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 2qzi_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXKLINTTWT HQELVNNQLD NTDAFLVETY SAGNTDVVFT QAPKHYELLI DATA SEQUENCE SNKHRAVKDN ELEVIREFFL KRKIDKDIVL XDKLRTVHTD KLIEISFPTT DATA SEQUENCE V 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.578 177.584 -0.009 0.000 1.274 0 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 0 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 L N 3.491 124.518 121.223 -0.328 0.000 2.410 3 L HA 0.382 4.722 4.340 0.000 0.000 0.273 3 L C 0.119 176.941 176.870 -0.080 0.000 1.144 3 L CA 0.146 54.795 54.840 -0.319 0.000 0.863 3 L CB -0.171 41.305 42.059 -0.971 0.000 1.140 3 L HN 0.524 nan 8.230 nan 0.000 0.463 4 I N 3.772 124.381 120.570 0.064 0.000 2.378 4 I HA 0.224 4.394 4.170 0.000 0.000 0.291 4 I C 0.518 176.691 176.117 0.093 0.000 0.992 4 I CA -0.666 60.688 61.300 0.091 0.000 1.154 4 I CB 1.714 39.752 38.000 0.063 0.000 1.315 4 I HN 0.511 nan 8.210 nan 0.000 0.448 5 N N 4.292 122.977 118.700 -0.026 0.000 2.431 5 N HA 0.051 4.791 4.740 0.000 0.000 0.265 5 N C 0.551 175.986 175.510 -0.125 0.000 1.184 5 N CA 0.205 52.998 53.050 -0.429 0.000 0.943 5 N CB 0.953 39.285 38.487 -0.259 0.000 1.080 5 N HN 0.751 nan 8.380 nan 0.000 0.477 6 T N -0.948 113.507 114.554 -0.166 0.000 3.084 6 T HA 0.073 4.423 4.350 0.000 0.000 0.270 6 T C 1.395 176.003 174.700 -0.154 0.000 1.008 6 T CA -0.201 61.832 62.100 -0.112 0.000 0.900 6 T CB -0.148 68.693 68.868 -0.045 0.000 1.084 6 T HN 0.308 nan 8.240 nan 0.000 0.538 7 T N 2.108 116.642 114.554 -0.034 0.000 2.685 7 T HA -0.153 4.197 4.350 0.000 0.000 0.268 7 T C 1.798 176.515 174.700 0.029 0.000 1.034 7 T CA 1.923 64.047 62.100 0.041 0.000 1.149 7 T CB -0.576 68.335 68.868 0.072 0.000 0.860 7 T HN 0.820 nan 8.240 nan 0.000 0.449 8 W N 2.579 123.851 121.300 -0.047 0.000 2.392 8 W HA -0.090 4.570 4.660 0.000 0.000 0.279 8 W C 1.659 178.122 176.519 -0.092 0.000 1.225 8 W CA 1.529 58.844 57.345 -0.050 0.000 1.233 8 W CB -1.608 27.824 29.460 -0.047 0.000 1.122 8 W HN 0.399 nan 8.180 nan 0.000 0.561 9 T N -2.219 111.724 114.554 -1.018 0.000 3.129 9 T HA 0.045 4.395 4.350 0.000 0.000 0.251 9 T C 0.128 174.345 174.700 -0.805 0.000 1.117 9 T CA 0.633 62.063 62.100 -1.116 0.000 1.034 9 T CB -0.872 67.153 68.868 -1.404 0.000 0.968 9 T HN 0.363 nan 8.240 nan 0.000 0.526 10 H N 0.336 119.280 119.070 -0.210 0.000 2.674 10 H HA 0.366 4.922 4.556 0.000 0.000 0.235 10 H C 1.149 176.446 175.328 -0.051 0.000 1.330 10 H CA -0.645 55.335 56.048 -0.113 0.000 1.052 10 H CB 0.609 30.313 29.762 -0.096 0.000 1.954 10 H HN 0.047 nan 8.280 nan 0.000 0.566 11 Q N 0.361 120.184 119.800 0.040 0.000 2.123 11 Q HA -0.137 4.203 4.340 0.000 0.000 0.199 11 Q C 1.897 177.925 176.000 0.046 0.000 0.966 11 Q CA 1.011 56.844 55.803 0.050 0.000 0.845 11 Q CB 0.310 29.077 28.738 0.047 0.000 0.907 11 Q HN 0.600 nan 8.270 nan 0.000 0.439 12 E N 0.860 121.084 120.200 0.039 0.000 2.026 12 E HA -0.231 4.119 4.350 0.000 0.000 0.206 12 E C 1.897 178.515 176.600 0.030 0.000 1.028 12 E CA 1.392 57.811 56.400 0.031 0.000 0.845 12 E CB -0.424 29.292 29.700 0.027 0.000 0.772 12 E HN 0.164 nan 8.360 nan 0.000 0.462 13 L N 0.094 121.338 121.223 0.035 0.000 1.991 13 L HA -0.222 4.118 4.340 0.000 0.000 0.221 13 L C 2.448 179.328 176.870 0.017 0.000 1.079 13 L CA 1.899 56.746 54.840 0.013 0.000 0.778 13 L CB -0.976 41.076 42.059 -0.011 0.000 0.893 13 L HN 0.236 nan 8.230 nan 0.000 0.437 14 V N 0.221 120.157 119.914 0.038 0.000 2.287 14 V HA -0.319 3.801 4.120 0.000 0.000 0.248 14 V C 2.401 178.511 176.094 0.027 0.000 1.053 14 V CA 2.127 64.449 62.300 0.037 0.000 1.027 14 V CB -0.821 31.039 31.823 0.061 0.000 0.646 14 V HN 0.552 nan 8.190 nan 0.000 0.447 15 N N 0.233 118.950 118.700 0.030 0.000 2.216 15 N HA -0.094 4.646 4.740 0.000 0.000 0.183 15 N C 1.658 177.177 175.510 0.015 0.000 1.017 15 N CA 1.010 54.075 53.050 0.025 0.000 0.861 15 N CB -0.478 38.026 38.487 0.028 0.000 0.986 15 N HN 0.465 nan 8.380 nan 0.000 0.428 16 N N 1.463 120.170 118.700 0.011 0.000 2.069 16 N HA -0.133 4.607 4.740 0.000 0.000 0.191 16 N C 1.716 177.225 175.510 -0.002 0.000 1.031 16 N CA 1.032 54.084 53.050 0.004 0.000 0.852 16 N CB -0.275 38.212 38.487 0.001 0.000 1.018 16 N HN 0.311 nan 8.380 nan 0.000 0.423 17 Q N 0.512 120.308 119.800 -0.007 0.000 2.049 17 Q HA 0.068 4.408 4.340 0.000 0.000 0.198 17 Q C 2.476 178.461 176.000 -0.025 0.000 0.971 17 Q CA 0.611 56.402 55.803 -0.021 0.000 0.833 17 Q CB -0.546 28.175 28.738 -0.029 0.000 0.896 17 Q HN 0.409 nan 8.270 nan 0.000 0.434 18 L N 1.115 122.330 121.223 -0.014 0.000 2.012 18 L HA -0.230 4.110 4.340 0.000 0.000 0.210 18 L C 1.778 178.652 176.870 0.006 0.000 1.073 18 L CA 1.342 56.180 54.840 -0.004 0.000 0.748 18 L CB -0.522 41.549 42.059 0.019 0.000 0.891 18 L HN 0.130 nan 8.230 nan 0.000 0.431 19 D N -0.580 119.826 120.400 0.009 0.000 2.277 19 D HA -0.083 4.557 4.640 0.000 0.000 0.208 19 D C 1.373 177.678 176.300 0.008 0.000 0.962 19 D CA 0.882 54.889 54.000 0.012 0.000 0.865 19 D CB -0.084 40.724 40.800 0.013 0.000 0.939 19 D HN 0.393 nan 8.370 nan 0.000 0.510 20 N N -0.196 118.505 118.700 0.001 0.000 2.170 20 N HA 0.020 4.760 4.740 0.000 0.000 0.222 20 N C 0.260 175.768 175.510 -0.004 0.000 1.218 20 N CA 0.182 53.232 53.050 0.000 0.000 0.889 20 N CB 1.764 40.250 38.487 -0.001 0.000 1.083 20 N HN 0.202 nan 8.380 nan 0.000 0.520 21 T N -1.909 112.639 114.554 -0.010 0.000 2.831 21 T HA 0.206 4.556 4.350 0.000 0.000 0.287 21 T C 0.458 175.147 174.700 -0.018 0.000 1.070 21 T CA -0.621 61.470 62.100 -0.015 0.000 1.010 21 T CB 1.825 70.675 68.868 -0.030 0.000 1.264 21 T HN -0.115 nan 8.240 nan 0.000 0.532 22 D N 0.319 120.710 120.400 -0.016 0.000 2.371 22 D HA 0.126 4.766 4.640 0.000 0.000 0.221 22 D C 1.027 177.254 176.300 -0.123 0.000 0.986 22 D CA 0.098 54.088 54.000 -0.017 0.000 0.899 22 D CB -0.963 39.859 40.800 0.038 0.000 0.902 22 D HN 0.853 nan 8.370 nan 0.000 0.530 23 A N 0.261 122.962 122.820 -0.199 0.000 2.540 23 A HA 0.298 4.618 4.320 0.000 0.000 0.239 23 A C 0.430 177.854 177.584 -0.267 0.000 1.061 23 A CA -0.186 51.632 52.037 -0.366 0.000 0.758 23 A CB -0.388 18.431 19.000 -0.301 0.000 0.991 23 A HN 0.386 nan 8.150 nan 0.000 0.502 24 F N 0.537 120.419 119.950 -0.112 0.000 2.706 24 F HA 0.529 5.056 4.527 0.000 0.000 0.308 24 F C -0.082 175.681 175.800 -0.061 0.000 1.095 24 F CA -0.604 57.353 58.000 -0.071 0.000 1.244 24 F CB 0.158 39.120 39.000 -0.063 0.000 1.063 24 F HN 0.346 nan 8.300 nan 0.000 0.582 25 L N 2.144 123.210 121.223 -0.261 0.000 2.409 25 L HA 0.804 5.144 4.340 0.000 0.000 0.272 25 L C -1.746 175.016 176.870 -0.180 0.000 0.980 25 L CA -0.812 53.974 54.840 -0.090 0.000 0.826 25 L CB 2.157 44.203 42.059 -0.021 0.000 1.268 25 L HN -0.134 nan 8.230 nan 0.000 0.407 26 V N 4.267 124.155 119.914 -0.043 0.000 2.524 26 V HA 0.523 4.643 4.120 0.000 0.000 0.297 26 V C -0.720 175.433 176.094 0.098 0.000 1.035 26 V CA -0.497 61.789 62.300 -0.024 0.000 0.867 26 V CB 1.835 33.642 31.823 -0.025 0.000 1.004 26 V HN 0.815 nan 8.190 nan 0.000 0.426 27 E N 1.826 122.147 120.200 0.200 0.000 2.343 27 E HA 0.756 5.107 4.350 0.000 0.000 0.270 27 E C -0.774 176.010 176.600 0.307 0.000 0.895 27 E CA -0.816 55.759 56.400 0.291 0.000 0.767 27 E CB 2.800 32.815 29.700 0.525 0.000 1.248 27 E HN 0.776 nan 8.360 nan 0.000 0.440 28 T N -1.089 113.567 114.554 0.170 0.000 2.887 28 T HA 0.645 4.995 4.350 0.000 0.000 0.288 28 T C -1.034 173.695 174.700 0.049 0.000 1.021 28 T CA -0.630 61.581 62.100 0.186 0.000 1.000 28 T CB 0.664 69.594 68.868 0.103 0.000 1.034 28 T HN 0.374 nan 8.240 nan 0.000 0.467 29 Y N 0.384 120.786 120.300 0.170 0.000 2.553 29 Y HA 0.590 5.140 4.550 0.001 0.000 0.347 29 Y C 0.538 176.487 175.900 0.082 0.000 1.019 29 Y CA -1.128 57.053 58.100 0.136 0.000 1.032 29 Y CB 2.520 41.078 38.460 0.162 0.000 1.284 29 Y HN 0.972 nan 8.280 nan 0.000 0.466 30 S N 0.952 116.768 115.700 0.194 0.000 2.608 30 S HA 0.875 5.345 4.470 0.000 0.000 0.291 30 S C -0.535 174.114 174.600 0.081 0.000 1.146 30 S CA -0.635 57.635 58.200 0.118 0.000 1.043 30 S CB 1.697 64.942 63.200 0.075 0.000 1.037 30 S HN 0.879 nan 8.310 nan 0.000 0.520 31 A N 1.779 124.627 122.820 0.047 0.000 2.893 31 A HA 0.762 5.082 4.320 0.000 0.000 0.333 31 A C 0.969 178.557 177.584 0.006 0.000 1.152 31 A CA -0.186 51.853 52.037 0.003 0.000 0.782 31 A CB -0.538 18.462 19.000 -0.001 0.000 1.108 31 A HN 2.298 nan 8.150 nan 0.000 0.469 32 G N 2.665 111.466 108.800 0.002 0.000 2.583 32 G HA2 -0.343 3.617 3.960 0.000 0.000 0.292 32 G HA3 -0.343 3.617 3.960 0.000 0.000 0.292 32 G C 0.602 175.505 174.900 0.006 0.000 1.203 32 G CA 0.746 45.846 45.100 -0.001 0.000 0.987 32 G HN 1.755 nan 8.290 nan 0.000 0.554 33 N N 0.626 119.324 118.700 -0.004 0.000 2.314 33 N HA 0.251 4.991 4.740 0.000 0.000 0.200 33 N C 0.504 176.037 175.510 0.038 0.000 1.135 33 N CA 1.156 54.205 53.050 -0.001 0.000 0.835 33 N CB 0.160 38.604 38.487 -0.070 0.000 0.989 33 N HN 0.590 nan 8.380 nan 0.000 0.478 34 T N 1.189 115.766 114.554 0.038 0.000 2.845 34 T HA 0.223 4.573 4.350 0.000 0.000 0.288 34 T C -0.737 173.995 174.700 0.054 0.000 0.980 34 T CA -0.411 61.718 62.100 0.049 0.000 1.071 34 T CB 1.042 69.933 68.868 0.038 0.000 0.941 34 T HN 0.149 nan 8.240 nan 0.000 0.487 35 D N 1.807 122.238 120.400 0.051 0.000 2.198 35 D HA 0.548 5.188 4.640 0.000 0.000 0.247 35 D C -0.683 175.650 176.300 0.055 0.000 1.010 35 D CA -0.341 53.690 54.000 0.052 0.000 0.880 35 D CB 2.221 43.031 40.800 0.016 0.000 1.209 35 D HN 0.170 nan 8.370 nan 0.000 0.451 36 V N 1.373 121.344 119.914 0.096 0.000 2.638 36 V HA 0.312 4.432 4.120 0.000 0.000 0.306 36 V C -0.131 176.048 176.094 0.142 0.000 1.052 36 V CA -0.828 61.536 62.300 0.106 0.000 0.885 36 V CB 2.171 34.089 31.823 0.158 0.000 0.999 36 V HN 0.300 nan 8.190 nan 0.000 0.424 37 V N 4.913 124.878 119.914 0.085 0.000 2.459 37 V HA 0.547 4.667 4.120 0.000 0.000 0.295 37 V C -0.814 175.364 176.094 0.140 0.000 1.029 37 V CA -0.585 61.785 62.300 0.116 0.000 0.874 37 V CB 1.752 33.595 31.823 0.033 0.000 0.985 37 V HN 0.721 nan 8.190 nan 0.000 0.438 38 F N 4.516 124.488 119.950 0.035 0.000 2.493 38 F HA 0.778 5.305 4.527 0.000 0.000 0.329 38 F C 0.113 175.934 175.800 0.035 0.000 1.126 38 F CA -0.202 57.773 58.000 -0.041 0.000 0.937 38 F CB 1.803 40.797 39.000 -0.011 0.000 1.146 38 F HN 0.643 nan 8.300 nan 0.000 0.442 39 T N 2.856 117.060 114.554 -0.584 0.000 2.901 39 T HA 0.523 4.873 4.350 0.000 0.000 0.293 39 T C -1.398 172.826 174.700 -0.793 0.000 1.084 39 T CA -0.816 60.903 62.100 -0.635 0.000 1.008 39 T CB 2.029 70.679 68.868 -0.363 0.000 1.170 39 T HN 0.777 nan 8.240 nan 0.000 0.509 40 Q N 0.106 119.438 119.800 -0.780 0.000 2.305 40 Q HA 0.662 5.002 4.340 0.000 0.000 0.271 40 Q C -1.584 173.644 176.000 -1.287 0.000 1.046 40 Q CA -0.964 54.272 55.803 -0.944 0.000 0.798 40 Q CB 2.059 30.294 28.738 -0.838 0.000 1.286 40 Q HN 1.128 nan 8.270 nan 0.000 0.435 41 A N 3.892 126.050 122.820 -1.103 0.000 2.435 41 A HA 0.836 5.156 4.320 0.000 0.000 0.296 41 A C -2.709 174.664 177.584 -0.352 0.000 1.147 41 A CA -1.777 49.743 52.037 -0.862 0.000 0.775 41 A CB 1.236 19.802 19.000 -0.723 0.000 1.340 41 A HN 0.557 nan 8.150 nan 0.000 0.427 42 P HA 0.120 nan 4.420 nan 0.000 0.261 42 P C -0.360 177.015 177.300 0.126 0.000 1.183 42 P CA 0.747 63.925 63.100 0.130 0.000 0.761 42 P CB 0.295 32.081 31.700 0.142 0.000 0.785 43 K N 0.007 120.470 120.400 0.104 0.000 3.573 43 K HA -0.180 4.140 4.320 0.000 0.000 0.280 43 K C 0.008 176.759 176.600 0.252 0.000 1.257 43 K CA 1.282 57.665 56.287 0.160 0.000 0.990 43 K CB -2.609 29.977 32.500 0.144 0.000 1.297 43 K HN 1.012 nan 8.250 nan 0.000 0.488 44 H N -3.544 115.480 119.070 -0.076 0.000 3.112 44 H HA 0.611 5.167 4.556 0.000 0.000 0.347 44 H C -0.832 174.422 175.328 -0.123 0.000 1.188 44 H CA -1.200 54.839 56.048 -0.014 0.000 1.240 44 H CB 0.571 30.343 29.762 0.016 0.000 1.920 44 H HN -0.069 nan 8.280 nan 0.000 0.535 45 Y N 0.821 121.175 120.300 0.089 0.000 2.354 45 Y HA 0.447 4.997 4.550 0.000 0.000 0.322 45 Y C 0.332 176.340 175.900 0.180 0.000 1.253 45 Y CA -0.530 57.559 58.100 -0.018 0.000 1.272 45 Y CB 1.278 39.762 38.460 0.040 0.000 1.255 45 Y HN 0.582 nan 8.280 nan 0.000 0.500 46 E N 1.879 122.208 120.200 0.214 0.000 2.314 46 E HA 0.469 4.819 4.350 0.000 0.000 0.272 46 E C -1.483 175.242 176.600 0.209 0.000 0.884 46 E CA -0.707 55.829 56.400 0.227 0.000 0.753 46 E CB 2.904 32.651 29.700 0.079 0.000 1.213 46 E HN 0.531 nan 8.360 nan 0.000 0.432 47 L N 2.420 123.780 121.223 0.229 0.000 2.362 47 L HA 0.466 4.806 4.340 0.000 0.000 0.275 47 L C -1.015 175.868 176.870 0.022 0.000 0.998 47 L CA -0.865 54.029 54.840 0.090 0.000 0.820 47 L CB 1.242 43.343 42.059 0.071 0.000 1.270 47 L HN 0.192 nan 8.230 nan 0.000 0.415 48 L N 5.346 126.565 121.223 -0.006 0.000 2.349 48 L HA 0.573 4.913 4.340 0.000 0.000 0.278 48 L C -0.470 176.389 176.870 -0.019 0.000 0.996 48 L CA -0.273 54.556 54.840 -0.017 0.000 0.825 48 L CB 1.919 43.970 42.059 -0.013 0.000 1.243 48 L HN 0.529 nan 8.230 nan 0.000 0.412 49 I N 2.912 123.465 120.570 -0.027 0.000 2.436 49 I HA 0.510 4.680 4.170 0.000 0.000 0.289 49 I C -0.007 176.103 176.117 -0.012 0.000 1.010 49 I CA -0.106 61.185 61.300 -0.015 0.000 1.098 49 I CB 2.156 40.144 38.000 -0.020 0.000 1.266 49 I HN 0.698 nan 8.210 nan 0.000 0.434 50 S N 4.616 120.318 115.700 0.003 0.000 2.638 50 S HA 0.593 5.063 4.470 0.000 0.000 0.274 50 S C -1.310 173.306 174.600 0.025 0.000 1.157 50 S CA -0.904 57.299 58.200 0.006 0.000 0.826 50 S CB 2.555 65.751 63.200 -0.006 0.000 1.139 50 S HN 0.590 nan 8.310 nan 0.000 0.474 51 N N -0.076 118.643 118.700 0.032 0.000 2.397 51 N HA 0.327 5.067 4.740 0.000 0.000 0.291 51 N C -0.111 175.429 175.510 0.051 0.000 1.065 51 N CA -0.485 52.607 53.050 0.070 0.000 0.884 51 N CB 2.139 40.674 38.487 0.080 0.000 1.551 51 N HN 0.711 nan 8.380 nan 0.000 0.487 52 K N 1.000 121.428 120.400 0.046 0.000 2.155 52 K HA -0.007 4.313 4.320 0.000 0.000 0.203 52 K C 0.849 177.301 176.600 -0.246 0.000 1.052 52 K CA 1.166 57.346 56.287 -0.179 0.000 0.948 52 K CB 0.152 32.408 32.500 -0.406 0.000 0.728 52 K HN 0.579 nan 8.250 nan 0.000 0.448 53 H N -0.309 118.762 119.070 0.002 0.000 2.750 53 H HA 0.158 4.714 4.556 0.000 0.000 0.263 53 H C 0.394 175.725 175.328 0.005 0.000 0.964 53 H CA 0.012 56.062 56.048 0.003 0.000 1.205 53 H CB 0.678 30.443 29.762 0.004 0.000 1.454 53 H HN 0.109 nan 8.280 nan 0.000 0.503 54 R N 0.131 120.710 120.500 0.132 0.000 2.766 54 R HA 0.648 4.988 4.340 0.000 0.000 0.270 54 R C -1.257 175.077 176.300 0.056 0.000 1.035 54 R CA -0.818 55.329 56.100 0.078 0.000 0.911 54 R CB 0.960 31.301 30.300 0.069 0.000 1.243 54 R HN -0.032 nan 8.270 nan 0.000 0.460 55 A N 1.142 123.988 122.820 0.044 0.000 2.511 55 A HA 0.347 4.668 4.320 0.000 0.000 0.242 55 A C 0.137 177.747 177.584 0.044 0.000 1.069 55 A CA -0.424 51.637 52.037 0.041 0.000 0.763 55 A CB 0.302 19.324 19.000 0.036 0.000 1.001 55 A HN 0.398 nan 8.150 nan 0.000 0.498 56 V N 3.883 123.825 119.914 0.047 0.000 2.508 56 V HA 0.070 4.190 4.120 0.000 0.000 0.281 56 V C 0.658 176.786 176.094 0.056 0.000 1.041 56 V CA 0.133 62.462 62.300 0.047 0.000 1.016 56 V CB 0.544 32.391 31.823 0.040 0.000 0.984 56 V HN 0.911 nan 8.190 nan 0.000 0.478 57 K N 3.458 123.886 120.400 0.047 0.000 2.237 57 K HA 0.180 4.500 4.320 0.000 0.000 0.270 57 K C 0.909 177.544 176.600 0.058 0.000 1.015 57 K CA -0.410 55.904 56.287 0.045 0.000 0.949 57 K CB 0.537 33.057 32.500 0.033 0.000 0.976 57 K HN 0.575 nan 8.250 nan 0.000 0.472 58 D N 1.332 121.766 120.400 0.057 0.000 2.123 58 D HA -0.179 4.462 4.640 0.000 0.000 0.196 58 D C 0.858 177.194 176.300 0.059 0.000 0.992 58 D CA 1.466 55.506 54.000 0.067 0.000 0.833 58 D CB 0.087 40.912 40.800 0.041 0.000 0.954 58 D HN 0.434 nan 8.370 nan 0.000 0.455 59 N N 0.692 119.418 118.700 0.043 0.000 2.333 59 N HA -0.103 4.637 4.740 0.000 0.000 0.178 59 N C 1.683 177.215 175.510 0.038 0.000 1.018 59 N CA 0.458 53.531 53.050 0.037 0.000 0.882 59 N CB -0.131 38.372 38.487 0.027 0.000 0.984 59 N HN 0.493 nan 8.380 nan 0.000 0.434 60 E N 1.234 121.456 120.200 0.036 0.000 2.150 60 E HA -0.101 4.249 4.350 0.000 0.000 0.193 60 E C 1.945 178.572 176.600 0.045 0.000 0.985 60 E CA 0.403 56.823 56.400 0.034 0.000 0.814 60 E CB -0.124 29.592 29.700 0.027 0.000 0.752 60 E HN 0.246 nan 8.360 nan 0.000 0.466 61 L N 0.891 122.148 121.223 0.055 0.000 2.012 61 L HA -0.206 4.134 4.340 0.000 0.000 0.210 61 L C 2.361 179.276 176.870 0.075 0.000 1.073 61 L CA 1.738 56.615 54.840 0.063 0.000 0.748 61 L CB -0.338 41.771 42.059 0.083 0.000 0.891 61 L HN 0.194 nan 8.230 nan 0.000 0.431 62 E N -0.127 120.116 120.200 0.072 0.000 2.033 62 E HA -0.223 4.127 4.350 0.000 0.000 0.199 62 E C 2.223 178.869 176.600 0.077 0.000 1.011 62 E CA 1.563 58.007 56.400 0.073 0.000 0.815 62 E CB -0.781 28.953 29.700 0.057 0.000 0.755 62 E HN 0.385 nan 8.360 nan 0.000 0.451 63 V N 1.583 121.535 119.914 0.063 0.000 2.278 63 V HA -0.291 3.829 4.120 0.000 0.000 0.251 63 V C 2.464 178.613 176.094 0.092 0.000 1.062 63 V CA 1.978 64.313 62.300 0.060 0.000 1.038 63 V CB -0.512 31.329 31.823 0.030 0.000 0.646 63 V HN 0.216 nan 8.190 nan 0.000 0.447 64 I N -0.850 119.779 120.570 0.098 0.000 2.233 64 I HA -0.203 3.967 4.170 0.000 0.000 0.243 64 I C 2.726 179.019 176.117 0.293 0.000 1.093 64 I CA 1.629 63.032 61.300 0.172 0.000 1.380 64 I CB -0.461 37.619 38.000 0.134 0.000 1.067 64 I HN 0.183 nan 8.210 nan 0.000 0.413 65 R N 0.919 121.541 120.500 0.203 0.000 2.081 65 R HA -0.187 4.153 4.340 0.000 0.000 0.235 65 R C 2.205 178.628 176.300 0.205 0.000 1.131 65 R CA 1.482 57.720 56.100 0.229 0.000 0.960 65 R CB -0.000 30.408 30.300 0.181 0.000 0.856 65 R HN 0.230 nan 8.270 nan 0.000 0.436 66 E N -0.000 120.287 120.200 0.146 0.000 2.150 66 E HA -0.194 4.156 4.350 0.000 0.000 0.193 66 E C 1.595 178.220 176.600 0.041 0.000 0.985 66 E CA 0.938 57.389 56.400 0.084 0.000 0.814 66 E CB -0.381 29.354 29.700 0.059 0.000 0.752 66 E HN 0.400 nan 8.360 nan 0.000 0.466 67 F N 0.149 120.040 119.950 -0.098 0.000 2.171 67 F HA -0.188 4.339 4.527 0.000 0.000 0.300 67 F C 1.871 177.403 175.800 -0.447 0.000 1.090 67 F CA 1.159 58.999 58.000 -0.267 0.000 1.293 67 F CB -0.186 38.608 39.000 -0.343 0.000 1.013 67 F HN -0.100 nan 8.300 nan 0.000 0.486 68 F N 0.431 120.263 119.950 -0.196 0.000 2.163 68 F HA -0.081 4.446 4.527 0.000 0.000 0.297 68 F C 2.174 177.667 175.800 -0.512 0.000 1.094 68 F CA 1.155 58.856 58.000 -0.499 0.000 1.290 68 F CB -0.786 37.916 39.000 -0.497 0.000 1.017 68 F HN -0.100 nan 8.300 nan 0.000 0.483 69 L N 0.106 121.220 121.223 -0.180 0.000 2.079 69 L HA -0.267 4.073 4.340 0.000 0.000 0.210 69 L C 2.455 179.196 176.870 -0.214 0.000 1.081 69 L CA 1.603 56.326 54.840 -0.195 0.000 0.752 69 L CB -0.500 41.527 42.059 -0.054 0.000 0.896 69 L HN 0.144 nan 8.230 nan 0.000 0.433 70 K N -0.176 120.071 120.400 -0.255 0.000 2.211 70 K HA -0.018 4.302 4.320 0.000 0.000 0.201 70 K C 1.922 178.312 176.600 -0.350 0.000 1.052 70 K CA 0.681 56.813 56.287 -0.258 0.000 0.973 70 K CB 0.326 32.689 32.500 -0.229 0.000 0.766 70 K HN 0.214 nan 8.250 nan 0.000 0.466 71 R N -1.151 119.016 120.500 -0.556 0.000 2.453 71 R HA 0.171 4.512 4.340 0.000 0.000 0.233 71 R C 1.138 177.142 176.300 -0.493 0.000 0.895 71 R CA -0.027 55.711 56.100 -0.603 0.000 1.028 71 R CB 0.722 30.440 30.300 -0.971 0.000 1.255 71 R HN -0.079 nan 8.270 nan 0.000 0.571 72 K N -0.018 120.088 120.400 -0.489 0.000 2.504 72 K HA 0.317 4.638 4.320 0.000 0.000 0.203 72 K C 0.371 176.875 176.600 -0.161 0.000 1.350 72 K CA 0.342 56.429 56.287 -0.332 0.000 0.953 72 K CB 1.231 33.371 32.500 -0.600 0.000 1.243 72 K HN -0.016 nan 8.250 nan 0.000 0.534 73 I N 2.500 122.868 120.570 -0.337 0.000 2.377 73 I HA 0.109 4.279 4.170 0.000 0.000 0.293 73 I C -0.282 175.684 176.117 -0.251 0.000 0.987 73 I CA -0.740 60.242 61.300 -0.531 0.000 1.185 73 I CB 1.582 39.062 38.000 -0.866 0.000 1.341 73 I HN -0.102 nan 8.210 nan 0.000 0.455 74 D N 6.496 126.860 120.400 -0.061 0.000 2.374 74 D HA 0.079 4.719 4.640 0.000 0.000 0.240 74 D C 0.854 177.180 176.300 0.043 0.000 1.229 74 D CA 0.108 54.136 54.000 0.045 0.000 0.895 74 D CB 0.830 41.722 40.800 0.153 0.000 1.046 74 D HN 0.394 nan 8.370 nan 0.000 0.498 75 K N 2.211 122.606 120.400 -0.007 0.000 2.283 75 K HA -0.129 4.191 4.320 0.000 0.000 0.202 75 K C 0.842 177.478 176.600 0.059 0.000 1.048 75 K CA 0.661 56.958 56.287 0.017 0.000 0.948 75 K CB 0.289 32.788 32.500 -0.003 0.000 0.742 75 K HN 0.355 nan 8.250 nan 0.000 0.458 76 D N 1.028 121.462 120.400 0.057 0.000 2.182 76 D HA -0.139 4.502 4.640 0.000 0.000 0.201 76 D C 1.610 177.960 176.300 0.085 0.000 0.986 76 D CA 0.929 54.966 54.000 0.062 0.000 0.847 76 D CB 0.043 40.874 40.800 0.051 0.000 0.942 76 D HN 0.402 nan 8.370 nan 0.000 0.467 77 I N -2.345 118.298 120.570 0.121 0.000 3.860 77 I HA 0.155 4.325 4.170 0.000 0.000 0.319 77 I C 0.552 176.770 176.117 0.169 0.000 1.279 77 I CA -0.260 61.123 61.300 0.139 0.000 1.220 77 I CB 0.385 38.477 38.000 0.153 0.000 1.027 77 I HN -0.237 nan 8.210 nan 0.000 0.428 78 V N 2.744 122.767 119.914 0.183 0.000 2.465 78 V HA 0.371 4.491 4.120 0.000 0.000 0.279 78 V C 0.252 176.440 176.094 0.155 0.000 1.045 78 V CA -0.540 61.889 62.300 0.215 0.000 0.938 78 V CB 1.291 33.275 31.823 0.268 0.000 0.986 78 V HN 0.266 nan 8.190 nan 0.000 0.467 82 K N 1.068 121.485 120.400 0.028 0.000 2.455 82 K HA 0.330 4.650 4.320 0.000 0.000 0.206 82 K C 0.618 177.213 176.600 -0.009 0.000 1.027 82 K CA -0.252 56.043 56.287 0.014 0.000 1.113 82 K CB 1.230 33.745 32.500 0.025 0.000 0.850 82 K HN 0.268 nan 8.250 nan 0.000 0.503 83 L N 1.639 122.846 121.223 -0.026 0.000 2.490 83 L HA 0.137 4.477 4.340 0.000 0.000 0.274 83 L C 0.623 177.421 176.870 -0.119 0.000 1.201 83 L CA 0.193 54.964 54.840 -0.115 0.000 0.869 83 L CB 0.070 42.040 42.059 -0.147 0.000 1.123 83 L HN -0.031 nan 8.230 nan 0.000 0.484 84 R N 1.441 121.840 120.500 -0.169 0.000 2.476 84 R HA 0.458 4.798 4.340 0.000 0.000 0.305 84 R C -1.340 174.868 176.300 -0.154 0.000 0.965 84 R CA -0.397 55.630 56.100 -0.121 0.000 0.867 84 R CB 1.671 31.918 30.300 -0.088 0.000 1.176 84 R HN 0.621 nan 8.270 nan 0.000 0.447 85 T N 3.777 118.273 114.554 -0.097 0.000 2.815 85 T HA 0.293 4.643 4.350 0.000 0.000 0.289 85 T C -0.814 173.863 174.700 -0.037 0.000 1.000 85 T CA -0.469 61.572 62.100 -0.099 0.000 0.958 85 T CB 1.503 70.342 68.868 -0.049 0.000 0.944 85 T HN 0.228 nan 8.240 nan 0.000 0.442 86 V N 4.404 124.270 119.914 -0.080 0.000 2.328 86 V HA 0.336 4.456 4.120 0.000 0.000 0.278 86 V C -0.427 175.632 176.094 -0.059 0.000 1.021 86 V CA -0.761 61.521 62.300 -0.030 0.000 0.838 86 V CB 0.554 32.355 31.823 -0.036 0.000 0.999 86 V HN 0.863 nan 8.190 nan 0.000 0.447 87 H N 2.703 121.760 119.070 -0.021 0.000 2.541 87 H HA 0.611 5.168 4.556 0.000 0.000 0.316 87 H C 0.411 175.732 175.328 -0.012 0.000 1.043 87 H CA -0.018 56.021 56.048 -0.015 0.000 1.232 87 H CB 1.382 31.136 29.762 -0.013 0.000 1.406 87 H HN 0.815 nan 8.280 nan 0.000 0.469 88 T N 0.017 114.626 114.554 0.092 0.000 2.930 88 T HA 0.168 4.518 4.350 0.000 0.000 0.290 88 T C 0.855 175.599 174.700 0.074 0.000 1.052 88 T CA -0.946 61.195 62.100 0.069 0.000 1.017 88 T CB 1.755 70.641 68.868 0.029 0.000 1.137 88 T HN 0.321 nan 8.240 nan 0.000 0.511 89 D N 0.853 121.287 120.400 0.056 0.000 2.205 89 D HA -0.129 4.511 4.640 0.000 0.000 0.190 89 D C 1.711 178.037 176.300 0.045 0.000 1.002 89 D CA 1.653 55.684 54.000 0.051 0.000 0.848 89 D CB 0.000 40.819 40.800 0.032 0.000 0.975 89 D HN 0.648 nan 8.370 nan 0.000 0.449 90 K N -0.592 119.824 120.400 0.027 0.000 2.525 90 K HA 0.081 4.402 4.320 0.000 0.000 0.192 90 K C 0.170 176.775 176.600 0.008 0.000 1.029 90 K CA -0.036 56.262 56.287 0.018 0.000 1.029 90 K CB 0.564 33.068 32.500 0.007 0.000 0.814 90 K HN 0.090 nan 8.250 nan 0.000 0.503 91 L N 0.532 121.757 121.223 0.004 0.000 2.562 91 L HA 0.412 4.752 4.340 0.000 0.000 0.266 91 L C -1.727 175.115 176.870 -0.046 0.000 0.949 91 L CA -0.507 54.322 54.840 -0.018 0.000 0.879 91 L CB 1.531 43.579 42.059 -0.018 0.000 1.278 91 L HN -0.080 nan 8.230 nan 0.000 0.404 92 I N 3.879 124.398 120.570 -0.084 0.000 2.433 92 I HA 0.494 4.664 4.170 0.000 0.000 0.292 92 I C -0.609 175.428 176.117 -0.134 0.000 1.001 92 I CA -0.443 60.752 61.300 -0.176 0.000 1.119 92 I CB 1.999 39.834 38.000 -0.275 0.000 1.289 92 I HN 0.592 nan 8.210 nan 0.000 0.438 93 E N 6.965 127.082 120.200 -0.138 0.000 2.199 93 E HA 0.649 4.999 4.350 0.000 0.000 0.265 93 E C -1.182 175.342 176.600 -0.127 0.000 0.882 93 E CA -0.577 55.766 56.400 -0.094 0.000 0.759 93 E CB 2.727 32.389 29.700 -0.062 0.000 1.148 93 E HN 0.416 nan 8.360 nan 0.000 0.412 94 I N 1.866 122.365 120.570 -0.119 0.000 2.418 94 I HA 0.257 4.427 4.170 0.000 0.000 0.287 94 I C -0.541 175.415 176.117 -0.268 0.000 1.008 94 I CA -0.626 60.519 61.300 -0.260 0.000 1.104 94 I CB 1.979 39.771 38.000 -0.346 0.000 1.264 94 I HN 0.346 nan 8.210 nan 0.000 0.438 95 S N 5.819 121.341 115.700 -0.297 0.000 2.462 95 S HA 0.585 5.056 4.470 0.000 0.000 0.294 95 S C -0.629 173.794 174.600 -0.295 0.000 1.144 95 S CA -0.461 57.658 58.200 -0.134 0.000 1.088 95 S CB 0.561 63.734 63.200 -0.045 0.000 1.009 95 S HN 0.309 nan 8.310 nan 0.000 0.484 96 F N 3.240 123.286 119.950 0.160 0.000 2.311 96 F HA 0.368 4.895 4.527 0.000 0.000 0.371 96 F C -2.458 173.476 175.800 0.224 0.000 1.083 96 F CA -2.476 55.637 58.000 0.189 0.000 1.113 96 F CB 0.716 39.857 39.000 0.234 0.000 1.349 96 F HN 0.287 nan 8.300 nan 0.000 0.470 97 P HA 0.172 nan 4.420 nan 0.000 0.271 97 P C -0.076 177.358 177.300 0.223 0.000 1.216 97 P CA -0.081 63.138 63.100 0.198 0.000 0.776 97 P CB 1.053 32.812 31.700 0.099 0.000 0.881 98 T N -2.731 111.934 114.554 0.185 0.000 2.907 98 T HA 0.467 4.817 4.350 0.000 0.000 0.290 98 T C 1.014 175.780 174.700 0.110 0.000 1.066 98 T CA -0.319 61.879 62.100 0.164 0.000 1.012 98 T CB 0.984 69.940 68.868 0.147 0.000 1.184 98 T HN 0.372 nan 8.240 nan 0.000 0.522 99 T N -1.660 112.951 114.554 0.096 0.000 3.057 99 T HA 0.319 4.669 4.350 0.000 0.000 0.254 99 T C 0.708 175.443 174.700 0.059 0.000 1.094 99 T CA 0.050 62.192 62.100 0.070 0.000 1.088 99 T CB 0.036 68.942 68.868 0.064 0.000 0.934 99 T HN 0.497 nan 8.240 nan 0.000 0.497 100 V N 0.000 119.952 119.914 0.063 0.000 2.409 100 V HA 0.000 4.120 4.120 0.000 0.000 0.244 100 V CA 0.000 62.331 62.300 0.051 0.000 1.235 100 V CB 0.000 31.849 31.823 0.044 0.000 1.184 100 V HN 0.000 nan 8.190 nan 0.000 0.556