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 3ijj_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.335 177.300 0.058 0.000 1.155 1 P CA 0.000 63.106 63.100 0.011 0.000 0.800 1 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 2 M N 3.449 123.111 119.600 0.104 0.000 2.205 2 M HA 0.632 5.112 4.480 0.000 0.000 0.344 2 M C -1.746 174.701 176.300 0.245 0.000 1.085 2 M CA -0.756 54.623 55.300 0.130 0.000 1.001 2 M CB 1.392 34.022 32.600 0.050 0.000 1.626 2 M HN 0.375 nan 8.290 nan 0.000 0.442 3 F N 6.650 126.628 119.950 0.047 0.000 2.493 3 F HA 0.665 5.192 4.527 0.000 0.000 0.329 3 F C -1.680 174.151 175.800 0.052 0.000 1.126 3 F CA -0.869 57.152 58.000 0.035 0.000 0.937 3 F CB 1.059 40.047 39.000 -0.021 0.000 1.146 3 F HN 0.475 nan 8.300 nan 0.000 0.442 4 I N 6.609 126.820 120.570 -0.599 0.000 2.465 4 I HA 0.513 4.683 4.170 0.000 0.000 0.291 4 I C -1.170 174.473 176.117 -0.791 0.000 1.014 4 I CA -1.103 59.887 61.300 -0.517 0.000 1.093 4 I CB 2.009 39.869 38.000 -0.235 0.000 1.267 4 I HN 0.241 nan 8.210 nan 0.000 0.431 5 V N 5.634 125.206 119.914 -0.569 0.000 2.444 5 V HA 0.396 4.516 4.120 0.000 0.000 0.294 5 V C -0.350 175.617 176.094 -0.212 0.000 1.022 5 V CA -0.725 61.366 62.300 -0.349 0.000 0.850 5 V CB 1.622 33.366 31.823 -0.133 0.000 0.992 5 V HN 0.667 nan 8.190 nan 0.000 0.426 6 N N 2.466 121.077 118.700 -0.148 0.000 2.400 6 N HA 0.603 5.343 4.740 0.000 0.000 0.288 6 N C -0.602 174.886 175.510 -0.036 0.000 1.024 6 N CA -0.148 52.844 53.050 -0.096 0.000 0.894 6 N CB 2.420 40.859 38.487 -0.080 0.000 1.173 6 N HN 0.701 nan 8.380 nan 0.000 0.487 7 T N 0.060 114.599 114.554 -0.025 0.000 2.894 7 T HA 0.169 4.519 4.350 0.000 0.000 0.309 7 T C 0.403 175.098 174.700 -0.009 0.000 1.208 7 T CA -0.700 61.395 62.100 -0.009 0.000 1.016 7 T CB 0.788 69.651 68.868 -0.009 0.000 1.192 7 T HN 0.575 nan 8.240 nan 0.000 0.491 8 N N 1.862 120.559 118.700 -0.005 0.000 2.467 8 N HA 0.015 4.755 4.740 0.000 0.000 0.184 8 N C 0.929 176.430 175.510 -0.015 0.000 1.106 8 N CA 0.523 53.570 53.050 -0.006 0.000 0.892 8 N CB -0.853 37.635 38.487 0.001 0.000 0.969 8 N HN 0.536 nan 8.380 nan 0.000 0.454 9 V N -1.717 118.182 119.914 -0.025 0.000 2.843 9 V HA 0.359 4.479 4.120 0.000 0.000 0.305 9 V C -2.496 173.580 176.094 -0.030 0.000 1.065 9 V CA -1.794 60.484 62.300 -0.035 0.000 1.116 9 V CB 0.041 31.831 31.823 -0.056 0.000 0.968 9 V HN -0.057 nan 8.190 nan 0.000 0.487 10 P HA 0.273 nan 4.420 nan 0.000 0.272 10 P C 0.366 177.652 177.300 -0.024 0.000 1.223 10 P CA -0.384 62.703 63.100 -0.022 0.000 0.784 10 P CB 0.600 32.287 31.700 -0.021 0.000 0.923 11 R N 3.686 124.179 120.500 -0.011 0.000 2.117 11 R HA -0.193 4.147 4.340 0.000 0.000 0.243 11 R C 1.845 178.138 176.300 -0.011 0.000 1.143 11 R CA 2.386 58.484 56.100 -0.004 0.000 0.968 11 R CB -1.619 28.687 30.300 0.009 0.000 0.863 11 R HN 0.514 nan 8.270 nan 0.000 0.444 12 A N -0.414 122.398 122.820 -0.014 0.000 2.067 12 A HA -0.101 4.219 4.320 0.000 0.000 0.219 12 A C 2.020 179.586 177.584 -0.030 0.000 1.158 12 A CA 1.579 53.607 52.037 -0.016 0.000 0.661 12 A CB -0.635 18.358 19.000 -0.012 0.000 0.801 12 A HN 0.579 nan 8.150 nan 0.000 0.452 13 S N -0.994 114.678 115.700 -0.046 0.000 2.558 13 S HA 0.170 4.640 4.470 0.000 0.000 0.217 13 S C 0.344 174.873 174.600 -0.119 0.000 0.975 13 S CA 0.139 58.295 58.200 -0.072 0.000 0.912 13 S CB -0.427 62.730 63.200 -0.073 0.000 0.776 13 S HN 0.094 nan 8.310 nan 0.000 0.526 14 V N 4.405 124.254 119.914 -0.109 0.000 2.405 14 V HA 0.319 4.439 4.120 0.000 0.000 0.264 14 V C -2.219 173.820 176.094 -0.091 0.000 1.048 14 V CA -1.717 60.485 62.300 -0.164 0.000 0.966 14 V CB 0.200 31.983 31.823 -0.066 0.000 1.015 14 V HN 0.295 nan 8.190 nan 0.000 0.477 15 P HA 0.131 nan 4.420 nan 0.000 0.269 15 P C -0.495 176.847 177.300 0.071 0.000 1.209 15 P CA -0.384 62.706 63.100 -0.016 0.000 0.776 15 P CB 0.386 32.079 31.700 -0.011 0.000 0.876 16 D N 1.418 121.854 120.400 0.060 0.000 2.493 16 D HA 0.258 4.898 4.640 0.000 0.000 0.240 16 D C 1.613 177.974 176.300 0.101 0.000 1.142 16 D CA 1.630 55.675 54.000 0.075 0.000 0.872 16 D CB -0.100 40.729 40.800 0.049 0.000 1.173 16 D HN 0.677 nan 8.370 nan 0.000 0.467 17 G N 1.824 110.693 108.800 0.114 0.000 2.175 17 G HA2 -0.367 3.593 3.960 0.000 0.000 0.244 17 G HA3 -0.367 3.593 3.960 0.000 0.000 0.244 17 G C 0.864 175.861 174.900 0.162 0.000 0.982 17 G CA 0.182 45.348 45.100 0.110 0.000 0.641 17 G HN 0.465 nan 8.290 nan 0.000 0.527 18 F N 1.154 121.125 119.950 0.035 0.000 2.126 18 F HA 0.112 4.639 4.527 0.000 0.000 0.299 18 F C 2.525 178.361 175.800 0.059 0.000 1.096 18 F CA 2.127 60.154 58.000 0.045 0.000 1.255 18 F CB -0.368 38.661 39.000 0.048 0.000 0.997 18 F HN 0.227 nan 8.300 nan 0.000 0.479 19 L N -1.009 120.227 121.223 0.022 0.000 2.046 19 L HA -0.242 4.099 4.340 0.000 0.000 0.208 19 L C 2.749 179.576 176.870 -0.072 0.000 1.077 19 L CA 1.660 56.462 54.840 -0.063 0.000 0.747 19 L CB -1.082 40.996 42.059 0.033 0.000 0.896 19 L HN 0.210 nan 8.230 nan 0.000 0.432 20 S N -0.429 115.259 115.700 -0.020 0.000 2.368 20 S HA -0.247 4.223 4.470 0.000 0.000 0.224 20 S C 1.938 176.514 174.600 -0.040 0.000 1.029 20 S CA 1.631 59.822 58.200 -0.016 0.000 0.988 20 S CB -0.097 63.110 63.200 0.012 0.000 0.838 20 S HN 0.456 nan 8.310 nan 0.000 0.462 21 E N 0.342 120.513 120.200 -0.048 0.000 2.051 21 E HA -0.122 4.228 4.350 0.000 0.000 0.192 21 E C 2.120 178.641 176.600 -0.130 0.000 0.991 21 E CA 1.297 57.664 56.400 -0.056 0.000 0.799 21 E CB -0.254 29.450 29.700 0.006 0.000 0.748 21 E HN 0.557 nan 8.360 nan 0.000 0.449 22 L N 0.418 121.486 121.223 -0.259 0.000 2.042 22 L HA -0.207 4.133 4.340 0.000 0.000 0.210 22 L C 2.686 179.464 176.870 -0.154 0.000 1.076 22 L CA 1.689 56.368 54.840 -0.268 0.000 0.749 22 L CB -0.627 41.230 42.059 -0.336 0.000 0.893 22 L HN 0.238 nan 8.230 nan 0.000 0.432 23 T N -1.223 113.272 114.554 -0.098 0.000 2.684 23 T HA -0.208 4.143 4.350 0.000 0.000 0.267 23 T C 1.932 176.605 174.700 -0.046 0.000 1.036 23 T CA 1.173 63.243 62.100 -0.050 0.000 1.148 23 T CB -0.126 68.728 68.868 -0.023 0.000 0.863 23 T HN 0.283 nan 8.240 nan 0.000 0.436 24 Q N 0.748 120.523 119.800 -0.042 0.000 2.079 24 Q HA -0.006 4.334 4.340 0.000 0.000 0.200 24 Q C 2.587 178.566 176.000 -0.035 0.000 0.974 24 Q CA 1.098 56.885 55.803 -0.027 0.000 0.840 24 Q CB -0.401 28.328 28.738 -0.016 0.000 0.898 24 Q HN 0.516 nan 8.270 nan 0.000 0.430 25 Q N 0.336 120.103 119.800 -0.055 0.000 2.124 25 Q HA -0.039 4.301 4.340 0.000 0.000 0.202 25 Q C 2.338 178.297 176.000 -0.069 0.000 0.977 25 Q CA 0.854 56.623 55.803 -0.056 0.000 0.850 25 Q CB -0.215 28.479 28.738 -0.072 0.000 0.901 25 Q HN 0.378 nan 8.270 nan 0.000 0.429 26 L N 0.038 121.194 121.223 -0.111 0.000 2.093 26 L HA -0.123 4.217 4.340 0.000 0.000 0.208 26 L C 2.451 179.281 176.870 -0.068 0.000 1.085 26 L CA 0.878 55.638 54.840 -0.132 0.000 0.755 26 L CB -0.577 41.374 42.059 -0.181 0.000 0.904 26 L HN 0.107 nan 8.230 nan 0.000 0.435 27 A N -0.092 122.705 122.820 -0.038 0.000 1.883 27 A HA -0.294 4.026 4.320 0.000 0.000 0.217 27 A C 2.468 180.053 177.584 0.001 0.000 1.186 27 A CA 2.314 54.346 52.037 -0.009 0.000 0.624 27 A CB -0.937 18.064 19.000 0.003 0.000 0.822 27 A HN 0.440 nan 8.150 nan 0.000 0.444 28 Q N -1.023 118.777 119.800 0.001 0.000 2.079 28 Q HA 0.129 4.469 4.340 0.000 0.000 0.200 28 Q C 2.440 178.459 176.000 0.033 0.000 0.974 28 Q CA 2.479 58.289 55.803 0.012 0.000 0.840 28 Q CB -1.252 27.490 28.738 0.007 0.000 0.898 28 Q HN 1.140 nan 8.270 nan 0.000 0.430 29 A N 0.969 123.817 122.820 0.048 0.000 1.898 29 A HA -0.064 4.256 4.320 0.000 0.000 0.216 29 A C 2.559 180.274 177.584 0.219 0.000 1.181 29 A CA 2.474 54.594 52.037 0.139 0.000 0.620 29 A CB -0.586 18.529 19.000 0.190 0.000 0.819 29 A HN 0.857 nan 8.150 nan 0.000 0.442 30 T N -4.836 109.790 114.554 0.119 0.000 3.057 30 T HA 0.385 4.735 4.350 0.000 0.000 0.254 30 T C 1.493 176.230 174.700 0.061 0.000 1.094 30 T CA 1.137 63.306 62.100 0.114 0.000 1.088 30 T CB 0.074 68.936 68.868 -0.010 0.000 0.934 30 T HN 1.677 nan 8.240 nan 0.000 0.497 31 G N 1.735 110.557 108.800 0.036 0.000 2.162 31 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 31 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 31 G C 0.061 174.959 174.900 -0.002 0.000 0.976 31 G CA 0.206 45.315 45.100 0.015 0.000 0.655 31 G HN 0.614 nan 8.290 nan 0.000 0.533 32 K N 0.753 121.149 120.400 -0.007 0.000 2.118 32 K HA 0.447 4.767 4.320 0.000 0.000 0.264 32 K C -2.466 174.142 176.600 0.015 0.000 1.000 32 K CA -1.798 54.475 56.287 -0.024 0.000 0.929 32 K CB 1.131 33.610 32.500 -0.034 0.000 1.021 32 K HN 0.050 nan 8.250 nan 0.000 0.463 33 P HA 0.081 nan 4.420 nan 0.000 0.271 33 P C -1.981 175.398 177.300 0.130 0.000 1.216 33 P CA -1.317 61.847 63.100 0.107 0.000 0.776 33 P CB 0.124 31.942 31.700 0.197 0.000 0.881 34 P HA -0.171 nan 4.420 nan 0.000 0.219 34 P C 1.116 178.447 177.300 0.052 0.000 1.146 34 P CA 1.452 64.584 63.100 0.054 0.000 0.808 34 P CB 0.023 31.740 31.700 0.029 0.000 0.779 35 Q N -1.536 118.296 119.800 0.054 0.000 2.364 35 Q HA -0.135 4.205 4.340 0.000 0.000 0.209 35 Q C 1.351 177.248 176.000 -0.172 0.000 0.977 35 Q CA 1.319 57.089 55.803 -0.055 0.000 0.885 35 Q CB -0.798 27.878 28.738 -0.104 0.000 0.941 35 Q HN 0.447 nan 8.270 nan 0.000 0.464 36 Y N -1.058 119.220 120.300 -0.038 0.000 2.458 36 Y HA 0.264 4.814 4.550 0.001 0.000 0.256 36 Y C 0.171 176.047 175.900 -0.041 0.000 1.159 36 Y CA -0.459 57.603 58.100 -0.063 0.000 1.261 36 Y CB 0.744 39.163 38.460 -0.069 0.000 1.119 36 Y HN -0.034 nan 8.280 nan 0.000 0.524 37 I N 1.074 121.700 120.570 0.093 0.000 2.342 37 I HA 0.407 4.577 4.170 0.000 0.000 0.291 37 I C 0.067 176.212 176.117 0.046 0.000 1.010 37 I CA -0.604 60.732 61.300 0.059 0.000 1.308 37 I CB 0.969 38.990 38.000 0.036 0.000 1.400 37 I HN -0.038 nan 8.210 nan 0.000 0.488 38 A N 6.667 129.521 122.820 0.057 0.000 2.330 38 A HA 0.837 5.157 4.320 0.000 0.000 0.327 38 A C -0.771 176.868 177.584 0.092 0.000 1.155 38 A CA -0.486 51.585 52.037 0.058 0.000 0.803 38 A CB 1.426 20.454 19.000 0.047 0.000 1.208 38 A HN 0.455 nan 8.150 nan 0.000 0.477 39 V N 2.412 122.380 119.914 0.090 0.000 2.789 39 V HA 0.504 4.625 4.120 0.000 0.000 0.311 39 V C -0.612 175.571 176.094 0.149 0.000 1.073 39 V CA -0.444 61.935 62.300 0.132 0.000 0.921 39 V CB 1.927 33.812 31.823 0.102 0.000 1.009 39 V HN 1.017 nan 8.190 nan 0.000 0.426 40 H N 2.633 121.700 119.070 -0.005 0.000 3.018 40 H HA 0.717 5.273 4.556 0.000 0.000 0.334 40 H C -2.058 173.249 175.328 -0.034 0.000 0.983 40 H CA -0.499 55.538 56.048 -0.020 0.000 1.363 40 H CB 2.084 31.823 29.762 -0.038 0.000 1.668 40 H HN 0.468 nan 8.280 nan 0.000 0.513 41 V N 6.150 126.150 119.914 0.143 0.000 2.448 41 V HA 0.264 4.385 4.120 0.000 0.000 0.295 41 V C -0.420 175.681 176.094 0.011 0.000 1.025 41 V CA -0.718 61.611 62.300 0.049 0.000 0.859 41 V CB 1.704 33.648 31.823 0.202 0.000 0.988 41 V HN 0.544 nan 8.190 nan 0.000 0.431 42 V N 7.183 127.043 119.914 -0.090 0.000 2.340 42 V HA 0.391 4.511 4.120 0.000 0.000 0.277 42 V C -2.214 173.863 176.094 -0.030 0.000 1.017 42 V CA -1.353 60.905 62.300 -0.071 0.000 0.820 42 V CB 1.367 33.090 31.823 -0.167 0.000 1.028 42 V HN 0.707 nan 8.190 nan 0.000 0.436 43 P HA 0.379 nan 4.420 nan 0.000 0.284 43 P C -0.185 177.114 177.300 -0.002 0.000 1.292 43 P CA -0.085 63.014 63.100 -0.001 0.000 0.800 43 P CB 0.771 32.474 31.700 0.005 0.000 1.188 44 D N -2.747 117.650 120.400 -0.005 0.000 2.945 44 D HA -0.115 4.526 4.640 0.000 0.000 0.225 44 D C -0.132 176.168 176.300 -0.000 0.000 1.158 44 D CA 1.025 55.024 54.000 -0.002 0.000 0.805 44 D CB -0.756 40.045 40.800 0.002 0.000 1.098 44 D HN 0.394 nan 8.370 nan 0.000 0.426 45 Q N -0.226 119.573 119.800 -0.002 0.000 2.306 45 Q HA 0.386 4.726 4.340 0.000 0.000 0.241 45 Q C 0.844 176.848 176.000 0.005 0.000 0.948 45 Q CA -0.251 55.552 55.803 0.000 0.000 0.886 45 Q CB 0.918 29.653 28.738 -0.004 0.000 1.227 45 Q HN 0.347 nan 8.270 nan 0.000 0.457 46 L N 4.230 125.457 121.223 0.008 0.000 2.334 46 L HA 0.332 4.672 4.340 0.000 0.000 0.286 46 L C 0.188 177.068 176.870 0.017 0.000 1.108 46 L CA -0.016 54.830 54.840 0.011 0.000 0.875 46 L CB -0.531 41.534 42.059 0.009 0.000 1.246 46 L HN 0.465 nan 8.230 nan 0.000 0.439 47 M N 2.163 121.777 119.600 0.023 0.000 2.622 47 M HA 0.962 5.442 4.480 0.000 0.000 0.276 47 M C -1.258 175.072 176.300 0.049 0.000 1.265 47 M CA -0.696 54.626 55.300 0.037 0.000 0.850 47 M CB 2.547 35.175 32.600 0.047 0.000 1.720 47 M HN 0.267 nan 8.290 nan 0.000 0.465 48 A N 1.118 123.976 122.820 0.063 0.000 2.539 48 A HA 0.924 5.244 4.320 0.000 0.000 0.296 48 A C -2.235 175.429 177.584 0.132 0.000 1.073 48 A CA -0.545 51.542 52.037 0.084 0.000 0.700 48 A CB 1.905 20.936 19.000 0.051 0.000 1.296 48 A HN 0.836 nan 8.150 nan 0.000 0.405 49 F N 1.107 121.046 119.950 -0.018 0.000 2.579 49 F HA 0.548 5.075 4.527 0.000 0.000 0.325 49 F C 0.948 176.732 175.800 -0.026 0.000 1.162 49 F CA 0.303 58.282 58.000 -0.034 0.000 0.946 49 F CB 1.849 40.793 39.000 -0.093 0.000 1.211 49 F HN 1.550 nan 8.300 nan 0.000 0.447 50 G N 3.283 112.101 108.800 0.031 0.000 2.225 50 G HA2 0.040 4.000 3.960 0.000 0.000 0.267 50 G HA3 0.040 4.000 3.960 0.000 0.000 0.267 50 G C 1.151 176.089 174.900 0.064 0.000 1.024 50 G CA 0.803 45.947 45.100 0.074 0.000 0.784 50 G HN 2.255 nan 8.290 nan 0.000 0.507 51 G N -1.975 106.852 108.800 0.045 0.000 2.179 51 G HA2 0.024 3.985 3.960 0.000 0.000 0.260 51 G HA3 0.024 3.985 3.960 0.000 0.000 0.260 51 G C 0.571 175.498 174.900 0.046 0.000 0.977 51 G CA 1.436 46.557 45.100 0.036 0.000 0.641 51 G HN 2.262 nan 8.290 nan 0.000 0.533 52 S N -0.081 115.661 115.700 0.071 0.000 2.509 52 S HA 0.652 5.122 4.470 0.000 0.000 0.297 52 S C 1.265 175.900 174.600 0.058 0.000 1.118 52 S CA 0.733 58.967 58.200 0.057 0.000 1.074 52 S CB 1.552 64.786 63.200 0.057 0.000 1.038 52 S HN 1.298 nan 8.310 nan 0.000 0.498 53 S N 2.732 118.452 115.700 0.034 0.000 2.597 53 S HA 0.248 4.718 4.470 0.000 0.000 0.224 53 S C 0.232 174.839 174.600 0.010 0.000 0.955 53 S CA -0.535 57.680 58.200 0.026 0.000 0.933 53 S CB -0.218 62.993 63.200 0.018 0.000 0.788 53 S HN 0.730 nan 8.310 nan 0.000 0.488 54 E N 2.908 123.110 120.200 0.003 0.000 2.425 54 E HA 0.207 4.557 4.350 0.000 0.000 0.258 54 E C -2.538 174.042 176.600 -0.034 0.000 1.151 54 E CA -1.951 54.437 56.400 -0.019 0.000 0.958 54 E CB -0.350 29.332 29.700 -0.030 0.000 0.968 54 E HN 0.189 nan 8.360 nan 0.000 0.451 55 P HA -0.070 nan 4.420 nan 0.000 0.264 55 P C -0.501 176.743 177.300 -0.093 0.000 1.183 55 P CA 0.347 63.412 63.100 -0.058 0.000 0.763 55 P CB 0.293 31.956 31.700 -0.063 0.000 0.807 56 C N 1.213 120.469 119.300 -0.073 0.000 3.318 56 C HA 0.954 5.414 4.460 0.000 0.000 0.322 56 C C -1.123 173.843 174.990 -0.039 0.000 1.398 56 C CA -1.024 57.930 59.018 -0.108 0.000 1.339 56 C CB 1.233 28.940 27.740 -0.055 0.000 1.668 56 C HN 0.658 nan 8.230 nan 0.000 0.462 57 A N 0.818 123.624 122.820 -0.023 0.000 2.520 57 A HA 0.840 5.160 4.320 0.000 0.000 0.298 57 A C -1.573 176.064 177.584 0.089 0.000 1.051 57 A CA -0.490 51.564 52.037 0.028 0.000 0.690 57 A CB 1.065 20.082 19.000 0.028 0.000 1.281 57 A HN 1.099 nan 8.150 nan 0.000 0.402 58 L N 1.380 122.651 121.223 0.081 0.000 2.325 58 L HA 0.589 4.930 4.340 0.000 0.000 0.281 58 L C -0.809 176.070 176.870 0.015 0.000 1.004 58 L CA -0.497 54.409 54.840 0.110 0.000 0.823 58 L CB 1.538 43.665 42.059 0.114 0.000 1.236 58 L HN 0.783 nan 8.230 nan 0.000 0.415 59 C N 0.982 120.290 119.300 0.013 0.000 2.848 59 C HA 0.872 5.332 4.460 0.000 0.000 0.317 59 C C 0.045 174.982 174.990 -0.088 0.000 1.260 59 C CA -0.772 58.176 59.018 -0.115 0.000 1.656 59 C CB 2.085 29.790 27.740 -0.059 0.000 2.174 59 C HN 0.858 nan 8.230 nan 0.000 0.479 60 S N 0.551 116.167 115.700 -0.141 0.000 2.546 60 S HA 0.810 5.280 4.470 0.000 0.000 0.274 60 S C -1.485 173.168 174.600 0.087 0.000 1.121 60 S CA -0.595 57.597 58.200 -0.013 0.000 0.887 60 S CB 1.572 64.871 63.200 0.166 0.000 1.094 60 S HN 0.759 nan 8.310 nan 0.000 0.474 61 L N 2.259 123.515 121.223 0.054 0.000 2.372 61 L HA 0.637 4.977 4.340 0.000 0.000 0.274 61 L C -1.637 175.322 176.870 0.149 0.000 0.988 61 L CA -0.182 54.777 54.840 0.198 0.000 0.833 61 L CB 1.104 43.259 42.059 0.160 0.000 1.236 61 L HN 0.937 nan 8.230 nan 0.000 0.410 62 H N 2.520 121.699 119.070 0.183 0.000 2.459 62 H HA 0.807 5.363 4.556 0.000 0.000 0.332 62 H C -0.652 174.713 175.328 0.063 0.000 1.094 62 H CA -0.230 55.911 56.048 0.155 0.000 1.224 62 H CB 1.837 31.632 29.762 0.055 0.000 1.449 62 H HN 0.591 nan 8.280 nan 0.000 0.484 63 S N 2.203 117.993 115.700 0.150 0.000 2.541 63 S HA 0.427 4.898 4.470 0.000 0.000 0.271 63 S C -0.957 173.646 174.600 0.005 0.000 1.133 63 S CA -0.798 57.425 58.200 0.039 0.000 0.876 63 S CB 0.750 63.967 63.200 0.027 0.000 1.105 63 S HN 0.554 nan 8.310 nan 0.000 0.470 64 I N 4.391 124.912 120.570 -0.081 0.000 2.278 64 I HA 0.464 4.634 4.170 0.000 0.000 0.296 64 I C 1.136 177.230 176.117 -0.038 0.000 1.121 64 I CA 0.596 61.845 61.300 -0.085 0.000 1.267 64 I CB -0.277 37.613 38.000 -0.184 0.000 1.447 64 I HN 1.010 nan 8.210 nan 0.000 0.509 65 G N 5.726 114.526 108.800 -0.000 0.000 2.750 65 G HA2 -0.253 3.707 3.960 0.000 0.000 0.228 65 G HA3 -0.253 3.707 3.960 0.000 0.000 0.228 65 G C 0.288 175.210 174.900 0.036 0.000 1.367 65 G CA -0.552 44.556 45.100 0.013 0.000 0.871 65 G HN 0.626 nan 8.290 nan 0.000 0.560 66 K N -2.124 118.302 120.400 0.043 0.000 3.160 66 K HA -0.171 4.149 4.320 0.000 0.000 0.280 66 K C 0.357 177.055 176.600 0.163 0.000 1.154 66 K CA 1.725 58.067 56.287 0.092 0.000 0.822 66 K CB -1.666 30.905 32.500 0.118 0.000 1.239 66 K HN 0.906 nan 8.250 nan 0.000 0.489 67 I N 0.007 120.631 120.570 0.090 0.000 2.498 67 I HA 0.699 4.869 4.170 0.000 0.000 0.290 67 I C 0.894 177.000 176.117 -0.018 0.000 1.032 67 I CA -0.143 61.203 61.300 0.077 0.000 1.073 67 I CB 1.943 39.997 38.000 0.090 0.000 1.251 67 I HN 0.271 nan 8.210 nan 0.000 0.426 68 G N 2.858 111.601 108.800 -0.094 0.000 2.322 68 G HA2 0.401 4.361 3.960 0.000 0.000 0.295 68 G HA3 0.401 4.361 3.960 0.000 0.000 0.295 68 G C 0.386 175.190 174.900 -0.159 0.000 1.369 68 G CA -0.089 44.947 45.100 -0.106 0.000 0.821 68 G HN 0.726 nan 8.290 nan 0.000 0.536 69 G N 0.191 108.918 108.800 -0.122 0.000 2.628 69 G HA2 0.105 4.065 3.960 0.000 0.000 0.217 69 G HA3 0.105 4.065 3.960 0.000 0.000 0.217 69 G C 2.067 176.871 174.900 -0.159 0.000 1.240 69 G CA 2.997 48.024 45.100 -0.122 0.000 0.792 69 G HN 1.712 nan 8.290 nan 0.000 0.593 70 A N -0.172 122.555 122.820 -0.154 0.000 1.898 70 A HA -0.020 4.300 4.320 0.000 0.000 0.216 70 A C 2.375 179.798 177.584 -0.270 0.000 1.181 70 A CA 1.953 53.887 52.037 -0.171 0.000 0.620 70 A CB -0.440 18.479 19.000 -0.135 0.000 0.819 70 A HN 0.495 nan 8.150 nan 0.000 0.442 71 Q N -0.287 119.310 119.800 -0.338 0.000 2.084 71 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 71 Q C 1.759 177.240 176.000 -0.864 0.000 0.978 71 Q CA 1.559 56.999 55.803 -0.605 0.000 0.844 71 Q CB -0.215 28.215 28.738 -0.513 0.000 0.898 71 Q HN 0.629 nan 8.270 nan 0.000 0.426 72 N N 0.382 118.724 118.700 -0.596 0.000 2.244 72 N HA -0.092 4.649 4.740 0.000 0.000 0.183 72 N C 1.496 176.763 175.510 -0.404 0.000 1.016 72 N CA 0.931 53.564 53.050 -0.694 0.000 0.866 72 N CB -0.133 37.884 38.487 -0.785 0.000 0.980 72 N HN 0.182 nan 8.380 nan 0.000 0.430 73 R N 0.112 120.450 120.500 -0.270 0.000 2.081 73 R HA -0.023 4.317 4.340 0.000 0.000 0.235 73 R C 2.261 178.489 176.300 -0.119 0.000 1.131 73 R CA 1.250 57.269 56.100 -0.135 0.000 0.960 73 R CB -0.411 29.823 30.300 -0.109 0.000 0.856 73 R HN 0.142 nan 8.270 nan 0.000 0.436 74 S N -0.189 115.380 115.700 -0.219 0.000 2.356 74 S HA -0.148 4.322 4.470 0.000 0.000 0.223 74 S C 1.754 176.312 174.600 -0.071 0.000 1.032 74 S CA 1.102 59.194 58.200 -0.180 0.000 1.005 74 S CB -0.194 62.842 63.200 -0.274 0.000 0.867 74 S HN 0.285 nan 8.310 nan 0.000 0.449 75 Y N 2.054 122.317 120.300 -0.062 0.000 2.224 75 Y HA -0.020 4.530 4.550 0.000 0.000 0.289 75 Y C 3.023 178.974 175.900 0.085 0.000 1.146 75 Y CA 0.890 58.992 58.100 0.004 0.000 1.182 75 Y CB -1.210 37.278 38.460 0.048 0.000 0.983 75 Y HN 0.233 nan 8.280 nan 0.000 0.524 76 S N -0.277 115.580 115.700 0.263 0.000 2.368 76 S HA -0.193 4.277 4.470 0.000 0.000 0.225 76 S C 2.056 176.740 174.600 0.140 0.000 1.030 76 S CA 1.393 59.742 58.200 0.249 0.000 0.999 76 S CB -0.206 63.131 63.200 0.229 0.000 0.844 76 S HN 0.423 nan 8.310 nan 0.000 0.459 77 K N 0.824 121.275 120.400 0.085 0.000 2.025 77 K HA -0.077 4.243 4.320 0.000 0.000 0.207 77 K C 2.176 178.810 176.600 0.056 0.000 1.049 77 K CA 1.070 57.389 56.287 0.054 0.000 0.933 77 K CB -0.282 32.231 32.500 0.023 0.000 0.714 77 K HN 0.228 nan 8.250 nan 0.000 0.438 78 L N 1.415 122.676 121.223 0.064 0.000 1.989 78 L HA -0.161 4.179 4.340 0.000 0.000 0.211 78 L C 1.954 178.847 176.870 0.038 0.000 1.071 78 L CA 1.657 56.526 54.840 0.048 0.000 0.749 78 L CB -0.354 41.740 42.059 0.058 0.000 0.890 78 L HN 0.218 nan 8.230 nan 0.000 0.431 79 L N -1.707 119.544 121.223 0.047 0.000 2.072 79 L HA -0.198 4.143 4.340 0.000 0.000 0.205 79 L C 2.591 179.521 176.870 0.099 0.000 1.079 79 L CA 1.056 55.912 54.840 0.026 0.000 0.752 79 L CB -0.712 41.338 42.059 -0.016 0.000 0.906 79 L HN 0.368 nan 8.230 nan 0.000 0.436 80 C N 0.184 119.545 119.300 0.102 0.000 2.425 80 C HA -0.111 4.349 4.460 0.000 0.000 0.277 80 C C 2.922 177.951 174.990 0.064 0.000 1.280 80 C CA 0.879 59.946 59.018 0.082 0.000 1.744 80 C CB -1.569 26.210 27.740 0.066 0.000 1.989 80 C HN 0.710 nan 8.230 nan 0.000 0.491 81 G N 0.415 109.250 108.800 0.058 0.000 2.446 81 G HA2 -0.203 3.758 3.960 0.000 0.000 0.217 81 G HA3 -0.203 3.758 3.960 0.000 0.000 0.217 81 G C 1.554 176.494 174.900 0.067 0.000 1.168 81 G CA 0.759 45.888 45.100 0.048 0.000 0.771 81 G HN 0.526 nan 8.290 nan 0.000 0.551 82 L N -0.147 121.132 121.223 0.093 0.000 2.056 82 L HA 0.022 4.362 4.340 0.000 0.000 0.207 82 L C 2.899 179.889 176.870 0.200 0.000 1.078 82 L CA 0.539 55.474 54.840 0.159 0.000 0.749 82 L CB -0.320 41.842 42.059 0.171 0.000 0.901 82 L HN 0.183 nan 8.230 nan 0.000 0.433 83 L N -0.762 120.569 121.223 0.180 0.000 2.093 83 L HA -0.168 4.173 4.340 0.000 0.000 0.208 83 L C 2.819 179.711 176.870 0.036 0.000 1.085 83 L CA 1.008 55.930 54.840 0.137 0.000 0.755 83 L CB -0.718 41.423 42.059 0.138 0.000 0.904 83 L HN 0.236 nan 8.230 nan 0.000 0.435 84 A N 0.303 123.142 122.820 0.031 0.000 1.873 84 A HA -0.191 4.129 4.320 0.000 0.000 0.215 84 A C 2.429 180.009 177.584 -0.006 0.000 1.186 84 A CA 1.917 53.954 52.037 -0.001 0.000 0.616 84 A CB -0.819 18.181 19.000 -0.000 0.000 0.823 84 A HN 0.401 nan 8.150 nan 0.000 0.442 85 E N -0.113 120.097 120.200 0.015 0.000 2.072 85 E HA -0.165 4.185 4.350 0.000 0.000 0.191 85 E C 2.142 178.734 176.600 -0.012 0.000 0.985 85 E CA 1.489 57.895 56.400 0.011 0.000 0.801 85 E CB -0.466 29.254 29.700 0.034 0.000 0.750 85 E HN 0.512 nan 8.360 nan 0.000 0.452 86 R N -0.807 119.680 120.500 -0.022 0.000 2.128 86 R HA 0.301 4.641 4.340 0.000 0.000 0.211 86 R C 2.261 178.422 176.300 -0.232 0.000 1.067 86 R CA 0.753 56.781 56.100 -0.121 0.000 1.010 86 R CB 0.016 30.227 30.300 -0.148 0.000 0.922 86 R HN 0.420 nan 8.270 nan 0.000 0.457 87 L N 0.631 121.728 121.223 -0.211 0.000 2.693 87 L HA 0.248 4.588 4.340 0.000 0.000 0.235 87 L C -0.125 176.678 176.870 -0.112 0.000 1.127 87 L CA -0.260 54.459 54.840 -0.202 0.000 0.914 87 L CB 0.267 42.200 42.059 -0.211 0.000 1.193 87 L HN -0.048 nan 8.230 nan 0.000 0.502 88 R N 0.571 121.022 120.500 -0.081 0.000 3.531 88 R HA -0.127 4.213 4.340 0.000 0.000 0.280 88 R C -0.532 175.731 176.300 -0.061 0.000 1.130 88 R CA 0.676 56.739 56.100 -0.060 0.000 0.757 88 R CB -2.995 27.270 30.300 -0.058 0.000 1.218 88 R HN 0.329 nan 8.270 nan 0.000 0.454 89 I N 0.284 120.818 120.570 -0.061 0.000 2.336 89 I HA 0.150 4.320 4.170 0.000 0.000 0.292 89 I C 1.101 177.171 176.117 -0.080 0.000 0.991 89 I CA -0.505 60.750 61.300 -0.074 0.000 1.227 89 I CB 1.761 39.721 38.000 -0.067 0.000 1.366 89 I HN 0.041 nan 8.210 nan 0.000 0.466 90 S N 7.216 122.851 115.700 -0.108 0.000 2.537 90 S HA 0.145 4.615 4.470 0.000 0.000 0.286 90 S C -1.444 173.073 174.600 -0.138 0.000 1.299 90 S CA -0.979 57.153 58.200 -0.112 0.000 1.067 90 S CB 0.814 63.937 63.200 -0.128 0.000 0.864 90 S HN 0.374 nan 8.310 nan 0.000 0.494 91 P HA -0.114 nan 4.420 nan 0.000 0.219 91 P C 0.661 177.882 177.300 -0.133 0.000 1.146 91 P CA 1.068 64.122 63.100 -0.077 0.000 0.808 91 P CB -0.058 31.625 31.700 -0.029 0.000 0.779 92 D N -1.378 118.924 120.400 -0.164 0.000 2.363 92 D HA -0.099 4.541 4.640 0.000 0.000 0.226 92 D C 0.944 176.933 176.300 -0.518 0.000 1.020 92 D CA 0.485 54.362 54.000 -0.205 0.000 0.892 92 D CB -0.581 40.154 40.800 -0.110 0.000 0.900 92 D HN 0.177 nan 8.370 nan 0.000 0.531 93 R N -0.056 120.036 120.500 -0.681 0.000 2.662 93 R HA 0.330 4.670 4.340 0.000 0.000 0.396 93 R C -0.869 174.848 176.300 -0.972 0.000 1.096 93 R CA -0.265 55.034 56.100 -1.336 0.000 1.081 93 R CB 1.496 31.312 30.300 -0.808 0.000 1.382 93 R HN -0.001 nan 8.270 nan 0.000 0.580 94 V N 1.273 120.851 119.914 -0.561 0.000 2.588 94 V HA 0.386 4.507 4.120 0.000 0.000 0.304 94 V C -1.047 175.046 176.094 -0.002 0.000 1.042 94 V CA -0.892 61.306 62.300 -0.171 0.000 0.877 94 V CB 1.795 33.594 31.823 -0.041 0.000 0.996 94 V HN 0.076 nan 8.190 nan 0.000 0.425 95 Y N 4.387 124.823 120.300 0.226 0.000 2.377 95 Y HA 0.710 5.261 4.550 0.001 0.000 0.339 95 Y C 0.020 175.958 175.900 0.064 0.000 1.011 95 Y CA -1.571 56.629 58.100 0.166 0.000 1.093 95 Y CB 1.876 40.432 38.460 0.160 0.000 1.201 95 Y HN 0.442 nan 8.280 nan 0.000 0.455 96 I N 3.862 124.543 120.570 0.185 0.000 2.439 96 I HA 0.306 4.476 4.170 0.000 0.000 0.285 96 I C -0.808 175.130 176.117 -0.297 0.000 1.021 96 I CA -0.791 60.464 61.300 -0.075 0.000 1.091 96 I CB 1.269 39.184 38.000 -0.142 0.000 1.242 96 I HN 0.477 nan 8.210 nan 0.000 0.439 97 N N 5.626 124.143 118.700 -0.306 0.000 2.444 97 N HA 0.335 5.075 4.740 0.000 0.000 0.271 97 N C -1.210 173.893 175.510 -0.678 0.000 1.069 97 N CA -0.180 52.619 53.050 -0.418 0.000 0.965 97 N CB 0.966 39.293 38.487 -0.267 0.000 1.092 97 N HN 0.361 nan 8.380 nan 0.000 0.476 98 Y N 1.577 121.619 120.300 -0.429 0.000 2.342 98 Y HA 0.359 4.909 4.550 0.000 0.000 0.334 98 Y C -0.504 175.020 175.900 -0.627 0.000 1.067 98 Y CA -0.633 57.262 58.100 -0.342 0.000 1.128 98 Y CB 1.033 39.424 38.460 -0.114 0.000 1.200 98 Y HN 0.384 nan 8.280 nan 0.000 0.464 99 Y N 1.344 121.618 120.300 -0.044 0.000 2.346 99 Y HA 0.217 4.767 4.550 0.000 0.000 0.332 99 Y C -0.613 175.291 175.900 0.007 0.000 0.985 99 Y CA -1.402 56.646 58.100 -0.087 0.000 1.112 99 Y CB 1.422 39.696 38.460 -0.310 0.000 1.170 99 Y HN 0.504 nan 8.280 nan 0.000 0.447 100 D N 4.403 124.894 120.400 0.151 0.000 2.411 100 D HA 0.204 4.844 4.640 0.000 0.000 0.225 100 D C -0.572 175.794 176.300 0.109 0.000 1.156 100 D CA -0.179 53.886 54.000 0.108 0.000 0.874 100 D CB 0.562 41.402 40.800 0.066 0.000 1.034 100 D HN 0.316 nan 8.370 nan 0.000 0.502 101 M N 2.591 122.249 119.600 0.097 0.000 2.216 101 M HA 0.225 4.706 4.480 0.000 0.000 0.356 101 M C 0.195 176.511 176.300 0.026 0.000 1.205 101 M CA -0.655 54.687 55.300 0.070 0.000 1.122 101 M CB 0.565 33.194 32.600 0.048 0.000 1.571 101 M HN 0.157 nan 8.290 nan 0.000 0.464 102 N N 1.563 120.283 118.700 0.034 0.000 2.513 102 N HA 0.196 4.936 4.740 0.000 0.000 0.268 102 N C 0.958 176.482 175.510 0.023 0.000 1.180 102 N CA 0.040 53.108 53.050 0.029 0.000 0.948 102 N CB 0.839 39.349 38.487 0.039 0.000 1.083 102 N HN 0.750 nan 8.380 nan 0.000 0.455 103 A N 2.305 125.146 122.820 0.035 0.000 1.940 103 A HA -0.168 4.152 4.320 0.000 0.000 0.219 103 A C 1.963 179.625 177.584 0.130 0.000 1.176 103 A CA 2.007 54.091 52.037 0.080 0.000 0.631 103 A CB -0.753 18.328 19.000 0.134 0.000 0.814 103 A HN 0.725 nan 8.150 nan 0.000 0.446 104 A N -0.397 122.482 122.820 0.098 0.000 2.121 104 A HA -0.099 4.222 4.320 0.000 0.000 0.218 104 A C 1.464 179.101 177.584 0.088 0.000 1.154 104 A CA 1.430 53.525 52.037 0.096 0.000 0.679 104 A CB -0.359 18.682 19.000 0.069 0.000 0.795 104 A HN 0.505 nan 8.150 nan 0.000 0.458 105 N N -0.438 118.304 118.700 0.070 0.000 2.235 105 N HA 0.182 4.922 4.740 0.000 0.000 0.209 105 N C -0.802 174.737 175.510 0.049 0.000 1.122 105 N CA 0.281 53.363 53.050 0.053 0.000 0.845 105 N CB 1.004 39.514 38.487 0.039 0.000 1.004 105 N HN 0.151 nan 8.380 nan 0.000 0.499 106 V N 0.400 120.362 119.914 0.081 0.000 2.349 106 V HA 0.551 4.672 4.120 0.000 0.000 0.284 106 V C 0.666 176.926 176.094 0.277 0.000 1.014 106 V CA -1.157 61.197 62.300 0.090 0.000 0.826 106 V CB 1.266 33.022 31.823 -0.113 0.000 1.009 106 V HN 0.096 nan 8.190 nan 0.000 0.431 107 G N 3.219 112.155 108.800 0.226 0.000 2.444 107 G HA2 0.505 4.466 3.960 0.000 0.000 0.268 107 G HA3 0.505 4.466 3.960 0.000 0.000 0.268 107 G C -1.413 173.732 174.900 0.408 0.000 1.203 107 G CA -0.276 44.981 45.100 0.263 0.000 0.835 107 G HN 0.836 nan 8.290 nan 0.000 0.543 108 W N 2.522 123.906 121.300 0.139 0.000 3.818 108 W HA 0.400 5.060 4.660 0.000 0.000 0.283 108 W C -0.342 176.183 176.519 0.009 0.000 1.265 108 W CA -0.911 56.495 57.345 0.103 0.000 1.226 108 W CB 0.792 30.370 29.460 0.196 0.000 1.281 108 W HN 0.709 nan 8.180 nan 0.000 0.539 109 N N 4.959 123.195 118.700 -0.773 0.000 2.714 109 N HA -0.275 4.466 4.740 0.000 0.000 0.253 109 N C 0.302 175.535 175.510 -0.463 0.000 1.024 109 N CA 1.942 54.434 53.050 -0.930 0.000 0.726 109 N CB -1.089 36.237 38.487 -1.935 0.000 0.908 109 N HN 0.712 nan 8.380 nan 0.000 0.542 110 N N -2.590 115.960 118.700 -0.251 0.000 2.863 110 N HA -0.198 4.542 4.740 0.000 0.000 0.245 110 N C -0.159 175.301 175.510 -0.084 0.000 1.001 110 N CA 1.467 54.432 53.050 -0.142 0.000 0.901 110 N CB -1.295 37.104 38.487 -0.146 0.000 1.124 110 N HN 0.667 nan 8.380 nan 0.000 0.582 111 S N -1.856 113.811 115.700 -0.056 0.000 3.070 111 S HA 0.728 5.198 4.470 0.000 0.000 0.320 111 S C -0.639 174.022 174.600 0.102 0.000 1.215 111 S CA 0.372 58.579 58.200 0.013 0.000 0.956 111 S CB 1.369 64.566 63.200 -0.004 0.000 1.337 111 S HN 0.366 nan 8.310 nan 0.000 0.639 112 T N -1.011 113.627 114.554 0.141 0.000 2.888 112 T HA 0.636 4.986 4.350 0.000 0.000 0.288 112 T C 0.147 175.013 174.700 0.276 0.000 1.063 112 T CA -0.436 61.814 62.100 0.250 0.000 1.010 112 T CB 0.433 69.421 68.868 0.201 0.000 1.214 112 T HN 0.311 nan 8.240 nan 0.000 0.533 113 F N 1.285 121.328 119.950 0.155 0.000 2.407 113 F HA 0.356 4.884 4.527 0.000 0.000 0.299 113 F C 2.168 178.018 175.800 0.083 0.000 1.097 113 F CA 0.475 58.548 58.000 0.123 0.000 1.422 113 F CB -0.876 38.162 39.000 0.063 0.000 1.067 113 F HN 0.841 nan 8.300 nan 0.000 0.539 114 A N 0.000 122.958 122.820 0.231 0.000 2.254 114 A HA 0.000 4.320 4.320 0.000 0.000 0.244 114 A CA 0.000 52.122 52.037 0.142 0.000 0.836 114 A CB 0.000 19.065 19.000 0.109 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486