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 1kj1_1_A DATA FIRST_RESID 1 DATA SEQUENCE RNLLTNGEGL YAGQSLDVEP YHFIMQEDcN LVLYDHSTSV WASNTGILGK DATA SEQUENCE KGcKAVLQSD GNFVVYDAEG RSLWASHSVR GNGNYVLVLQ EDGNVVIYGS DATA SEQUENCE DIWSTGTYK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.322 176.300 0.037 0.000 0.893 1 R CA 0.000 56.116 56.100 0.026 0.000 0.921 1 R CB 0.000 30.323 30.300 0.038 0.000 0.687 2 N N 3.276 121.998 118.700 0.038 0.000 2.143 2 N HA 0.101 4.841 4.740 -0.000 0.000 0.222 2 N C 0.211 175.742 175.510 0.034 0.000 1.264 2 N CA -0.006 53.068 53.050 0.040 0.000 0.897 2 N CB 0.854 39.360 38.487 0.030 0.000 1.092 2 N HN 0.459 nan 8.380 nan 0.000 0.516 3 L N -2.564 118.683 121.223 0.041 0.000 2.479 3 L HA 0.689 5.029 4.340 -0.000 0.000 0.255 3 L C -1.909 174.994 176.870 0.054 0.000 1.026 3 L CA -1.022 53.840 54.840 0.036 0.000 0.842 3 L CB 1.956 44.035 42.059 0.032 0.000 1.444 3 L HN -0.246 nan 8.230 nan 0.000 0.409 4 L N 1.403 122.655 121.223 0.049 0.000 2.410 4 L HA 0.644 4.984 4.340 -0.000 0.000 0.270 4 L C 0.107 177.023 176.870 0.076 0.000 0.983 4 L CA -0.354 54.532 54.840 0.077 0.000 0.822 4 L CB 2.355 44.474 42.059 0.101 0.000 1.285 4 L HN 0.921 nan 8.230 nan 0.000 0.409 5 T N -1.697 112.910 114.554 0.088 0.000 2.937 5 T HA 0.333 4.683 4.350 -0.000 0.000 0.283 5 T C 0.147 174.915 174.700 0.112 0.000 1.012 5 T CA -0.897 61.259 62.100 0.093 0.000 0.997 5 T CB 0.907 69.816 68.868 0.068 0.000 1.136 5 T HN 0.544 nan 8.240 nan 0.000 0.551 6 N N 0.510 119.283 118.700 0.121 0.000 2.132 6 N HA 0.211 4.950 4.740 -0.000 0.000 0.280 6 N C 1.357 176.930 175.510 0.105 0.000 1.318 6 N CA 1.019 54.146 53.050 0.127 0.000 0.822 6 N CB -0.095 38.462 38.487 0.117 0.000 1.058 6 N HN 1.091 nan 8.380 nan 0.000 0.489 7 G N 1.545 110.416 108.800 0.118 0.000 2.205 7 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.261 7 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.261 7 G C -0.065 174.913 174.900 0.130 0.000 0.980 7 G CA 0.018 45.183 45.100 0.108 0.000 0.632 7 G HN 0.626 nan 8.290 nan 0.000 0.533 8 E N 0.144 120.431 120.200 0.146 0.000 2.283 8 E HA 0.588 4.938 4.350 -0.000 0.000 0.271 8 E C 0.577 177.311 176.600 0.222 0.000 1.031 8 E CA 0.026 56.528 56.400 0.169 0.000 0.868 8 E CB 1.575 31.360 29.700 0.141 0.000 1.094 8 E HN 0.607 nan 8.360 nan 0.000 0.401 9 G N 0.702 109.659 108.800 0.262 0.000 2.645 9 G HA2 0.496 4.456 3.960 -0.000 0.000 0.292 9 G HA3 0.496 4.456 3.960 -0.000 0.000 0.292 9 G C -1.589 173.515 174.900 0.340 0.000 1.415 9 G CA -0.870 44.409 45.100 0.298 0.000 0.785 9 G HN 0.301 nan 8.290 nan 0.000 0.483 10 L N 0.728 122.137 121.223 0.311 0.000 2.313 10 L HA 0.496 4.835 4.340 -0.000 0.000 0.283 10 L C -0.823 176.244 176.870 0.329 0.000 1.013 10 L CA -0.908 54.114 54.840 0.304 0.000 0.816 10 L CB 1.343 43.527 42.059 0.209 0.000 1.236 10 L HN 0.411 nan 8.230 nan 0.000 0.419 11 Y N 1.195 121.531 120.300 0.060 0.000 2.374 11 Y HA 0.484 5.034 4.550 -0.000 0.000 0.322 11 Y C 0.824 176.744 175.900 0.033 0.000 1.275 11 Y CA -1.252 56.875 58.100 0.044 0.000 1.307 11 Y CB 0.940 39.424 38.460 0.040 0.000 1.282 11 Y HN 0.618 nan 8.280 nan 0.000 0.509 12 A N 0.766 123.694 122.820 0.182 0.000 2.580 12 A HA 0.360 4.680 4.320 -0.000 0.000 0.244 12 A C 1.394 179.042 177.584 0.106 0.000 1.045 12 A CA 1.143 53.242 52.037 0.103 0.000 0.761 12 A CB -1.271 17.772 19.000 0.071 0.000 0.962 12 A HN 1.544 nan 8.150 nan 0.000 0.512 13 G N 1.273 110.125 108.800 0.087 0.000 2.241 13 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 13 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 13 G C 0.372 175.332 174.900 0.101 0.000 0.998 13 G CA 0.627 45.778 45.100 0.085 0.000 0.621 13 G HN 1.008 nan 8.290 nan 0.000 0.519 14 Q N 0.813 120.680 119.800 0.112 0.000 2.260 14 Q HA 0.645 4.985 4.340 -0.000 0.000 0.242 14 Q C 0.365 176.443 176.000 0.130 0.000 0.932 14 Q CA 0.512 56.379 55.803 0.106 0.000 0.891 14 Q CB 1.274 30.082 28.738 0.116 0.000 1.222 14 Q HN 0.843 nan 8.270 nan 0.000 0.453 15 S N 1.343 117.104 115.700 0.101 0.000 2.625 15 S HA 0.609 5.079 4.470 -0.000 0.000 0.271 15 S C -1.338 173.304 174.600 0.070 0.000 1.161 15 S CA -1.000 57.269 58.200 0.115 0.000 0.820 15 S CB 0.657 63.915 63.200 0.097 0.000 1.137 15 S HN 0.498 nan 8.310 nan 0.000 0.470 16 L N 1.108 122.421 121.223 0.149 0.000 2.325 16 L HA 0.665 5.005 4.340 -0.000 0.000 0.278 16 L C -1.221 175.691 176.870 0.069 0.000 1.023 16 L CA -0.589 54.327 54.840 0.127 0.000 0.811 16 L CB 1.481 43.666 42.059 0.210 0.000 1.249 16 L HN 0.753 nan 8.230 nan 0.000 0.431 17 D N 1.790 122.199 120.400 0.015 0.000 2.896 17 D HA 0.531 5.171 4.640 -0.000 0.000 0.241 17 D C -1.111 175.207 176.300 0.029 0.000 1.188 17 D CA -0.227 53.770 54.000 -0.004 0.000 0.879 17 D CB 2.896 43.638 40.800 -0.097 0.000 1.553 17 D HN 0.262 nan 8.370 nan 0.000 0.515 18 V N 0.234 120.184 119.914 0.060 0.000 2.610 18 V HA 0.624 4.744 4.120 -0.000 0.000 0.298 18 V C -0.095 175.974 176.094 -0.043 0.000 1.067 18 V CA -0.620 61.705 62.300 0.042 0.000 0.894 18 V CB 1.438 33.322 31.823 0.102 0.000 1.015 18 V HN 0.566 nan 8.190 nan 0.000 0.432 19 E N 4.424 124.557 120.200 -0.110 0.000 3.303 19 E HA -0.195 4.155 4.350 -0.000 0.000 0.309 19 E C -1.818 174.594 176.600 -0.313 0.000 1.470 19 E CA 1.663 57.920 56.400 -0.239 0.000 1.869 19 E CB -1.850 27.628 29.700 -0.371 0.000 1.914 19 E HN 0.775 nan 8.360 nan 0.000 0.498 20 P HA 0.086 nan 4.420 nan 0.000 0.257 20 P C -0.239 176.893 177.300 -0.280 0.000 1.281 20 P CA 0.394 63.206 63.100 -0.481 0.000 0.826 20 P CB -0.046 31.147 31.700 -0.846 0.000 1.237 21 Y N 0.812 121.106 120.300 -0.011 0.000 2.319 21 Y HA 0.373 4.922 4.550 -0.000 0.000 0.328 21 Y C 0.747 176.760 175.900 0.188 0.000 1.133 21 Y CA -1.050 57.097 58.100 0.079 0.000 1.265 21 Y CB 0.212 38.699 38.460 0.044 0.000 1.218 21 Y HN 0.067 nan 8.280 nan 0.000 0.508 22 H N 3.279 122.548 119.070 0.332 0.000 3.018 22 H HA 0.360 4.916 4.556 -0.000 0.000 0.334 22 H C -2.015 173.553 175.328 0.400 0.000 0.983 22 H CA -0.833 55.399 56.048 0.307 0.000 1.363 22 H CB 0.766 30.681 29.762 0.255 0.000 1.668 22 H HN 0.556 nan 8.280 nan 0.000 0.513 23 F N 7.508 127.735 119.950 0.462 0.000 2.375 23 F HA 0.448 4.975 4.527 -0.000 0.000 0.361 23 F C -1.353 174.682 175.800 0.391 0.000 1.117 23 F CA -0.883 57.306 58.000 0.314 0.000 1.037 23 F CB 0.441 39.535 39.000 0.156 0.000 1.192 23 F HN 0.502 nan 8.300 nan 0.000 0.452 24 I N 6.947 127.556 120.570 0.065 0.000 2.730 24 I HA 0.447 4.616 4.170 -0.000 0.000 0.298 24 I C -1.420 174.625 176.117 -0.120 0.000 1.089 24 I CA -1.249 60.097 61.300 0.077 0.000 1.041 24 I CB 1.981 40.149 38.000 0.280 0.000 1.235 24 I HN 0.608 nan 8.210 nan 0.000 0.423 25 M N 6.872 126.442 119.600 -0.049 0.000 2.111 25 M HA 0.356 4.836 4.480 -0.000 0.000 0.351 25 M C -0.776 175.519 176.300 -0.009 0.000 1.214 25 M CA 0.173 55.432 55.300 -0.068 0.000 1.120 25 M CB 0.479 33.069 32.600 -0.017 0.000 1.443 25 M HN 0.498 nan 8.290 nan 0.000 0.429 26 Q N 2.117 121.899 119.800 -0.029 0.000 2.318 26 Q HA 0.148 4.488 4.340 -0.000 0.000 0.222 26 Q C 0.358 176.357 176.000 -0.003 0.000 1.003 26 Q CA -0.398 55.405 55.803 -0.000 0.000 0.936 26 Q CB 0.593 29.330 28.738 -0.002 0.000 1.204 26 Q HN 0.607 nan 8.270 nan 0.000 0.524 27 E N 0.701 120.906 120.200 0.008 0.000 2.516 27 E HA -0.140 4.210 4.350 -0.000 0.000 0.199 27 E C 0.279 176.876 176.600 -0.005 0.000 1.069 27 E CA 0.769 57.174 56.400 0.008 0.000 0.876 27 E CB -0.089 29.619 29.700 0.014 0.000 0.843 27 E HN 0.524 nan 8.360 nan 0.000 0.530 28 D N -0.970 119.420 120.400 -0.016 0.000 2.363 28 D HA 0.035 4.675 4.640 -0.000 0.000 0.214 28 D C 0.444 176.719 176.300 -0.042 0.000 1.093 28 D CA -0.515 53.470 54.000 -0.026 0.000 0.837 28 D CB -0.252 40.532 40.800 -0.027 0.000 0.948 28 D HN 0.122 nan 8.370 nan 0.000 0.507 29 c N 0.014 118.586 118.600 -0.047 0.000 4.465 29 c HA -0.209 4.361 4.570 -0.000 0.000 0.274 29 c C 0.014 174.036 174.090 -0.113 0.000 1.337 29 c CA 0.260 56.549 56.329 -0.067 0.000 1.822 29 c CB -2.832 39.648 42.510 -0.051 0.000 1.357 29 c HN 0.578 nan 8.230 nan 0.000 0.753 30 N N 0.708 119.334 118.700 -0.124 0.000 2.456 30 N HA 0.582 5.321 4.740 -0.000 0.000 0.288 30 N C -0.665 174.713 175.510 -0.220 0.000 1.059 30 N CA -0.222 52.715 53.050 -0.188 0.000 0.946 30 N CB 0.780 39.169 38.487 -0.164 0.000 1.150 30 N HN 0.628 nan 8.380 nan 0.000 0.479 31 L N 3.949 124.981 121.223 -0.318 0.000 2.257 31 L HA 0.493 4.833 4.340 -0.000 0.000 0.290 31 L C -1.086 175.628 176.870 -0.260 0.000 1.044 31 L CA -0.622 54.021 54.840 -0.329 0.000 0.810 31 L CB 0.755 42.587 42.059 -0.379 0.000 1.193 31 L HN 0.270 nan 8.230 nan 0.000 0.425 32 V N 5.180 124.952 119.914 -0.236 0.000 2.789 32 V HA 0.411 4.531 4.120 -0.000 0.000 0.311 32 V C -0.584 175.486 176.094 -0.039 0.000 1.073 32 V CA -0.809 61.375 62.300 -0.193 0.000 0.921 32 V CB 2.360 33.916 31.823 -0.445 0.000 1.009 32 V HN 0.541 nan 8.190 nan 0.000 0.426 33 L N 4.426 125.726 121.223 0.129 0.000 2.305 33 L HA 0.687 5.027 4.340 -0.000 0.000 0.284 33 L C -1.421 175.446 176.870 -0.005 0.000 1.013 33 L CA 0.017 55.026 54.840 0.281 0.000 0.819 33 L CB 0.947 43.222 42.059 0.361 0.000 1.227 33 L HN 0.570 nan 8.230 nan 0.000 0.417 34 Y N 2.669 123.090 120.300 0.202 0.000 2.429 34 Y HA 0.465 5.015 4.550 -0.000 0.000 0.342 34 Y C -0.351 175.680 175.900 0.219 0.000 1.004 34 Y CA -0.718 57.473 58.100 0.151 0.000 1.075 34 Y CB 1.750 40.243 38.460 0.054 0.000 1.214 34 Y HN 0.535 nan 8.280 nan 0.000 0.455 35 D N 3.281 123.910 120.400 0.383 0.000 2.441 35 D HA 0.241 4.880 4.640 -0.000 0.000 0.231 35 D C 0.277 176.750 176.300 0.287 0.000 1.073 35 D CA 0.315 54.517 54.000 0.336 0.000 0.850 35 D CB 0.027 41.024 40.800 0.329 0.000 1.062 35 D HN 0.707 nan 8.370 nan 0.000 0.524 36 H N 1.858 121.043 119.070 0.192 0.000 1.452 36 H HA -0.254 4.301 4.556 -0.000 0.000 0.090 36 H C 1.027 176.396 175.328 0.068 0.000 0.626 36 H CA 1.629 57.738 56.048 0.101 0.000 1.901 36 H CB -1.577 28.229 29.762 0.074 0.000 2.257 36 H HN 0.503 nan 8.280 nan 0.000 0.961 37 S N 0.584 116.405 115.700 0.202 0.000 2.539 37 S HA 0.224 4.694 4.470 -0.000 0.000 0.221 37 S C 0.359 175.056 174.600 0.162 0.000 0.987 37 S CA 0.424 58.638 58.200 0.023 0.000 0.929 37 S CB 0.548 63.740 63.200 -0.012 0.000 0.832 37 S HN 0.443 nan 8.310 nan 0.000 0.492 38 T N 4.079 118.802 114.554 0.282 0.000 2.743 38 T HA 0.424 4.774 4.350 -0.000 0.000 0.293 38 T C 0.152 175.077 174.700 0.374 0.000 0.945 38 T CA -0.405 61.866 62.100 0.286 0.000 1.030 38 T CB 1.020 70.010 68.868 0.204 0.000 0.912 38 T HN 0.499 nan 8.240 nan 0.000 0.483 39 S N 2.533 118.407 115.700 0.290 0.000 2.549 39 S HA 0.228 4.698 4.470 -0.000 0.000 0.283 39 S C 0.974 175.568 174.600 -0.010 0.000 1.320 39 S CA -0.863 57.301 58.200 -0.059 0.000 1.058 39 S CB 1.018 64.134 63.200 -0.139 0.000 0.882 39 S HN 0.447 nan 8.310 nan 0.000 0.498 40 V N 1.179 121.075 119.914 -0.030 0.000 3.219 40 V HA 0.370 4.490 4.120 -0.000 0.000 0.240 40 V C -0.120 176.047 176.094 0.122 0.000 1.222 40 V CA 0.191 62.528 62.300 0.062 0.000 1.181 40 V CB 0.082 31.959 31.823 0.090 0.000 0.941 40 V HN 0.957 nan 8.190 nan 0.000 0.471 41 W N -0.541 120.692 121.300 -0.111 0.000 3.107 41 W HA 0.721 5.381 4.660 -0.000 0.000 0.331 41 W C -1.203 175.236 176.519 -0.134 0.000 1.204 41 W CA -0.118 57.176 57.345 -0.084 0.000 1.184 41 W CB 1.706 31.144 29.460 -0.037 0.000 1.421 41 W HN 0.041 nan 8.180 nan 0.000 0.544 42 A N 1.493 123.617 122.820 -1.161 0.000 2.605 42 A HA 0.456 4.775 4.320 -0.000 0.000 0.294 42 A C 0.054 176.666 177.584 -1.620 0.000 1.062 42 A CA -0.025 51.334 52.037 -1.130 0.000 0.682 42 A CB 0.978 19.634 19.000 -0.573 0.000 1.278 42 A HN 1.053 nan 8.150 nan 0.000 0.410 43 S N 0.368 115.311 115.700 -1.261 0.000 2.561 43 S HA 0.025 4.494 4.470 -0.000 0.000 0.225 43 S C 0.492 174.744 174.600 -0.580 0.000 0.977 43 S CA 0.762 58.286 58.200 -1.126 0.000 0.926 43 S CB -0.882 61.471 63.200 -1.412 0.000 0.769 43 S HN 1.020 nan 8.310 nan 0.000 0.533 44 N N 0.419 118.834 118.700 -0.476 0.000 2.727 44 N HA -0.153 4.586 4.740 -0.000 0.000 0.249 44 N C 0.085 175.486 175.510 -0.183 0.000 1.048 44 N CA 0.848 53.734 53.050 -0.274 0.000 0.714 44 N CB -1.568 36.791 38.487 -0.214 0.000 0.959 44 N HN 0.486 nan 8.380 nan 0.000 0.544 45 T N -1.399 113.033 114.554 -0.203 0.000 3.252 45 T HA 0.328 4.678 4.350 -0.000 0.000 0.286 45 T C 0.680 175.315 174.700 -0.108 0.000 1.013 45 T CA 0.157 62.182 62.100 -0.125 0.000 0.914 45 T CB 0.043 68.837 68.868 -0.124 0.000 1.131 45 T HN 0.428 nan 8.240 nan 0.000 0.529 46 G N 1.378 110.110 108.800 -0.114 0.000 2.444 46 G HA2 0.631 4.591 3.960 -0.000 0.000 0.268 46 G HA3 0.631 4.591 3.960 -0.000 0.000 0.268 46 G C -0.772 174.093 174.900 -0.058 0.000 1.203 46 G CA -0.386 44.663 45.100 -0.086 0.000 0.835 46 G HN 0.573 nan 8.290 nan 0.000 0.543 47 I N 1.919 122.463 120.570 -0.043 0.000 2.611 47 I HA 0.082 4.251 4.170 -0.000 0.000 0.287 47 I C -0.884 175.219 176.117 -0.023 0.000 1.184 47 I CA -0.871 60.411 61.300 -0.030 0.000 1.054 47 I CB 2.077 40.063 38.000 -0.024 0.000 1.257 47 I HN 0.153 nan 8.210 nan 0.000 0.435 48 L N 5.827 127.038 121.223 -0.020 0.000 2.601 48 L HA 0.193 4.533 4.340 -0.000 0.000 0.277 48 L C 1.417 178.281 176.870 -0.010 0.000 1.219 48 L CA 1.527 56.359 54.840 -0.014 0.000 0.915 48 L CB -0.415 41.637 42.059 -0.011 0.000 1.160 48 L HN 0.978 nan 8.230 nan 0.000 0.494 49 G N 2.243 111.039 108.800 -0.008 0.000 2.217 49 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.246 49 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.246 49 G C 0.662 175.559 174.900 -0.004 0.000 0.990 49 G CA 0.197 45.294 45.100 -0.005 0.000 0.627 49 G HN 0.586 nan 8.290 nan 0.000 0.522 50 K N 1.567 121.962 120.400 -0.008 0.000 2.243 50 K HA 0.468 4.788 4.320 -0.000 0.000 0.232 50 K C 0.699 177.296 176.600 -0.006 0.000 1.237 50 K CA -0.014 56.267 56.287 -0.009 0.000 1.161 50 K CB -0.377 32.114 32.500 -0.015 0.000 1.505 50 K HN 0.453 nan 8.250 nan 0.000 0.271 51 K N 0.026 120.426 120.400 0.000 0.000 2.098 51 K HA 0.430 4.749 4.320 -0.000 0.000 0.244 51 K C 0.483 177.089 176.600 0.010 0.000 1.014 51 K CA 0.442 56.733 56.287 0.007 0.000 0.917 51 K CB 0.771 33.278 32.500 0.012 0.000 1.072 51 K HN 0.501 nan 8.250 nan 0.000 0.477 52 G N 0.483 109.294 108.800 0.018 0.000 2.136 52 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 52 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 52 G C 0.043 174.944 174.900 0.001 0.000 0.989 52 G CA 0.024 45.135 45.100 0.019 0.000 0.682 52 G HN 0.590 nan 8.290 nan 0.000 0.522 53 c N -0.052 118.547 118.600 -0.003 0.000 2.580 53 c HA 0.737 5.307 4.570 -0.000 0.000 0.371 53 c C 0.643 174.714 174.090 -0.032 0.000 1.308 53 c CA 0.050 56.370 56.329 -0.015 0.000 2.428 53 c CB 1.110 43.604 42.510 -0.027 0.000 2.529 53 c HN 0.552 nan 8.230 nan 0.000 0.657 54 K N 0.769 121.146 120.400 -0.038 0.000 2.468 54 K HA 0.666 4.986 4.320 -0.000 0.000 0.252 54 K C -0.985 175.590 176.600 -0.042 0.000 0.932 54 K CA 0.013 56.258 56.287 -0.070 0.000 0.794 54 K CB 1.690 34.083 32.500 -0.178 0.000 1.241 54 K HN 0.764 nan 8.250 nan 0.000 0.428 55 A N 1.616 124.414 122.820 -0.037 0.000 2.304 55 A HA 0.774 5.094 4.320 -0.000 0.000 0.323 55 A C -1.214 176.413 177.584 0.072 0.000 1.195 55 A CA -0.788 51.173 52.037 -0.126 0.000 0.826 55 A CB 1.190 20.103 19.000 -0.144 0.000 1.184 55 A HN 0.468 nan 8.150 nan 0.000 0.496 56 V N 4.407 124.360 119.914 0.065 0.000 2.733 56 V HA 0.457 4.577 4.120 -0.000 0.000 0.306 56 V C -1.080 175.257 176.094 0.405 0.000 1.084 56 V CA -0.674 61.788 62.300 0.270 0.000 0.905 56 V CB 1.708 33.660 31.823 0.216 0.000 1.010 56 V HN 0.901 nan 8.190 nan 0.000 0.424 57 L N 6.801 128.294 121.223 0.451 0.000 2.313 57 L HA 0.479 4.818 4.340 -0.000 0.000 0.282 57 L C 0.326 177.317 176.870 0.203 0.000 1.092 57 L CA 0.005 55.056 54.840 0.352 0.000 0.831 57 L CB 1.050 43.227 42.059 0.196 0.000 1.159 57 L HN 0.764 nan 8.230 nan 0.000 0.442 58 Q N 2.080 121.961 119.800 0.134 0.000 2.169 58 Q HA 0.271 4.610 4.340 -0.000 0.000 0.234 58 Q C 0.987 177.013 176.000 0.043 0.000 0.980 58 Q CA -0.768 55.088 55.803 0.088 0.000 0.941 58 Q CB 1.378 30.164 28.738 0.079 0.000 1.199 58 Q HN 0.626 nan 8.270 nan 0.000 0.496 59 S N 1.079 116.825 115.700 0.076 0.000 2.419 59 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 59 S C 0.930 175.589 174.600 0.099 0.000 1.016 59 S CA 1.789 60.069 58.200 0.132 0.000 0.974 59 S CB -0.331 62.933 63.200 0.107 0.000 0.786 59 S HN 0.705 nan 8.310 nan 0.000 0.492 60 D N 0.191 120.566 120.400 -0.043 0.000 2.349 60 D HA 0.270 4.909 4.640 -0.000 0.000 0.224 60 D C 1.220 177.248 176.300 -0.453 0.000 1.029 60 D CA 0.636 54.570 54.000 -0.109 0.000 0.879 60 D CB -0.652 40.121 40.800 -0.045 0.000 0.906 60 D HN 0.355 nan 8.370 nan 0.000 0.528 61 G N -0.127 108.144 108.800 -0.881 0.000 2.143 61 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.249 61 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.249 61 G C -0.072 174.569 174.900 -0.432 0.000 0.981 61 G CA -0.099 44.238 45.100 -1.272 0.000 0.665 61 G HN 0.515 nan 8.290 nan 0.000 0.528 62 N N -0.160 118.407 118.700 -0.221 0.000 2.438 62 N HA 0.587 5.327 4.740 -0.000 0.000 0.282 62 N C -0.865 174.684 175.510 0.064 0.000 1.037 62 N CA -0.814 52.191 53.050 -0.075 0.000 0.942 62 N CB 0.470 38.919 38.487 -0.063 0.000 1.136 62 N HN 0.076 nan 8.380 nan 0.000 0.481 63 F N 4.868 124.767 119.950 -0.085 0.000 2.361 63 F HA 0.467 4.993 4.527 -0.000 0.000 0.364 63 F C -0.850 174.957 175.800 0.013 0.000 1.120 63 F CA -0.833 57.183 58.000 0.027 0.000 1.102 63 F CB 0.328 39.405 39.000 0.128 0.000 1.183 63 F HN 0.110 nan 8.300 nan 0.000 0.476 64 V N 6.206 125.958 119.914 -0.270 0.000 2.769 64 V HA 0.535 4.655 4.120 -0.000 0.000 0.312 64 V C -0.654 175.120 176.094 -0.534 0.000 1.061 64 V CA -1.023 61.011 62.300 -0.444 0.000 0.931 64 V CB 1.896 33.386 31.823 -0.554 0.000 1.010 64 V HN 0.428 nan 8.190 nan 0.000 0.433 65 V N 3.898 123.541 119.914 -0.451 0.000 2.398 65 V HA 0.531 4.651 4.120 -0.000 0.000 0.286 65 V C -1.031 174.816 176.094 -0.412 0.000 1.026 65 V CA -0.508 61.596 62.300 -0.326 0.000 0.868 65 V CB 1.305 33.032 31.823 -0.160 0.000 0.982 65 V HN 0.743 nan 8.190 nan 0.000 0.443 66 Y N 2.059 122.313 120.300 -0.077 0.000 2.562 66 Y HA 0.552 5.102 4.550 -0.000 0.000 0.343 66 Y C 0.276 176.139 175.900 -0.061 0.000 1.025 66 Y CA -1.358 56.705 58.100 -0.061 0.000 1.082 66 Y CB 1.450 39.868 38.460 -0.071 0.000 1.264 66 Y HN 0.818 nan 8.280 nan 0.000 0.478 67 D N -0.176 120.303 120.400 0.132 0.000 2.466 67 D HA 0.414 5.053 4.640 -0.000 0.000 0.262 67 D C 1.079 177.399 176.300 0.033 0.000 1.177 67 D CA -0.231 53.801 54.000 0.053 0.000 1.035 67 D CB 0.593 41.414 40.800 0.036 0.000 1.105 67 D HN 0.585 nan 8.370 nan 0.000 0.551 68 A N -0.486 122.341 122.820 0.011 0.000 2.054 68 A HA -0.271 4.049 4.320 -0.000 0.000 0.223 68 A C 1.806 179.385 177.584 -0.009 0.000 1.169 68 A CA 2.023 54.059 52.037 -0.001 0.000 0.655 68 A CB -0.867 18.134 19.000 0.002 0.000 0.812 68 A HN 0.600 nan 8.150 nan 0.000 0.462 69 E N -1.730 118.470 120.200 -0.000 0.000 2.013 69 E HA 0.329 4.678 4.350 -0.000 0.000 0.194 69 E C 1.535 178.114 176.600 -0.035 0.000 0.973 69 E CA 1.616 58.010 56.400 -0.011 0.000 0.842 69 E CB -0.254 29.447 29.700 0.002 0.000 0.801 69 E HN 0.580 nan 8.360 nan 0.000 0.476 70 G N -0.764 108.028 108.800 -0.014 0.000 4.718 70 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.221 70 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.221 70 G C -0.484 174.454 174.900 0.064 0.000 0.720 70 G CA -0.631 44.413 45.100 -0.093 0.000 1.094 70 G HN -0.047 nan 8.290 nan 0.000 0.760 71 R N 1.433 122.017 120.500 0.141 0.000 2.357 71 R HA 0.538 4.877 4.340 -0.000 0.000 0.296 71 R C 0.280 176.733 176.300 0.254 0.000 1.052 71 R CA -0.127 56.078 56.100 0.175 0.000 0.988 71 R CB 1.010 31.359 30.300 0.082 0.000 1.025 71 R HN 0.259 nan 8.270 nan 0.000 0.469 72 S N 2.618 118.438 115.700 0.201 0.000 2.579 72 S HA 0.099 4.569 4.470 -0.000 0.000 0.275 72 S C 0.622 175.196 174.600 -0.043 0.000 1.345 72 S CA -0.446 57.723 58.200 -0.052 0.000 1.031 72 S CB 0.908 64.055 63.200 -0.088 0.000 0.892 72 S HN 0.445 nan 8.310 nan 0.000 0.529 73 L N -0.452 120.718 121.223 -0.087 0.000 2.953 73 L HA 0.512 4.852 4.340 -0.000 0.000 0.258 73 L C -0.367 176.547 176.870 0.074 0.000 1.100 73 L CA 0.261 55.099 54.840 -0.004 0.000 0.971 73 L CB 0.331 42.389 42.059 -0.002 0.000 1.474 73 L HN 0.827 nan 8.230 nan 0.000 0.540 74 W N -0.429 120.733 121.300 -0.230 0.000 3.275 74 W HA 0.649 5.308 4.660 -0.000 0.000 0.306 74 W C -1.855 174.455 176.519 -0.348 0.000 1.259 74 W CA -0.640 56.568 57.345 -0.228 0.000 1.194 74 W CB 1.279 30.632 29.460 -0.178 0.000 1.375 74 W HN -0.143 nan 8.180 nan 0.000 0.564 75 A N 1.861 123.930 122.820 -1.252 0.000 2.577 75 A HA 0.453 4.773 4.320 -0.000 0.000 0.297 75 A C 0.265 176.776 177.584 -1.787 0.000 1.060 75 A CA -0.004 51.255 52.037 -1.296 0.000 0.697 75 A CB 0.990 19.378 19.000 -1.020 0.000 1.281 75 A HN 1.152 nan 8.150 nan 0.000 0.402 76 S N 0.983 115.997 115.700 -1.143 0.000 2.474 76 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 76 S C 0.683 175.076 174.600 -0.345 0.000 0.997 76 S CA 1.251 59.091 58.200 -0.600 0.000 0.949 76 S CB -0.492 62.673 63.200 -0.059 0.000 0.766 76 S HN 1.181 nan 8.310 nan 0.000 0.517 77 H N 1.381 120.270 119.070 -0.301 0.000 2.677 77 H HA -0.113 4.442 4.556 -0.000 0.000 0.321 77 H C 0.332 175.581 175.328 -0.130 0.000 1.171 77 H CA 0.841 56.769 56.048 -0.200 0.000 1.139 77 H CB -2.202 27.439 29.762 -0.202 0.000 1.515 77 H HN 0.755 nan 8.280 nan 0.000 0.423 78 S N -1.929 113.755 115.700 -0.027 0.000 2.526 78 S HA 0.371 4.841 4.470 -0.000 0.000 0.245 78 S C 0.586 175.148 174.600 -0.064 0.000 1.103 78 S CA -0.489 57.689 58.200 -0.036 0.000 1.095 78 S CB 0.557 63.729 63.200 -0.047 0.000 0.826 78 S HN 0.145 nan 8.310 nan 0.000 0.468 79 V N 2.718 122.606 119.914 -0.042 0.000 2.529 79 V HA 0.237 4.357 4.120 -0.000 0.000 0.292 79 V C 1.118 177.196 176.094 -0.027 0.000 1.028 79 V CA 0.222 62.488 62.300 -0.057 0.000 1.074 79 V CB 0.133 31.944 31.823 -0.020 0.000 0.958 79 V HN 0.602 nan 8.190 nan 0.000 0.481 80 R N 2.804 123.293 120.500 -0.017 0.000 2.549 80 R HA 0.406 4.745 4.340 -0.000 0.000 0.361 80 R C 0.590 176.958 176.300 0.114 0.000 0.969 80 R CA 0.436 56.576 56.100 0.068 0.000 1.158 80 R CB 1.308 31.690 30.300 0.137 0.000 1.456 80 R HN 1.023 nan 8.270 nan 0.000 0.540 81 G N 1.604 110.457 108.800 0.089 0.000 2.570 81 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 81 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 81 G C -0.832 174.178 174.900 0.183 0.000 1.257 81 G CA -0.930 44.236 45.100 0.109 0.000 0.846 81 G HN 0.124 nan 8.290 nan 0.000 0.627 82 N N 0.579 119.363 118.700 0.140 0.000 2.345 82 N HA 0.488 5.228 4.740 -0.000 0.000 0.243 82 N C 0.845 176.481 175.510 0.210 0.000 1.246 82 N CA 2.132 55.281 53.050 0.164 0.000 0.863 82 N CB 0.938 39.481 38.487 0.093 0.000 1.096 82 N HN 1.888 nan 8.380 nan 0.000 0.446 83 G N 1.517 110.460 108.800 0.238 0.000 2.344 83 G HA2 0.016 3.976 3.960 -0.000 0.000 0.282 83 G HA3 0.016 3.976 3.960 -0.000 0.000 0.282 83 G C -1.752 173.146 174.900 -0.002 0.000 1.281 83 G CA -0.701 44.426 45.100 0.044 0.000 0.877 83 G HN 0.554 nan 8.290 nan 0.000 0.494 84 N N 0.131 118.651 118.700 -0.300 0.000 2.372 84 N HA 0.680 5.420 4.740 -0.000 0.000 0.285 84 N C -1.532 173.731 175.510 -0.412 0.000 1.008 84 N CA -0.107 52.839 53.050 -0.174 0.000 0.880 84 N CB 1.820 40.240 38.487 -0.111 0.000 1.239 84 N HN 0.427 nan 8.380 nan 0.000 0.484 85 Y N -0.298 120.027 120.300 0.043 0.000 2.665 85 Y HA 0.679 5.229 4.550 -0.000 0.000 0.336 85 Y C -0.081 175.849 175.900 0.050 0.000 1.085 85 Y CA -1.014 57.117 58.100 0.052 0.000 1.096 85 Y CB 1.585 40.072 38.460 0.045 0.000 1.301 85 Y HN 0.128 nan 8.280 nan 0.000 0.493 86 V N 2.066 122.119 119.914 0.232 0.000 2.969 86 V HA 0.581 4.700 4.120 -0.000 0.000 0.304 86 V C -2.007 174.138 176.094 0.086 0.000 1.192 86 V CA -0.844 61.539 62.300 0.139 0.000 0.962 86 V CB 2.251 34.144 31.823 0.118 0.000 1.045 86 V HN 0.719 nan 8.190 nan 0.000 0.428 87 L N 6.341 127.558 121.223 -0.010 0.000 2.322 87 L HA 0.910 5.250 4.340 -0.000 0.000 0.281 87 L C -1.238 175.581 176.870 -0.086 0.000 1.014 87 L CA -0.451 54.303 54.840 -0.144 0.000 0.815 87 L CB 1.742 43.578 42.059 -0.372 0.000 1.247 87 L HN 0.660 nan 8.230 nan 0.000 0.421 88 V N 6.336 126.198 119.914 -0.086 0.000 2.709 88 V HA 0.460 4.580 4.120 -0.000 0.000 0.308 88 V C -1.163 174.854 176.094 -0.129 0.000 1.062 88 V CA -0.770 61.502 62.300 -0.046 0.000 0.901 88 V CB 2.105 33.967 31.823 0.064 0.000 1.003 88 V HN 0.700 nan 8.190 nan 0.000 0.425 89 L N 6.917 128.076 121.223 -0.106 0.000 2.268 89 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 89 L C 0.224 177.068 176.870 -0.043 0.000 1.064 89 L CA 0.538 55.300 54.840 -0.129 0.000 0.824 89 L CB 0.796 42.829 42.059 -0.043 0.000 1.202 89 L HN 0.784 nan 8.230 nan 0.000 0.433 90 Q N 2.802 122.562 119.800 -0.066 0.000 2.260 90 Q HA 0.141 4.481 4.340 -0.000 0.000 0.238 90 Q C 0.433 176.454 176.000 0.036 0.000 0.948 90 Q CA -0.438 55.358 55.803 -0.011 0.000 0.895 90 Q CB 1.086 29.811 28.738 -0.021 0.000 1.218 90 Q HN 0.548 nan 8.270 nan 0.000 0.470 91 E N 0.905 121.151 120.200 0.076 0.000 2.401 91 E HA -0.178 4.172 4.350 -0.000 0.000 0.199 91 E C 0.519 177.221 176.600 0.170 0.000 1.023 91 E CA 1.075 57.567 56.400 0.153 0.000 0.859 91 E CB 0.035 29.790 29.700 0.091 0.000 0.780 91 E HN 0.528 nan 8.360 nan 0.000 0.523 92 D N -1.342 119.081 120.400 0.038 0.000 2.328 92 D HA 0.097 4.737 4.640 -0.000 0.000 0.221 92 D C 1.240 177.435 176.300 -0.175 0.000 1.072 92 D CA 0.499 54.491 54.000 -0.013 0.000 0.850 92 D CB 0.072 40.860 40.800 -0.020 0.000 0.922 92 D HN 0.139 nan 8.370 nan 0.000 0.516 93 G N 0.078 108.644 108.800 -0.390 0.000 2.176 93 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.253 93 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.253 93 G C 0.175 174.819 174.900 -0.428 0.000 0.979 93 G CA 0.019 44.679 45.100 -0.734 0.000 0.641 93 G HN 0.549 nan 8.290 nan 0.000 0.530 94 N N -0.104 118.423 118.700 -0.289 0.000 2.509 94 N HA 0.576 5.315 4.740 -0.000 0.000 0.287 94 N C -0.153 175.165 175.510 -0.319 0.000 1.121 94 N CA -0.193 52.694 53.050 -0.271 0.000 0.977 94 N CB 1.599 39.975 38.487 -0.186 0.000 1.167 94 N HN 0.168 nan 8.380 nan 0.000 0.476 95 V N 2.502 122.160 119.914 -0.426 0.000 2.417 95 V HA 0.521 4.640 4.120 -0.000 0.000 0.291 95 V C -0.319 175.512 176.094 -0.440 0.000 1.024 95 V CA -0.652 61.328 62.300 -0.534 0.000 0.861 95 V CB 1.492 32.773 31.823 -0.903 0.000 0.985 95 V HN 0.360 nan 8.190 nan 0.000 0.436 96 V N 5.755 125.447 119.914 -0.370 0.000 2.925 96 V HA 0.558 4.678 4.120 -0.000 0.000 0.311 96 V C -0.484 175.357 176.094 -0.422 0.000 1.104 96 V CA -0.610 61.436 62.300 -0.423 0.000 0.954 96 V CB 2.474 33.980 31.823 -0.529 0.000 1.022 96 V HN 0.671 nan 8.190 nan 0.000 0.427 97 I N 3.087 123.399 120.570 -0.431 0.000 2.354 97 I HA 0.449 4.618 4.170 -0.000 0.000 0.292 97 I C -1.299 174.624 176.117 -0.324 0.000 0.989 97 I CA -0.557 60.588 61.300 -0.259 0.000 1.188 97 I CB 1.473 39.382 38.000 -0.152 0.000 1.342 97 I HN 0.528 nan 8.210 nan 0.000 0.457 98 Y N 4.041 124.366 120.300 0.041 0.000 2.331 98 Y HA 0.390 4.940 4.550 -0.000 0.000 0.338 98 Y C 1.346 177.295 175.900 0.082 0.000 0.992 98 Y CA -0.030 58.098 58.100 0.047 0.000 1.121 98 Y CB 1.625 40.090 38.460 0.008 0.000 1.184 98 Y HN 0.817 nan 8.280 nan 0.000 0.469 99 G N 2.033 110.964 108.800 0.218 0.000 3.869 99 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 99 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 99 G C 0.337 175.191 174.900 -0.077 0.000 0.870 99 G CA 1.409 46.583 45.100 0.125 0.000 0.731 99 G HN 0.699 nan 8.290 nan 0.000 1.403 100 S N -0.914 114.698 115.700 -0.147 0.000 2.636 100 S HA 0.414 4.884 4.470 -0.000 0.000 0.268 100 S C -1.674 172.839 174.600 -0.146 0.000 1.159 100 S CA 0.280 58.276 58.200 -0.340 0.000 0.815 100 S CB 1.221 64.216 63.200 -0.341 0.000 1.130 100 S HN 0.872 nan 8.310 nan 0.000 0.471 101 D N 1.846 122.163 120.400 -0.137 0.000 2.425 101 D HA 0.155 4.795 4.640 -0.000 0.000 0.247 101 D C 1.290 177.585 176.300 -0.008 0.000 1.147 101 D CA -0.294 53.677 54.000 -0.050 0.000 0.879 101 D CB 0.467 41.237 40.800 -0.051 0.000 1.179 101 D HN 0.662 nan 8.370 nan 0.000 0.456 102 I N -2.022 118.580 120.570 0.053 0.000 4.181 102 I HA 0.462 4.632 4.170 -0.000 0.000 0.331 102 I C -0.494 175.748 176.117 0.209 0.000 1.312 102 I CA -0.541 60.816 61.300 0.094 0.000 1.146 102 I CB 0.332 38.382 38.000 0.084 0.000 1.074 102 I HN 0.387 nan 8.210 nan 0.000 0.402 103 W N 1.643 122.929 121.300 -0.024 0.000 3.464 103 W HA 0.563 5.223 4.660 -0.000 0.000 0.292 103 W C -1.730 174.783 176.519 -0.011 0.000 1.262 103 W CA -0.178 57.157 57.345 -0.016 0.000 1.202 103 W CB 1.245 30.694 29.460 -0.019 0.000 1.334 103 W HN 0.156 nan 8.180 nan 0.000 0.561 104 S N 0.776 115.845 115.700 -1.051 0.000 2.565 104 S HA 0.419 4.889 4.470 -0.000 0.000 0.269 104 S C 0.104 173.897 174.600 -1.344 0.000 1.153 104 S CA -0.106 57.528 58.200 -0.944 0.000 0.835 104 S CB 1.465 64.444 63.200 -0.367 0.000 1.122 104 S HN 0.884 nan 8.310 nan 0.000 0.462 105 T N -1.918 112.129 114.554 -0.844 0.000 3.023 105 T HA 0.373 4.723 4.350 -0.000 0.000 0.266 105 T C 1.581 176.064 174.700 -0.362 0.000 1.093 105 T CA 0.864 62.644 62.100 -0.535 0.000 1.129 105 T CB -0.988 67.746 68.868 -0.223 0.000 0.899 105 T HN 2.426 nan 8.240 nan 0.000 0.491 106 G N 1.919 110.527 108.800 -0.321 0.000 2.198 106 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.257 106 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.257 106 G C 0.454 175.096 174.900 -0.430 0.000 1.042 106 G CA 0.464 45.375 45.100 -0.316 0.000 0.791 106 G HN 1.081 nan 8.290 nan 0.000 0.502 107 T N -1.781 112.601 114.554 -0.287 0.000 3.258 107 T HA 0.475 4.824 4.350 -0.000 0.000 0.263 107 T C 0.651 175.251 174.700 -0.166 0.000 0.983 107 T CA -0.061 61.895 62.100 -0.240 0.000 0.907 107 T CB -0.323 68.469 68.868 -0.125 0.000 1.096 107 T HN 1.051 nan 8.240 nan 0.000 0.556 108 Y N 1.090 121.358 120.300 -0.053 0.000 2.442 108 Y HA 0.653 5.203 4.550 -0.000 0.000 0.330 108 Y C 0.137 176.021 175.900 -0.027 0.000 1.129 108 Y CA -1.755 56.323 58.100 -0.036 0.000 1.365 108 Y CB 0.439 38.877 38.460 -0.037 0.000 1.233 108 Y HN 0.026 nan 8.280 nan 0.000 0.529 109 K N 0.000 120.502 120.400 0.170 0.000 2.780 109 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 109 K CA 0.000 56.350 56.287 0.105 0.000 0.838 109 K CB 0.000 32.525 32.500 0.041 0.000 1.064 109 K HN 0.000 nan 8.250 nan 0.000 0.543