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 1tjk_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGSGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.702 174.600 0.170 0.000 1.055 1 S CA 0.000 58.227 58.200 0.045 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 L N 1.619 122.967 121.223 0.208 0.000 2.051 2 L HA 0.014 4.354 4.340 0.000 0.000 0.214 2 L C 2.063 179.084 176.870 0.253 0.000 1.076 2 L CA 1.953 56.975 54.840 0.303 0.000 0.758 2 L CB -1.168 41.041 42.059 0.251 0.000 0.890 2 L HN 0.848 nan 8.230 nan 0.000 0.433 3 L N -0.983 120.331 121.223 0.153 0.000 2.083 3 L HA -0.213 4.127 4.340 0.000 0.000 0.209 3 L C 2.500 179.440 176.870 0.116 0.000 1.083 3 L CA 1.428 56.335 54.840 0.111 0.000 0.752 3 L CB -0.414 41.686 42.059 0.068 0.000 0.899 3 L HN 0.347 nan 8.230 nan 0.000 0.433 4 E N -0.698 119.563 120.200 0.103 0.000 2.072 4 E HA -0.242 4.108 4.350 0.000 0.000 0.191 4 E C 1.988 178.746 176.600 0.264 0.000 0.985 4 E CA 1.113 57.578 56.400 0.109 0.000 0.801 4 E CB -0.140 29.493 29.700 -0.111 0.000 0.750 4 E HN 0.309 nan 8.360 nan 0.000 0.452 5 F N 1.332 121.370 119.950 0.148 0.000 2.126 5 F HA -0.097 4.430 4.527 0.000 0.000 0.299 5 F C 2.103 177.973 175.800 0.117 0.000 1.096 5 F CA 1.751 59.853 58.000 0.170 0.000 1.255 5 F CB -0.844 38.289 39.000 0.220 0.000 0.997 5 F HN -0.039 nan 8.300 nan 0.000 0.479 6 G N -0.141 108.691 108.800 0.053 0.000 2.422 6 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 6 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 6 G C 1.803 176.693 174.900 -0.017 0.000 1.146 6 G CA 0.840 45.900 45.100 -0.068 0.000 0.769 6 G HN 0.419 nan 8.290 nan 0.000 0.547 7 K N -0.298 120.140 120.400 0.063 0.000 2.097 7 K HA 0.049 4.369 4.320 0.000 0.000 0.205 7 K C 2.415 179.079 176.600 0.107 0.000 1.050 7 K CA 1.092 57.429 56.287 0.083 0.000 0.938 7 K CB -0.241 32.326 32.500 0.112 0.000 0.718 7 K HN 0.335 nan 8.250 nan 0.000 0.442 8 M N 0.817 120.506 119.600 0.148 0.000 2.117 8 M HA -0.166 4.314 4.480 0.000 0.000 0.262 8 M C 1.852 178.172 176.300 0.033 0.000 1.065 8 M CA 1.556 56.937 55.300 0.135 0.000 1.114 8 M CB -0.090 32.582 32.600 0.120 0.000 1.361 8 M HN 0.183 nan 8.290 nan 0.000 0.408 9 I N 0.236 120.764 120.570 -0.071 0.000 2.163 9 I HA -0.322 3.848 4.170 0.000 0.000 0.243 9 I C 2.342 178.432 176.117 -0.046 0.000 1.085 9 I CA 0.996 62.220 61.300 -0.126 0.000 1.347 9 I CB -0.540 37.265 38.000 -0.325 0.000 1.044 9 I HN 0.375 nan 8.210 nan 0.000 0.408 10 L N 0.910 122.120 121.223 -0.022 0.000 2.046 10 L HA -0.210 4.130 4.340 0.000 0.000 0.208 10 L C 2.350 179.231 176.870 0.018 0.000 1.077 10 L CA 1.890 56.730 54.840 0.001 0.000 0.747 10 L CB -0.644 41.419 42.059 0.007 0.000 0.896 10 L HN 0.192 nan 8.230 nan 0.000 0.432 11 E N -0.726 119.499 120.200 0.041 0.000 2.085 11 E HA -0.290 4.060 4.350 0.000 0.000 0.194 11 E C 2.054 178.680 176.600 0.044 0.000 0.994 11 E CA 1.448 57.881 56.400 0.055 0.000 0.801 11 E CB -0.040 29.721 29.700 0.101 0.000 0.743 11 E HN 0.537 nan 8.360 nan 0.000 0.453 12 E N -0.219 120.003 120.200 0.038 0.000 2.046 12 E HA -0.110 4.240 4.350 0.000 0.000 0.190 12 E C 2.023 178.638 176.600 0.024 0.000 0.982 12 E CA 1.879 58.298 56.400 0.031 0.000 0.800 12 E CB 0.099 29.814 29.700 0.025 0.000 0.756 12 E HN 0.303 nan 8.360 nan 0.000 0.449 13 T N -3.641 110.923 114.554 0.017 0.000 2.990 13 T HA 0.461 4.811 4.350 0.000 0.000 0.249 13 T C 0.956 175.649 174.700 -0.011 0.000 1.039 13 T CA 0.348 62.455 62.100 0.012 0.000 1.036 13 T CB 0.362 69.247 68.868 0.028 0.000 0.994 13 T HN 0.366 nan 8.240 nan 0.000 0.489 17 L N 2.586 123.783 121.223 -0.043 0.000 2.410 17 L HA 0.094 4.434 4.340 0.000 0.000 0.273 17 L C 1.622 178.494 176.870 0.003 0.000 1.152 17 L CA 0.171 55.001 54.840 -0.017 0.000 0.855 17 L CB 0.924 42.971 42.059 -0.019 0.000 1.129 17 L HN 0.983 nan 8.230 nan 0.000 0.463 18 A N 5.485 128.318 122.820 0.021 0.000 1.883 18 A HA -0.074 4.246 4.320 0.000 0.000 0.217 18 A C 0.995 178.614 177.584 0.057 0.000 1.186 18 A CA 1.179 53.247 52.037 0.051 0.000 0.624 18 A CB -0.413 18.562 19.000 -0.043 0.000 0.822 18 A HN 0.621 nan 8.150 nan 0.000 0.444 19 I N 0.556 121.148 120.570 0.038 0.000 2.312 19 I HA 0.232 4.402 4.170 0.000 0.000 0.290 19 I C -1.718 174.407 176.117 0.013 0.000 1.008 19 I CA -1.592 59.731 61.300 0.039 0.000 1.226 19 I CB 1.911 39.938 38.000 0.046 0.000 1.371 19 I HN 0.147 nan 8.210 nan 0.000 0.468 20 P HA 0.173 nan 4.420 nan 0.000 0.274 20 P C 0.881 178.177 177.300 -0.007 0.000 1.352 20 P CA 0.072 63.181 63.100 0.014 0.000 0.947 20 P CB 0.741 32.450 31.700 0.015 0.000 1.437 21 S N -0.416 115.231 115.700 -0.088 0.000 2.399 21 S HA -0.084 4.386 4.470 0.000 0.000 0.231 21 S C 0.658 174.984 174.600 -0.457 0.000 1.022 21 S CA 1.211 59.252 58.200 -0.264 0.000 0.983 21 S CB -0.586 62.329 63.200 -0.475 0.000 0.803 21 S HN 0.316 nan 8.310 nan 0.000 0.480 22 Y N -0.249 120.023 120.300 -0.047 0.000 2.717 22 Y HA 0.248 4.798 4.550 -0.000 0.000 0.250 22 Y C 1.832 177.763 175.900 0.052 0.000 1.149 22 Y CA -0.237 57.808 58.100 -0.093 0.000 1.211 22 Y CB 0.098 38.310 38.460 -0.414 0.000 1.289 22 Y HN 0.211 nan 8.280 nan 0.000 0.552 23 S N -1.002 114.807 115.700 0.182 0.000 2.501 23 S HA -0.012 4.458 4.470 0.000 0.000 0.220 23 S C 1.185 175.914 174.600 0.216 0.000 0.997 23 S CA 0.632 58.952 58.200 0.199 0.000 0.919 23 S CB -0.135 63.151 63.200 0.143 0.000 0.778 23 S HN 0.254 nan 8.310 nan 0.000 0.523 24 S N -0.686 115.137 115.700 0.206 0.000 3.073 24 S HA 0.324 4.794 4.470 0.000 0.000 0.252 24 S C -0.645 174.091 174.600 0.227 0.000 0.953 24 S CA -0.767 57.550 58.200 0.194 0.000 1.105 24 S CB -0.701 62.564 63.200 0.108 0.000 1.070 24 S HN 0.405 nan 8.310 nan 0.000 0.574 25 Y N 2.885 123.254 120.300 0.115 0.000 2.313 25 Y HA 0.538 5.088 4.550 -0.000 0.000 0.332 25 Y C 1.111 177.049 175.900 0.063 0.000 1.071 25 Y CA 1.235 59.375 58.100 0.066 0.000 1.169 25 Y CB 0.464 38.925 38.460 0.001 0.000 1.192 25 Y HN 0.694 nan 8.280 nan 0.000 0.487 26 G N 3.251 111.914 108.800 -0.228 0.000 2.574 26 G HA2 -0.336 3.625 3.960 0.000 0.000 0.282 26 G HA3 -0.336 3.625 3.960 0.000 0.000 0.282 26 G C 0.745 175.636 174.900 -0.014 0.000 1.257 26 G CA 0.021 44.917 45.100 -0.340 0.000 0.956 26 G HN 0.861 nan 8.290 nan 0.000 0.560 27 c N -1.250 117.326 118.600 -0.040 0.000 2.634 27 c HA 0.425 4.995 4.570 0.000 0.000 0.268 27 c C 1.850 175.734 174.090 -0.344 0.000 1.322 27 c CA 1.326 57.576 56.329 -0.132 0.000 1.737 27 c CB -1.068 41.309 42.510 -0.223 0.000 1.976 27 c HN 0.490 nan 8.230 nan 0.000 0.547 28 Y N -1.750 118.672 120.300 0.202 0.000 2.448 28 Y HA 0.272 4.822 4.550 -0.000 0.000 0.257 28 Y C 1.255 177.311 175.900 0.261 0.000 1.089 28 Y CA -0.418 57.817 58.100 0.225 0.000 1.245 28 Y CB -0.078 38.532 38.460 0.250 0.000 1.282 28 Y HN 0.102 nan 8.280 nan 0.000 0.529 29 c N 1.268 120.119 118.600 0.417 0.000 2.514 29 c HA 0.517 5.087 4.570 0.000 0.000 0.392 29 c C 1.813 176.133 174.090 0.382 0.000 1.294 29 c CA 0.445 57.025 56.329 0.418 0.000 1.957 29 c CB 0.054 42.830 42.510 0.443 0.000 2.541 29 c HN 0.927 nan 8.230 nan 0.000 0.569 30 G N 1.722 110.752 108.800 0.383 0.000 2.302 30 G HA2 -0.338 3.622 3.960 0.000 0.000 0.263 30 G HA3 -0.338 3.622 3.960 0.000 0.000 0.263 30 G C 0.375 175.582 174.900 0.511 0.000 0.995 30 G CA 1.254 46.587 45.100 0.388 0.000 0.622 30 G HN 0.822 nan 8.290 nan 0.000 0.538 31 W N -0.761 120.641 121.300 0.171 0.000 5.075 31 W HA 0.387 5.047 4.660 0.000 0.000 0.157 31 W C 1.669 178.242 176.519 0.089 0.000 1.039 31 W CA 1.143 58.563 57.345 0.125 0.000 1.759 31 W CB -0.521 28.997 29.460 0.097 0.000 0.514 31 W HN 0.533 nan 8.180 nan 0.000 1.081 32 G N 0.299 109.216 108.800 0.195 0.000 2.712 32 G HA2 0.371 4.331 3.960 0.000 0.000 0.258 32 G HA3 0.371 4.331 3.960 0.000 0.000 0.258 32 G C 0.668 175.493 174.900 -0.125 0.000 1.241 32 G CA 0.422 45.500 45.100 -0.037 0.000 0.923 32 G HN 0.631 nan 8.290 nan 0.000 0.548 33 G N -1.504 107.203 108.800 -0.154 0.000 4.750 33 G HA2 0.485 4.445 3.960 0.000 0.000 0.266 33 G HA3 0.485 4.445 3.960 0.000 0.000 0.266 33 G C 0.045 175.006 174.900 0.102 0.000 1.000 33 G CA 0.925 46.047 45.100 0.036 0.000 0.776 33 G HN 1.335 nan 8.290 nan 0.000 0.357 34 S N -1.007 114.622 115.700 -0.119 0.000 2.607 34 S HA 0.910 5.380 4.470 0.000 0.000 0.273 34 S C 0.013 174.602 174.600 -0.018 0.000 1.148 34 S CA 0.099 58.328 58.200 0.049 0.000 0.833 34 S CB 2.298 65.523 63.200 0.041 0.000 1.130 34 S HN 1.956 nan 8.310 nan 0.000 0.470 35 G N 0.452 109.336 108.800 0.139 0.000 2.661 35 G HA2 0.099 4.059 3.960 0.000 0.000 0.685 35 G HA3 0.099 4.059 3.960 0.000 0.000 0.685 35 G C -0.532 174.494 174.900 0.209 0.000 1.298 35 G CA -0.487 44.682 45.100 0.116 0.000 0.855 35 G HN 1.224 nan 8.290 nan 0.000 0.560 36 T N 3.542 118.152 114.554 0.093 0.000 2.749 36 T HA 0.538 4.888 4.350 0.000 0.000 0.295 36 T C -1.902 172.825 174.700 0.045 0.000 0.936 36 T CA -0.287 61.828 62.100 0.026 0.000 1.060 36 T CB 1.209 70.061 68.868 -0.026 0.000 0.904 36 T HN 0.514 nan 8.240 nan 0.000 0.500 37 P HA 0.083 nan 4.420 nan 0.000 0.265 37 P C 0.751 177.979 177.300 -0.121 0.000 1.187 37 P CA -0.319 62.812 63.100 0.052 0.000 0.766 37 P CB 0.625 32.298 31.700 -0.045 0.000 0.820 38 K N 1.619 121.850 120.400 -0.282 0.000 2.155 38 K HA -0.013 4.307 4.320 0.000 0.000 0.203 38 K C 0.650 177.010 176.600 -0.400 0.000 1.052 38 K CA 1.473 57.426 56.287 -0.556 0.000 0.948 38 K CB -0.484 31.186 32.500 -1.384 0.000 0.728 38 K HN 0.698 nan 8.250 nan 0.000 0.448 39 D N -3.534 116.730 120.400 -0.228 0.000 2.725 39 D HA 0.224 4.864 4.640 0.000 0.000 0.292 39 D C 0.537 176.852 176.300 0.025 0.000 1.288 39 D CA 0.003 53.968 54.000 -0.059 0.000 0.784 39 D CB 0.241 41.056 40.800 0.025 0.000 1.308 39 D HN -0.139 nan 8.370 nan 0.000 0.429 40 A N 0.121 122.974 122.820 0.056 0.000 1.915 40 A HA -0.220 4.100 4.320 0.000 0.000 0.220 40 A C 1.969 179.627 177.584 0.123 0.000 1.198 40 A CA 3.104 55.184 52.037 0.072 0.000 0.647 40 A CB -1.492 17.554 19.000 0.077 0.000 0.825 40 A HN 0.664 nan 8.150 nan 0.000 0.456 41 T N -0.559 114.098 114.554 0.172 0.000 2.684 41 T HA -0.162 4.188 4.350 0.000 0.000 0.267 41 T C 1.744 176.607 174.700 0.272 0.000 1.036 41 T CA 1.700 63.939 62.100 0.232 0.000 1.148 41 T CB -0.441 68.464 68.868 0.062 0.000 0.863 41 T HN 0.585 nan 8.240 nan 0.000 0.436 42 D N 0.638 121.195 120.400 0.262 0.000 2.144 42 D HA -0.046 4.594 4.640 0.000 0.000 0.199 42 D C 2.353 178.794 176.300 0.234 0.000 0.984 42 D CA 0.897 55.074 54.000 0.295 0.000 0.834 42 D CB -0.068 40.833 40.800 0.168 0.000 0.955 42 D HN 0.272 nan 8.370 nan 0.000 0.465 43 R N -0.506 120.070 120.500 0.127 0.000 2.120 43 R HA -0.070 4.270 4.340 0.000 0.000 0.234 43 R C 2.571 178.935 176.300 0.107 0.000 1.123 43 R CA 1.051 57.194 56.100 0.071 0.000 0.975 43 R CB -0.521 29.776 30.300 -0.004 0.000 0.866 43 R HN 0.301 nan 8.270 nan 0.000 0.446 44 c N -0.143 118.519 118.600 0.104 0.000 2.413 44 c HA -0.176 4.394 4.570 0.000 0.000 0.276 44 c C 2.905 177.015 174.090 0.032 0.000 1.248 44 c CA 0.372 56.698 56.329 -0.005 0.000 1.742 44 c CB -0.895 41.547 42.510 -0.114 0.000 2.017 44 c HN 0.613 nan 8.230 nan 0.000 0.481 45 c N -0.347 118.382 118.600 0.216 0.000 2.457 45 c HA -0.061 4.509 4.570 0.000 0.000 0.278 45 c C 2.406 176.607 174.090 0.185 0.000 1.309 45 c CA 0.603 57.097 56.329 0.274 0.000 1.735 45 c CB -1.643 41.125 42.510 0.430 0.000 1.992 45 c HN 0.670 nan 8.230 nan 0.000 0.493 46 F N 1.894 121.815 119.950 -0.048 0.000 2.069 46 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 46 F C 2.245 177.919 175.800 -0.209 0.000 1.113 46 F CA 1.973 59.760 58.000 -0.355 0.000 1.214 46 F CB -0.459 38.168 39.000 -0.620 0.000 0.978 46 F HN 0.027 nan 8.300 nan 0.000 0.474 47 V N 0.297 120.207 119.914 -0.007 0.000 2.407 47 V HA -0.327 3.793 4.120 0.000 0.000 0.248 47 V C 2.538 178.523 176.094 -0.181 0.000 1.055 47 V CA 2.283 64.529 62.300 -0.089 0.000 1.049 47 V CB -1.078 30.742 31.823 -0.004 0.000 0.662 47 V HN 0.543 nan 8.190 nan 0.000 0.455 48 H N 0.129 119.041 119.070 -0.264 0.000 2.353 48 H HA -0.173 4.383 4.556 0.000 0.000 0.300 48 H C 2.091 177.141 175.328 -0.464 0.000 1.090 48 H CA 1.894 57.707 56.048 -0.392 0.000 1.327 48 H CB 0.126 29.662 29.762 -0.377 0.000 1.383 48 H HN 0.412 nan 8.280 nan 0.000 0.508 49 D N 0.141 120.334 120.400 -0.345 0.000 2.097 49 D HA -0.137 4.503 4.640 0.000 0.000 0.195 49 D C 2.530 178.627 176.300 -0.339 0.000 0.989 49 D CA 1.121 54.924 54.000 -0.328 0.000 0.827 49 D CB -0.764 39.919 40.800 -0.195 0.000 0.966 49 D HN 0.371 nan 8.370 nan 0.000 0.456 50 c N 0.261 118.605 118.600 -0.426 0.000 2.425 50 c HA -0.137 4.433 4.570 0.000 0.000 0.277 50 c C 3.038 176.994 174.090 -0.224 0.000 1.280 50 c CA 0.073 56.198 56.329 -0.340 0.000 1.744 50 c CB -1.002 41.282 42.510 -0.377 0.000 1.989 50 c HN 0.487 nan 8.230 nan 0.000 0.491 51 c N -0.204 118.245 118.600 -0.252 0.000 2.432 51 c HA -0.122 4.448 4.570 0.000 0.000 0.277 51 c C 2.666 176.703 174.090 -0.088 0.000 1.249 51 c CA 0.973 57.188 56.329 -0.189 0.000 1.725 51 c CB -1.465 40.900 42.510 -0.240 0.000 2.028 51 c HN 0.648 nan 8.230 nan 0.000 0.477 52 Y N 1.213 121.308 120.300 -0.341 0.000 2.224 52 Y HA 0.027 4.577 4.550 -0.000 0.000 0.289 52 Y C 2.705 178.489 175.900 -0.194 0.000 1.146 52 Y CA 1.295 59.225 58.100 -0.284 0.000 1.182 52 Y CB -1.535 36.731 38.460 -0.323 0.000 0.983 52 Y HN 0.440 nan 8.280 nan 0.000 0.524 53 G N -0.060 108.721 108.800 -0.031 0.000 2.448 53 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 53 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 53 G C 1.507 176.369 174.900 -0.063 0.000 1.127 53 G CA 0.726 45.788 45.100 -0.062 0.000 0.766 53 G HN 0.321 nan 8.290 nan 0.000 0.552 54 N N 0.318 118.979 118.700 -0.066 0.000 2.520 54 N HA 0.004 4.744 4.740 0.000 0.000 0.185 54 N C 0.634 176.111 175.510 -0.056 0.000 1.068 54 N CA 0.490 53.504 53.050 -0.060 0.000 0.911 54 N CB 0.052 38.501 38.487 -0.063 0.000 0.961 54 N HN 0.305 nan 8.380 nan 0.000 0.446 55 L N 1.068 122.255 121.223 -0.061 0.000 2.581 55 L HA 0.416 4.756 4.340 0.000 0.000 0.241 55 L C -2.345 174.479 176.870 -0.077 0.000 1.265 55 L CA -1.627 53.170 54.840 -0.072 0.000 0.954 55 L CB 1.178 43.180 42.059 -0.095 0.000 1.269 55 L HN -0.328 nan 8.230 nan 0.000 0.475 68 P HA -0.101 nan 4.420 nan 0.000 0.221 68 P C 1.267 178.457 177.300 -0.183 0.000 1.145 68 P CA 1.132 63.968 63.100 -0.441 0.000 0.795 68 P CB 0.521 31.406 31.700 -1.358 0.000 0.775 69 K N -0.333 120.009 120.400 -0.097 0.000 2.097 69 K HA -0.048 4.272 4.320 0.000 0.000 0.205 69 K C 2.050 178.672 176.600 0.036 0.000 1.050 69 K CA 1.983 58.289 56.287 0.032 0.000 0.938 69 K CB -0.322 32.208 32.500 0.049 0.000 0.718 69 K HN 0.288 nan 8.250 nan 0.000 0.442 70 S N -0.295 115.406 115.700 0.001 0.000 2.539 70 S HA 0.004 4.474 4.470 0.000 0.000 0.226 70 S C 0.491 175.086 174.600 -0.007 0.000 1.054 70 S CA -0.354 57.849 58.200 0.005 0.000 0.910 70 S CB 0.114 63.316 63.200 0.003 0.000 0.818 70 S HN 0.040 nan 8.310 nan 0.000 0.490 71 D N 2.670 123.061 120.400 -0.014 0.000 2.383 71 D HA 0.220 4.860 4.640 0.000 0.000 0.252 71 D C -0.278 176.020 176.300 -0.003 0.000 1.166 71 D CA 0.114 54.111 54.000 -0.004 0.000 0.879 71 D CB 0.600 41.398 40.800 -0.004 0.000 1.164 71 D HN 0.268 nan 8.370 nan 0.000 0.462 72 R N 3.038 123.521 120.500 -0.028 0.000 2.349 72 R HA 0.360 4.700 4.340 0.000 0.000 0.299 72 R C -0.518 175.763 176.300 -0.033 0.000 1.027 72 R CA -0.702 55.331 56.100 -0.112 0.000 0.958 72 R CB 0.983 31.230 30.300 -0.089 0.000 1.047 72 R HN 0.466 nan 8.270 nan 0.000 0.468 73 Y N -0.901 119.443 120.300 0.075 0.000 2.630 73 Y HA 0.603 5.153 4.550 0.000 0.000 0.337 73 Y C -0.651 175.325 175.900 0.126 0.000 1.051 73 Y CA -1.524 56.625 58.100 0.083 0.000 1.121 73 Y CB 1.021 39.529 38.460 0.079 0.000 1.299 73 Y HN 0.073 nan 8.280 nan 0.000 0.498 74 K N 1.627 122.238 120.400 0.351 0.000 2.207 74 K HA 0.428 4.748 4.320 0.000 0.000 0.255 74 K C -1.527 175.304 176.600 0.386 0.000 0.941 74 K CA -0.686 55.756 56.287 0.258 0.000 0.825 74 K CB 2.121 34.686 32.500 0.109 0.000 1.119 74 K HN 0.981 nan 8.250 nan 0.000 0.430 75 Y N -1.229 119.178 120.300 0.177 0.000 2.625 75 Y HA 0.604 5.154 4.550 0.000 0.000 0.338 75 Y C -0.857 175.095 175.900 0.088 0.000 1.123 75 Y CA -1.262 56.918 58.100 0.133 0.000 1.046 75 Y CB 1.478 40.037 38.460 0.165 0.000 1.299 75 Y HN 0.534 nan 8.280 nan 0.000 0.464 76 K N 0.887 121.356 120.400 0.116 0.000 2.409 76 K HA 0.739 5.059 4.320 0.000 0.000 0.252 76 K C -1.310 175.369 176.600 0.132 0.000 1.036 76 K CA -1.370 54.923 56.287 0.010 0.000 0.871 76 K CB 2.256 34.764 32.500 0.013 0.000 1.374 76 K HN 0.726 nan 8.250 nan 0.000 0.459 77 R N 1.114 121.660 120.500 0.075 0.000 2.393 77 R HA 0.348 4.688 4.340 0.000 0.000 0.315 77 R C -0.950 175.384 176.300 0.056 0.000 0.952 77 R CA -0.934 55.224 56.100 0.096 0.000 0.842 77 R CB 1.558 31.915 30.300 0.095 0.000 1.163 77 R HN 0.374 nan 8.270 nan 0.000 0.450 78 V N 4.798 124.745 119.914 0.055 0.000 2.348 78 V HA 0.108 4.228 4.120 0.000 0.000 0.270 78 V C 1.055 177.169 176.094 0.033 0.000 1.037 78 V CA -0.411 61.911 62.300 0.036 0.000 0.872 78 V CB 0.184 32.026 31.823 0.031 0.000 1.002 78 V HN 0.854 nan 8.190 nan 0.000 0.464 79 N N 4.048 122.765 118.700 0.027 0.000 1.241 79 N HA -0.263 4.477 4.740 0.000 0.000 0.135 79 N C 1.385 176.914 175.510 0.033 0.000 0.723 79 N CA 2.036 55.101 53.050 0.024 0.000 0.950 79 N CB -1.024 37.475 38.487 0.020 0.000 1.215 79 N HN 0.780 nan 8.380 nan 0.000 0.520 80 G N 0.255 109.074 108.800 0.032 0.000 2.838 80 G HA2 0.461 4.422 3.960 0.000 0.000 0.210 80 G HA3 0.461 4.422 3.960 0.000 0.000 0.210 80 G C 0.334 175.262 174.900 0.046 0.000 1.153 80 G CA 0.886 46.009 45.100 0.038 0.000 0.778 80 G HN 0.804 nan 8.290 nan 0.000 0.539 81 A N 0.409 123.254 122.820 0.041 0.000 2.440 81 A HA 0.567 4.887 4.320 0.000 0.000 0.251 81 A C -0.012 177.612 177.584 0.067 0.000 1.089 81 A CA -0.263 51.798 52.037 0.040 0.000 0.779 81 A CB 0.224 19.241 19.000 0.028 0.000 1.022 81 A HN 0.244 nan 8.150 nan 0.000 0.492 82 I N 2.554 123.160 120.570 0.060 0.000 2.371 82 I HA 0.238 4.408 4.170 0.000 0.000 0.290 82 I C -0.579 175.583 176.117 0.075 0.000 1.028 82 I CA -0.134 61.224 61.300 0.096 0.000 1.345 82 I CB 1.286 39.286 38.000 -0.000 0.000 1.407 82 I HN 0.265 nan 8.210 nan 0.000 0.501 83 V N 6.369 126.362 119.914 0.132 0.000 2.376 83 V HA 0.199 4.319 4.120 0.000 0.000 0.287 83 V C -0.121 176.051 176.094 0.130 0.000 1.015 83 V CA -0.701 61.653 62.300 0.091 0.000 0.834 83 V CB 1.321 33.187 31.823 0.072 0.000 1.001 83 V HN 0.814 nan 8.190 nan 0.000 0.428 84 c N 4.806 123.448 118.600 0.070 0.000 2.629 84 c HA 0.277 4.847 4.570 0.000 0.000 0.410 84 c C 0.936 175.073 174.090 0.078 0.000 1.339 84 c CA -0.427 55.947 56.329 0.075 0.000 1.810 84 c CB -0.914 41.571 42.510 -0.041 0.000 2.549 84 c HN 0.816 nan 8.230 nan 0.000 0.589 85 E N 1.495 121.765 120.200 0.117 0.000 2.283 85 E HA 0.269 4.619 4.350 0.000 0.000 0.267 85 E C -0.045 176.595 176.600 0.067 0.000 1.045 85 E CA -0.558 55.891 56.400 0.081 0.000 0.884 85 E CB 1.123 30.873 29.700 0.084 0.000 1.106 85 E HN 0.553 nan 8.360 nan 0.000 0.408 89 T N -0.929 113.642 114.554 0.028 0.000 2.766 89 T HA 0.415 4.765 4.350 0.000 0.000 0.295 89 T C 1.991 176.695 174.700 0.007 0.000 1.024 89 T CA 1.129 63.237 62.100 0.014 0.000 1.018 89 T CB 1.188 70.063 68.868 0.011 0.000 1.002 89 T HN 1.579 nan 8.240 nan 0.000 0.532 90 S N -0.194 115.504 115.700 -0.004 0.000 2.368 90 S HA -0.160 4.310 4.470 0.000 0.000 0.225 90 S C 2.217 176.804 174.600 -0.021 0.000 1.030 90 S CA 1.125 59.317 58.200 -0.014 0.000 0.999 90 S CB -1.437 61.753 63.200 -0.018 0.000 0.844 90 S HN 0.810 nan 8.310 nan 0.000 0.459 91 c N 2.010 120.597 118.600 -0.021 0.000 2.413 91 c HA -0.033 4.537 4.570 0.000 0.000 0.276 91 c C 2.910 176.989 174.090 -0.019 0.000 1.236 91 c CA 1.162 57.472 56.329 -0.032 0.000 1.735 91 c CB -1.408 41.081 42.510 -0.034 0.000 2.031 91 c HN 0.688 nan 8.230 nan 0.000 0.474 92 E N 0.747 120.957 120.200 0.017 0.000 2.077 92 E HA -0.173 4.177 4.350 0.000 0.000 0.193 92 E C 1.875 178.484 176.600 0.015 0.000 0.989 92 E CA 1.176 57.620 56.400 0.073 0.000 0.800 92 E CB -0.185 29.583 29.700 0.114 0.000 0.746 92 E HN 0.604 nan 8.360 nan 0.000 0.452 93 N N 0.807 119.501 118.700 -0.011 0.000 2.120 93 N HA -0.147 4.593 4.740 0.000 0.000 0.188 93 N C 1.716 177.166 175.510 -0.099 0.000 1.024 93 N CA 1.150 54.170 53.050 -0.050 0.000 0.852 93 N CB -0.222 38.247 38.487 -0.030 0.000 1.003 93 N HN 0.144 nan 8.380 nan 0.000 0.424 94 R N 0.392 120.843 120.500 -0.081 0.000 2.073 94 R HA 0.143 4.483 4.340 0.000 0.000 0.229 94 R C 2.325 178.556 176.300 -0.116 0.000 1.120 94 R CA 0.640 56.686 56.100 -0.091 0.000 0.967 94 R CB -0.288 29.970 30.300 -0.070 0.000 0.862 94 R HN 0.207 nan 8.270 nan 0.000 0.436 95 I N 0.229 120.728 120.570 -0.118 0.000 2.163 95 I HA -0.387 3.783 4.170 0.000 0.000 0.243 95 I C 2.728 178.675 176.117 -0.283 0.000 1.085 95 I CA 1.081 62.309 61.300 -0.119 0.000 1.347 95 I CB -0.415 37.552 38.000 -0.054 0.000 1.044 95 I HN 0.328 nan 8.210 nan 0.000 0.408 96 c N 1.233 119.491 118.600 -0.570 0.000 2.413 96 c HA -0.174 4.396 4.570 0.000 0.000 0.276 96 c C 2.855 176.656 174.090 -0.481 0.000 1.236 96 c CA 1.260 56.996 56.329 -0.989 0.000 1.735 96 c CB -0.979 41.008 42.510 -0.873 0.000 2.031 96 c HN 0.452 nan 8.230 nan 0.000 0.474 97 E N -0.183 119.846 120.200 -0.285 0.000 2.110 97 E HA -0.167 4.183 4.350 0.000 0.000 0.193 97 E C 2.277 178.776 176.600 -0.167 0.000 0.988 97 E CA 1.536 57.823 56.400 -0.189 0.000 0.804 97 E CB -0.712 28.910 29.700 -0.131 0.000 0.745 97 E HN 0.768 nan 8.360 nan 0.000 0.458 98 c N 1.253 119.762 118.600 -0.150 0.000 2.429 98 c HA -0.121 4.449 4.570 0.000 0.000 0.277 98 c C 2.285 176.308 174.090 -0.111 0.000 1.262 98 c CA 0.646 56.902 56.329 -0.122 0.000 1.733 98 c CB -0.745 41.706 42.510 -0.099 0.000 2.010 98 c HN 0.388 nan 8.230 nan 0.000 0.483 99 D N 0.571 120.865 120.400 -0.177 0.000 2.097 99 D HA -0.118 4.522 4.640 0.000 0.000 0.197 99 D C 2.135 178.355 176.300 -0.134 0.000 0.984 99 D CA 1.031 54.871 54.000 -0.267 0.000 0.826 99 D CB -0.503 40.191 40.800 -0.178 0.000 0.973 99 D HN 0.523 nan 8.370 nan 0.000 0.460 100 K N 0.820 121.106 120.400 -0.190 0.000 2.044 100 K HA -0.189 4.131 4.320 0.000 0.000 0.210 100 K C 2.001 178.516 176.600 -0.142 0.000 1.049 100 K CA 1.644 57.829 56.287 -0.171 0.000 0.927 100 K CB -0.134 32.253 32.500 -0.187 0.000 0.713 100 K HN 0.044 nan 8.250 nan 0.000 0.443 101 A N 0.956 123.688 122.820 -0.147 0.000 1.902 101 A HA -0.117 4.203 4.320 0.000 0.000 0.217 101 A C 2.371 179.825 177.584 -0.216 0.000 1.181 101 A CA 2.027 53.975 52.037 -0.148 0.000 0.623 101 A CB -0.925 17.999 19.000 -0.127 0.000 0.818 101 A HN 0.545 nan 8.150 nan 0.000 0.443 102 A N -0.224 122.432 122.820 -0.273 0.000 1.902 102 A HA 0.160 4.480 4.320 0.000 0.000 0.217 102 A C 2.512 179.671 177.584 -0.708 0.000 1.181 102 A CA 2.137 53.843 52.037 -0.552 0.000 0.623 102 A CB -1.018 17.602 19.000 -0.632 0.000 0.818 102 A HN 1.067 nan 8.150 nan 0.000 0.443 103 A N -0.053 122.590 122.820 -0.295 0.000 1.902 103 A HA -0.081 4.239 4.320 0.000 0.000 0.217 103 A C 2.124 179.630 177.584 -0.130 0.000 1.181 103 A CA 1.520 53.463 52.037 -0.157 0.000 0.623 103 A CB -0.614 18.368 19.000 -0.029 0.000 0.818 103 A HN 0.495 nan 8.150 nan 0.000 0.443 104 I N -0.911 119.581 120.570 -0.130 0.000 2.226 104 I HA -0.313 3.857 4.170 0.000 0.000 0.245 104 I C 2.707 178.770 176.117 -0.089 0.000 1.100 104 I CA 1.310 62.560 61.300 -0.084 0.000 1.374 104 I CB -0.441 37.512 38.000 -0.078 0.000 1.057 104 I HN 0.560 nan 8.210 nan 0.000 0.413 105 c N 0.905 119.400 118.600 -0.175 0.000 2.429 105 c HA -0.217 4.353 4.570 0.000 0.000 0.277 105 c C 2.810 176.872 174.090 -0.047 0.000 1.262 105 c CA 0.710 56.949 56.329 -0.150 0.000 1.733 105 c CB -1.095 41.270 42.510 -0.242 0.000 2.010 105 c HN 0.424 nan 8.230 nan 0.000 0.483 106 F N 1.371 121.261 119.950 -0.099 0.000 2.126 106 F HA -0.034 4.493 4.527 0.000 0.000 0.299 106 F C 2.527 178.308 175.800 -0.032 0.000 1.096 106 F CA 1.877 59.811 58.000 -0.110 0.000 1.255 106 F CB -1.307 37.480 39.000 -0.355 0.000 0.997 106 F HN 0.186 nan 8.300 nan 0.000 0.479 107 R N 0.809 121.390 120.500 0.136 0.000 2.081 107 R HA -0.192 4.149 4.340 0.000 0.000 0.235 107 R C 2.115 178.457 176.300 0.070 0.000 1.131 107 R CA 1.688 57.837 56.100 0.081 0.000 0.960 107 R CB -0.837 29.487 30.300 0.041 0.000 0.856 107 R HN 0.383 nan 8.270 nan 0.000 0.436 108 Q N -0.573 119.259 119.800 0.055 0.000 2.364 108 Q HA -0.046 4.294 4.340 0.000 0.000 0.207 108 Q C 0.706 176.748 176.000 0.070 0.000 0.970 108 Q CA 1.417 57.248 55.803 0.046 0.000 0.888 108 Q CB 0.136 28.887 28.738 0.021 0.000 0.951 108 Q HN 0.416 nan 8.270 nan 0.000 0.469 109 N N -0.712 118.054 118.700 0.110 0.000 2.294 109 N HA 0.052 4.792 4.740 0.000 0.000 0.186 109 N C 1.400 177.005 175.510 0.158 0.000 1.107 109 N CA 0.042 53.172 53.050 0.134 0.000 0.884 109 N CB 0.251 38.840 38.487 0.170 0.000 1.030 109 N HN 0.242 nan 8.380 nan 0.000 0.482 110 L N 2.091 123.407 121.223 0.155 0.000 2.198 110 L HA -0.317 4.023 4.340 0.000 0.000 0.218 110 L C 1.911 178.863 176.870 0.136 0.000 1.084 110 L CA 1.830 56.753 54.840 0.139 0.000 0.779 110 L CB -0.775 41.325 42.059 0.069 0.000 0.890 110 L HN 0.444 nan 8.230 nan 0.000 0.439 111 N N -1.396 117.368 118.700 0.107 0.000 2.443 111 N HA -0.166 4.574 4.740 0.000 0.000 0.184 111 N C 1.186 176.763 175.510 0.111 0.000 1.037 111 N CA 1.369 54.474 53.050 0.091 0.000 0.896 111 N CB -0.185 38.342 38.487 0.066 0.000 0.959 111 N HN 0.426 nan 8.380 nan 0.000 0.442 112 T N -4.801 109.840 114.554 0.145 0.000 3.091 112 T HA 0.057 4.407 4.350 0.000 0.000 0.277 112 T C 0.033 174.861 174.700 0.214 0.000 0.996 112 T CA -0.761 61.430 62.100 0.151 0.000 0.897 112 T CB -0.648 68.294 68.868 0.124 0.000 1.109 112 T HN 0.262 nan 8.240 nan 0.000 0.534 113 Y N 2.821 123.190 120.300 0.116 0.000 2.810 113 Y HA 0.390 4.940 4.550 0.000 0.000 0.332 113 Y C 0.201 176.205 175.900 0.174 0.000 1.243 113 Y CA 0.049 58.236 58.100 0.143 0.000 1.537 113 Y CB 0.412 38.888 38.460 0.027 0.000 1.265 113 Y HN 0.233 nan 8.280 nan 0.000 0.572 114 S N 5.695 121.359 115.700 -0.060 0.000 2.647 114 S HA 0.307 4.777 4.470 0.000 0.000 0.300 114 S C 0.463 174.953 174.600 -0.183 0.000 1.129 114 S CA -0.897 57.271 58.200 -0.053 0.000 1.029 114 S CB 0.996 64.107 63.200 -0.147 0.000 1.007 114 S HN 0.874 nan 8.310 nan 0.000 0.484 115 K N 2.894 123.294 120.400 0.001 0.000 2.211 115 K HA -0.131 4.189 4.320 0.000 0.000 0.204 115 K C 1.967 178.487 176.600 -0.134 0.000 1.047 115 K CA 1.356 57.658 56.287 0.025 0.000 0.935 115 K CB -0.062 32.486 32.500 0.081 0.000 0.728 115 K HN 0.716 nan 8.250 nan 0.000 0.452 116 K N -0.077 120.161 120.400 -0.270 0.000 2.360 116 K HA -0.172 4.148 4.320 0.000 0.000 0.201 116 K C 0.818 177.190 176.600 -0.381 0.000 1.046 116 K CA 1.380 57.464 56.287 -0.338 0.000 0.940 116 K CB -0.126 32.105 32.500 -0.447 0.000 0.748 116 K HN 0.135 nan 8.250 nan 0.000 0.465 117 Y N 1.062 121.133 120.300 -0.382 0.000 2.466 117 Y HA 0.292 4.842 4.550 -0.000 0.000 0.272 117 Y C 0.731 176.318 175.900 -0.522 0.000 1.169 117 Y CA -0.448 57.268 58.100 -0.639 0.000 1.285 117 Y CB -0.144 37.525 38.460 -1.319 0.000 1.078 117 Y HN -0.045 nan 8.280 nan 0.000 0.523 118 M N 0.423 119.928 119.600 -0.158 0.000 2.239 118 M HA 0.067 4.547 4.480 0.000 0.000 0.348 118 M C 0.527 176.856 176.300 0.048 0.000 1.239 118 M CA 0.486 55.791 55.300 0.009 0.000 1.114 118 M CB 0.347 32.984 32.600 0.061 0.000 1.641 118 M HN 0.177 nan 8.290 nan 0.000 0.453 119 L N 1.788 123.056 121.223 0.075 0.000 3.843 119 L HA -0.278 4.062 4.340 0.000 0.000 0.411 119 L C -0.545 176.375 176.870 0.084 0.000 1.205 119 L CA -0.057 54.820 54.840 0.061 0.000 0.945 119 L CB -2.191 39.884 42.059 0.026 0.000 1.929 119 L HN 0.634 nan 8.230 nan 0.000 0.934 120 Y N 3.884 124.171 120.300 -0.023 0.000 2.620 120 Y HA 0.242 4.792 4.550 -0.000 0.000 0.330 120 Y C -1.119 174.778 175.900 -0.005 0.000 1.186 120 Y CA -1.759 56.327 58.100 -0.024 0.000 1.467 120 Y CB 0.619 39.051 38.460 -0.047 0.000 1.262 120 Y HN 0.008 nan 8.280 nan 0.000 0.550 121 P HA 0.005 nan 4.420 nan 0.000 0.276 121 P C -0.190 177.005 177.300 -0.174 0.000 1.230 121 P CA -0.219 62.775 63.100 -0.177 0.000 0.776 121 P CB 0.949 32.623 31.700 -0.044 0.000 0.888 125 L N 1.519 122.209 121.223 -0.889 0.000 2.627 125 L HA 0.233 4.573 4.340 0.000 0.000 0.233 125 L C -0.263 176.517 176.870 -0.150 0.000 1.144 125 L CA 0.239 54.687 54.840 -0.654 0.000 0.892 125 L CB -0.175 41.398 42.059 -0.810 0.000 1.039 125 L HN 0.320 nan 8.230 nan 0.000 0.442 126 c N 1.093 119.645 118.600 -0.081 0.000 2.335 126 c HA 0.442 5.012 4.570 0.000 0.000 0.318 126 c C 0.115 174.209 174.090 0.006 0.000 1.150 126 c CA -1.017 55.312 56.329 -0.000 0.000 1.466 126 c CB -0.093 42.415 42.510 -0.005 0.000 2.024 126 c HN 0.303 nan 8.230 nan 0.000 0.429 127 K N 1.783 122.194 120.400 0.020 0.000 2.426 127 K HA 0.862 5.182 4.320 0.000 0.000 0.251 127 K C -0.083 176.546 176.600 0.049 0.000 0.941 127 K CA -0.272 56.037 56.287 0.036 0.000 0.808 127 K CB 1.949 34.470 32.500 0.034 0.000 1.265 127 K HN 0.997 nan 8.250 nan 0.000 0.432 128 G N 1.021 109.856 108.800 0.058 0.000 2.675 128 G HA2 -0.117 3.843 3.960 0.000 0.000 0.686 128 G HA3 -0.117 3.843 3.960 0.000 0.000 0.686 128 G C -1.298 173.659 174.900 0.093 0.000 1.215 128 G CA -0.941 44.197 45.100 0.063 0.000 0.777 128 G HN 0.431 nan 8.290 nan 0.000 0.638 129 E N -0.424 119.828 120.200 0.087 0.000 2.266 129 E HA 0.590 4.940 4.350 0.000 0.000 0.277 129 E C -0.317 176.352 176.600 0.115 0.000 1.018 129 E CA -0.572 55.898 56.400 0.117 0.000 0.840 129 E CB 1.788 31.541 29.700 0.089 0.000 1.082 129 E HN 0.552 nan 8.360 nan 0.000 0.395 130 L N 3.628 124.957 121.223 0.178 0.000 2.372 130 L HA 0.339 4.680 4.340 0.000 0.000 0.274 130 L C 0.046 177.064 176.870 0.248 0.000 0.988 130 L CA -0.512 54.402 54.840 0.124 0.000 0.833 130 L CB 1.106 43.148 42.059 -0.027 0.000 1.236 130 L HN 0.319 nan 8.230 nan 0.000 0.410 133 c N 0.000 118.683 118.600 0.138 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.377 56.329 0.081 0.000 1.963 133 c CB 0.000 42.458 42.510 -0.087 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568