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 3hpw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQFKVYTYKR ESRYRLFVDV QSDIIDTPGR RMVIPLASAR LLSDKVSREL DATA SEQUENCE YPVVHIGDES WRMMTTDMAS VPVSVIGEEV ADLSHRENDI KNAINLMFWG DATA SEQUENCE I 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 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.365 55.300 0.108 0.000 0.988 1 M CB 0.000 32.684 32.600 0.141 0.000 1.302 2 Q N 2.722 122.465 119.800 -0.094 0.000 2.286 2 Q HA 0.193 4.529 4.340 -0.008 0.000 0.290 2 Q C -0.594 175.238 176.000 -0.281 0.000 1.049 2 Q CA 1.340 56.919 55.803 -0.374 0.000 0.923 2 Q CB 0.208 28.551 28.738 -0.658 0.000 1.183 2 Q HN 0.693 nan 8.270 nan 0.000 0.383 3 F N 0.075 120.054 119.950 0.049 0.000 2.748 3 F HA -0.281 4.244 4.527 -0.004 0.000 0.370 3 F C 0.194 175.987 175.800 -0.012 0.000 0.620 3 F CA 0.751 58.757 58.000 0.010 0.000 1.233 3 F CB -1.169 37.825 39.000 -0.010 0.000 1.708 3 F HN 0.472 nan 8.300 nan 0.000 0.298 4 K N 1.470 121.937 120.400 0.110 0.000 2.237 4 K HA 0.603 4.919 4.320 -0.008 0.000 0.270 4 K C 0.241 176.722 176.600 -0.198 0.000 1.015 4 K CA -0.311 55.918 56.287 -0.096 0.000 0.949 4 K CB 1.514 33.885 32.500 -0.215 0.000 0.976 4 K HN -0.030 nan 8.250 nan 0.000 0.472 5 V N 3.782 123.477 119.914 -0.367 0.000 2.435 5 V HA 0.341 4.457 4.120 -0.008 0.000 0.290 5 V C -0.821 174.943 176.094 -0.551 0.000 1.030 5 V CA -0.722 61.395 62.300 -0.304 0.000 0.881 5 V CB 0.504 32.182 31.823 -0.242 0.000 0.983 5 V HN 0.540 nan 8.190 nan 0.000 0.445 6 Y N 1.207 121.379 120.300 -0.213 0.000 2.536 6 Y HA 0.567 5.114 4.550 -0.005 0.000 0.347 6 Y C 0.836 176.399 175.900 -0.562 0.000 1.000 6 Y CA -0.913 57.010 58.100 -0.296 0.000 1.051 6 Y CB 1.995 40.357 38.460 -0.163 0.000 1.259 6 Y HN 0.722 nan 8.280 nan 0.000 0.468 7 T N -1.458 112.970 114.554 -0.211 0.000 2.828 7 T HA 0.214 4.559 4.350 -0.008 0.000 0.290 7 T C -1.121 173.422 174.700 -0.263 0.000 1.019 7 T CA -0.335 61.621 62.100 -0.240 0.000 1.031 7 T CB 0.757 69.568 68.868 -0.094 0.000 1.001 7 T HN 0.498 nan 8.240 nan 0.000 0.531 8 Y N 0.864 120.982 120.300 -0.304 0.000 2.334 8 Y HA 0.407 4.952 4.550 -0.008 0.000 0.336 8 Y C 0.143 176.054 175.900 0.019 0.000 0.960 8 Y CA -2.010 56.037 58.100 -0.088 0.000 1.164 8 Y CB 1.218 39.700 38.460 0.036 0.000 1.155 8 Y HN 0.750 nan 8.280 nan 0.000 0.478 9 K N 6.838 127.262 120.400 0.041 0.000 3.192 9 K HA 0.307 4.623 4.320 -0.008 0.000 0.269 9 K C -0.431 176.019 176.600 -0.250 0.000 1.270 9 K CA -0.124 56.112 56.287 -0.085 0.000 1.249 9 K CB 0.105 32.607 32.500 0.003 0.000 1.528 9 K HN 0.400 nan 8.250 nan 0.000 0.360 10 R N 0.778 120.954 120.500 -0.540 0.000 2.643 10 R HA 0.144 4.479 4.340 -0.008 0.000 0.269 10 R C -0.941 175.111 176.300 -0.415 0.000 1.037 10 R CA -0.751 55.036 56.100 -0.520 0.000 0.894 10 R CB 1.510 31.366 30.300 -0.739 0.000 1.238 10 R HN 0.342 nan 8.270 nan 0.000 0.459 11 E N 1.283 121.360 120.200 -0.205 0.000 2.376 11 E HA 0.209 4.555 4.350 -0.008 0.000 0.266 11 E C -0.878 175.683 176.600 -0.065 0.000 1.009 11 E CA 0.417 56.754 56.400 -0.105 0.000 0.902 11 E CB 0.718 30.383 29.700 -0.058 0.000 0.972 11 E HN 0.469 nan 8.360 nan 0.000 0.439 12 S N 2.103 117.808 115.700 0.007 0.000 2.597 12 S HA 0.129 4.594 4.470 -0.008 0.000 0.274 12 S C 0.387 175.027 174.600 0.067 0.000 1.132 12 S CA -0.557 57.698 58.200 0.092 0.000 0.835 12 S CB 0.808 64.199 63.200 0.318 0.000 1.092 12 S HN 0.709 nan 8.310 nan 0.000 0.457 13 R N 0.745 121.230 120.500 -0.024 0.000 2.152 13 R HA -0.015 4.321 4.340 -0.008 0.000 0.232 13 R C -0.382 175.883 176.300 -0.057 0.000 1.117 13 R CA 1.100 57.127 56.100 -0.121 0.000 0.981 13 R CB -0.491 29.630 30.300 -0.299 0.000 0.870 13 R HN 0.494 nan 8.270 nan 0.000 0.451 14 Y N 0.714 121.124 120.300 0.183 0.000 2.342 14 Y HA 0.364 4.910 4.550 -0.008 0.000 0.334 14 Y C 0.929 176.982 175.900 0.256 0.000 1.067 14 Y CA -1.410 56.807 58.100 0.195 0.000 1.128 14 Y CB 1.511 40.071 38.460 0.166 0.000 1.200 14 Y HN -0.134 nan 8.280 nan 0.000 0.464 15 R N 1.751 122.450 120.500 0.332 0.000 2.369 15 R HA 0.386 4.721 4.340 -0.008 0.000 0.210 15 R C -0.605 175.704 176.300 0.015 0.000 0.881 15 R CA 0.178 56.392 56.100 0.190 0.000 1.031 15 R CB 0.393 30.771 30.300 0.131 0.000 1.184 15 R HN 0.563 nan 8.270 nan 0.000 0.581 16 L N 0.769 121.941 121.223 -0.084 0.000 2.371 16 L HA 0.608 4.944 4.340 -0.008 0.000 0.262 16 L C -0.949 175.778 176.870 -0.238 0.000 1.006 16 L CA -1.287 53.362 54.840 -0.319 0.000 0.818 16 L CB 2.259 44.050 42.059 -0.447 0.000 1.354 16 L HN -0.085 nan 8.230 nan 0.000 0.415 17 F N -0.415 119.481 119.950 -0.090 0.000 2.631 17 F HA 0.729 5.253 4.527 -0.006 0.000 0.308 17 F C -1.100 174.675 175.800 -0.042 0.000 1.097 17 F CA -1.321 56.613 58.000 -0.109 0.000 0.952 17 F CB 1.679 40.587 39.000 -0.154 0.000 1.307 17 F HN 0.102 nan 8.300 nan 0.000 0.450 18 V N 2.064 122.120 119.914 0.237 0.000 2.394 18 V HA 0.271 4.386 4.120 -0.008 0.000 0.282 18 V C -0.598 175.609 176.094 0.188 0.000 1.031 18 V CA -0.277 62.131 62.300 0.181 0.000 0.881 18 V CB 1.143 33.019 31.823 0.089 0.000 0.982 18 V HN 0.872 nan 8.190 nan 0.000 0.451 19 D N 4.507 125.049 120.400 0.238 0.000 2.417 19 D HA 0.067 4.702 4.640 -0.008 0.000 0.250 19 D C 0.655 176.920 176.300 -0.058 0.000 1.166 19 D CA 0.533 54.591 54.000 0.096 0.000 0.881 19 D CB 1.775 42.691 40.800 0.193 0.000 1.164 19 D HN 0.578 nan 8.370 nan 0.000 0.467 20 V N 1.394 121.240 119.914 -0.113 0.000 3.346 20 V HA 0.247 4.363 4.120 -0.008 0.000 0.309 20 V C 0.518 176.490 176.094 -0.204 0.000 1.457 20 V CA -0.528 61.668 62.300 -0.174 0.000 1.069 20 V CB -0.368 31.423 31.823 -0.053 0.000 0.944 20 V HN 0.514 nan 8.190 nan 0.000 0.449 21 Q N 1.516 121.207 119.800 -0.183 0.000 2.299 21 Q HA 0.419 4.755 4.340 -0.008 0.000 0.246 21 Q C 0.454 176.345 176.000 -0.181 0.000 0.935 21 Q CA 0.077 55.789 55.803 -0.152 0.000 0.887 21 Q CB 1.352 30.017 28.738 -0.121 0.000 1.223 21 Q HN 0.616 nan 8.270 nan 0.000 0.439 22 S N 2.197 117.817 115.700 -0.134 0.000 2.563 22 S HA -0.041 4.424 4.470 -0.008 0.000 0.284 22 S C 0.254 174.797 174.600 -0.095 0.000 1.331 22 S CA -0.297 57.834 58.200 -0.115 0.000 1.047 22 S CB 0.394 63.554 63.200 -0.066 0.000 0.859 22 S HN 0.728 nan 8.310 nan 0.000 0.514 23 D N 2.761 123.114 120.400 -0.080 0.000 2.347 23 D HA -0.016 4.620 4.640 -0.008 0.000 0.215 23 D C 1.481 177.762 176.300 -0.031 0.000 0.976 23 D CA 0.809 54.780 54.000 -0.049 0.000 0.884 23 D CB -0.166 40.617 40.800 -0.027 0.000 0.915 23 D HN 0.767 nan 8.370 nan 0.000 0.526 24 I N -2.550 118.003 120.570 -0.029 0.000 3.603 24 I HA 0.058 4.223 4.170 -0.008 0.000 0.297 24 I C 0.076 176.178 176.117 -0.026 0.000 1.269 24 I CA 0.148 61.436 61.300 -0.021 0.000 1.361 24 I CB 0.322 38.314 38.000 -0.013 0.000 1.063 24 I HN -0.297 nan 8.210 nan 0.000 0.448 25 I N 3.380 123.928 120.570 -0.037 0.000 2.310 25 I HA 0.275 4.441 4.170 -0.008 0.000 0.287 25 I C -0.749 175.342 176.117 -0.043 0.000 1.073 25 I CA -0.038 61.238 61.300 -0.040 0.000 1.216 25 I CB 0.142 38.113 38.000 -0.048 0.000 1.415 25 I HN 0.119 nan 8.210 nan 0.000 0.480 26 D N 5.467 125.846 120.400 -0.035 0.000 2.412 26 D HA 0.225 4.860 4.640 -0.008 0.000 0.224 26 D C 0.010 176.289 176.300 -0.035 0.000 1.093 26 D CA -0.182 53.797 54.000 -0.035 0.000 0.850 26 D CB 1.007 41.791 40.800 -0.026 0.000 1.046 26 D HN 0.478 nan 8.370 nan 0.000 0.507 27 T N 2.129 116.657 114.554 -0.042 0.000 3.016 27 T HA 0.492 4.837 4.350 -0.008 0.000 0.335 27 T C -2.426 172.250 174.700 -0.040 0.000 1.176 27 T CA -2.069 60.007 62.100 -0.041 0.000 0.987 27 T CB 0.905 69.745 68.868 -0.048 0.000 1.073 27 T HN 0.116 nan 8.240 nan 0.000 0.547 28 P HA 0.273 nan 4.420 nan 0.000 0.261 28 P C 1.252 178.533 177.300 -0.031 0.000 1.183 28 P CA 1.037 64.120 63.100 -0.029 0.000 0.761 28 P CB 0.197 31.884 31.700 -0.022 0.000 0.785 29 G N 2.418 111.197 108.800 -0.035 0.000 2.176 29 G HA2 -0.234 3.722 3.960 -0.008 0.000 0.253 29 G HA3 -0.234 3.722 3.960 -0.008 0.000 0.253 29 G C 0.162 175.035 174.900 -0.046 0.000 0.979 29 G CA -0.334 44.745 45.100 -0.035 0.000 0.641 29 G HN 0.603 nan 8.290 nan 0.000 0.530 30 R N -0.920 119.544 120.500 -0.059 0.000 2.739 30 R HA 0.793 5.129 4.340 -0.008 0.000 0.271 30 R C -0.828 175.412 176.300 -0.101 0.000 1.010 30 R CA -1.083 54.969 56.100 -0.078 0.000 0.897 30 R CB 1.497 31.756 30.300 -0.069 0.000 1.236 30 R HN 0.112 nan 8.270 nan 0.000 0.466 31 R N 1.222 121.639 120.500 -0.139 0.000 2.698 31 R HA 0.340 4.675 4.340 -0.008 0.000 0.275 31 R C -1.058 175.128 176.300 -0.190 0.000 1.001 31 R CA -1.220 54.787 56.100 -0.155 0.000 0.896 31 R CB 1.904 32.100 30.300 -0.173 0.000 1.218 31 R HN 0.509 nan 8.270 nan 0.000 0.462 32 M N 2.964 122.469 119.600 -0.158 0.000 2.185 32 M HA 0.342 4.818 4.480 -0.008 0.000 0.357 32 M C -0.621 175.566 176.300 -0.188 0.000 1.260 32 M CA -0.353 54.850 55.300 -0.161 0.000 1.124 32 M CB 0.764 33.300 32.600 -0.106 0.000 1.600 32 M HN 0.433 nan 8.290 nan 0.000 0.467 33 V N 3.818 123.582 119.914 -0.249 0.000 3.130 33 V HA 0.729 4.845 4.120 -0.008 0.000 0.310 33 V C -1.098 174.883 176.094 -0.189 0.000 1.158 33 V CA -0.931 61.217 62.300 -0.255 0.000 1.029 33 V CB 2.196 33.670 31.823 -0.581 0.000 1.057 33 V HN 0.850 nan 8.190 nan 0.000 0.436 34 I N 3.541 124.057 120.570 -0.091 0.000 2.418 34 I HA 0.500 4.666 4.170 -0.008 0.000 0.287 34 I C -2.478 173.596 176.117 -0.071 0.000 1.008 34 I CA -2.149 59.101 61.300 -0.084 0.000 1.104 34 I CB 2.728 40.703 38.000 -0.041 0.000 1.264 34 I HN 0.543 nan 8.210 nan 0.000 0.438 35 P HA 0.226 nan 4.420 nan 0.000 0.272 35 P C -1.007 176.115 177.300 -0.297 0.000 1.223 35 P CA -0.152 62.762 63.100 -0.309 0.000 0.784 35 P CB 0.966 32.146 31.700 -0.867 0.000 0.923 36 L N 1.070 122.193 121.223 -0.166 0.000 2.331 36 L HA 0.750 5.085 4.340 -0.008 0.000 0.275 36 L C 0.455 177.450 176.870 0.207 0.000 1.022 36 L CA -0.940 53.907 54.840 0.011 0.000 0.812 36 L CB 1.678 43.724 42.059 -0.021 0.000 1.257 36 L HN 0.378 nan 8.230 nan 0.000 0.435 37 A N 1.301 124.326 122.820 0.341 0.000 2.374 37 A HA 0.563 4.879 4.320 -0.008 0.000 0.317 37 A C -0.296 177.513 177.584 0.374 0.000 1.094 37 A CA -0.509 51.782 52.037 0.423 0.000 0.765 37 A CB 1.775 20.975 19.000 0.333 0.000 1.268 37 A HN 0.603 nan 8.150 nan 0.000 0.438 38 S N 0.908 116.706 115.700 0.163 0.000 2.544 38 S HA 0.265 4.730 4.470 -0.008 0.000 0.290 38 S C 1.475 175.954 174.600 -0.202 0.000 1.276 38 S CA 0.181 58.171 58.200 -0.349 0.000 1.075 38 S CB 0.357 63.340 63.200 -0.360 0.000 0.849 38 S HN 1.637 nan 8.310 nan 0.000 0.494 39 A N 5.033 127.685 122.820 -0.280 0.000 1.972 39 A HA -0.088 4.228 4.320 -0.008 0.000 0.219 39 A C 2.286 179.804 177.584 -0.109 0.000 1.169 39 A CA 1.602 53.556 52.037 -0.138 0.000 0.635 39 A CB -0.716 18.201 19.000 -0.138 0.000 0.810 39 A HN 1.162 nan 8.150 nan 0.000 0.446 40 R N -0.142 120.274 120.500 -0.140 0.000 2.293 40 R HA 0.149 4.484 4.340 -0.008 0.000 0.219 40 R C 1.551 177.810 176.300 -0.069 0.000 1.091 40 R CA 1.314 57.356 56.100 -0.095 0.000 1.004 40 R CB -1.779 28.459 30.300 -0.104 0.000 0.865 40 R HN 0.599 nan 8.270 nan 0.000 0.469 41 L N -0.275 120.909 121.223 -0.066 0.000 2.554 41 L HA 0.324 4.660 4.340 -0.008 0.000 0.226 41 L C 0.100 176.947 176.870 -0.039 0.000 1.137 41 L CA 0.193 55.008 54.840 -0.041 0.000 0.863 41 L CB -0.168 41.879 42.059 -0.020 0.000 0.985 41 L HN 0.154 nan 8.230 nan 0.000 0.451 42 L N -0.824 120.372 121.223 -0.045 0.000 2.329 42 L HA 0.307 4.643 4.340 -0.008 0.000 0.279 42 L C 0.551 177.395 176.870 -0.043 0.000 1.014 42 L CA -0.062 54.745 54.840 -0.054 0.000 0.814 42 L CB 1.807 43.824 42.059 -0.070 0.000 1.257 42 L HN -0.043 nan 8.230 nan 0.000 0.424 43 S N -0.345 115.329 115.700 -0.042 0.000 2.624 43 S HA 0.166 4.631 4.470 -0.008 0.000 0.263 43 S C 0.676 175.264 174.600 -0.019 0.000 1.287 43 S CA -0.104 58.079 58.200 -0.028 0.000 0.990 43 S CB 0.733 63.918 63.200 -0.025 0.000 0.950 43 S HN 0.694 nan 8.310 nan 0.000 0.561 44 D N -0.116 120.279 120.400 -0.009 0.000 2.371 44 D HA -0.051 4.584 4.640 -0.008 0.000 0.221 44 D C 1.165 177.469 176.300 0.007 0.000 0.986 44 D CA 0.770 54.770 54.000 0.001 0.000 0.899 44 D CB -0.254 40.548 40.800 0.003 0.000 0.902 44 D HN 0.642 nan 8.370 nan 0.000 0.530 45 K N 0.089 120.491 120.400 0.002 0.000 2.296 45 K HA 0.063 4.378 4.320 -0.008 0.000 0.200 45 K C 0.248 176.859 176.600 0.020 0.000 1.048 45 K CA 0.181 56.474 56.287 0.009 0.000 0.966 45 K CB 0.367 32.869 32.500 0.003 0.000 0.754 45 K HN 0.061 nan 8.250 nan 0.000 0.466 46 V N 2.741 122.660 119.914 0.010 0.000 2.450 46 V HA -0.058 4.058 4.120 -0.008 0.000 0.281 46 V C 0.534 176.683 176.094 0.092 0.000 1.019 46 V CA -0.131 62.184 62.300 0.025 0.000 1.062 46 V CB 0.943 32.729 31.823 -0.062 0.000 0.979 46 V HN 0.203 nan 8.190 nan 0.000 0.477 47 S N 5.628 121.417 115.700 0.149 0.000 2.575 47 S HA 0.026 4.492 4.470 -0.008 0.000 0.295 47 S C 1.344 176.040 174.600 0.160 0.000 1.267 47 S CA -0.075 58.206 58.200 0.136 0.000 1.074 47 S CB 0.088 63.360 63.200 0.120 0.000 0.829 47 S HN 0.711 nan 8.310 nan 0.000 0.497 48 R N 2.860 123.417 120.500 0.096 0.000 2.276 48 R HA 0.016 4.352 4.340 -0.008 0.000 0.203 48 R C 1.569 177.898 176.300 0.048 0.000 1.017 48 R CA 0.511 56.660 56.100 0.082 0.000 1.010 48 R CB 0.037 30.372 30.300 0.059 0.000 0.900 48 R HN 0.652 nan 8.270 nan 0.000 0.469 49 E N 0.868 121.086 120.200 0.029 0.000 2.046 49 E HA -0.148 4.198 4.350 -0.008 0.000 0.190 49 E C 1.863 178.425 176.600 -0.064 0.000 0.982 49 E CA 0.872 57.269 56.400 -0.006 0.000 0.800 49 E CB -0.093 29.606 29.700 -0.002 0.000 0.756 49 E HN 0.146 nan 8.360 nan 0.000 0.449 50 L N -0.416 120.734 121.223 -0.121 0.000 2.209 50 L HA -0.045 4.290 4.340 -0.008 0.000 0.207 50 L C 0.214 176.743 176.870 -0.568 0.000 1.094 50 L CA 1.259 55.876 54.840 -0.371 0.000 0.790 50 L CB 0.013 41.776 42.059 -0.494 0.000 0.932 50 L HN -0.013 nan 8.230 nan 0.000 0.447 51 Y N 0.134 120.430 120.300 -0.006 0.000 2.748 51 Y HA 0.454 4.999 4.550 -0.008 0.000 0.359 51 Y C -2.248 173.651 175.900 -0.000 0.000 1.030 51 Y CA -3.251 54.847 58.100 -0.003 0.000 1.169 51 Y CB -0.076 38.385 38.460 0.001 0.000 1.127 51 Y HN 0.041 nan 8.280 nan 0.000 0.644 52 P HA -0.003 nan 4.420 nan 0.000 0.268 52 P C -0.286 177.043 177.300 0.048 0.000 1.208 52 P CA 0.047 63.177 63.100 0.050 0.000 0.777 52 P CB 1.073 32.782 31.700 0.016 0.000 0.875 53 V N 3.758 123.679 119.914 0.012 0.000 2.383 53 V HA 0.330 4.445 4.120 -0.008 0.000 0.275 53 V C 0.515 176.508 176.094 -0.168 0.000 1.036 53 V CA -0.293 61.974 62.300 -0.055 0.000 0.889 53 V CB 1.201 32.991 31.823 -0.054 0.000 0.985 53 V HN 0.382 nan 8.190 nan 0.000 0.459 54 V N 2.355 122.150 119.914 -0.198 0.000 2.960 54 V HA 0.731 4.846 4.120 -0.008 0.000 0.315 54 V C -0.895 175.002 176.094 -0.328 0.000 1.087 54 V CA -0.872 61.296 62.300 -0.221 0.000 0.982 54 V CB 2.043 33.850 31.823 -0.028 0.000 1.039 54 V HN 0.880 nan 8.190 nan 0.000 0.437 55 H N 2.284 121.477 119.070 0.205 0.000 2.495 55 H HA 0.777 5.329 4.556 -0.007 0.000 0.348 55 H C -0.756 174.713 175.328 0.235 0.000 1.113 55 H CA -0.571 55.616 56.048 0.232 0.000 1.195 55 H CB 1.850 31.705 29.762 0.155 0.000 1.521 55 H HN 0.704 nan 8.280 nan 0.000 0.509 56 I N 2.966 123.766 120.570 0.383 0.000 2.411 56 I HA 0.377 4.542 4.170 -0.008 0.000 0.284 56 I C 0.989 177.247 176.117 0.235 0.000 1.012 56 I CA -0.259 61.185 61.300 0.240 0.000 1.119 56 I CB 1.235 39.307 38.000 0.121 0.000 1.261 56 I HN 0.980 nan 8.210 nan 0.000 0.448 57 G N 5.754 114.645 108.800 0.152 0.000 2.622 57 G HA2 -0.313 3.642 3.960 -0.008 0.000 0.307 57 G HA3 -0.313 3.642 3.960 -0.008 0.000 0.307 57 G C 0.481 175.456 174.900 0.125 0.000 1.226 57 G CA 0.610 45.779 45.100 0.114 0.000 0.997 57 G HN 0.611 nan 8.290 nan 0.000 0.551 58 D N 1.596 122.060 120.400 0.108 0.000 2.347 58 D HA 0.285 4.920 4.640 -0.008 0.000 0.213 58 D C 1.083 177.446 176.300 0.105 0.000 0.985 58 D CA 1.036 55.086 54.000 0.083 0.000 0.879 58 D CB 0.200 41.031 40.800 0.051 0.000 0.919 58 D HN 0.385 nan 8.370 nan 0.000 0.526 59 E N -0.206 120.086 120.200 0.153 0.000 2.212 59 E HA 0.490 4.836 4.350 -0.008 0.000 0.270 59 E C -0.023 176.618 176.600 0.067 0.000 0.956 59 E CA -0.903 55.537 56.400 0.067 0.000 0.825 59 E CB 2.054 31.770 29.700 0.027 0.000 1.167 59 E HN 0.219 nan 8.360 nan 0.000 0.400 60 S N -0.011 115.575 115.700 -0.190 0.000 2.549 60 S HA 0.740 5.206 4.470 -0.008 0.000 0.297 60 S C -1.081 173.173 174.600 -0.577 0.000 1.115 60 S CA -0.896 57.177 58.200 -0.213 0.000 1.059 60 S CB 0.640 63.774 63.200 -0.110 0.000 1.046 60 S HN 0.594 nan 8.310 nan 0.000 0.506 61 W N 0.549 121.794 121.300 -0.092 0.000 3.022 61 W HA 0.532 5.188 4.660 -0.006 0.000 0.335 61 W C -0.037 176.447 176.519 -0.059 0.000 1.133 61 W CA -0.838 56.477 57.345 -0.050 0.000 1.219 61 W CB 1.567 31.006 29.460 -0.036 0.000 1.409 61 W HN 0.400 nan 8.180 nan 0.000 0.507 62 R N 2.822 123.436 120.500 0.190 0.000 2.297 62 R HA 0.404 4.739 4.340 -0.008 0.000 0.308 62 R C -0.286 176.105 176.300 0.153 0.000 1.029 62 R CA -0.974 55.207 56.100 0.134 0.000 0.929 62 R CB 1.639 31.994 30.300 0.093 0.000 1.046 62 R HN 0.643 nan 8.270 nan 0.000 0.461 63 M N 4.236 123.912 119.600 0.127 0.000 2.143 63 M HA 0.139 4.614 4.480 -0.008 0.000 0.348 63 M C -0.197 176.197 176.300 0.158 0.000 1.375 63 M CA 0.062 55.418 55.300 0.093 0.000 1.124 63 M CB 0.492 33.125 32.600 0.055 0.000 1.669 63 M HN 0.239 nan 8.290 nan 0.000 0.469 64 M N 5.010 124.663 119.600 0.088 0.000 3.586 64 M HA 0.114 4.590 4.480 -0.008 0.000 0.225 64 M C 1.044 177.414 176.300 0.117 0.000 1.428 64 M CA 0.181 55.581 55.300 0.167 0.000 1.613 64 M CB -1.286 31.297 32.600 -0.029 0.000 1.063 64 M HN 0.662 nan 8.290 nan 0.000 0.593 65 T N 0.626 115.230 114.554 0.084 0.000 2.699 65 T HA -0.146 4.200 4.350 -0.008 0.000 0.268 65 T C 1.791 176.442 174.700 -0.083 0.000 1.036 65 T CA 2.449 64.499 62.100 -0.084 0.000 1.147 65 T CB -0.188 68.526 68.868 -0.257 0.000 0.862 65 T HN 0.704 nan 8.240 nan 0.000 0.446 66 T N -0.132 114.412 114.554 -0.017 0.000 3.113 66 T HA -0.027 4.318 4.350 -0.008 0.000 0.263 66 T C 0.937 175.639 174.700 0.003 0.000 1.143 66 T CA 0.668 62.751 62.100 -0.028 0.000 1.090 66 T CB -0.133 68.766 68.868 0.051 0.000 0.922 66 T HN 0.193 nan 8.240 nan 0.000 0.521 67 D N 1.803 122.222 120.400 0.031 0.000 2.342 67 D HA 0.207 4.843 4.640 -0.008 0.000 0.221 67 D C 0.862 177.137 176.300 -0.041 0.000 1.101 67 D CA -0.144 53.871 54.000 0.026 0.000 0.837 67 D CB -0.182 40.674 40.800 0.093 0.000 0.938 67 D HN 0.679 nan 8.370 nan 0.000 0.508 68 M N 0.016 119.578 119.600 -0.065 0.000 2.245 68 M HA 0.330 4.805 4.480 -0.008 0.000 0.335 68 M C -0.169 176.082 176.300 -0.080 0.000 1.155 68 M CA 0.353 55.604 55.300 -0.081 0.000 1.055 68 M CB 0.544 33.111 32.600 -0.056 0.000 1.670 68 M HN -0.105 nan 8.290 nan 0.000 0.447 69 A N 2.394 125.141 122.820 -0.122 0.000 2.604 69 A HA 0.660 4.976 4.320 -0.008 0.000 0.295 69 A C -0.503 176.975 177.584 -0.176 0.000 1.067 69 A CA -0.475 51.491 52.037 -0.119 0.000 0.683 69 A CB 1.240 20.177 19.000 -0.104 0.000 1.281 69 A HN 1.050 nan 8.150 nan 0.000 0.407 70 S N 0.114 115.731 115.700 -0.138 0.000 2.601 70 S HA 0.721 5.186 4.470 -0.008 0.000 0.271 70 S C 0.176 174.665 174.600 -0.184 0.000 1.305 70 S CA 0.136 58.235 58.200 -0.168 0.000 1.022 70 S CB 0.979 64.111 63.200 -0.113 0.000 0.940 70 S HN 2.109 nan 8.310 nan 0.000 0.525 71 V N -2.116 117.662 119.914 -0.227 0.000 2.962 71 V HA 0.787 4.903 4.120 -0.008 0.000 0.313 71 V C -2.958 173.070 176.094 -0.110 0.000 1.099 71 V CA -2.841 59.353 62.300 -0.177 0.000 0.971 71 V CB 1.522 33.166 31.823 -0.297 0.000 1.028 71 V HN 0.822 nan 8.190 nan 0.000 0.430 72 P HA 0.194 nan 4.420 nan 0.000 0.275 72 P C 1.143 178.435 177.300 -0.013 0.000 1.228 72 P CA 0.187 63.273 63.100 -0.023 0.000 0.786 72 P CB 1.585 33.288 31.700 0.005 0.000 0.927 73 V N 0.317 120.215 119.914 -0.026 0.000 2.688 73 V HA -0.223 3.892 4.120 -0.008 0.000 0.256 73 V C 2.152 178.252 176.094 0.011 0.000 1.084 73 V CA 2.209 64.494 62.300 -0.025 0.000 1.103 73 V CB -2.281 29.518 31.823 -0.039 0.000 0.688 73 V HN 0.634 nan 8.190 nan 0.000 0.480 74 S N 1.832 117.545 115.700 0.021 0.000 2.440 74 S HA -0.121 4.344 4.470 -0.008 0.000 0.238 74 S C 1.707 176.346 174.600 0.064 0.000 1.010 74 S CA 1.455 59.675 58.200 0.033 0.000 0.972 74 S CB -0.690 62.525 63.200 0.025 0.000 0.774 74 S HN 1.274 nan 8.310 nan 0.000 0.501 75 V N -1.886 118.096 119.914 0.114 0.000 3.578 75 V HA 0.505 4.621 4.120 -0.008 0.000 0.290 75 V C 0.375 176.657 176.094 0.314 0.000 1.376 75 V CA -0.555 61.869 62.300 0.207 0.000 1.083 75 V CB -0.754 31.264 31.823 0.326 0.000 0.911 75 V HN 0.441 nan 8.190 nan 0.000 0.433 76 I N 2.470 123.167 120.570 0.212 0.000 2.337 76 I HA 0.587 4.753 4.170 -0.008 0.000 0.291 76 I C 1.239 177.417 176.117 0.102 0.000 1.046 76 I CA 0.258 61.683 61.300 0.208 0.000 1.324 76 I CB 0.801 38.805 38.000 0.006 0.000 1.409 76 I HN 0.287 nan 8.210 nan 0.000 0.494 77 G N 5.850 114.718 108.800 0.114 0.000 2.882 77 G HA2 0.233 4.188 3.960 -0.008 0.000 0.164 77 G HA3 0.233 4.188 3.960 -0.008 0.000 0.164 77 G C -0.090 174.902 174.900 0.153 0.000 1.429 77 G CA -0.416 44.738 45.100 0.090 0.000 1.059 77 G HN 0.505 nan 8.290 nan 0.000 0.581 78 E N 1.201 121.456 120.200 0.092 0.000 2.376 78 E HA 0.049 4.394 4.350 -0.008 0.000 0.266 78 E C 0.003 176.642 176.600 0.065 0.000 1.009 78 E CA 0.033 56.479 56.400 0.078 0.000 0.902 78 E CB 1.341 31.049 29.700 0.012 0.000 0.972 78 E HN 0.490 nan 8.360 nan 0.000 0.439 79 E N 2.322 122.540 120.200 0.031 0.000 2.351 79 E HA 0.014 4.359 4.350 -0.008 0.000 0.266 79 E C 0.622 177.110 176.600 -0.186 0.000 1.031 79 E CA -0.114 56.130 56.400 -0.260 0.000 0.911 79 E CB 0.535 30.091 29.700 -0.240 0.000 0.986 79 E HN 0.353 nan 8.360 nan 0.000 0.446 80 V N 1.179 120.950 119.914 -0.238 0.000 3.604 80 V HA 0.633 4.748 4.120 -0.008 0.000 0.277 80 V C 0.246 176.255 176.094 -0.143 0.000 1.399 80 V CA 0.402 62.607 62.300 -0.159 0.000 1.034 80 V CB 0.063 31.789 31.823 -0.161 0.000 0.824 80 V HN 0.603 nan 8.190 nan 0.000 0.439 81 A N -0.086 122.626 122.820 -0.179 0.000 2.586 81 A HA 0.713 5.029 4.320 -0.008 0.000 0.290 81 A C -2.268 175.258 177.584 -0.096 0.000 1.086 81 A CA -0.062 51.913 52.037 -0.103 0.000 0.665 81 A CB 1.632 20.581 19.000 -0.084 0.000 1.279 81 A HN 0.180 nan 8.150 nan 0.000 0.423 82 D N 0.660 121.061 120.400 0.001 0.000 2.549 82 D HA 0.524 5.159 4.640 -0.008 0.000 0.251 82 D C -0.587 175.790 176.300 0.128 0.000 1.153 82 D CA -0.195 53.835 54.000 0.049 0.000 0.861 82 D CB 1.296 42.136 40.800 0.066 0.000 1.207 82 D HN 0.348 nan 8.370 nan 0.000 0.543 83 L N 2.815 124.068 121.223 0.051 0.000 2.928 83 L HA 0.153 4.489 4.340 -0.008 0.000 0.246 83 L C 1.725 178.424 176.870 -0.285 0.000 1.239 83 L CA -0.136 54.605 54.840 -0.165 0.000 1.035 83 L CB 0.203 42.190 42.059 -0.120 0.000 1.360 83 L HN 0.238 nan 8.230 nan 0.000 0.529 84 S N -0.253 115.402 115.700 -0.074 0.000 2.400 84 S HA -0.181 4.284 4.470 -0.008 0.000 0.232 84 S C 1.901 176.320 174.600 -0.302 0.000 1.025 84 S CA 1.409 59.472 58.200 -0.228 0.000 0.993 84 S CB -0.332 62.886 63.200 0.031 0.000 0.808 84 S HN 0.636 nan 8.310 nan 0.000 0.478 85 H N 0.106 119.091 119.070 -0.142 0.000 2.559 85 H HA 0.180 4.732 4.556 -0.007 0.000 0.273 85 H C 0.915 176.170 175.328 -0.122 0.000 1.000 85 H CA 0.512 56.494 56.048 -0.110 0.000 1.195 85 H CB -0.141 29.593 29.762 -0.047 0.000 1.368 85 H HN 0.184 nan 8.280 nan 0.000 0.592 86 R N 1.247 121.426 120.500 -0.536 0.000 2.507 86 R HA 0.066 4.401 4.340 -0.008 0.000 0.298 86 R C 1.586 177.680 176.300 -0.344 0.000 0.999 86 R CA 0.122 56.014 56.100 -0.346 0.000 1.082 86 R CB 0.138 30.246 30.300 -0.319 0.000 1.246 86 R HN 0.576 nan 8.270 nan 0.000 0.553 87 E N 1.310 121.190 120.200 -0.534 0.000 2.130 87 E HA -0.275 4.070 4.350 -0.008 0.000 0.196 87 E C 1.448 177.907 176.600 -0.234 0.000 0.998 87 E CA 1.745 57.749 56.400 -0.660 0.000 0.806 87 E CB 0.081 29.271 29.700 -0.849 0.000 0.738 87 E HN 0.175 nan 8.360 nan 0.000 0.459 88 N N 0.537 119.143 118.700 -0.157 0.000 2.106 88 N HA -0.153 4.582 4.740 -0.008 0.000 0.188 88 N C 1.341 176.830 175.510 -0.035 0.000 1.029 88 N CA 1.862 54.874 53.050 -0.064 0.000 0.848 88 N CB -0.098 38.363 38.487 -0.044 0.000 1.007 88 N HN 0.166 nan 8.380 nan 0.000 0.423 89 D N -0.180 120.192 120.400 -0.046 0.000 2.183 89 D HA -0.026 4.610 4.640 -0.008 0.000 0.203 89 D C 1.939 178.232 176.300 -0.011 0.000 0.969 89 D CA 0.515 54.502 54.000 -0.022 0.000 0.842 89 D CB -0.064 40.724 40.800 -0.021 0.000 0.957 89 D HN 0.413 nan 8.370 nan 0.000 0.484 90 I N 0.852 121.413 120.570 -0.014 0.000 2.202 90 I HA -0.239 3.927 4.170 -0.008 0.000 0.242 90 I C 2.296 178.458 176.117 0.075 0.000 1.091 90 I CA 1.037 62.363 61.300 0.044 0.000 1.368 90 I CB -0.071 37.997 38.000 0.114 0.000 1.058 90 I HN -0.100 nan 8.210 nan 0.000 0.410 91 K N 0.638 121.088 120.400 0.084 0.000 2.032 91 K HA -0.192 4.124 4.320 -0.008 0.000 0.209 91 K C 1.931 178.575 176.600 0.074 0.000 1.048 91 K CA 1.638 57.983 56.287 0.097 0.000 0.927 91 K CB -0.243 32.310 32.500 0.088 0.000 0.712 91 K HN 0.263 nan 8.250 nan 0.000 0.441 92 N N 0.696 119.422 118.700 0.045 0.000 2.166 92 N HA -0.146 4.589 4.740 -0.008 0.000 0.186 92 N C 1.644 177.163 175.510 0.016 0.000 1.019 92 N CA 1.419 54.491 53.050 0.036 0.000 0.856 92 N CB -0.344 38.154 38.487 0.020 0.000 0.993 92 N HN 0.211 nan 8.380 nan 0.000 0.426 93 A N 0.935 123.750 122.820 -0.008 0.000 1.873 93 A HA -0.010 4.305 4.320 -0.008 0.000 0.215 93 A C 2.330 179.877 177.584 -0.062 0.000 1.186 93 A CA 0.834 52.832 52.037 -0.065 0.000 0.616 93 A CB -0.602 18.348 19.000 -0.084 0.000 0.823 93 A HN 0.202 nan 8.150 nan 0.000 0.442 94 I N 0.139 120.713 120.570 0.006 0.000 2.252 94 I HA -0.233 3.933 4.170 -0.008 0.000 0.245 94 I C 1.958 178.137 176.117 0.104 0.000 1.102 94 I CA 1.023 62.360 61.300 0.061 0.000 1.385 94 I CB -0.406 37.664 38.000 0.116 0.000 1.064 94 I HN 0.285 nan 8.210 nan 0.000 0.414 95 N N 0.837 119.606 118.700 0.114 0.000 2.223 95 N HA -0.106 4.629 4.740 -0.008 0.000 0.185 95 N C 1.948 177.509 175.510 0.086 0.000 1.016 95 N CA 1.125 54.284 53.050 0.181 0.000 0.863 95 N CB -0.293 38.348 38.487 0.257 0.000 0.983 95 N HN 0.333 nan 8.380 nan 0.000 0.429 96 L N 0.507 121.740 121.223 0.016 0.000 2.017 96 L HA -0.120 4.216 4.340 -0.008 0.000 0.208 96 L C 2.475 179.262 176.870 -0.138 0.000 1.073 96 L CA 0.987 55.805 54.840 -0.037 0.000 0.745 96 L CB -0.300 41.719 42.059 -0.067 0.000 0.894 96 L HN 0.195 nan 8.230 nan 0.000 0.432 97 M N -0.886 118.576 119.600 -0.230 0.000 2.108 97 M HA -0.271 4.204 4.480 -0.008 0.000 0.261 97 M C 1.947 177.881 176.300 -0.610 0.000 1.066 97 M CA 2.145 57.191 55.300 -0.423 0.000 1.107 97 M CB -0.081 32.195 32.600 -0.540 0.000 1.356 97 M HN 0.053 nan 8.290 nan 0.000 0.406 98 F N -1.931 117.675 119.950 -0.572 0.000 2.262 98 F HA 0.039 4.562 4.527 -0.006 0.000 0.292 98 F C 1.148 176.410 175.800 -0.897 0.000 1.081 98 F CA 1.106 58.483 58.000 -1.037 0.000 1.355 98 F CB -0.272 37.644 39.000 -1.808 0.000 1.069 98 F HN 0.223 nan 8.300 nan 0.000 0.506 99 W N -0.363 121.029 121.300 0.154 0.000 3.008 99 W HA 0.491 5.144 4.660 -0.010 0.000 0.355 99 W C 1.453 177.997 176.519 0.042 0.000 1.095 99 W CA 0.158 57.555 57.345 0.087 0.000 1.738 99 W CB -0.368 29.137 29.460 0.076 0.000 1.091 99 W HN 0.193 nan 8.180 nan 0.000 0.574 100 G N 2.841 111.717 108.800 0.127 0.000 2.596 100 G HA2 -0.353 3.603 3.960 -0.008 0.000 0.295 100 G HA3 -0.353 3.603 3.960 -0.008 0.000 0.295 100 G C 0.033 174.992 174.900 0.098 0.000 1.240 100 G CA 0.909 46.055 45.100 0.077 0.000 0.985 100 G HN 0.440 nan 8.290 nan 0.000 0.555 101 I N 0.000 120.617 120.570 0.078 0.000 2.984 101 I HA 0.000 4.165 4.170 -0.008 0.000 0.288 101 I CA 0.000 61.340 61.300 0.066 0.000 1.566 101 I CB 0.000 38.025 38.000 0.042 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494