608 121.223 0.075 0.000 2.017 45 L HA -0.205 4.136 4.340 0.000 0.000 0.208 45 L C 2.780 179.561 176.870 -0.149 0.000 1.073 45 L CA 1.720 56.461 54.840 -0.166 0.000 0.745 45 L CB -0.872 41.208 42.059 0.034 0.000 0.894 45 L HN -0.072 nan 8.230 nan 0.000 0.432 46 R N 0.193 120.668 120.500 -0.041 0.000 2.096 46 R HA -0.159 4.181 4.340 0.000 0.000 0.235 46 R C 1.689 177.951 176.300 -0.063 0.000 1.127 46 R CA 1.297 57.374 56.100 -0.038 0.000 0.968 46 R CB -0.253 30.049 30.300 0.003 0.000 0.861 46 R HN 0.496 nan 8.270 nan 0.000 0.440 47 E N -0.562 119.597 120.200 -0.068 0.000 2.494 47 E HA 0.063 4.413 4.350 0.000 0.000 0.193 47 E C 0.644 177.167 176.600 -0.128 0.000 1.074 47 E CA 0.369 56.730 56.400 -0.065 0.000 0.867 47 E CB 0.595 30.288 29.700 -0.011 0.000 0.924 47 E HN 0.553 nan 8.360 nan 0.000 0.502 48 G N 2.366 111.037 108.800 -0.215 0.000 2.154 48 G HA2 -0.334 3.626 3.960 0.000 0.000 0.186 48 G HA3 -0.334 3.626 3.960 0.000 0.000 0.186 48 G C 0.243 174.877 174.900 -0.443 0.000 1.000 48 G CA -0.128 44.819 45.100 -0.255 0.000 0.664 48 G HN 0.388 nan 8.290 nan 0.000 0.513 49 Q N -0.682 118.617 119.800 -0.835 0.000 2.406 49 Q HA -0.283 4.057 4.340 0.000 0.000 0.339 49 Q C 0.256 175.838 176.000 -0.696 0.000 1.337 49 Q CA 1.652 56.392 55.803 -1.773 0.000 0.985 49 Q CB -1.564 26.081 28.738 -1.822 0.000 1.216 49 Q HN 0.804 nan 8.270 nan 0.000 0.415 50 K N 1.473 121.747 120.400 -0.209 0.000 2.484 50 K HA 0.056 4.376 4.320 0.000 0.000 0.280 50 K C -0.604 176.200 176.600 0.340 0.000 1.013 50 K CA 0.506 56.855 56.287 0.103 0.000 1.029 50 K CB 0.559 33.133 32.500 0.123 0.000 0.902 50 K HN 0.362 nan 8.250 nan 0.000 0.481 51 K N 2.598 123.117 120.400 0.198 0.000 2.422 51 K HA 0.436 4.756 4.320 0.000 0.000 0.251 51 K C -1.474 175.189 176.600 0.105 0.000 0.933 51 K CA -1.023 55.381 56.287 0.195 0.000 0.798 51 K CB 2.451 35.056 32.500 0.175 0.000 1.238 51 K HN 0.213 nan 8.250 nan 0.000 0.428 52 V N 2.432 122.397 119.914 0.084 0.000 2.588 52 V HA 0.322 4.442 4.120 0.000 0.000 0.304 52 V C -0.778 175.336 176.094 0.034 0.000 1.042 52 V CA -0.934 61.395 62.300 0.049 0.000 0.877 52 V CB 2.049 33.896 31.823 0.041 0.000 0.996 52 V HN 0.480 nan 8.190 nan 0.000 0.425 53 V N 5.895 125.821 119.914 0.021 0.000 2.328 53 V HA 0.565 4.685 4.120 0.000 0.000 0.278 53 V C 0.063 176.157 176.094 -0.002 0.000 1.021 53 V CA -0.443 61.864 62.300 0.011 0.000 0.838 53 V CB 1.385 33.214 31.823 0.008 0.000 0.999 53 V HN 0.733 nan 8.190 nan 0.000 0.447 54 V N 2.851 122.760 119.914 -0.009 0.000 3.166 54 V HA 0.845 4.965 4.120 0.000 0.000 0.317 54 V C -0.465 175.615 176.094 -0.023 0.000 1.136 54 V CA -0.989 61.296 62.300 -0.025 0.000 1.035 54 V CB 2.017 33.811 31.823 -0.047 0.000 1.110 54 V HN 0.925 nan 8.190 nan 0.000 0.450 55 K N 0.841 121.222 120.400 -0.031 0.000 2.400 55 K HA 0.912 5.232 4.320 0.000 0.000 0.246 55 K C -1.119 175.466 176.600 -0.027 0.000 0.995 55 K CA -0.747 55.527 56.287 -0.022 0.000 0.840 55 K CB 2.352 34.843 32.500 -0.014 0.000 1.293 55 K HN 1.170 nan 8.250 nan 0.000 0.445 56 V N -1.720 118.187 119.914 -0.011 0.000 3.040 56 V HA 0.461 4.581 4.120 0.000 0.000 0.312 56 V C -0.592 175.505 176.094 0.005 0.000 1.115 56 V CA -1.017 61.282 62.300 -0.002 0.000 0.998 56 V CB 1.928 33.757 31.823 0.010 0.000 1.042 56 V HN 0.932 nan 8.190 nan 0.000 0.433 57 N N 1.452 120.159 118.700 0.012 0.000 2.234 57 N HA 0.251 4.992 4.740 0.000 0.000 0.227 57 N C 0.098 175.616 175.510 0.013 0.000 1.151 57 N CA 0.620 53.676 53.050 0.011 0.000 0.865 57 N CB 0.925 39.419 38.487 0.012 0.000 1.066 57 N HN 1.014 nan 8.380 nan 0.000 0.515 58 S N -1.663 114.046 115.700 0.015 0.000 2.595 58 S HA 0.206 4.676 4.470 0.000 0.000 0.270 58 S C 0.448 175.058 174.600 0.016 0.000 1.145 58 S CA -0.788 57.421 58.200 0.015 0.000 0.825 58 S CB 2.269 65.480 63.200 0.017 0.000 1.107 58 S HN 0.017 nan 8.310 nan 0.000 0.461 59 E N 1.066 121.273 120.200 0.012 0.000 2.106 59 E HA -0.150 4.200 4.350 0.000 0.000 0.192 59 E C 1.807 178.419 176.600 0.019 0.000 0.984 59 E CA 1.253 57.660 56.400 0.011 0.000 0.806 59 E CB -0.152 29.551 29.700 0.006 0.000 0.750 59 E HN 0.655 nan 8.360 nan 0.000 0.458 60 K N 0.931 121.344 120.400 0.022 0.000 2.063 60 K HA -0.253 4.067 4.320 0.000 0.000 0.208 60 K C 2.087 178.711 176.600 0.039 0.000 1.048 60 K CA 1.845 58.149 56.287 0.029 0.000 0.928 60 K CB -0.122 32.393 32.500 0.025 0.000 0.713 60 K HN 0.109 nan 8.250 nan 0.000 0.442 61 E N 0.370 120.593 120.200 0.039 0.000 2.150 61 E HA -0.183 4.168 4.350 0.000 0.000 0.193 61 E C 2.104 178.738 176.600 0.057 0.000 0.985 61 E CA 0.669 57.100 56.400 0.051 0.000 0.814 61 E CB -0.034 29.695 29.700 0.048 0.000 0.752 61 E HN 0.308 nan 8.360 nan 0.000 0.466 62 L N 0.952 122.202 121.223 0.045 0.000 2.017 62 L HA -0.133 4.207 4.340 0.000 0.000 0.208 62 L C 2.107 179.026 176.870 0.082 0.000 1.073 62 L CA 1.582 56.451 54.840 0.048 0.000 0.745 62 L CB -0.269 41.803 42.059 0.022 0.000 0.894 62 L HN 0.222 nan 8.230 nan 0.000 0.432 63 I N -0.442 120.173 120.570 0.074 0.000 2.286 63 I HA -0.270 3.900 4.170 0.000 0.000 0.248 63 I C 2.009 178.214 176.117 0.146 0.000 1.115 63 I CA 1.195 62.565 61.300 0.117 0.000 1.392 63 I CB -0.610 37.436 38.000 0.078 0.000 1.065 63 I HN 0.300 nan 8.210 nan 0.000 0.418 64 D N 1.037 121.495 120.400 0.097 0.000 2.097 64 D HA -0.157 4.484 4.640 0.000 0.000 0.195 64 D C 2.286 178.637 176.300 0.085 0.000 0.989 64 D CA 1.253 55.300 54.000 0.079 0.000 0.827 64 D CB -0.142 40.696 40.800 0.063 0.000 0.966 64 D HN 0.183 nan 8.370 nan 0.000 0.456 65 I N 0.441 121.072 120.570 0.102 0.000 2.163 65 I HA -0.288 3.882 4.170 0.000 0.000 0.243 65 I C 2.381 178.558 176.117 0.101 0.000 1.085 65 I CA 1.091 62.450 61.300 0.099 0.000 1.347 65 I CB -1.044 37.012 38.000 0.093 0.000 1.044 65 I HN 0.088 nan 8.210 nan 0.000 0.408 66 Y N 2.210 122.519 120.300 0.016 0.000 2.145 66 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 66 Y C 2.346 178.250 175.900 0.006 0.000 1.145 66 Y CA 2.063 60.168 58.100 0.009 0.000 1.148 66 Y CB -0.723 37.742 38.460 0.008 0.000 0.981 66 Y HN 0.245 nan 8.280 nan 0.000 0.507 67 N N -0.123 118.540 118.700 -0.061 0.000 2.120 67 N HA -0.216 4.524 4.740 0.000 0.000 0.188 67 N C 1.842 177.262 175.510 -0.150 0.000 1.024 67 N CA 1.253 54.214 53.050 -0.149 0.000 0.852 67 N CB -0.210 38.275 38.487 -0.004 0.000 1.003 67 N HN 0.279 nan 8.380 nan 0.000 0.424 68 K N 0.954 121.309 120.400 -0.074 0.000 2.057 68 K HA -0.074 4.247 4.320 0.000 0.000 0.207 68 K C 2.016 178.564 176.600 -0.087 0.000 1.049 68 K CA 1.179 57.433 56.287 -0.056 0.000 0.931 68 K CB -0.057 32.438 32.500 -0.008 0.000 0.714 68 K HN 0.127 nan 8.250 nan 0.000 0.440 69 A N 1.149 123.901 122.820 -0.114 0.000 1.877 69 A HA -0.153 4.167 4.320 0.000 0.000 0.216 69 A C 2.028 179.506 177.584 -0.177 0.000 1.186 69 A CA 1.272 53.235 52.037 -0.123 0.000 0.620 69 A CB -0.426 18.512 19.000 -0.105 0.000 0.822 69 A HN 0.163 nan 8.150 nan 0.000 0.443 70 R N 0.522 120.840 120.500 -0.303 0.000 2.081 70 R HA -0.117 4.223 4.340 0.000 0.000 0.235 70 R C 2.661 178.865 176.300 -0.161 0.000 1.131 70 R CA 1.799 57.731 56.100 -0.280 0.000 0.960 70 R CB -1.240 28.811 30.300 -0.414 0.000 0.856 70 R HN 0.748 nan 8.270 nan 0.000 0.436 71 S N 0.794 116.412 115.700 -0.138 0.000 2.382 71 S HA -0.080 4.390 4.470 0.000 0.000 0.228 71 S C 1.566 176.125 174.600 -0.068 0.000 1.027 71 S CA 0.811 58.959 58.200 -0.086 0.000 0.991 71 S CB -0.042 63.117 63.200 -0.068 0.000 0.823 71 S HN 0.158 nan 8.310 nan 0.000 0.469 72 E N 1.240 121.398 120.200 -0.071 0.000 2.427 72 E HA 0.134 4.484 4.350 0.000 0.000 0.196 72 E C 1.412 177.979 176.600 -0.055 0.000 1.028 72 E CA 0.639 57.008 56.400 -0.053 0.000 0.864 72 E CB -0.503 29.169 29.700 -0.046 0.000 0.813 72 E HN 0.784 nan 8.360 nan 0.000 0.514 73 G N 1.217 109.975 108.800 -0.070 0.000 2.160 73 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 73 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 73 G C 0.160 175.022 174.900 -0.062 0.000 1.022 73 G CA 0.353 45.415 45.100 -0.063 0.000 0.741 73 G HN 0.183 nan 8.290 nan 0.000 0.508 74 L N -0.090 121.090 121.223 -0.071 0.000 2.379 74 L HA 0.517 4.857 4.340 0.000 0.000 0.269 74 L C -1.853 174.975 176.870 -0.069 0.000 1.084 74 L CA -2.440 52.360 54.840 -0.066 0.000 0.802 74 L CB 1.004 43.026 42.059 -0.061 0.000 1.175 74 L HN -0.134 nan 8.230 nan 0.000 0.448 75 P HA 0.149 nan 4.420 nan 0.000 0.271 75 P C -0.957 176.319 177.300 -0.040 0.000 1.216 75 P CA -0.344 62.718 63.100 -0.062 0.000 0.771 75 P CB 0.623 32.268 31.700 -0.091 0.000 0.864 76 C N 0.182 119.484 119.300 0.004 0.000 3.284 76 C HA 0.898 5.358 4.460 0.000 0.000 0.348 76 C C -0.996 174.090 174.990 0.160 0.000 1.448 76 C CA -0.609 58.450 59.018 0.067 0.000 1.223 76 C CB 1.294 29.070 27.740 0.059 0.000 1.588 76 C HN 0.671 nan 8.230 nan 0.000 0.451 77 S N 0.084 115.919 115.700 0.226 0.000 2.565 77 S HA 0.804 5.274 4.470 0.000 0.000 0.269 77 S C -1.502 173.121 174.600 0.039 0.000 1.153 77 S CA -0.490 57.813 58.200 0.172 0.000 0.835 77 S CB 1.454 64.704 63.200 0.084 0.000 1.122 77 S HN 2.012 nan 8.310 nan 0.000 0.462 78 I N 1.649 122.094 120.570 -0.208 0.000 2.534 78 I HA 0.552 4.723 4.170 0.000 0.000 0.288 78 I C -1.817 174.182 176.117 -0.197 0.000 1.077 78 I CA -1.178 59.910 61.300 -0.352 0.000 1.051 78 I CB 1.230 38.681 38.000 -0.915 0.000 1.234 78 I HN 0.696 nan 8.210 nan 0.000 0.425 79 I N 6.916 127.425 120.570 -0.101 0.000 2.437 79 I HA 0.480 4.651 4.170 0.000 0.000 0.298 79 I C -0.027 176.064 176.117 -0.042 0.000 0.984 79 I CA -0.508 60.769 61.300 -0.040 0.000 1.214 79 I CB 1.499 39.528 38.000 0.049 0.000 1.365 79 I HN 0.634 nan 8.210 nan 0.000 0.469 80 R N 3.187 123.663 120.500 -0.039 0.000 2.437 80 R HA 0.368 4.708 4.340 0.000 0.000 0.310 80 R C -1.005 175.288 176.300 -0.012 0.000 0.955 80 R CA -0.574 55.506 56.100 -0.032 0.000 0.851 80 R CB 1.473 31.746 30.300 -0.046 0.000 1.161 80 R HN 0.641 nan 8.270 nan 0.000 0.446 81 D N 2.771 123.174 120.400 0.005 0.000 2.283 81 D HA 0.374 5.014 4.640 0.000 0.000 0.248 81 D C -0.195 176.107 176.300 0.004 0.000 1.072 81 D CA -0.086 53.926 54.000 0.020 0.000 0.929 81 D CB 1.619 42.437 40.800 0.030 0.000 1.182 81 D HN 0.627 nan 8.370 nan 0.000 0.433 91 T N 0.488 115.038 114.554 -0.007 0.000 2.749 91 T HA 0.561 4.911 4.350 0.000 0.000 0.310 91 T C -1.162 173.529 174.700 -0.014 0.000 1.496 91 T CA -0.648 61.446 62.100 -0.009 0.000 1.006 91 T CB 1.194 70.059 68.868 -0.005 0.000 1.457 91 T HN 0.613 nan 8.240 nan 0.000 0.497 92 L N 3.511 124.721 121.223 -0.022 0.000 2.278 92 L HA 0.335 4.675 4.340 0.000 0.000 0.287 92 L C 1.875 178.733 176.870 -0.020 0.000 1.072 92 L CA -0.293 54.526 54.840 -0.035 0.000 0.819 92 L CB 1.160 43.186 42.059 -0.055 0.000 1.176 92 L HN 0.992 nan 8.230 nan 0.000 0.435 93 T N -0.623 113.924 114.554 -0.011 0.000 3.039 93 T HA 0.418 4.769 4.350 0.000 0.000 0.250 93 T C 0.562 175.262 174.700 -0.001 0.000 1.052 93 T CA 0.389 62.489 62.100 0.000 0.000 1.125 93 T CB 0.544 69.421 68.868 0.016 0.000 0.908 93 T HN 0.609 nan 8.240 nan 0.000 0.473 94 A N -0.191 122.626 122.820 -0.005 0.000 2.601 94 A HA 0.718 5.038 4.320 0.000 0.000 0.291 94 A C -1.637 175.944 177.584 -0.006 0.000 1.075 94 A CA -0.711 51.326 52.037 0.000 0.000 0.671 94 A CB 1.463 20.468 19.000 0.008 0.000 1.277 94 A HN 0.278 nan 8.150 nan 0.000 0.417 95 V N -0.634 119.288 119.914 0.015 0.000 3.078 95 V HA 0.924 5.044 4.120 0.000 0.000 0.311 95 V C -0.125 176.000 176.094 0.050 0.000 1.138 95 V CA 0.050 62.373 62.300 0.038 0.000 1.007 95 V CB 2.088 33.959 31.823 0.080 0.000 1.045 95 V HN 2.035 nan 8.190 nan 0.000 0.432 96 A N 3.238 126.099 122.820 0.068 0.000 2.488 96 A HA 0.924 5.244 4.320 0.000 0.000 0.298 96 A C -1.442 176.168 177.584 0.045 0.000 1.044 96 A CA -0.399 51.667 52.037 0.048 0.000 0.693 96 A CB 1.389 20.416 19.000 0.045 0.000 1.272 96 A HN 0.675 nan 8.150 nan 0.000 0.402 97 I N 1.679 122.255 120.570 0.011 0.000 2.498 97 I HA 0.709 4.879 4.170 0.000 0.000 0.290 97 I C 0.649 176.721 176.117 -0.074 0.000 1.032 97 I CA 0.081 61.372 61.300 -0.015 0.000 1.073 97 I CB 2.087 40.084 38.000 -0.006 0.000 1.251 97 I HN 1.362 nan 8.210 nan 0.000 0.426 98 G N 6.549 115.280 108.800 -0.115 0.000 2.483 98 G HA2 -0.074 3.886 3.960 0.000 0.000 0.521 98 G HA3 -0.074 3.886 3.960 0.000 0.000 0.521 98 G C -3.199 171.503 174.900 -0.330 0.000 1.278 98 G CA -1.087 43.883 45.100 -0.217 0.000 0.965 98 G HN 0.433 nan 8.290 nan 0.000 0.504 99 P HA 0.455 nan 4.420 nan 0.000 0.271 99 P C -0.461 176.647 177.300 -0.319 0.000 1.218 99 P CA 0.616 63.297 63.100 -0.698 0.000 0.780 99 P CB 1.682 32.569 31.700 -1.356 0.000 0.901 100 E N 0.772 120.850 120.200 -0.204 0.000 2.439 100 E HA 0.204 4.554 4.350 0.000 0.000 0.279 100 E C -0.725 175.852 176.600 -0.038 0.000 1.077 100 E CA -0.850 55.494 56.400 -0.094 0.000 0.849 100 E CB 1.616 31.268 29.700 -0.080 0.000 1.408 100 E HN 0.318 nan 8.360 nan 0.000 0.457 101 K N 1.098 121.491 120.400 -0.011 0.000 2.489 101 K HA -0.023 4.297 4.320 0.000 0.000 0.278 101 K C 0.278 176.885 176.600 0.012 0.000 1.000 101 K CA 0.227 56.521 56.287 0.012 0.000 1.012 101 K CB 0.284 32.789 32.500 0.010 0.000 0.903 101 K HN 0.293 nan 8.250 nan 0.000 0.485 102 D N 2.232 122.650 120.400 0.029 0.000 2.158 102 D HA -0.231 4.409 4.640 0.000 0.000 0.197 102 D C 1.773 178.085 176.300 0.020 0.000 0.995 102 D CA 1.534 55.552 54.000 0.030 0.000 0.846 102 D CB 0.123 40.947 40.800 0.041 0.000 0.941 102 D HN 0.644 nan 8.370 nan 0.000 0.456 103 E N 1.443 121.653 120.200 0.017 0.000 2.208 103 E HA -0.165 4.185 4.350 0.000 0.000 0.193 103 E C 1.487 178.092 176.600 0.009 0.000 0.988 103 E CA 0.839 57.247 56.400 0.014 0.000 0.828 103 E CB -0.319 29.389 29.700 0.013 0.000 0.763 103 E HN 0.247 nan 8.360 nan 0.000 0.478 104 K N 0.396 120.798 120.400 0.002 0.000 2.148 104 K HA 0.058 4.378 4.320 0.000 0.000 0.204 104 K C 2.308 178.905 176.600 -0.005 0.000 1.050 104 K CA 1.063 57.347 56.287 -0.005 0.000 0.942 104 K CB 0.028 32.519 32.500 -0.014 0.000 0.724 104 K HN 0.217 nan 8.250 nan 0.000 0.446 105 I N 0.952 121.520 120.570 -0.003 0.000 2.400 105 I HA -0.181 3.990 4.170 0.000 0.000 0.248 105 I C 1.499 177.624 176.117 0.014 0.000 1.109 105 I CA 0.805 62.104 61.300 -0.002 0.000 1.425 105 I CB -0.176 37.818 38.000 -0.009 0.000 1.094 105 I HN 0.037 nan 8.210 nan 0.000 0.425 106 D N 1.375 121.787 120.400 0.020 0.000 2.221 106 D HA -0.221 4.419 4.640 0.000 0.000 0.204 106 D C 1.996 178.324 176.300 0.048 0.000 0.982 106 D CA 1.045 55.064 54.000 0.032 0.000 0.857 106 D CB -0.163 40.655 40.800 0.030 0.000 0.934 106 D HN 0.324 nan 8.370 nan 0.000 0.475 107 K N 0.597 121.018 120.400 0.035 0.000 2.063 107 K HA -0.157 4.163 4.320 0.000 0.000 0.208 107 K C 1.871 178.506 176.600 0.059 0.000 1.048 107 K CA 1.002 57.310 56.287 0.035 0.000 0.928 107 K CB 0.112 32.621 32.500 0.015 0.000 0.713 107 K HN 0.018 nan 8.250 nan 0.000 0.442 108 I N 0.833 121.438 120.570 0.058 0.000 2.206 108 I HA -0.136 4.035 4.170 0.000 0.000 0.239 108 I C 2.262 178.469 176.117 0.149 0.000 1.078 108 I CA 1.788 63.137 61.300 0.081 0.000 1.367 108 I CB -1.395 36.628 38.000 0.039 0.000 1.078 108 I HN 0.348 nan 8.210 nan 0.000 0.413 109 T N -1.983 112.614 114.554 0.072 0.000 3.054 109 T HA 0.230 4.581 4.350 0.000 0.000 0.255 109 T C 1.803 176.470 174.700 -0.055 0.000 1.035 109 T CA 0.411 62.496 62.100 -0.024 0.000 0.941 109 T CB -0.024 68.821 68.868 -0.038 0.000 1.026 109 T HN 0.301 nan 8.240 nan 0.000 0.533 110 G N 2.479 111.319 108.800 0.066 0.000 2.475 110 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 110 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 110 G C 1.560 176.495 174.900 0.059 0.000 1.125 110 G CA 1.180 46.317 45.100 0.061 0.000 0.755 110 G HN 0.812 nan 8.290 nan 0.000 0.565 111 H N -0.363 118.713 119.070 0.009 0.000 2.548 111 H HA 0.240 4.796 4.556 0.000 0.000 0.268 111 H C 1.059 176.392 175.328 0.010 0.000 0.975 111 H CA -0.285 55.768 56.048 0.008 0.000 1.195 111 H CB -0.556 29.211 29.762 0.007 0.000 1.397 111 H HN 0.192 nan 8.280 nan 0.000 0.572 112 L N 1.979 122.874 121.223 -0.548 0.000 2.467 112 L HA 0.096 4.436 4.340 0.000 0.000 0.270 112 L C 0.511 177.298 176.870 -0.138 0.000 1.205 112 L CA -0.153 54.473 54.840 -0.356 0.000 0.828 112 L CB 0.473 42.334 42.059 -0.330 0.000 1.101 112 L HN -0.018 nan 8.230 nan 0.000 0.479 113 K N 2.516 122.866 120.400 -0.084 0.000 2.118 113 K HA 0.458 4.778 4.320 0.000 0.000 0.264 113 K C -0.329 176.250 176.600 -0.036 0.000 1.000 113 K CA -0.588 55.675 56.287 -0.040 0.000 0.929 113 K CB 1.000 33.487 32.500 -0.020 0.000 1.021 113 K HN 0.401 nan 8.250 nan 0.000 0.463 114 L N 2.323 123.533 121.223 -0.021 0.000 2.461 114 L HA 0.055 4.395 4.340 0.000 0.000 0.272 114 L C 0.993 177.855 176.870 -0.013 0.000 1.197 114 L CA -0.607 54.224 54.840 -0.015 0.000 0.836 114 L CB -0.046 42.008 42.059 -0.008 0.000 1.105 114 L HN 0.376 nan 8.230 nan 0.000 0.477 115 L N 0.000 121.217 121.223 -0.011 0.000 2.949 115 L HA 0.000 4.340 4.340 0.000 0.000 0.249 115 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 115 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502