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 2bx5_1_N DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSTPNTFGQ DATA SEQUENCE GTKVEI 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 0.000 176.308 176.300 0.013 0.000 2.045 1 D CA 0.000 54.011 54.000 0.019 0.000 0.868 1 D CB 0.000 40.809 40.800 0.016 0.000 0.688 2 I N 2.334 122.911 120.570 0.012 0.000 2.322 2 I HA 0.158 4.328 4.170 -0.000 0.000 0.292 2 I C 0.487 176.597 176.117 -0.012 0.000 1.060 2 I CA 0.251 61.546 61.300 -0.008 0.000 1.309 2 I CB 0.833 38.819 38.000 -0.023 0.000 1.415 2 I HN -0.056 nan 8.210 nan 0.000 0.492 3 Q N 6.757 126.550 119.800 -0.012 0.000 2.347 3 Q HA 0.488 4.828 4.340 -0.000 0.000 0.262 3 Q C -0.265 175.727 176.000 -0.013 0.000 0.980 3 Q CA -0.624 55.176 55.803 -0.004 0.000 0.867 3 Q CB 2.287 31.028 28.738 0.005 0.000 1.242 3 Q HN 0.464 nan 8.270 nan 0.000 0.453 4 M N 0.807 120.397 119.600 -0.017 0.000 2.245 4 M HA 0.472 4.952 4.480 -0.000 0.000 0.292 4 M C -0.059 176.238 176.300 -0.005 0.000 1.176 4 M CA -0.339 54.941 55.300 -0.033 0.000 1.035 4 M CB 0.754 33.310 32.600 -0.073 0.000 1.440 4 M HN 0.379 nan 8.290 nan 0.000 0.494 5 T N 0.936 115.488 114.554 -0.003 0.000 3.078 5 T HA 0.294 4.644 4.350 -0.000 0.000 0.328 5 T C -0.541 174.179 174.700 0.035 0.000 0.987 5 T CA -0.629 61.484 62.100 0.021 0.000 1.049 5 T CB 1.403 70.288 68.868 0.028 0.000 1.011 5 T HN 0.563 nan 8.240 nan 0.000 0.463 6 Q N 2.553 122.378 119.800 0.042 0.000 2.261 6 Q HA 0.633 4.973 4.340 -0.000 0.000 0.252 6 Q C -0.585 175.458 176.000 0.071 0.000 0.915 6 Q CA -0.414 55.434 55.803 0.074 0.000 0.915 6 Q CB 0.705 29.489 28.738 0.076 0.000 1.204 6 Q HN 0.784 nan 8.270 nan 0.000 0.421 7 S N 2.989 118.746 115.700 0.095 0.000 2.541 7 S HA 0.608 5.078 4.470 -0.000 0.000 0.271 7 S C -2.847 171.791 174.600 0.064 0.000 1.133 7 S CA -1.451 56.788 58.200 0.064 0.000 0.876 7 S CB 1.720 64.951 63.200 0.052 0.000 1.105 7 S HN 0.464 nan 8.310 nan 0.000 0.470 8 P HA 0.227 nan 4.420 nan 0.000 0.271 8 P C 0.479 177.784 177.300 0.009 0.000 1.233 8 P CA -0.225 62.883 63.100 0.013 0.000 0.795 8 P CB 0.358 32.055 31.700 -0.005 0.000 0.936 9 S N -1.230 114.472 115.700 0.003 0.000 2.371 9 S HA 0.022 4.492 4.470 -0.000 0.000 0.221 9 S C 0.898 175.490 174.600 -0.015 0.000 1.036 9 S CA 1.016 59.214 58.200 -0.003 0.000 0.965 9 S CB -0.267 62.935 63.200 0.004 0.000 0.845 9 S HN 0.670 nan 8.310 nan 0.000 0.475 10 S N -0.522 115.171 115.700 -0.012 0.000 2.998 10 S HA 0.879 5.349 4.470 -0.000 0.000 0.323 10 S C -0.970 173.617 174.600 -0.022 0.000 1.141 10 S CA -0.814 57.375 58.200 -0.019 0.000 0.873 10 S CB 1.501 64.697 63.200 -0.006 0.000 1.315 10 S HN 0.247 nan 8.310 nan 0.000 0.637 11 L N -0.725 120.485 121.223 -0.022 0.000 3.020 11 L HA 0.643 4.983 4.340 -0.000 0.000 0.273 11 L C -1.904 174.963 176.870 -0.005 0.000 1.018 11 L CA -0.047 54.779 54.840 -0.024 0.000 0.950 11 L CB 2.019 44.048 42.059 -0.050 0.000 1.510 11 L HN 0.886 nan 8.230 nan 0.000 0.404 12 S N 0.540 116.241 115.700 0.001 0.000 2.543 12 S HA 0.922 5.392 4.470 -0.000 0.000 0.271 12 S C -1.376 173.233 174.600 0.016 0.000 1.148 12 S CA -0.061 58.155 58.200 0.026 0.000 0.914 12 S CB 1.910 65.135 63.200 0.041 0.000 1.096 12 S HN 0.854 nan 8.310 nan 0.000 0.471 13 A N 1.742 124.580 122.820 0.029 0.000 2.566 13 A HA 0.926 5.246 4.320 -0.000 0.000 0.292 13 A C 0.013 177.615 177.584 0.029 0.000 1.112 13 A CA -0.594 51.452 52.037 0.015 0.000 0.707 13 A CB 1.329 20.323 19.000 -0.010 0.000 1.302 13 A HN 0.996 nan 8.150 nan 0.000 0.409 14 S N -0.379 115.329 115.700 0.014 0.000 2.671 14 S HA 0.642 5.112 4.470 -0.000 0.000 0.272 14 S C 0.279 174.886 174.600 0.012 0.000 1.174 14 S CA 0.104 58.313 58.200 0.015 0.000 1.004 14 S CB 0.406 63.608 63.200 0.004 0.000 1.077 14 S HN 1.821 nan 8.310 nan 0.000 0.553 15 V N -0.896 119.024 119.914 0.009 0.000 2.583 15 V HA 0.674 4.794 4.120 -0.000 0.000 0.287 15 V C 1.151 177.238 176.094 -0.012 0.000 1.051 15 V CA -0.232 62.071 62.300 0.004 0.000 1.010 15 V CB -0.477 31.351 31.823 0.007 0.000 0.988 15 V HN 1.857 nan 8.190 nan 0.000 0.478 16 G N 2.389 111.175 108.800 -0.023 0.000 2.367 16 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.295 16 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.295 16 G C -0.342 174.529 174.900 -0.049 0.000 1.019 16 G CA 0.520 45.595 45.100 -0.041 0.000 1.224 16 G HN 1.287 nan 8.290 nan 0.000 0.510 17 D N -0.371 119.993 120.400 -0.060 0.000 2.668 17 D HA 0.171 4.811 4.640 -0.000 0.000 0.247 17 D C 0.819 177.072 176.300 -0.077 0.000 1.268 17 D CA -0.624 53.342 54.000 -0.056 0.000 0.842 17 D CB 0.201 40.978 40.800 -0.037 0.000 1.399 17 D HN 0.402 nan 8.370 nan 0.000 0.530 18 R N 2.256 122.702 120.500 -0.089 0.000 4.730 18 R HA -0.102 4.238 4.340 -0.000 0.000 0.137 18 R C -0.604 175.634 176.300 -0.103 0.000 0.240 18 R CA 0.447 56.485 56.100 -0.103 0.000 0.890 18 R CB -0.462 29.788 30.300 -0.084 0.000 0.980 18 R HN 0.158 nan 8.270 nan 0.000 0.263 19 V N 3.693 123.529 119.914 -0.129 0.000 2.775 19 V HA 0.093 4.213 4.120 -0.000 0.000 0.299 19 V C 0.841 176.849 176.094 -0.144 0.000 1.062 19 V CA 0.248 62.468 62.300 -0.133 0.000 1.063 19 V CB 1.789 33.511 31.823 -0.168 0.000 0.994 19 V HN 0.614 nan 8.190 nan 0.000 0.483 20 T N 5.523 120.007 114.554 -0.116 0.000 3.327 20 T HA 0.476 4.826 4.350 -0.000 0.000 0.373 20 T C -0.059 174.587 174.700 -0.089 0.000 1.589 20 T CA -0.121 61.916 62.100 -0.105 0.000 1.497 20 T CB -0.153 68.674 68.868 -0.069 0.000 1.032 20 T HN 0.344 nan 8.240 nan 0.000 0.640 21 I N 2.775 123.263 120.570 -0.137 0.000 3.004 21 I HA 0.388 4.558 4.170 -0.000 0.000 0.287 21 I C 0.841 176.961 176.117 0.006 0.000 1.144 21 I CA 0.150 61.403 61.300 -0.077 0.000 1.353 21 I CB 0.885 38.798 38.000 -0.145 0.000 1.417 21 I HN 0.507 nan 8.210 nan 0.000 0.602 22 T N 0.644 115.288 114.554 0.150 0.000 2.889 22 T HA 0.477 4.827 4.350 -0.000 0.000 0.315 22 T C -1.205 173.688 174.700 0.323 0.000 1.291 22 T CA -0.703 61.544 62.100 0.245 0.000 1.028 22 T CB 1.433 70.386 68.868 0.141 0.000 1.235 22 T HN 0.555 nan 8.240 nan 0.000 0.491 23 c N 1.816 120.628 118.600 0.355 0.000 2.781 23 c HA 0.590 5.160 4.570 -0.000 0.000 0.348 23 c C 0.398 174.601 174.090 0.189 0.000 1.051 23 c CA -0.679 55.779 56.329 0.215 0.000 1.347 23 c CB 0.225 42.764 42.510 0.049 0.000 1.846 23 c HN 0.912 nan 8.230 nan 0.000 0.473 24 R N 1.543 122.121 120.500 0.130 0.000 2.546 24 R HA 0.842 5.182 4.340 -0.000 0.000 0.266 24 R C 0.107 176.428 176.300 0.035 0.000 1.086 24 R CA -0.052 56.123 56.100 0.124 0.000 1.160 24 R CB 1.214 31.571 30.300 0.095 0.000 1.138 24 R HN 0.777 nan 8.270 nan 0.000 0.567 25 A N -0.373 122.467 122.820 0.034 0.000 2.524 25 A HA 0.334 4.654 4.320 -0.000 0.000 0.286 25 A C -0.051 177.524 177.584 -0.015 0.000 1.203 25 A CA -0.627 51.393 52.037 -0.028 0.000 0.736 25 A CB 1.434 20.380 19.000 -0.089 0.000 1.322 25 A HN 0.721 nan 8.150 nan 0.000 0.424 26 S N -0.970 114.709 115.700 -0.035 0.000 2.671 26 S HA 0.419 4.889 4.470 -0.000 0.000 0.220 26 S C 0.133 174.707 174.600 -0.043 0.000 0.951 26 S CA 0.551 58.734 58.200 -0.028 0.000 0.932 26 S CB -0.294 62.892 63.200 -0.023 0.000 0.777 26 S HN 1.082 nan 8.310 nan 0.000 0.508 27 Q N -0.134 119.628 119.800 -0.063 0.000 2.959 27 Q HA 0.292 4.632 4.340 -0.000 0.000 0.288 27 Q C -1.184 174.748 176.000 -0.114 0.000 0.911 27 Q CA -0.220 55.528 55.803 -0.090 0.000 0.800 27 Q CB 0.446 29.106 28.738 -0.129 0.000 1.645 27 Q HN 0.037 nan 8.270 nan 0.000 0.454 28 S N 2.002 117.636 115.700 -0.111 0.000 2.964 28 S HA 0.028 4.498 4.470 -0.000 0.000 0.356 28 S C 0.791 175.214 174.600 -0.294 0.000 1.118 28 S CA 0.298 58.435 58.200 -0.106 0.000 1.581 28 S CB -0.770 62.389 63.200 -0.070 0.000 1.227 28 S HN 0.500 nan 8.310 nan 0.000 0.594 29 I N 4.564 125.036 120.570 -0.162 0.000 3.702 29 I HA 0.059 4.229 4.170 -0.000 0.000 0.305 29 I C 1.104 177.270 176.117 0.083 0.000 1.346 29 I CA 0.551 61.719 61.300 -0.220 0.000 1.258 29 I CB -1.533 36.363 38.000 -0.174 0.000 1.121 29 I HN 0.827 nan 8.210 nan 0.000 0.437 30 S N 1.882 117.628 115.700 0.077 0.000 4.158 30 S HA -0.427 4.043 4.470 -0.000 0.000 0.538 30 S C 1.412 176.071 174.600 0.098 0.000 1.651 30 S CA 2.877 61.158 58.200 0.135 0.000 4.023 30 S CB -1.397 61.908 63.200 0.175 0.000 1.272 30 S HN 0.783 nan 8.310 nan 0.000 0.455 31 S N -1.460 114.258 115.700 0.031 0.000 2.663 31 S HA 0.344 4.814 4.470 -0.000 0.000 0.247 31 S C 0.418 175.126 174.600 0.181 0.000 1.074 31 S CA 0.235 58.496 58.200 0.102 0.000 0.955 31 S CB -0.080 63.109 63.200 -0.019 0.000 0.901 31 S HN 0.651 nan 8.310 nan 0.000 0.505 32 Y N 2.607 123.007 120.300 0.167 0.000 2.883 32 Y HA 0.108 4.658 4.550 -0.000 0.000 0.338 32 Y C 0.309 176.230 175.900 0.036 0.000 1.099 32 Y CA -0.315 57.850 58.100 0.108 0.000 1.976 32 Y CB -0.403 38.137 38.460 0.133 0.000 2.062 32 Y HN 0.308 nan 8.280 nan 0.000 0.394 33 L N 1.993 123.301 121.223 0.143 0.000 2.171 33 L HA 0.631 4.971 4.340 -0.000 0.000 0.253 33 L C -0.814 176.033 176.870 -0.038 0.000 1.054 33 L CA -0.674 54.121 54.840 -0.074 0.000 0.927 33 L CB 1.983 43.857 42.059 -0.309 0.000 1.513 33 L HN 0.414 nan 8.230 nan 0.000 0.471 34 N N -1.802 116.764 118.700 -0.224 0.000 3.373 34 N HA 0.205 4.945 4.740 -0.000 0.000 0.275 34 N C -2.192 173.069 175.510 -0.415 0.000 1.489 34 N CA -0.645 52.292 53.050 -0.188 0.000 0.872 34 N CB 0.603 38.980 38.487 -0.183 0.000 1.555 34 N HN 0.585 nan 8.380 nan 0.000 0.500 35 W N 0.044 121.200 121.300 -0.240 0.000 2.968 35 W HA 0.540 5.200 4.660 -0.000 0.000 0.337 35 W C -1.116 175.285 176.519 -0.197 0.000 1.060 35 W CA -0.400 56.876 57.345 -0.114 0.000 1.240 35 W CB 1.091 30.548 29.460 -0.004 0.000 1.370 35 W HN 0.390 nan 8.180 nan 0.000 0.459 36 Y N 1.242 121.675 120.300 0.223 0.000 2.618 36 Y HA 0.632 5.182 4.550 0.000 0.000 0.326 36 Y C 0.301 176.259 175.900 0.098 0.000 1.168 36 Y CA -0.843 57.330 58.100 0.120 0.000 1.269 36 Y CB 1.707 40.236 38.460 0.116 0.000 1.388 36 Y HN 0.292 nan 8.280 nan 0.000 0.528 37 Q N 1.706 121.577 119.800 0.119 0.000 2.503 37 Q HA 0.305 4.645 4.340 -0.000 0.000 0.268 37 Q C -2.240 173.681 176.000 -0.131 0.000 0.982 37 Q CA -0.834 54.812 55.803 -0.262 0.000 0.907 37 Q CB 2.399 30.716 28.738 -0.702 0.000 1.467 37 Q HN 0.753 nan 8.270 nan 0.000 0.394 38 Q N 2.269 121.995 119.800 -0.125 0.000 2.594 38 Q HA 0.391 4.731 4.340 -0.000 0.000 0.278 38 Q C -1.911 174.081 176.000 -0.013 0.000 0.961 38 Q CA -0.678 55.091 55.803 -0.056 0.000 0.844 38 Q CB 1.373 30.092 28.738 -0.032 0.000 1.475 38 Q HN 0.666 nan 8.270 nan 0.000 0.389 39 K N 2.456 122.867 120.400 0.018 0.000 2.262 39 K HA 0.482 4.802 4.320 -0.000 0.000 0.282 39 K C -2.422 174.214 176.600 0.061 0.000 1.066 39 K CA -1.586 54.743 56.287 0.071 0.000 0.901 39 K CB 0.701 33.255 32.500 0.092 0.000 1.089 39 K HN 0.361 nan 8.250 nan 0.000 0.476 40 P HA -0.089 nan 4.420 nan 0.000 0.264 40 P C 0.710 178.035 177.300 0.041 0.000 1.183 40 P CA 0.831 63.965 63.100 0.057 0.000 0.763 40 P CB 0.825 32.572 31.700 0.078 0.000 0.807 41 G N 1.967 110.780 108.800 0.020 0.000 3.178 41 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.200 41 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.200 41 G C 0.746 175.645 174.900 -0.002 0.000 1.831 41 G CA 0.327 45.434 45.100 0.010 0.000 1.470 41 G HN 0.579 nan 8.290 nan 0.000 0.591 42 K N 0.826 121.225 120.400 -0.000 0.000 3.237 42 K HA 0.786 5.106 4.320 -0.000 0.000 0.182 42 K C 0.535 177.114 176.600 -0.035 0.000 1.145 42 K CA 1.065 57.344 56.287 -0.013 0.000 1.470 42 K CB 0.046 32.543 32.500 -0.005 0.000 2.031 42 K HN 1.523 nan 8.250 nan 0.000 0.521 43 A N -0.000 122.794 122.820 -0.043 0.000 2.594 43 A HA 0.441 4.761 4.320 -0.000 0.000 0.296 43 A C -2.797 174.737 177.584 -0.083 0.000 1.061 43 A CA -1.311 50.681 52.037 -0.076 0.000 0.689 43 A CB 0.862 19.823 19.000 -0.064 0.000 1.280 43 A HN 0.309 nan 8.150 nan 0.000 0.406 44 P HA 0.003 nan 4.420 nan 0.000 0.249 44 P C -0.750 176.559 177.300 0.015 0.000 1.140 44 P CA 1.039 64.036 63.100 -0.171 0.000 0.803 44 P CB -0.039 31.406 31.700 -0.425 0.000 0.745 45 K N 2.968 123.444 120.400 0.127 0.000 2.323 45 K HA 0.374 4.694 4.320 -0.000 0.000 0.259 45 K C -0.579 176.129 176.600 0.179 0.000 0.947 45 K CA -1.092 55.268 56.287 0.122 0.000 0.819 45 K CB 1.384 33.892 32.500 0.013 0.000 1.109 45 K HN 0.216 nan 8.250 nan 0.000 0.429 46 L N 6.107 127.354 121.223 0.040 0.000 2.334 46 L HA 0.138 4.478 4.340 -0.000 0.000 0.286 46 L C 0.523 177.186 176.870 -0.346 0.000 1.108 46 L CA 0.164 54.791 54.840 -0.355 0.000 0.875 46 L CB -0.096 41.635 42.059 -0.546 0.000 1.246 46 L HN 0.748 nan 8.230 nan 0.000 0.439 47 L N 3.802 124.866 121.223 -0.264 0.000 1.890 47 L HA 0.018 4.358 4.340 -0.000 0.000 0.219 47 L C 0.772 177.536 176.870 -0.177 0.000 1.104 47 L CA 0.876 55.585 54.840 -0.218 0.000 0.792 47 L CB -0.216 41.733 42.059 -0.182 0.000 0.887 47 L HN 0.440 nan 8.230 nan 0.000 0.432 48 I N -1.860 118.682 120.570 -0.047 0.000 2.764 48 I HA 0.097 4.267 4.170 -0.000 0.000 0.294 48 I C -0.551 175.554 176.117 -0.019 0.000 1.045 48 I CA -0.113 61.218 61.300 0.051 0.000 1.340 48 I CB 0.574 38.704 38.000 0.217 0.000 1.436 48 I HN 0.103 nan 8.210 nan 0.000 0.567 49 Y N 1.449 121.761 120.300 0.019 0.000 2.659 49 Y HA 0.482 5.032 4.550 -0.000 0.000 0.333 49 Y C 1.059 176.995 175.900 0.061 0.000 1.064 49 Y CA -0.656 57.440 58.100 -0.008 0.000 1.141 49 Y CB 1.869 40.321 38.460 -0.014 0.000 1.316 49 Y HN 0.684 nan 8.280 nan 0.000 0.509 50 A N 0.666 123.641 122.820 0.258 0.000 3.052 50 A HA -0.206 4.114 4.320 -0.000 0.000 0.271 50 A C 1.135 178.837 177.584 0.197 0.000 1.246 50 A CA 2.172 54.324 52.037 0.193 0.000 0.966 50 A CB -2.072 17.009 19.000 0.135 0.000 1.024 50 A HN 2.168 nan 8.150 nan 0.000 0.736 51 A N -4.183 118.778 122.820 0.235 0.000 1.325 51 A HA -0.068 4.252 4.320 -0.000 0.000 0.277 51 A C 2.058 179.809 177.584 0.279 0.000 2.151 51 A CA 1.783 54.000 52.037 0.300 0.000 1.090 51 A CB -2.022 17.152 19.000 0.290 0.000 1.467 51 A HN 2.201 nan 8.150 nan 0.000 0.720 52 S N -0.104 115.712 115.700 0.193 0.000 2.540 52 S HA 0.514 4.984 4.470 -0.000 0.000 0.218 52 S C 0.666 175.345 174.600 0.132 0.000 0.977 52 S CA 1.182 59.473 58.200 0.151 0.000 0.918 52 S CB 0.220 63.482 63.200 0.103 0.000 0.806 52 S HN 1.624 nan 8.310 nan 0.000 0.496 53 S N 2.465 118.252 115.700 0.145 0.000 2.494 53 S HA 0.387 4.857 4.470 -0.000 0.000 0.312 53 S C 0.335 175.025 174.600 0.150 0.000 1.121 53 S CA -0.608 57.671 58.200 0.132 0.000 1.068 53 S CB -0.674 62.599 63.200 0.123 0.000 1.141 53 S HN 0.475 nan 8.310 nan 0.000 0.527 54 L N 3.557 124.852 121.223 0.121 0.000 2.356 54 L HA 0.114 4.454 4.340 -0.000 0.000 0.241 54 L C 0.681 177.615 176.870 0.107 0.000 1.242 54 L CA 0.308 55.212 54.840 0.108 0.000 0.820 54 L CB 0.208 42.327 42.059 0.100 0.000 1.124 54 L HN 0.547 nan 8.230 nan 0.000 0.584 55 Q N -0.656 119.189 119.800 0.074 0.000 2.423 55 Q HA 0.277 4.617 4.340 -0.000 0.000 0.278 55 Q C -0.849 175.184 176.000 0.055 0.000 1.097 55 Q CA -0.504 55.337 55.803 0.063 0.000 0.809 55 Q CB 2.179 30.913 28.738 -0.007 0.000 1.391 55 Q HN 0.501 nan 8.270 nan 0.000 0.428 56 S N 0.545 116.279 115.700 0.057 0.000 3.983 56 S HA 0.451 4.921 4.470 -0.000 0.000 0.194 56 S C 0.699 175.324 174.600 0.042 0.000 1.464 56 S CA 0.317 58.548 58.200 0.053 0.000 1.021 56 S CB -0.075 63.158 63.200 0.054 0.000 1.424 56 S HN 0.833 nan 8.310 nan 0.000 0.473 57 G N 0.157 108.982 108.800 0.041 0.000 4.073 57 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.183 57 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.183 57 G C -0.026 174.903 174.900 0.047 0.000 0.873 57 G CA -0.093 45.029 45.100 0.037 0.000 0.937 57 G HN 0.484 nan 8.290 nan 0.000 0.344 58 V N 4.392 124.324 119.914 0.030 0.000 2.673 58 V HA 0.521 4.641 4.120 -0.000 0.000 0.303 58 V C -1.892 174.299 176.094 0.162 0.000 1.046 58 V CA -0.900 61.433 62.300 0.056 0.000 1.126 58 V CB 1.256 33.028 31.823 -0.084 0.000 0.934 58 V HN 0.302 nan 8.190 nan 0.000 0.487 59 P HA 0.295 nan 4.420 nan 0.000 0.287 59 P C 0.316 177.743 177.300 0.213 0.000 1.279 59 P CA -0.383 62.843 63.100 0.210 0.000 0.867 59 P CB 1.667 33.465 31.700 0.164 0.000 1.127 60 S N 0.819 116.576 115.700 0.095 0.000 2.571 60 S HA -0.175 4.295 4.470 -0.000 0.000 0.245 60 S C 1.625 176.213 174.600 -0.019 0.000 0.976 60 S CA 0.560 58.795 58.200 0.059 0.000 0.954 60 S CB -0.874 62.343 63.200 0.029 0.000 0.756 60 S HN 0.554 nan 8.310 nan 0.000 0.535 61 R N -0.231 120.177 120.500 -0.154 0.000 2.280 61 R HA 0.134 4.474 4.340 -0.000 0.000 0.207 61 R C -0.657 175.338 176.300 -0.509 0.000 1.043 61 R CA 0.401 56.268 56.100 -0.389 0.000 1.006 61 R CB -0.067 29.904 30.300 -0.548 0.000 0.885 61 R HN 0.476 nan 8.270 nan 0.000 0.467 62 F N -0.413 119.511 119.950 -0.044 0.000 2.483 62 F HA 0.489 5.016 4.527 -0.000 0.000 0.329 62 F C -0.169 175.590 175.800 -0.070 0.000 1.064 62 F CA -1.123 56.830 58.000 -0.079 0.000 0.986 62 F CB 2.062 41.021 39.000 -0.069 0.000 1.218 62 F HN -0.194 nan 8.300 nan 0.000 0.484 63 S N -0.343 115.411 115.700 0.090 0.000 2.333 63 S HA 0.529 4.999 4.470 -0.000 0.000 0.250 63 S C -0.459 174.122 174.600 -0.030 0.000 0.959 63 S CA -0.939 57.275 58.200 0.023 0.000 1.037 63 S CB 0.442 63.636 63.200 -0.010 0.000 1.215 63 S HN 1.077 nan 8.310 nan 0.000 0.410 64 G N 0.897 109.717 108.800 0.034 0.000 2.568 64 G HA2 0.833 4.793 3.960 -0.000 0.000 0.293 64 G HA3 0.833 4.793 3.960 -0.000 0.000 0.293 64 G C -0.619 174.369 174.900 0.146 0.000 1.347 64 G CA -1.032 44.139 45.100 0.117 0.000 1.039 64 G HN 0.917 nan 8.290 nan 0.000 0.523 65 S N -1.945 113.885 115.700 0.217 0.000 2.639 65 S HA 0.585 5.055 4.470 -0.000 0.000 0.319 65 S C -0.472 174.132 174.600 0.007 0.000 0.991 65 S CA 0.094 58.356 58.200 0.102 0.000 0.858 65 S CB 0.834 64.052 63.200 0.029 0.000 1.068 65 S HN 2.090 nan 8.310 nan 0.000 0.458 66 G N 1.568 110.306 108.800 -0.103 0.000 2.351 66 G HA2 0.460 4.420 3.960 -0.000 0.000 0.296 66 G HA3 0.460 4.420 3.960 -0.000 0.000 0.296 66 G C -1.161 173.468 174.900 -0.453 0.000 1.685 66 G CA -0.238 44.500 45.100 -0.603 0.000 0.936 66 G HN 0.684 nan 8.290 nan 0.000 0.714 67 S N -0.776 114.659 115.700 -0.442 0.000 2.759 67 S HA 0.918 5.388 4.470 -0.000 0.000 0.310 67 S C 1.352 175.847 174.600 -0.175 0.000 1.123 67 S CA 1.130 59.248 58.200 -0.138 0.000 0.959 67 S CB 1.123 64.277 63.200 -0.078 0.000 1.172 67 S HN 2.659 nan 8.310 nan 0.000 0.539 68 G N 1.338 110.163 108.800 0.041 0.000 2.620 68 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.315 68 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.315 68 G C 0.726 175.757 174.900 0.218 0.000 1.179 68 G CA 1.101 46.233 45.100 0.053 0.000 0.971 68 G HN 0.895 nan 8.290 nan 0.000 0.544 69 T N -0.083 114.560 114.554 0.147 0.000 2.955 69 T HA 0.333 4.683 4.350 -0.000 0.000 0.251 69 T C -0.010 174.883 174.700 0.323 0.000 1.002 69 T CA 0.814 63.053 62.100 0.231 0.000 0.970 69 T CB 0.572 69.494 68.868 0.089 0.000 1.091 69 T HN 0.477 nan 8.240 nan 0.000 0.495 70 D N 0.861 121.300 120.400 0.065 0.000 2.454 70 D HA 0.486 5.126 4.640 -0.000 0.000 0.247 70 D C -1.465 174.762 176.300 -0.122 0.000 1.129 70 D CA -0.400 53.627 54.000 0.045 0.000 0.877 70 D CB 0.517 41.300 40.800 -0.029 0.000 1.082 70 D HN 0.046 nan 8.370 nan 0.000 0.537 71 F N 0.332 120.340 119.950 0.097 0.000 2.579 71 F HA 0.487 5.014 4.527 0.000 0.000 0.324 71 F C 0.728 176.680 175.800 0.253 0.000 1.058 71 F CA -0.632 57.472 58.000 0.173 0.000 0.944 71 F CB 2.325 41.434 39.000 0.180 0.000 1.245 71 F HN -0.116 nan 8.300 nan 0.000 0.477 72 T N 3.252 118.081 114.554 0.459 0.000 2.906 72 T HA 0.462 4.812 4.350 -0.000 0.000 0.302 72 T C -1.510 173.204 174.700 0.024 0.000 1.002 72 T CA -0.351 61.882 62.100 0.221 0.000 0.988 72 T CB 0.927 69.843 68.868 0.080 0.000 0.972 72 T HN 0.395 nan 8.240 nan 0.000 0.447 73 L N 3.899 124.906 121.223 -0.361 0.000 2.296 73 L HA 0.758 5.098 4.340 -0.000 0.000 0.286 73 L C -0.524 176.093 176.870 -0.420 0.000 1.023 73 L CA 0.237 54.584 54.840 -0.822 0.000 0.812 73 L CB 1.505 42.463 42.059 -1.835 0.000 1.223 73 L HN 0.533 nan 8.230 nan 0.000 0.421 74 T N 6.723 121.098 114.554 -0.300 0.000 2.985 74 T HA 0.464 4.814 4.350 -0.000 0.000 0.315 74 T C -0.016 174.567 174.700 -0.195 0.000 1.001 74 T CA -0.223 61.749 62.100 -0.213 0.000 1.016 74 T CB 0.348 69.132 68.868 -0.141 0.000 0.993 74 T HN 0.471 nan 8.240 nan 0.000 0.454 75 I N 2.826 123.266 120.570 -0.217 0.000 2.573 75 I HA 0.021 4.191 4.170 -0.000 0.000 0.295 75 I C 1.901 177.857 176.117 -0.267 0.000 1.141 75 I CA -0.037 61.119 61.300 -0.240 0.000 1.364 75 I CB 0.423 38.288 38.000 -0.225 0.000 1.447 75 I HN 0.602 nan 8.210 nan 0.000 0.571 76 S N 3.800 119.331 115.700 -0.281 0.000 2.402 76 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 76 S C 1.136 175.629 174.600 -0.178 0.000 1.030 76 S CA 1.718 59.798 58.200 -0.200 0.000 1.003 76 S CB 0.030 63.126 63.200 -0.174 0.000 0.813 76 S HN 0.694 nan 8.310 nan 0.000 0.477 77 S N 0.161 115.733 115.700 -0.215 0.000 2.564 77 S HA 0.343 4.813 4.470 -0.000 0.000 0.141 77 S C -0.921 173.592 174.600 -0.144 0.000 1.474 77 S CA -0.678 57.431 58.200 -0.153 0.000 1.236 77 S CB 0.033 63.152 63.200 -0.135 0.000 1.481 77 S HN 0.425 nan 8.310 nan 0.000 0.397 78 L N 3.455 124.606 121.223 -0.119 0.000 2.737 78 L HA 0.045 4.385 4.340 -0.000 0.000 0.279 78 L C 0.303 177.144 176.870 -0.048 0.000 1.200 78 L CA 1.086 55.874 54.840 -0.087 0.000 0.952 78 L CB 0.319 42.347 42.059 -0.051 0.000 1.240 78 L HN 0.550 nan 8.230 nan 0.000 0.486 79 Q N 7.043 126.821 119.800 -0.037 0.000 2.286 79 Q HA 0.229 4.569 4.340 -0.000 0.000 0.257 79 Q C -1.478 174.562 176.000 0.067 0.000 0.941 79 Q CA -1.321 54.489 55.803 0.013 0.000 0.912 79 Q CB 1.239 29.990 28.738 0.022 0.000 1.192 79 Q HN 0.388 nan 8.270 nan 0.000 0.410 80 P HA -0.226 nan 4.420 nan 0.000 0.216 80 P C -0.031 177.350 177.300 0.136 0.000 1.154 80 P CA 1.325 64.482 63.100 0.095 0.000 0.865 80 P CB 0.185 31.923 31.700 0.063 0.000 0.789 81 E N 0.603 120.877 120.200 0.123 0.000 2.452 81 E HA 0.005 4.355 4.350 -0.000 0.000 0.293 81 E C -0.487 176.216 176.600 0.172 0.000 1.535 81 E CA 0.088 56.567 56.400 0.132 0.000 1.816 81 E CB -1.189 28.569 29.700 0.096 0.000 1.494 81 E HN 0.337 nan 8.360 nan 0.000 0.464 82 D N -0.732 119.804 120.400 0.226 0.000 2.704 82 D HA 0.025 4.665 4.640 -0.000 0.000 0.291 82 D C -0.581 175.886 176.300 0.280 0.000 1.610 82 D CA -0.750 53.403 54.000 0.255 0.000 0.807 82 D CB -1.474 39.520 40.800 0.324 0.000 1.233 82 D HN 0.054 nan 8.370 nan 0.000 0.445 83 F N 2.555 122.582 119.950 0.127 0.000 2.452 83 F HA 0.344 4.871 4.527 -0.000 0.000 0.358 83 F C 0.184 176.047 175.800 0.105 0.000 1.141 83 F CA 0.377 58.446 58.000 0.115 0.000 1.004 83 F CB -0.134 38.911 39.000 0.075 0.000 1.046 83 F HN 0.270 nan 8.300 nan 0.000 0.575 84 A N 3.439 126.232 122.820 -0.045 0.000 2.547 84 A HA 0.468 4.788 4.320 -0.000 0.000 0.298 84 A C -0.120 177.448 177.584 -0.026 0.000 1.062 84 A CA -0.815 51.200 52.037 -0.036 0.000 0.748 84 A CB 0.329 19.260 19.000 -0.116 0.000 1.288 84 A HN 0.443 nan 8.150 nan 0.000 0.396 85 T N 0.884 115.424 114.554 -0.023 0.000 2.788 85 T HA 0.339 4.689 4.350 -0.000 0.000 0.333 85 T C -0.689 173.997 174.700 -0.023 0.000 1.090 85 T CA 1.015 63.116 62.100 0.002 0.000 1.094 85 T CB -0.028 68.852 68.868 0.021 0.000 0.999 85 T HN 0.472 nan 8.240 nan 0.000 0.549 86 Y N 0.478 120.730 120.300 -0.081 0.000 2.359 86 Y HA 0.339 4.889 4.550 -0.000 0.000 0.336 86 Y C -1.183 174.881 175.900 0.273 0.000 1.098 86 Y CA -1.036 57.158 58.100 0.158 0.000 1.272 86 Y CB 0.793 39.312 38.460 0.099 0.000 1.112 86 Y HN 0.544 nan 8.280 nan 0.000 0.481 87 Y N 1.168 121.730 120.300 0.437 0.000 2.342 87 Y HA 0.487 5.037 4.550 -0.000 0.000 0.334 87 Y C 0.591 176.535 175.900 0.074 0.000 1.067 87 Y CA -2.007 56.286 58.100 0.322 0.000 1.128 87 Y CB 0.763 39.453 38.460 0.383 0.000 1.200 87 Y HN 0.593 nan 8.280 nan 0.000 0.464 88 c N 2.413 120.863 118.600 -0.250 0.000 2.585 88 c HA 0.493 5.063 4.570 -0.000 0.000 0.406 88 c C -0.064 173.728 174.090 -0.497 0.000 1.312 88 c CA -0.815 55.033 56.329 -0.802 0.000 1.924 88 c CB 0.019 41.840 42.510 -1.148 0.000 2.578 88 c HN 0.869 nan 8.230 nan 0.000 0.580 89 Q N 3.142 122.574 119.800 -0.613 0.000 2.320 89 Q HA 0.237 4.577 4.340 -0.000 0.000 0.268 89 Q C -0.496 175.236 176.000 -0.446 0.000 1.023 89 Q CA -0.100 55.273 55.803 -0.716 0.000 0.744 89 Q CB 1.487 29.474 28.738 -1.251 0.000 1.246 89 Q HN 0.967 nan 8.270 nan 0.000 0.462 90 Q N 2.042 121.633 119.800 -0.348 0.000 2.417 90 Q HA 0.111 4.451 4.340 -0.000 0.000 0.241 90 Q C -0.949 174.992 176.000 -0.099 0.000 1.008 90 Q CA 0.441 56.104 55.803 -0.234 0.000 0.901 90 Q CB 1.515 30.118 28.738 -0.225 0.000 1.259 90 Q HN 0.608 nan 8.270 nan 0.000 0.489 91 S N 2.421 118.125 115.700 0.006 0.000 2.809 91 S HA 0.184 4.654 4.470 -0.000 0.000 0.248 91 S C -0.014 174.609 174.600 0.039 0.000 1.071 91 S CA -0.479 57.727 58.200 0.011 0.000 1.059 91 S CB -0.156 63.034 63.200 -0.016 0.000 0.923 91 S HN 0.630 nan 8.310 nan 0.000 0.516 92 Y N 2.271 122.561 120.300 -0.016 0.000 2.205 92 Y HA 0.296 4.846 4.550 -0.000 0.000 0.292 92 Y C 0.780 176.673 175.900 -0.013 0.000 1.119 92 Y CA 1.091 59.214 58.100 0.039 0.000 1.117 92 Y CB 0.358 38.858 38.460 0.067 0.000 1.037 92 Y HN 0.410 nan 8.280 nan 0.000 0.510 93 S N 0.132 115.934 115.700 0.168 0.000 2.775 93 S HA 0.258 4.728 4.470 -0.000 0.000 0.277 93 S C -0.464 174.171 174.600 0.058 0.000 1.156 93 S CA -0.543 57.715 58.200 0.096 0.000 1.081 93 S CB 0.338 63.657 63.200 0.200 0.000 1.054 93 S HN 0.384 nan 8.310 nan 0.000 0.482 94 T N 1.224 115.788 114.554 0.016 0.000 2.819 94 T HA 0.205 4.555 4.350 -0.000 0.000 0.282 94 T C -2.411 172.305 174.700 0.026 0.000 1.013 94 T CA -0.432 61.678 62.100 0.016 0.000 1.159 94 T CB -0.912 67.957 68.868 0.000 0.000 1.007 94 T HN 0.421 nan 8.240 nan 0.000 0.514 95 P HA 0.245 nan 4.420 nan 0.000 0.276 95 P C -0.258 177.068 177.300 0.043 0.000 1.264 95 P CA -0.483 62.637 63.100 0.033 0.000 0.769 95 P CB 0.300 32.017 31.700 0.030 0.000 0.840 96 N N 2.493 121.221 118.700 0.047 0.000 2.399 96 N HA 0.091 4.831 4.740 -0.000 0.000 0.259 96 N C 0.501 176.065 175.510 0.090 0.000 1.160 96 N CA 0.303 53.379 53.050 0.043 0.000 0.946 96 N CB 0.494 38.999 38.487 0.030 0.000 1.156 96 N HN 0.447 nan 8.380 nan 0.000 0.489 97 T N -0.794 113.798 114.554 0.063 0.000 2.936 97 T HA 0.615 4.965 4.350 -0.000 0.000 0.282 97 T C -0.089 174.710 174.700 0.167 0.000 1.003 97 T CA -0.535 61.656 62.100 0.152 0.000 1.005 97 T CB 0.762 69.680 68.868 0.084 0.000 1.097 97 T HN 0.068 nan 8.240 nan 0.000 0.532 98 F N -0.141 119.790 119.950 -0.031 0.000 2.483 98 F HA 0.681 5.208 4.527 0.000 0.000 0.329 98 F C 1.229 177.046 175.800 0.029 0.000 1.064 98 F CA -0.697 57.301 58.000 -0.003 0.000 0.986 98 F CB 1.334 40.328 39.000 -0.010 0.000 1.218 98 F HN 1.005 nan 8.300 nan 0.000 0.484 99 G N 0.473 109.387 108.800 0.190 0.000 2.653 99 G HA2 0.189 4.149 3.960 -0.000 0.000 0.265 99 G HA3 0.189 4.149 3.960 -0.000 0.000 0.265 99 G C 0.313 175.360 174.900 0.245 0.000 1.237 99 G CA -0.316 44.864 45.100 0.133 0.000 0.946 99 G HN 0.715 nan 8.290 nan 0.000 0.522 100 Q N -0.576 119.295 119.800 0.117 0.000 2.137 100 Q HA 0.274 4.614 4.340 -0.000 0.000 0.198 100 Q C 1.080 177.082 176.000 0.003 0.000 0.960 100 Q CA 0.906 56.763 55.803 0.088 0.000 0.847 100 Q CB 0.253 29.019 28.738 0.047 0.000 0.915 100 Q HN 0.880 nan 8.270 nan 0.000 0.448 101 G N -0.296 108.382 108.800 -0.203 0.000 2.351 101 G HA2 0.015 3.975 3.960 -0.000 0.000 0.472 101 G HA3 0.015 3.975 3.960 -0.000 0.000 0.472 101 G C -0.898 173.854 174.900 -0.246 0.000 1.570 101 G CA -0.909 43.888 45.100 -0.505 0.000 0.921 101 G HN -0.096 nan 8.290 nan 0.000 0.674 102 T N 2.193 116.602 114.554 -0.242 0.000 3.135 102 T HA 0.336 4.686 4.350 -0.000 0.000 0.357 102 T C -0.067 174.608 174.700 -0.042 0.000 1.112 102 T CA -0.784 61.272 62.100 -0.073 0.000 1.290 102 T CB 0.689 69.559 68.868 0.004 0.000 1.018 102 T HN 0.659 nan 8.240 nan 0.000 0.527 103 K N 1.876 122.230 120.400 -0.077 0.000 2.401 103 K HA 0.110 4.430 4.320 -0.000 0.000 0.267 103 K C -0.109 176.411 176.600 -0.133 0.000 1.140 103 K CA 0.143 56.370 56.287 -0.101 0.000 1.199 103 K CB -0.366 32.093 32.500 -0.070 0.000 0.822 103 K HN 0.322 nan 8.250 nan 0.000 0.488 104 V N 3.124 122.917 119.914 -0.202 0.000 2.311 104 V HA 0.131 4.251 4.120 -0.000 0.000 0.275 104 V C -0.046 175.746 176.094 -0.502 0.000 1.022 104 V CA -0.824 61.345 62.300 -0.219 0.000 0.830 104 V CB 0.956 32.725 31.823 -0.091 0.000 1.012 104 V HN 0.666 nan 8.190 nan 0.000 0.452 105 E N 6.121 126.146 120.200 -0.291 0.000 2.109 105 E HA 0.600 4.950 4.350 -0.000 0.000 0.278 105 E C -1.005 175.764 176.600 0.283 0.000 0.954 105 E CA -0.151 56.197 56.400 -0.087 0.000 0.779 105 E CB 0.841 30.616 29.700 0.126 0.000 1.093 105 E HN 0.481 nan 8.360 nan 0.000 0.401 106 I N 0.000 121.020 120.570 0.749 0.000 2.984 106 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 106 I CA 0.000 61.546 61.300 0.410 0.000 1.566 106 I CB 0.000 38.190 38.000 0.316 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494