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 2d7t_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LSASVGDRVT ITcRASQNIN NYLHWYQHEP GKAPKLLIYA DATA SEQUENCE ASNLQGGVTS RFSGSGSGTD FTLTISTLQP EDFATYYcLQ THAYPLTFGG DATA SEQUENCE GTKVDIKRAA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.024 0.000 2.045 1 D CA 0.000 54.015 54.000 0.024 0.000 0.868 1 D CB 0.000 40.811 40.800 0.019 0.000 0.688 2 I N 0.968 121.553 120.570 0.025 0.000 2.371 2 I HA 0.249 4.420 4.170 0.001 0.000 0.290 2 I C 0.047 176.171 176.117 0.011 0.000 1.028 2 I CA -0.649 60.661 61.300 0.017 0.000 1.345 2 I CB 1.190 39.201 38.000 0.019 0.000 1.407 2 I HN -0.029 nan 8.210 nan 0.000 0.501 3 V N 7.425 127.349 119.914 0.016 0.000 2.394 3 V HA 0.364 4.485 4.120 0.001 0.000 0.282 3 V C 0.194 176.303 176.094 0.025 0.000 1.031 3 V CA -0.592 61.722 62.300 0.023 0.000 0.881 3 V CB 1.526 33.366 31.823 0.029 0.000 0.982 3 V HN 0.560 nan 8.190 nan 0.000 0.451 4 M N 3.636 123.252 119.600 0.028 0.000 2.066 4 M HA 0.368 4.848 4.480 0.001 0.000 0.340 4 M C -0.073 176.265 176.300 0.063 0.000 1.053 4 M CA -0.227 55.090 55.300 0.028 0.000 0.983 4 M CB 1.049 33.645 32.600 -0.007 0.000 1.520 4 M HN 0.533 nan 8.290 nan 0.000 0.428 5 T N 3.594 118.193 114.554 0.074 0.000 2.733 5 T HA 0.391 4.742 4.350 0.001 0.000 0.294 5 T C -0.049 174.718 174.700 0.113 0.000 0.956 5 T CA -0.358 61.793 62.100 0.086 0.000 0.987 5 T CB 0.988 69.901 68.868 0.075 0.000 0.920 5 T HN 0.557 nan 8.240 nan 0.000 0.470 6 Q N 2.272 122.146 119.800 0.122 0.000 2.312 6 Q HA 0.662 5.002 4.340 0.001 0.000 0.263 6 Q C -0.985 175.093 176.000 0.130 0.000 0.995 6 Q CA -0.549 55.350 55.803 0.160 0.000 0.853 6 Q CB 1.362 30.207 28.738 0.179 0.000 1.300 6 Q HN 0.630 nan 8.270 nan 0.000 0.448 7 S N 3.303 119.086 115.700 0.139 0.000 2.556 7 S HA 0.658 5.129 4.470 0.001 0.000 0.271 7 S C -2.740 171.910 174.600 0.082 0.000 1.135 7 S CA -1.462 56.794 58.200 0.094 0.000 0.858 7 S CB 1.467 64.714 63.200 0.079 0.000 1.114 7 S HN 0.517 nan 8.310 nan 0.000 0.468 8 P HA 0.136 nan 4.420 nan 0.000 0.270 8 P C 0.433 177.762 177.300 0.048 0.000 1.227 8 P CA -0.122 63.005 63.100 0.045 0.000 0.788 8 P CB 0.377 32.095 31.700 0.030 0.000 0.926 9 S N -0.868 114.856 115.700 0.041 0.000 2.470 9 S HA 0.064 4.535 4.470 0.001 0.000 0.225 9 S C 0.546 175.158 174.600 0.021 0.000 1.006 9 S CA 0.521 58.740 58.200 0.033 0.000 0.934 9 S CB -0.588 62.633 63.200 0.036 0.000 0.778 9 S HN 0.606 nan 8.310 nan 0.000 0.517 10 S N 0.621 116.337 115.700 0.026 0.000 2.550 10 S HA 0.745 5.216 4.470 0.001 0.000 0.270 10 S C -1.297 173.322 174.600 0.032 0.000 1.145 10 S CA -1.055 57.161 58.200 0.028 0.000 0.852 10 S CB 1.655 64.872 63.200 0.029 0.000 1.119 10 S HN 0.900 nan 8.310 nan 0.000 0.465 11 L N -1.588 119.659 121.223 0.039 0.000 2.518 11 L HA 0.962 5.302 4.340 0.001 0.000 0.257 11 L C -0.997 175.904 176.870 0.051 0.000 0.980 11 L CA -0.652 54.210 54.840 0.036 0.000 0.837 11 L CB 1.732 43.806 42.059 0.024 0.000 1.410 11 L HN 0.598 nan 8.230 nan 0.000 0.410 12 S N 0.689 116.415 115.700 0.043 0.000 2.473 12 S HA 0.993 5.463 4.470 0.001 0.000 0.307 12 S C -0.343 174.278 174.600 0.036 0.000 1.094 12 S CA 0.014 58.245 58.200 0.052 0.000 1.070 12 S CB 1.576 64.803 63.200 0.044 0.000 1.019 12 S HN 1.144 nan 8.310 nan 0.000 0.480 13 A N 2.179 125.023 122.820 0.041 0.000 2.567 13 A HA 0.924 5.244 4.320 0.001 0.000 0.289 13 A C -0.777 176.822 177.584 0.024 0.000 1.177 13 A CA -0.711 51.339 52.037 0.022 0.000 0.694 13 A CB 1.324 20.329 19.000 0.009 0.000 1.292 13 A HN 0.614 nan 8.150 nan 0.000 0.425 14 S N -0.974 114.731 115.700 0.009 0.000 2.600 14 S HA 0.579 5.050 4.470 0.001 0.000 0.300 14 S C -0.439 174.161 174.600 -0.000 0.000 1.087 14 S CA -0.524 57.679 58.200 0.006 0.000 0.965 14 S CB 1.687 64.887 63.200 -0.000 0.000 1.089 14 S HN 0.796 nan 8.310 nan 0.000 0.496 15 V N 2.147 122.061 119.914 0.000 0.000 2.557 15 V HA 0.366 4.487 4.120 0.001 0.000 0.301 15 V C 1.434 177.518 176.094 -0.017 0.000 1.026 15 V CA 1.817 64.113 62.300 -0.007 0.000 1.137 15 V CB -0.004 31.817 31.823 -0.004 0.000 0.917 15 V HN 1.320 nan 8.190 nan 0.000 0.484 16 G N 3.801 112.583 108.800 -0.029 0.000 2.213 16 G HA2 -0.171 3.790 3.960 0.001 0.000 0.226 16 G HA3 -0.171 3.790 3.960 0.001 0.000 0.226 16 G C -0.078 174.797 174.900 -0.043 0.000 0.992 16 G CA -0.041 45.037 45.100 -0.037 0.000 0.632 16 G HN 0.660 nan 8.290 nan 0.000 0.511 17 D N 0.394 120.770 120.400 -0.040 0.000 2.362 17 D HA 0.414 5.055 4.640 0.001 0.000 0.242 17 D C 0.858 177.119 176.300 -0.066 0.000 1.132 17 D CA -0.198 53.775 54.000 -0.044 0.000 0.907 17 D CB 0.750 41.530 40.800 -0.033 0.000 1.195 17 D HN 0.429 nan 8.370 nan 0.000 0.429 18 R N 1.028 121.488 120.500 -0.067 0.000 2.390 18 R HA 0.366 4.707 4.340 0.001 0.000 0.291 18 R C -1.161 175.086 176.300 -0.088 0.000 1.070 18 R CA -0.399 55.650 56.100 -0.086 0.000 1.014 18 R CB 0.510 30.765 30.300 -0.075 0.000 1.007 18 R HN 0.152 nan 8.270 nan 0.000 0.466 19 V N 3.431 123.274 119.914 -0.119 0.000 2.555 19 V HA 0.353 4.474 4.120 0.001 0.000 0.302 19 V C -0.413 175.597 176.094 -0.141 0.000 1.038 19 V CA -0.557 61.671 62.300 -0.120 0.000 0.887 19 V CB 2.224 33.961 31.823 -0.144 0.000 0.991 19 V HN 0.845 nan 8.190 nan 0.000 0.434 20 T N 6.100 120.586 114.554 -0.113 0.000 2.840 20 T HA 0.680 5.030 4.350 0.001 0.000 0.287 20 T C -0.583 174.056 174.700 -0.102 0.000 0.991 20 T CA -0.113 61.918 62.100 -0.115 0.000 0.964 20 T CB 0.863 69.687 68.868 -0.073 0.000 0.954 20 T HN 0.377 nan 8.240 nan 0.000 0.438 21 I N 3.188 123.667 120.570 -0.152 0.000 2.509 21 I HA 0.517 4.688 4.170 0.001 0.000 0.293 21 I C 0.383 176.495 176.117 -0.008 0.000 1.020 21 I CA -0.718 60.528 61.300 -0.091 0.000 1.088 21 I CB 2.381 40.278 38.000 -0.172 0.000 1.267 21 I HN 0.635 nan 8.210 nan 0.000 0.430 22 T N 1.465 116.113 114.554 0.155 0.000 2.912 22 T HA 0.667 5.017 4.350 0.001 0.000 0.288 22 T C -0.824 174.130 174.700 0.423 0.000 1.030 22 T CA -0.668 61.601 62.100 0.282 0.000 1.020 22 T CB 1.664 70.638 68.868 0.176 0.000 1.056 22 T HN 0.557 nan 8.240 nan 0.000 0.480 23 c N 2.146 121.038 118.600 0.486 0.000 2.547 23 c HA 0.771 5.341 4.570 0.001 0.000 0.313 23 c C -0.519 173.753 174.090 0.302 0.000 1.191 23 c CA -0.873 55.645 56.329 0.313 0.000 1.474 23 c CB 1.297 43.885 42.510 0.129 0.000 2.081 23 c HN 0.859 nan 8.230 nan 0.000 0.476 24 R N 2.213 122.834 120.500 0.201 0.000 2.445 24 R HA 0.742 5.082 4.340 0.001 0.000 0.308 24 R C -0.299 176.084 176.300 0.139 0.000 0.961 24 R CA -0.221 55.985 56.100 0.178 0.000 0.862 24 R CB 1.565 31.933 30.300 0.114 0.000 1.144 24 R HN 0.844 nan 8.270 nan 0.000 0.447 25 A N 1.171 124.087 122.820 0.161 0.000 2.303 25 A HA 0.327 4.648 4.320 0.001 0.000 0.317 25 A C 1.074 178.693 177.584 0.059 0.000 1.149 25 A CA -0.378 51.717 52.037 0.095 0.000 0.822 25 A CB 0.708 19.781 19.000 0.122 0.000 1.131 25 A HN 0.813 nan 8.150 nan 0.000 0.493 26 S N 0.679 116.399 115.700 0.033 0.000 2.453 26 S HA 0.012 4.482 4.470 0.001 0.000 0.231 26 S C 0.627 175.233 174.600 0.011 0.000 1.005 26 S CA 0.940 59.154 58.200 0.023 0.000 0.949 26 S CB -0.420 62.792 63.200 0.020 0.000 0.774 26 S HN 0.929 nan 8.310 nan 0.000 0.510 27 Q N 0.040 119.839 119.800 -0.002 0.000 2.553 27 Q HA 0.442 4.782 4.340 0.001 0.000 0.293 27 Q C -1.442 174.528 176.000 -0.051 0.000 1.038 27 Q CA -1.077 54.711 55.803 -0.024 0.000 0.777 27 Q CB 0.447 29.166 28.738 -0.032 0.000 1.487 27 Q HN 0.098 nan 8.270 nan 0.000 0.426 28 N N 0.554 119.216 118.700 -0.064 0.000 2.411 28 N HA 0.072 4.812 4.740 0.001 0.000 0.261 28 N C 0.246 175.628 175.510 -0.214 0.000 1.248 28 N CA 0.210 53.218 53.050 -0.071 0.000 0.885 28 N CB 0.348 38.810 38.487 -0.043 0.000 1.062 28 N HN 0.618 nan 8.380 nan 0.000 0.471 29 I N -0.206 120.311 120.570 -0.090 0.000 3.947 29 I HA 0.328 4.498 4.170 0.001 0.000 0.327 29 I C 0.250 176.487 176.117 0.200 0.000 1.519 29 I CA -0.735 60.487 61.300 -0.129 0.000 1.122 29 I CB -0.289 37.689 38.000 -0.036 0.000 1.146 29 I HN 0.483 nan 8.210 nan 0.000 0.442 30 N N 3.706 122.494 118.700 0.147 0.000 1.241 30 N HA -0.319 4.422 4.740 0.001 0.000 0.135 30 N C 0.489 176.057 175.510 0.097 0.000 0.723 30 N CA 2.297 55.403 53.050 0.093 0.000 0.950 30 N CB -1.308 37.225 38.487 0.077 0.000 1.215 30 N HN 0.716 nan 8.380 nan 0.000 0.520 31 N N 0.572 119.181 118.700 -0.153 0.000 2.234 31 N HA 0.059 4.800 4.740 0.001 0.000 0.227 31 N C -0.800 174.570 175.510 -0.233 0.000 1.151 31 N CA 0.022 53.019 53.050 -0.090 0.000 0.865 31 N CB -0.494 37.911 38.487 -0.136 0.000 1.066 31 N HN 0.454 nan 8.380 nan 0.000 0.515 32 Y N 1.448 121.739 120.300 -0.015 0.000 2.735 32 Y HA 0.403 4.954 4.550 0.001 0.000 0.354 32 Y C 0.145 175.766 175.900 -0.464 0.000 1.288 32 Y CA -0.550 57.476 58.100 -0.123 0.000 1.836 32 Y CB 0.170 38.658 38.460 0.046 0.000 1.920 32 Y HN 0.070 nan 8.280 nan 0.000 0.438 33 L N 2.677 123.467 121.223 -0.721 0.000 2.505 33 L HA 0.479 4.820 4.340 0.001 0.000 0.266 33 L C -1.520 174.705 176.870 -1.074 0.000 0.954 33 L CA -0.473 53.782 54.840 -0.974 0.000 0.852 33 L CB 1.492 42.736 42.059 -1.357 0.000 1.282 33 L HN 0.468 nan 8.230 nan 0.000 0.403 34 H N 2.693 121.563 119.070 -0.333 0.000 2.731 34 H HA 0.525 5.081 4.556 0.001 0.000 0.368 34 H C -1.533 173.587 175.328 -0.346 0.000 1.168 34 H CA -0.282 55.640 56.048 -0.210 0.000 1.181 34 H CB 1.666 31.398 29.762 -0.050 0.000 1.743 34 H HN 0.535 nan 8.280 nan 0.000 0.547 35 W N 1.487 122.824 121.300 0.062 0.000 2.587 35 W HA 0.454 5.115 4.660 0.001 0.000 0.324 35 W C -1.122 175.354 176.519 -0.073 0.000 1.040 35 W CA -0.559 56.840 57.345 0.090 0.000 1.222 35 W CB 1.007 30.509 29.460 0.070 0.000 1.381 35 W HN 0.461 nan 8.180 nan 0.000 0.483 36 Y N 1.363 121.930 120.300 0.445 0.000 2.509 36 Y HA 0.344 4.895 4.550 0.001 0.000 0.341 36 Y C 0.116 176.168 175.900 0.254 0.000 1.038 36 Y CA -1.166 57.111 58.100 0.296 0.000 1.089 36 Y CB 2.070 40.695 38.460 0.275 0.000 1.241 36 Y HN 0.291 nan 8.280 nan 0.000 0.468 37 Q N 2.911 122.838 119.800 0.211 0.000 2.282 37 Q HA 0.288 4.629 4.340 0.001 0.000 0.260 37 Q C -1.708 174.333 176.000 0.068 0.000 0.964 37 Q CA -0.633 55.108 55.803 -0.103 0.000 0.880 37 Q CB 1.161 29.794 28.738 -0.175 0.000 1.286 37 Q HN 0.866 nan 8.270 nan 0.000 0.445 38 H N 3.365 122.344 119.070 -0.152 0.000 2.658 38 H HA 0.306 4.863 4.556 0.001 0.000 0.337 38 H C -1.247 173.997 175.328 -0.139 0.000 1.009 38 H CA -0.554 55.456 56.048 -0.063 0.000 1.231 38 H CB 1.296 31.094 29.762 0.060 0.000 1.508 38 H HN 0.703 nan 8.280 nan 0.000 0.517 39 E N 6.862 126.874 120.200 -0.312 0.000 2.113 39 E HA 0.204 4.554 4.350 0.001 0.000 0.273 39 E C -2.424 173.836 176.600 -0.567 0.000 0.924 39 E CA -2.193 53.984 56.400 -0.371 0.000 0.764 39 E CB 1.643 31.257 29.700 -0.144 0.000 1.104 39 E HN 0.471 nan 8.360 nan 0.000 0.406 40 P HA -0.084 nan 4.420 nan 0.000 0.261 40 P C 0.678 177.870 177.300 -0.180 0.000 1.183 40 P CA 0.831 63.683 63.100 -0.413 0.000 0.761 40 P CB 0.703 32.275 31.700 -0.213 0.000 0.785 41 G N 2.327 111.078 108.800 -0.081 0.000 2.179 41 G HA2 -0.180 3.781 3.960 0.001 0.000 0.220 41 G HA3 -0.180 3.781 3.960 0.001 0.000 0.220 41 G C -0.081 174.828 174.900 0.014 0.000 0.990 41 G CA -0.177 44.913 45.100 -0.017 0.000 0.646 41 G HN 0.587 nan 8.290 nan 0.000 0.517 42 K N 0.036 120.461 120.400 0.042 0.000 2.443 42 K HA 0.788 5.108 4.320 0.001 0.000 0.251 42 K C 0.292 176.986 176.600 0.155 0.000 0.972 42 K CA -0.391 55.941 56.287 0.076 0.000 0.833 42 K CB 2.207 34.742 32.500 0.058 0.000 1.317 42 K HN 0.592 nan 8.250 nan 0.000 0.441 43 A N 2.126 124.995 122.820 0.082 0.000 2.425 43 A HA 0.288 4.609 4.320 0.001 0.000 0.242 43 A C -2.212 175.410 177.584 0.063 0.000 1.077 43 A CA -0.832 51.220 52.037 0.026 0.000 0.781 43 A CB -0.692 18.309 19.000 0.000 0.000 1.020 43 A HN 0.385 nan 8.150 nan 0.000 0.494 44 P HA 0.111 nan 4.420 nan 0.000 0.265 44 P C -0.565 176.866 177.300 0.218 0.000 1.187 44 P CA 0.259 63.362 63.100 0.005 0.000 0.766 44 P CB 0.372 31.900 31.700 -0.287 0.000 0.820 45 K N 3.322 123.892 120.400 0.284 0.000 2.265 45 K HA 0.334 4.655 4.320 0.001 0.000 0.267 45 K C -0.729 175.967 176.600 0.161 0.000 0.994 45 K CA -0.939 55.471 56.287 0.204 0.000 0.860 45 K CB 0.483 33.044 32.500 0.102 0.000 1.099 45 K HN 0.252 nan 8.250 nan 0.000 0.448 46 L N 6.044 127.275 121.223 0.014 0.000 2.462 46 L HA 0.101 4.441 4.340 0.001 0.000 0.272 46 L C 0.080 176.849 176.870 -0.168 0.000 1.166 46 L CA 0.579 55.191 54.840 -0.379 0.000 0.880 46 L CB 0.456 42.350 42.059 -0.274 0.000 1.142 46 L HN 0.866 nan 8.230 nan 0.000 0.473 47 L N 5.246 126.367 121.223 -0.170 0.000 2.349 47 L HA 0.303 4.644 4.340 0.001 0.000 0.200 47 L C 0.001 176.895 176.870 0.039 0.000 1.064 47 L CA 0.049 54.839 54.840 -0.084 0.000 0.821 47 L CB 0.058 41.988 42.059 -0.216 0.000 1.027 47 L HN 0.430 nan 8.230 nan 0.000 0.476 48 I N 0.187 120.819 120.570 0.103 0.000 2.499 48 I HA 0.260 4.430 4.170 0.001 0.000 0.288 48 I C -1.114 175.146 176.117 0.238 0.000 1.048 48 I CA -0.621 60.782 61.300 0.171 0.000 1.062 48 I CB 1.749 39.924 38.000 0.292 0.000 1.238 48 I HN 0.020 nan 8.210 nan 0.000 0.426 49 Y N 2.916 123.311 120.300 0.157 0.000 2.509 49 Y HA 0.778 5.328 4.550 0.001 0.000 0.341 49 Y C 0.684 176.738 175.900 0.258 0.000 1.038 49 Y CA -1.413 56.862 58.100 0.292 0.000 1.089 49 Y CB 1.357 39.890 38.460 0.122 0.000 1.241 49 Y HN 0.774 nan 8.280 nan 0.000 0.468 50 A N 1.724 124.799 122.820 0.425 0.000 2.640 50 A HA 0.053 4.374 4.320 0.001 0.000 0.300 50 A C 1.539 179.122 177.584 -0.002 0.000 1.499 50 A CA 1.860 53.966 52.037 0.116 0.000 0.759 50 A CB -2.150 16.962 19.000 0.187 0.000 1.048 50 A HN 2.779 nan 8.150 nan 0.000 0.450 51 A N -2.735 120.087 122.820 0.004 0.000 3.261 51 A HA -0.174 4.147 4.320 0.001 0.000 0.240 51 A C 2.131 179.826 177.584 0.186 0.000 0.644 51 A CA 2.633 54.759 52.037 0.149 0.000 1.228 51 A CB -2.229 16.931 19.000 0.267 0.000 1.281 51 A HN 2.553 nan 8.150 nan 0.000 0.685 52 S N -1.663 114.064 115.700 0.044 0.000 2.820 52 S HA 0.262 4.733 4.470 0.001 0.000 0.265 52 S C -0.135 174.411 174.600 -0.090 0.000 1.043 52 S CA 0.275 58.482 58.200 0.013 0.000 1.245 52 S CB -0.114 63.093 63.200 0.011 0.000 1.187 52 S HN 0.586 nan 8.310 nan 0.000 0.673 53 N N 2.671 121.214 118.700 -0.263 0.000 2.406 53 N HA 0.312 5.052 4.740 0.001 0.000 0.251 53 N C -1.044 174.254 175.510 -0.354 0.000 1.069 53 N CA -0.308 52.453 53.050 -0.482 0.000 0.947 53 N CB 1.578 39.359 38.487 -1.177 0.000 1.111 53 N HN 0.312 nan 8.380 nan 0.000 0.497 54 L N 2.956 124.111 121.223 -0.113 0.000 2.418 54 L HA 0.046 4.386 4.340 0.001 0.000 0.274 54 L C 0.550 177.489 176.870 0.115 0.000 1.135 54 L CA 0.161 55.016 54.840 0.025 0.000 0.870 54 L CB 0.354 42.447 42.059 0.057 0.000 1.154 54 L HN 0.333 nan 8.230 nan 0.000 0.462 55 Q N 3.532 123.441 119.800 0.182 0.000 2.330 55 Q HA 0.156 4.496 4.340 0.001 0.000 0.279 55 Q C 0.217 176.307 176.000 0.150 0.000 1.024 55 Q CA 0.626 56.569 55.803 0.233 0.000 0.900 55 Q CB 0.866 29.702 28.738 0.163 0.000 1.221 55 Q HN 0.915 nan 8.270 nan 0.000 0.396 56 G N 0.915 109.797 108.800 0.137 0.000 2.178 56 G HA2 0.231 4.192 3.960 0.001 0.000 0.244 56 G HA3 0.231 4.192 3.960 0.001 0.000 0.244 56 G C 0.933 175.879 174.900 0.077 0.000 1.213 56 G CA 0.412 45.568 45.100 0.093 0.000 0.912 56 G HN 0.882 nan 8.290 nan 0.000 0.474 57 G N 0.541 109.386 108.800 0.075 0.000 2.195 57 G HA2 -0.206 3.754 3.960 0.001 0.000 0.246 57 G HA3 -0.206 3.754 3.960 0.001 0.000 0.246 57 G C 0.342 175.295 174.900 0.089 0.000 0.984 57 G CA 0.269 45.411 45.100 0.071 0.000 0.633 57 G HN 1.287 nan 8.290 nan 0.000 0.525 58 V N 1.518 121.495 119.914 0.105 0.000 2.509 58 V HA 0.630 4.751 4.120 0.001 0.000 0.284 58 V C 1.279 177.478 176.094 0.176 0.000 1.047 58 V CA 0.260 62.647 62.300 0.145 0.000 0.952 58 V CB 1.568 33.468 31.823 0.129 0.000 0.988 58 V HN 0.487 nan 8.190 nan 0.000 0.469 59 T N 2.642 117.333 114.554 0.228 0.000 2.934 59 T HA -0.023 4.328 4.350 0.001 0.000 0.306 59 T C 1.323 176.115 174.700 0.155 0.000 1.042 59 T CA 0.367 62.566 62.100 0.166 0.000 1.145 59 T CB 0.568 69.510 68.868 0.124 0.000 0.982 59 T HN 1.060 nan 8.240 nan 0.000 0.544 60 S N 4.511 120.252 115.700 0.069 0.000 2.603 60 S HA 0.019 4.489 4.470 0.001 0.000 0.229 60 S C 1.724 176.311 174.600 -0.022 0.000 0.972 60 S CA 0.020 58.246 58.200 0.044 0.000 0.935 60 S CB -0.238 62.976 63.200 0.023 0.000 0.769 60 S HN 0.815 nan 8.310 nan 0.000 0.536 61 R N -0.186 120.252 120.500 -0.104 0.000 2.189 61 R HA 0.133 4.473 4.340 0.001 0.000 0.223 61 R C -0.379 175.707 176.300 -0.357 0.000 1.092 61 R CA 0.613 56.559 56.100 -0.258 0.000 0.989 61 R CB -0.197 29.879 30.300 -0.375 0.000 0.876 61 R HN 0.460 nan 8.270 nan 0.000 0.457 62 F N 0.675 120.599 119.950 -0.043 0.000 2.394 62 F HA 0.171 4.699 4.527 0.001 0.000 0.340 62 F C 0.585 176.341 175.800 -0.074 0.000 1.105 62 F CA -0.468 57.487 58.000 -0.076 0.000 1.124 62 F CB 1.470 40.449 39.000 -0.034 0.000 1.145 62 F HN -0.124 nan 8.300 nan 0.000 0.505 63 S N 1.299 117.034 115.700 0.058 0.000 2.541 63 S HA 0.867 5.337 4.470 0.001 0.000 0.271 63 S C -0.699 173.873 174.600 -0.046 0.000 1.133 63 S CA -0.931 57.276 58.200 0.011 0.000 0.876 63 S CB 1.654 64.844 63.200 -0.016 0.000 1.105 63 S HN 0.909 nan 8.310 nan 0.000 0.470 64 G N 0.631 109.435 108.800 0.006 0.000 2.448 64 G HA2 0.728 4.688 3.960 0.001 0.000 0.324 64 G HA3 0.728 4.688 3.960 0.001 0.000 0.324 64 G C -0.598 174.362 174.900 0.100 0.000 1.203 64 G CA -0.584 44.551 45.100 0.059 0.000 0.954 64 G HN 1.476 nan 8.290 nan 0.000 0.480 65 S N -0.528 115.261 115.700 0.149 0.000 2.638 65 S HA 0.951 5.422 4.470 0.001 0.000 0.274 65 S C -0.020 174.664 174.600 0.140 0.000 1.157 65 S CA -0.108 58.156 58.200 0.106 0.000 0.826 65 S CB 1.662 64.879 63.200 0.030 0.000 1.139 65 S HN 2.602 nan 8.310 nan 0.000 0.474 66 G N 0.019 108.821 108.800 0.004 0.000 2.612 66 G HA2 0.435 4.396 3.960 0.001 0.000 0.686 66 G HA3 0.435 4.396 3.960 0.001 0.000 0.686 66 G C -0.499 174.207 174.900 -0.323 0.000 1.274 66 G CA -0.010 44.968 45.100 -0.202 0.000 0.849 66 G HN 2.367 nan 8.290 nan 0.000 0.595 67 S N -0.943 114.378 115.700 -0.632 0.000 2.611 67 S HA 0.982 5.453 4.470 0.001 0.000 0.268 67 S C 1.111 175.372 174.600 -0.565 0.000 1.156 67 S CA 0.707 58.618 58.200 -0.481 0.000 0.817 67 S CB 1.346 64.454 63.200 -0.154 0.000 1.122 67 S HN 3.120 nan 8.310 nan 0.000 0.466 68 G N 1.381 110.070 108.800 -0.185 0.000 4.163 68 G HA2 -0.327 3.634 3.960 0.001 0.000 0.300 68 G HA3 -0.327 3.634 3.960 0.001 0.000 0.300 68 G C 0.842 175.740 174.900 -0.004 0.000 1.488 68 G CA 1.413 46.465 45.100 -0.080 0.000 1.052 68 G HN 2.280 nan 8.290 nan 0.000 0.687 69 T N -2.687 111.792 114.554 -0.126 0.000 3.058 69 T HA 0.460 4.811 4.350 0.001 0.000 0.278 69 T C -0.109 174.594 174.700 0.005 0.000 0.974 69 T CA 1.186 63.315 62.100 0.050 0.000 0.893 69 T CB 0.977 69.862 68.868 0.027 0.000 1.138 69 T HN 0.675 nan 8.240 nan 0.000 0.529 70 D N 0.456 120.632 120.400 -0.374 0.000 2.505 70 D HA 0.532 5.172 4.640 0.001 0.000 0.250 70 D C -1.594 174.423 176.300 -0.472 0.000 1.164 70 D CA -0.705 53.162 54.000 -0.221 0.000 0.870 70 D CB 0.816 41.522 40.800 -0.156 0.000 1.160 70 D HN 0.161 nan 8.370 nan 0.000 0.549 71 F N 0.969 120.997 119.950 0.130 0.000 2.563 71 F HA 0.522 5.049 4.527 0.001 0.000 0.316 71 F C 0.526 176.525 175.800 0.333 0.000 1.076 71 F CA -0.634 57.503 58.000 0.228 0.000 0.921 71 F CB 2.596 41.749 39.000 0.255 0.000 1.209 71 F HN -0.046 nan 8.300 nan 0.000 0.462 72 T N 3.324 118.137 114.554 0.431 0.000 2.861 72 T HA 0.566 4.916 4.350 0.001 0.000 0.287 72 T C -1.580 173.042 174.700 -0.130 0.000 1.003 72 T CA -0.492 61.706 62.100 0.162 0.000 0.977 72 T CB 1.743 70.635 68.868 0.041 0.000 0.996 72 T HN 0.445 nan 8.240 nan 0.000 0.448 73 L N 3.155 123.987 121.223 -0.652 0.000 2.296 73 L HA 0.705 5.045 4.340 0.001 0.000 0.286 73 L C -0.473 176.114 176.870 -0.471 0.000 1.023 73 L CA 0.169 54.447 54.840 -0.938 0.000 0.812 73 L CB 1.444 42.437 42.059 -1.778 0.000 1.223 73 L HN 0.606 nan 8.230 nan 0.000 0.421 74 T N 6.398 120.776 114.554 -0.294 0.000 2.807 74 T HA 0.591 4.941 4.350 0.001 0.000 0.279 74 T C -0.177 174.408 174.700 -0.192 0.000 0.993 74 T CA -0.165 61.813 62.100 -0.204 0.000 0.970 74 T CB 0.951 69.734 68.868 -0.141 0.000 0.950 74 T HN 0.436 nan 8.240 nan 0.000 0.441 75 I N 2.887 123.319 120.570 -0.231 0.000 2.330 75 I HA 0.190 4.361 4.170 0.001 0.000 0.289 75 I C 1.627 177.591 176.117 -0.255 0.000 1.001 75 I CA -0.531 60.571 61.300 -0.329 0.000 1.193 75 I CB 1.764 39.538 38.000 -0.377 0.000 1.345 75 I HN 0.773 nan 8.210 nan 0.000 0.461 76 S N 3.209 118.758 115.700 -0.251 0.000 2.368 76 S HA -0.029 4.442 4.470 0.001 0.000 0.224 76 S C 0.818 175.332 174.600 -0.142 0.000 1.029 76 S CA 0.746 58.847 58.200 -0.165 0.000 0.988 76 S CB -0.071 63.047 63.200 -0.137 0.000 0.838 76 S HN 0.656 nan 8.310 nan 0.000 0.462 77 T N 2.446 116.901 114.554 -0.165 0.000 3.066 77 T HA 0.474 4.825 4.350 0.001 0.000 0.318 77 T C -1.035 173.584 174.700 -0.135 0.000 0.979 77 T CA -0.614 61.413 62.100 -0.122 0.000 1.025 77 T CB 1.528 70.338 68.868 -0.096 0.000 1.002 77 T HN 0.288 nan 8.240 nan 0.000 0.453 78 L N 3.957 125.115 121.223 -0.108 0.000 2.453 78 L HA 0.342 4.683 4.340 0.001 0.000 0.272 78 L C -0.019 176.824 176.870 -0.046 0.000 1.182 78 L CA 0.829 55.618 54.840 -0.086 0.000 0.858 78 L CB 0.344 42.375 42.059 -0.047 0.000 1.120 78 L HN 0.511 nan 8.230 nan 0.000 0.474 79 Q N 5.392 125.178 119.800 -0.022 0.000 2.399 79 Q HA 0.402 4.742 4.340 0.001 0.000 0.276 79 Q C -1.948 174.088 176.000 0.061 0.000 1.098 79 Q CA -1.861 53.949 55.803 0.011 0.000 0.827 79 Q CB 1.360 30.101 28.738 0.005 0.000 1.386 79 Q HN 0.373 nan 8.270 nan 0.000 0.443 80 P HA -0.200 nan 4.420 nan 0.000 0.216 80 P C 0.865 178.246 177.300 0.136 0.000 1.150 80 P CA 1.426 64.573 63.100 0.077 0.000 0.837 80 P CB 0.281 32.003 31.700 0.037 0.000 0.786 81 E N -0.637 119.641 120.200 0.130 0.000 2.516 81 E HA -0.141 4.210 4.350 0.001 0.000 0.199 81 E C 0.376 177.115 176.600 0.231 0.000 1.069 81 E CA 0.862 57.361 56.400 0.164 0.000 0.876 81 E CB -0.809 28.970 29.700 0.131 0.000 0.843 81 E HN 0.274 nan 8.360 nan 0.000 0.530 82 D N 0.708 121.261 120.400 0.255 0.000 2.355 82 D HA -0.009 4.631 4.640 0.001 0.000 0.218 82 D C 0.108 176.634 176.300 0.377 0.000 1.004 82 D CA -0.077 54.145 54.000 0.370 0.000 0.880 82 D CB -0.491 40.486 40.800 0.295 0.000 0.911 82 D HN 0.217 nan 8.370 nan 0.000 0.528 83 F N 1.794 121.840 119.950 0.160 0.000 2.506 83 F HA 0.217 4.744 4.527 0.001 0.000 0.387 83 F C 0.271 176.111 175.800 0.067 0.000 1.053 83 F CA -0.065 58.001 58.000 0.111 0.000 1.083 83 F CB 0.022 39.058 39.000 0.059 0.000 1.010 83 F HN -0.048 nan 8.300 nan 0.000 0.551 84 A N 3.716 126.248 122.820 -0.480 0.000 2.452 84 A HA 0.555 4.875 4.320 0.001 0.000 0.294 84 A C -0.985 176.321 177.584 -0.463 0.000 1.010 84 A CA -0.851 50.870 52.037 -0.528 0.000 0.613 84 A CB 0.759 19.475 19.000 -0.474 0.000 1.363 84 A HN 0.449 nan 8.150 nan 0.000 0.463 85 T N 1.066 115.345 114.554 -0.458 0.000 2.797 85 T HA 0.645 4.995 4.350 0.001 0.000 0.279 85 T C -1.328 173.088 174.700 -0.474 0.000 0.991 85 T CA 0.180 62.077 62.100 -0.339 0.000 0.979 85 T CB 0.403 69.145 68.868 -0.211 0.000 0.943 85 T HN 0.370 nan 8.240 nan 0.000 0.444 86 Y N 1.647 121.834 120.300 -0.189 0.000 2.420 86 Y HA 0.606 5.156 4.550 0.001 0.000 0.334 86 Y C -0.473 175.340 175.900 -0.146 0.000 1.094 86 Y CA -0.875 57.223 58.100 -0.003 0.000 1.126 86 Y CB 1.225 39.732 38.460 0.078 0.000 1.217 86 Y HN 0.581 nan 8.280 nan 0.000 0.462 87 Y N 0.712 121.301 120.300 0.481 0.000 2.492 87 Y HA 0.483 5.033 4.550 0.001 0.000 0.346 87 Y C -0.188 175.977 175.900 0.442 0.000 0.997 87 Y CA -1.511 56.840 58.100 0.418 0.000 1.025 87 Y CB 1.417 40.054 38.460 0.295 0.000 1.263 87 Y HN 0.786 nan 8.280 nan 0.000 0.454 88 c N 2.229 120.970 118.600 0.235 0.000 2.398 88 c HA 0.873 5.444 4.570 0.001 0.000 0.364 88 c C -0.594 173.474 174.090 -0.036 0.000 1.219 88 c CA -0.897 55.195 56.329 -0.395 0.000 2.312 88 c CB 0.554 42.404 42.510 -1.100 0.000 2.428 88 c HN 0.800 nan 8.230 nan 0.000 0.564 89 L N 2.880 123.995 121.223 -0.181 0.000 2.439 89 L HA 0.512 4.852 4.340 0.001 0.000 0.270 89 L C -0.407 176.303 176.870 -0.267 0.000 0.972 89 L CA -0.133 54.560 54.840 -0.245 0.000 0.836 89 L CB 1.735 43.697 42.059 -0.163 0.000 1.255 89 L HN 0.981 nan 8.230 nan 0.000 0.404 90 Q N 1.899 121.537 119.800 -0.270 0.000 2.259 90 Q HA 0.580 4.920 4.340 0.001 0.000 0.249 90 Q C 0.050 176.009 176.000 -0.068 0.000 0.914 90 Q CA 0.311 55.993 55.803 -0.202 0.000 0.904 90 Q CB 1.203 29.849 28.738 -0.152 0.000 1.213 90 Q HN 0.655 nan 8.270 nan 0.000 0.428 91 T N -2.215 112.362 114.554 0.039 0.000 3.339 91 T HA 0.126 4.476 4.350 0.001 0.000 0.292 91 T C 0.617 175.320 174.700 0.005 0.000 1.012 91 T CA 0.007 62.170 62.100 0.105 0.000 0.937 91 T CB -0.361 68.666 68.868 0.266 0.000 1.164 91 T HN 0.820 nan 8.240 nan 0.000 0.509 92 H N 1.994 121.023 119.070 -0.069 0.000 2.389 92 H HA 0.490 5.047 4.556 0.000 0.000 0.299 92 H C 0.655 175.854 175.328 -0.215 0.000 1.081 92 H CA 1.573 57.506 56.048 -0.192 0.000 1.345 92 H CB 0.052 29.811 29.762 -0.004 0.000 1.393 92 H HN 0.665 nan 8.280 nan 0.000 0.520 93 A N -0.932 121.852 122.820 -0.059 0.000 2.594 93 A HA 0.392 4.712 4.320 0.001 0.000 0.295 93 A C -1.577 176.069 177.584 0.104 0.000 1.071 93 A CA -0.744 51.238 52.037 -0.091 0.000 0.685 93 A CB 0.464 19.455 19.000 -0.016 0.000 1.285 93 A HN 0.343 nan 8.150 nan 0.000 0.405 94 Y N 1.719 121.965 120.300 -0.090 0.000 2.304 94 Y HA 0.382 4.932 4.550 0.000 0.000 0.327 94 Y C -1.302 174.568 175.900 -0.049 0.000 1.209 94 Y CA -1.810 56.246 58.100 -0.073 0.000 1.299 94 Y CB 0.698 39.114 38.460 -0.072 0.000 1.249 94 Y HN 0.523 nan 8.280 nan 0.000 0.519 95 P HA 0.117 nan 4.420 nan 0.000 0.271 95 P C -0.620 176.677 177.300 -0.004 0.000 1.216 95 P CA -0.163 62.944 63.100 0.012 0.000 0.776 95 P CB 0.935 32.620 31.700 -0.026 0.000 0.881 96 L N 2.206 123.376 121.223 -0.090 0.000 2.483 96 L HA 0.221 4.562 4.340 0.001 0.000 0.275 96 L C 0.911 177.670 176.870 -0.184 0.000 1.220 96 L CA 0.492 55.250 54.840 -0.136 0.000 0.833 96 L CB -0.111 41.801 42.059 -0.244 0.000 1.102 96 L HN 0.568 nan 8.230 nan 0.000 0.490 97 T N -1.051 113.363 114.554 -0.233 0.000 2.971 97 T HA 0.524 4.874 4.350 0.001 0.000 0.304 97 T C -0.661 173.884 174.700 -0.259 0.000 1.038 97 T CA -0.714 61.285 62.100 -0.169 0.000 1.007 97 T CB 0.923 69.758 68.868 -0.055 0.000 1.055 97 T HN 0.124 nan 8.240 nan 0.000 0.451 98 F N 1.530 121.445 119.950 -0.058 0.000 2.375 98 F HA 0.607 5.135 4.527 0.000 0.000 0.333 98 F C 1.598 177.419 175.800 0.034 0.000 1.104 98 F CA -0.130 57.854 58.000 -0.028 0.000 1.149 98 F CB 0.893 39.847 39.000 -0.076 0.000 1.190 98 F HN 0.964 nan 8.300 nan 0.000 0.533 99 G N 0.616 109.584 108.800 0.280 0.000 2.684 99 G HA2 0.315 4.275 3.960 0.001 0.000 0.255 99 G HA3 0.315 4.275 3.960 0.001 0.000 0.255 99 G C 1.028 176.117 174.900 0.315 0.000 1.219 99 G CA -0.257 44.981 45.100 0.231 0.000 0.901 99 G HN 0.943 nan 8.290 nan 0.000 0.548 100 G N -1.303 107.621 108.800 0.207 0.000 2.744 100 G HA2 0.480 4.441 3.960 0.001 0.000 0.211 100 G HA3 0.480 4.441 3.960 0.001 0.000 0.211 100 G C 0.985 175.971 174.900 0.143 0.000 1.143 100 G CA 0.935 46.144 45.100 0.181 0.000 0.788 100 G HN 1.974 nan 8.290 nan 0.000 0.534 101 G N -1.783 107.042 108.800 0.041 0.000 2.663 101 G HA2 0.138 4.098 3.960 0.001 0.000 0.686 101 G HA3 0.138 4.098 3.960 0.001 0.000 0.686 101 G C -0.587 174.212 174.900 -0.168 0.000 1.246 101 G CA -0.391 44.464 45.100 -0.408 0.000 0.795 101 G HN 0.626 nan 8.290 nan 0.000 0.627 102 T N 2.153 116.601 114.554 -0.175 0.000 2.864 102 T HA 0.489 4.840 4.350 0.001 0.000 0.299 102 T C 0.141 174.829 174.700 -0.020 0.000 1.011 102 T CA -0.680 61.408 62.100 -0.020 0.000 0.975 102 T CB 1.216 70.128 68.868 0.074 0.000 0.962 102 T HN 0.603 nan 8.240 nan 0.000 0.448 103 K N 2.606 122.988 120.400 -0.030 0.000 2.310 103 K HA 0.423 4.744 4.320 0.001 0.000 0.290 103 K C -0.503 176.112 176.600 0.025 0.000 1.077 103 K CA -0.483 55.780 56.287 -0.040 0.000 0.922 103 K CB 0.945 33.425 32.500 -0.034 0.000 1.057 103 K HN 0.303 nan 8.250 nan 0.000 0.479 104 V N 3.692 123.641 119.914 0.057 0.000 2.348 104 V HA 0.039 4.160 4.120 0.001 0.000 0.270 104 V C -0.125 176.066 176.094 0.163 0.000 1.037 104 V CA -0.625 61.750 62.300 0.125 0.000 0.872 104 V CB 1.024 32.980 31.823 0.222 0.000 1.002 104 V HN 0.691 nan 8.190 nan 0.000 0.464 105 D N 4.738 125.253 120.400 0.191 0.000 2.175 105 D HA 0.450 5.091 4.640 0.001 0.000 0.248 105 D C -0.465 175.967 176.300 0.220 0.000 1.047 105 D CA -0.305 53.868 54.000 0.288 0.000 0.883 105 D CB 1.202 42.112 40.800 0.184 0.000 1.180 105 D HN 0.418 nan 8.370 nan 0.000 0.438 106 I N 3.404 124.101 120.570 0.211 0.000 2.339 106 I HA 0.259 4.429 4.170 0.001 0.000 0.290 106 I C 0.401 176.536 176.117 0.031 0.000 0.994 106 I CA -0.787 60.574 61.300 0.103 0.000 1.191 106 I CB 1.302 39.362 38.000 0.100 0.000 1.343 106 I HN 0.217 nan 8.210 nan 0.000 0.458 107 K N 5.274 125.690 120.400 0.027 0.000 2.156 107 K HA 0.450 4.771 4.320 0.001 0.000 0.254 107 K C -0.246 176.353 176.600 -0.001 0.000 0.950 107 K CA -0.995 55.297 56.287 0.009 0.000 0.849 107 K CB 1.362 33.871 32.500 0.015 0.000 1.100 107 K HN 0.380 nan 8.250 nan 0.000 0.434 108 R N 1.467 121.961 120.500 -0.009 0.000 2.489 108 R HA 0.041 4.382 4.340 0.001 0.000 0.287 108 R C 0.609 176.905 176.300 -0.006 0.000 1.053 108 R CA 0.184 56.278 56.100 -0.010 0.000 1.036 108 R CB 0.872 31.164 30.300 -0.015 0.000 0.966 108 R HN 0.864 nan 8.270 nan 0.000 0.432 109 A N 3.817 126.633 122.820 -0.006 0.000 1.854 109 A HA 0.035 4.356 4.320 0.001 0.000 0.214 109 A C 1.111 178.691 177.584 -0.007 0.000 1.192 109 A CA 1.335 53.368 52.037 -0.006 0.000 0.611 109 A CB -0.319 18.676 19.000 -0.007 0.000 0.832 109 A HN 0.778 nan 8.150 nan 0.000 0.442 110 A N 0.000 122.815 122.820 -0.008 0.000 2.254 110 A HA 0.000 4.320 4.320 0.001 0.000 0.244 110 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 110 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486