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 1tcw_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWRRPV VTAHIEGQPV EVLLDTGADD SIVTGIELGP HYTPKIVGGI DATA SEQUENCE GGFINTKEYK NVKIEVLGKR IKGTIMTGDT PINIFGRNLL TALGMSLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.199 177.300 -0.168 0.000 1.155 1 P CA 0.000 63.014 63.100 -0.143 0.000 0.800 1 P CB 0.000 31.534 31.700 -0.276 0.000 0.726 2 Q N 0.280 119.913 119.800 -0.278 0.000 2.330 2 Q HA 0.610 4.950 4.340 -0.000 0.000 0.269 2 Q C -1.696 174.108 176.000 -0.326 0.000 1.022 2 Q CA -0.473 55.231 55.803 -0.165 0.000 0.796 2 Q CB 1.214 29.910 28.738 -0.070 0.000 1.271 2 Q HN 0.301 nan 8.270 nan 0.000 0.450 3 F N 1.987 121.951 119.950 0.022 0.000 2.388 3 F HA 0.201 4.728 4.527 0.000 0.000 0.358 3 F C 1.167 176.976 175.800 0.014 0.000 1.122 3 F CA -0.394 57.620 58.000 0.023 0.000 1.056 3 F CB 1.873 40.879 39.000 0.011 0.000 1.155 3 F HN 0.678 nan 8.300 nan 0.000 0.461 4 S N 2.050 117.848 115.700 0.164 0.000 2.562 4 S HA 0.051 4.521 4.470 -0.000 0.000 0.221 4 S C 0.890 175.449 174.600 -0.068 0.000 0.975 4 S CA -0.025 58.233 58.200 0.098 0.000 0.918 4 S CB -0.189 63.157 63.200 0.244 0.000 0.772 4 S HN 0.596 nan 8.310 nan 0.000 0.531 5 L N -1.683 119.549 121.223 0.015 0.000 4.496 5 L HA -0.166 4.174 4.340 -0.000 0.000 0.419 5 L C 0.545 177.334 176.870 -0.135 0.000 1.139 5 L CA 0.559 55.348 54.840 -0.086 0.000 0.975 5 L CB -2.702 39.255 42.059 -0.170 0.000 2.099 5 L HN 0.591 nan 8.230 nan 0.000 0.818 6 W N -0.035 121.292 121.300 0.045 0.000 2.737 6 W HA 0.144 4.804 4.660 -0.000 0.000 0.262 6 W C 1.557 178.094 176.519 0.029 0.000 1.282 6 W CA 0.094 57.457 57.345 0.030 0.000 1.386 6 W CB 0.199 29.673 29.460 0.024 0.000 1.099 6 W HN 0.131 nan 8.180 nan 0.000 0.621 7 R N 0.193 120.835 120.500 0.235 0.000 2.919 7 R HA 0.525 4.865 4.340 -0.000 0.000 0.260 7 R C -0.244 176.116 176.300 0.101 0.000 1.067 7 R CA -1.214 54.976 56.100 0.149 0.000 1.003 7 R CB 0.913 31.295 30.300 0.137 0.000 1.192 7 R HN -0.275 nan 8.270 nan 0.000 0.488 8 R N 2.159 122.695 120.500 0.060 0.000 2.401 8 R HA 0.134 4.474 4.340 -0.000 0.000 0.299 8 R C -1.958 174.346 176.300 0.008 0.000 1.064 8 R CA -1.459 54.651 56.100 0.017 0.000 1.000 8 R CB 0.132 30.430 30.300 -0.004 0.000 0.973 8 R HN 0.370 nan 8.270 nan 0.000 0.438 9 P HA 0.031 nan 4.420 nan 0.000 0.259 9 P C -0.473 176.697 177.300 -0.217 0.000 1.635 9 P CA 0.098 63.094 63.100 -0.174 0.000 1.199 9 P CB 0.282 31.716 31.700 -0.443 0.000 1.850 10 V N 4.486 124.349 119.914 -0.086 0.000 2.407 10 V HA 0.294 4.414 4.120 -0.000 0.000 0.278 10 V C 0.515 176.575 176.094 -0.057 0.000 1.037 10 V CA -0.491 61.754 62.300 -0.093 0.000 0.900 10 V CB 2.067 33.860 31.823 -0.050 0.000 0.983 10 V HN 0.197 nan 8.190 nan 0.000 0.459 11 V N 3.802 123.644 119.914 -0.121 0.000 2.962 11 V HA 0.496 4.616 4.120 -0.000 0.000 0.313 11 V C 0.025 176.045 176.094 -0.124 0.000 1.099 11 V CA -0.444 61.814 62.300 -0.069 0.000 0.971 11 V CB 3.032 34.799 31.823 -0.094 0.000 1.028 11 V HN 0.903 nan 8.190 nan 0.000 0.430 12 T N 4.040 118.551 114.554 -0.073 0.000 2.771 12 T HA 0.720 5.070 4.350 -0.000 0.000 0.291 12 T C -0.070 174.568 174.700 -0.103 0.000 0.954 12 T CA 0.012 62.048 62.100 -0.106 0.000 1.045 12 T CB 1.212 70.046 68.868 -0.057 0.000 0.917 12 T HN 0.947 nan 8.240 nan 0.000 0.484 13 A N 3.160 125.873 122.820 -0.177 0.000 2.386 13 A HA 0.771 5.091 4.320 -0.000 0.000 0.308 13 A C -1.202 176.319 177.584 -0.104 0.000 1.128 13 A CA -0.784 51.205 52.037 -0.079 0.000 0.789 13 A CB 0.921 19.801 19.000 -0.201 0.000 1.325 13 A HN 0.897 nan 8.150 nan 0.000 0.437 14 H N -0.214 118.883 119.070 0.045 0.000 2.589 14 H HA 0.558 5.114 4.556 -0.000 0.000 0.335 14 H C -1.019 174.351 175.328 0.070 0.000 1.019 14 H CA -0.070 56.001 56.048 0.039 0.000 1.213 14 H CB 1.264 31.044 29.762 0.030 0.000 1.472 14 H HN 0.465 nan 8.280 nan 0.000 0.508 15 I N 2.634 123.274 120.570 0.117 0.000 2.354 15 I HA 0.106 4.276 4.170 -0.000 0.000 0.286 15 I C 0.051 176.206 176.117 0.064 0.000 1.007 15 I CA -0.525 60.834 61.300 0.098 0.000 1.167 15 I CB 1.158 39.204 38.000 0.076 0.000 1.320 15 I HN 0.706 nan 8.210 nan 0.000 0.458 16 E N 5.097 125.334 120.200 0.062 0.000 2.197 16 E HA -0.266 4.084 4.350 -0.000 0.000 0.184 16 E C 1.181 177.813 176.600 0.055 0.000 1.439 16 E CA 1.071 57.495 56.400 0.041 0.000 0.688 16 E CB -0.956 28.746 29.700 0.003 0.000 1.090 16 E HN 1.045 nan 8.360 nan 0.000 0.341 17 G N 0.516 109.375 108.800 0.098 0.000 2.480 17 G HA2 -0.480 3.480 3.960 -0.000 0.000 0.246 17 G HA3 -0.480 3.480 3.960 -0.000 0.000 0.246 17 G C 0.428 175.435 174.900 0.178 0.000 1.073 17 G CA 0.649 45.831 45.100 0.136 0.000 0.643 17 G HN 0.505 nan 8.290 nan 0.000 0.525 18 Q N 2.329 122.174 119.800 0.075 0.000 2.300 18 Q HA 0.383 4.723 4.340 -0.000 0.000 0.280 18 Q C -1.941 173.990 176.000 -0.116 0.000 1.033 18 Q CA -0.695 55.112 55.803 0.006 0.000 0.903 18 Q CB 0.967 29.690 28.738 -0.025 0.000 1.195 18 Q HN 0.394 nan 8.270 nan 0.000 0.386 19 P HA 0.074 nan 4.420 nan 0.000 0.282 19 P C -1.250 175.880 177.300 -0.284 0.000 1.274 19 P CA -0.069 62.706 63.100 -0.541 0.000 0.770 19 P CB 0.781 32.225 31.700 -0.426 0.000 0.867 20 V N 1.676 121.430 119.914 -0.267 0.000 2.925 20 V HA 0.468 4.588 4.120 -0.000 0.000 0.311 20 V C -0.039 175.937 176.094 -0.197 0.000 1.104 20 V CA -1.036 61.158 62.300 -0.177 0.000 0.954 20 V CB 2.416 34.162 31.823 -0.129 0.000 1.022 20 V HN 0.380 nan 8.190 nan 0.000 0.427 21 E N 1.201 121.304 120.200 -0.163 0.000 2.249 21 E HA 0.694 5.044 4.350 -0.000 0.000 0.280 21 E C -1.282 175.192 176.600 -0.210 0.000 1.016 21 E CA -0.447 55.851 56.400 -0.169 0.000 0.830 21 E CB 2.610 32.243 29.700 -0.112 0.000 1.081 21 E HN 0.467 nan 8.360 nan 0.000 0.395 22 V N 3.841 123.579 119.914 -0.293 0.000 3.007 22 V HA 0.348 4.468 4.120 -0.000 0.000 0.311 22 V C -0.993 174.937 176.094 -0.273 0.000 1.120 22 V CA -0.842 61.258 62.300 -0.332 0.000 0.980 22 V CB 2.442 33.862 31.823 -0.673 0.000 1.033 22 V HN 0.561 nan 8.190 nan 0.000 0.429 23 L N 4.771 125.886 121.223 -0.179 0.000 2.289 23 L HA 0.499 4.839 4.340 -0.000 0.000 0.285 23 L C -1.117 175.680 176.870 -0.122 0.000 1.049 23 L CA -0.820 53.935 54.840 -0.141 0.000 0.804 23 L CB 1.359 43.366 42.059 -0.086 0.000 1.195 23 L HN 0.504 nan 8.230 nan 0.000 0.428 24 L N 4.883 126.004 121.223 -0.170 0.000 2.312 24 L HA 0.275 4.615 4.340 -0.000 0.000 0.287 24 L C -0.152 176.660 176.870 -0.096 0.000 1.091 24 L CA 0.217 54.975 54.840 -0.135 0.000 0.846 24 L CB 0.117 41.997 42.059 -0.299 0.000 1.219 24 L HN 0.447 nan 8.230 nan 0.000 0.439 25 D N 1.427 121.811 120.400 -0.028 0.000 2.412 25 D HA 0.149 4.789 4.640 -0.000 0.000 0.224 25 D C 1.243 177.534 176.300 -0.015 0.000 1.093 25 D CA -0.064 53.922 54.000 -0.023 0.000 0.850 25 D CB 1.280 42.077 40.800 -0.005 0.000 1.046 25 D HN 0.613 nan 8.370 nan 0.000 0.507 26 T N -0.194 114.345 114.554 -0.025 0.000 3.055 26 T HA 0.042 4.392 4.350 -0.000 0.000 0.265 26 T C 1.612 176.303 174.700 -0.015 0.000 1.111 26 T CA 0.427 62.517 62.100 -0.017 0.000 1.118 26 T CB 0.147 69.003 68.868 -0.020 0.000 0.909 26 T HN 0.299 nan 8.240 nan 0.000 0.501 27 G N 0.537 109.326 108.800 -0.019 0.000 3.141 27 G HA2 0.544 4.504 3.960 -0.000 0.000 0.218 27 G HA3 0.544 4.504 3.960 -0.000 0.000 0.218 27 G C 0.313 175.204 174.900 -0.015 0.000 1.170 27 G CA -0.001 45.088 45.100 -0.019 0.000 0.769 27 G HN 0.805 nan 8.290 nan 0.000 0.546 28 A N 0.036 122.851 122.820 -0.008 0.000 2.342 28 A HA 0.584 4.903 4.320 -0.000 0.000 0.323 28 A C 0.411 177.994 177.584 -0.001 0.000 1.125 28 A CA -0.514 51.521 52.037 -0.003 0.000 0.785 28 A CB 1.239 20.242 19.000 0.006 0.000 1.221 28 A HN 0.007 nan 8.150 nan 0.000 0.463 29 D N 0.622 121.022 120.400 -0.001 0.000 2.194 29 D HA 0.002 4.642 4.640 -0.000 0.000 0.204 29 D C 0.157 176.454 176.300 -0.005 0.000 0.964 29 D CA 1.471 55.470 54.000 -0.002 0.000 0.846 29 D CB 0.303 41.104 40.800 0.003 0.000 0.962 29 D HN 0.650 nan 8.370 nan 0.000 0.490 30 D N -0.774 119.626 120.400 0.001 0.000 2.578 30 D HA 0.371 5.011 4.640 -0.000 0.000 0.253 30 D C -0.626 175.676 176.300 0.003 0.000 1.101 30 D CA -0.498 53.500 54.000 -0.002 0.000 1.086 30 D CB 1.735 42.541 40.800 0.011 0.000 1.284 30 D HN -0.284 nan 8.370 nan 0.000 0.605 31 S N 0.603 116.301 115.700 -0.005 0.000 2.596 31 S HA 0.430 4.900 4.470 -0.000 0.000 0.318 31 S C -0.269 174.370 174.600 0.065 0.000 1.097 31 S CA -0.701 57.519 58.200 0.033 0.000 1.080 31 S CB 0.668 63.794 63.200 -0.123 0.000 0.991 31 S HN 0.223 nan 8.310 nan 0.000 0.471 32 I N 3.527 124.150 120.570 0.089 0.000 2.378 32 I HA 0.586 4.755 4.170 -0.000 0.000 0.291 32 I C -0.254 175.914 176.117 0.086 0.000 0.992 32 I CA -0.689 60.656 61.300 0.075 0.000 1.154 32 I CB 1.086 39.116 38.000 0.050 0.000 1.315 32 I HN 0.266 nan 8.210 nan 0.000 0.448 33 V N 4.371 124.332 119.914 0.079 0.000 3.102 33 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 33 V C -0.040 176.071 176.094 0.029 0.000 1.135 33 V CA -0.445 61.890 62.300 0.059 0.000 1.022 33 V CB 2.807 34.682 31.823 0.087 0.000 1.056 33 V HN 0.896 nan 8.190 nan 0.000 0.436 34 T N -0.092 114.467 114.554 0.008 0.000 2.887 34 T HA 0.636 4.986 4.350 -0.000 0.000 0.292 34 T C 0.597 175.288 174.700 -0.016 0.000 1.087 34 T CA 0.734 62.832 62.100 -0.004 0.000 1.009 34 T CB 1.392 70.256 68.868 -0.006 0.000 1.203 34 T HN 2.017 nan 8.240 nan 0.000 0.518 35 G N 1.188 109.975 108.800 -0.022 0.000 2.176 35 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.253 35 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.253 35 G C 0.143 175.021 174.900 -0.037 0.000 0.979 35 G CA 0.320 45.403 45.100 -0.028 0.000 0.641 35 G HN 1.268 nan 8.290 nan 0.000 0.530 36 I N -1.325 119.218 120.570 -0.045 0.000 2.646 36 I HA 0.775 4.945 4.170 -0.000 0.000 0.299 36 I C -0.287 175.779 176.117 -0.085 0.000 1.036 36 I CA -1.737 59.525 61.300 -0.062 0.000 1.074 36 I CB 1.783 39.741 38.000 -0.071 0.000 1.258 36 I HN 0.258 nan 8.210 nan 0.000 0.430 37 E N 5.341 125.489 120.200 -0.086 0.000 2.092 37 E HA 0.312 4.662 4.350 -0.000 0.000 0.271 37 E C -0.836 175.676 176.600 -0.147 0.000 0.919 37 E CA -0.694 55.652 56.400 -0.089 0.000 0.760 37 E CB 2.474 32.146 29.700 -0.047 0.000 1.106 37 E HN 0.546 nan 8.360 nan 0.000 0.408 38 L N 2.389 123.448 121.223 -0.273 0.000 2.693 38 L HA 0.322 4.662 4.340 -0.000 0.000 0.235 38 L C 0.699 177.462 176.870 -0.178 0.000 1.127 38 L CA 0.912 55.505 54.840 -0.413 0.000 0.914 38 L CB 0.028 41.479 42.059 -1.012 0.000 1.193 38 L HN 0.960 nan 8.230 nan 0.000 0.502 39 G N 0.017 108.826 108.800 0.016 0.000 2.479 39 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.686 39 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.686 39 G C -2.371 172.676 174.900 0.245 0.000 1.295 39 G CA -0.265 44.897 45.100 0.103 0.000 0.922 39 G HN -0.108 nan 8.290 nan 0.000 0.582 40 P HA 0.184 nan 4.420 nan 0.000 0.253 40 P C -0.407 176.808 177.300 -0.143 0.000 1.508 40 P CA 0.415 63.516 63.100 0.001 0.000 0.883 40 P CB -0.132 31.469 31.700 -0.165 0.000 1.519 41 H N 0.678 119.888 119.070 0.234 0.000 2.423 41 H HA 0.249 4.804 4.556 -0.000 0.000 0.237 41 H C -0.237 175.051 175.328 -0.067 0.000 1.391 41 H CA -0.635 55.423 56.048 0.017 0.000 1.453 41 H CB -0.117 29.686 29.762 0.067 0.000 1.484 41 H HN 0.215 nan 8.280 nan 0.000 0.505 42 Y N -1.305 118.894 120.300 -0.168 0.000 2.633 42 Y HA 0.733 5.283 4.550 -0.000 0.000 0.339 42 Y C -0.300 175.473 175.900 -0.212 0.000 1.045 42 Y CA -1.365 56.473 58.100 -0.437 0.000 1.098 42 Y CB 0.893 38.886 38.460 -0.777 0.000 1.296 42 Y HN -0.051 nan 8.280 nan 0.000 0.494 43 T N 3.930 118.459 114.554 -0.041 0.000 2.792 43 T HA 0.422 4.771 4.350 -0.000 0.000 0.280 43 T C -2.905 171.858 174.700 0.105 0.000 0.990 43 T CA -1.575 60.508 62.100 -0.029 0.000 0.960 43 T CB 1.380 70.227 68.868 -0.036 0.000 0.939 43 T HN 0.435 nan 8.240 nan 0.000 0.439 44 P HA 0.417 nan 4.420 nan 0.000 0.276 44 P C -0.853 176.483 177.300 0.060 0.000 1.230 44 P CA -0.612 62.575 63.100 0.144 0.000 0.776 44 P CB 0.942 32.732 31.700 0.150 0.000 0.888 45 K N 2.337 122.764 120.400 0.045 0.000 2.430 45 K HA 0.660 4.980 4.320 -0.000 0.000 0.268 45 K C -0.750 175.871 176.600 0.036 0.000 1.043 45 K CA -0.960 55.346 56.287 0.032 0.000 0.899 45 K CB 1.981 34.501 32.500 0.032 0.000 1.472 45 K HN 0.504 nan 8.250 nan 0.000 0.451 46 I N 0.613 121.209 120.570 0.043 0.000 2.571 46 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 46 I C -1.254 174.939 176.117 0.127 0.000 1.115 46 I CA -0.797 60.545 61.300 0.071 0.000 1.045 46 I CB 1.664 39.677 38.000 0.022 0.000 1.238 46 I HN 0.420 nan 8.210 nan 0.000 0.424 47 V N 3.704 123.717 119.914 0.166 0.000 3.001 47 V HA 1.043 5.163 4.120 -0.000 0.000 0.314 47 V C -0.041 176.167 176.094 0.190 0.000 1.099 47 V CA -0.240 62.162 62.300 0.169 0.000 0.989 47 V CB 1.292 33.164 31.823 0.080 0.000 1.040 47 V HN 0.793 nan 8.190 nan 0.000 0.434 48 G N -0.588 108.243 108.800 0.052 0.000 2.568 48 G HA2 0.931 4.891 3.960 -0.000 0.000 0.313 48 G HA3 0.931 4.891 3.960 -0.000 0.000 0.313 48 G C -0.282 174.472 174.900 -0.244 0.000 1.227 48 G CA -0.361 44.548 45.100 -0.318 0.000 0.979 48 G HN 1.657 nan 8.290 nan 0.000 0.486 49 G N -1.353 107.256 108.800 -0.317 0.000 2.500 49 G HA2 0.402 4.362 3.960 -0.000 0.000 0.299 49 G HA3 0.402 4.362 3.960 -0.000 0.000 0.299 49 G C -1.150 173.641 174.900 -0.182 0.000 1.242 49 G CA -0.928 44.061 45.100 -0.186 0.000 0.859 49 G HN 0.682 nan 8.290 nan 0.000 0.481 50 I N 1.928 122.429 120.570 -0.115 0.000 2.517 50 I HA 0.350 4.520 4.170 -0.000 0.000 0.285 50 I C 1.460 177.524 176.117 -0.089 0.000 1.106 50 I CA 1.962 63.206 61.300 -0.092 0.000 1.402 50 I CB 0.683 38.646 38.000 -0.060 0.000 1.399 50 I HN 1.330 nan 8.210 nan 0.000 0.535 51 G N 3.806 112.551 108.800 -0.092 0.000 2.238 51 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.217 51 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.217 51 G C 0.397 175.252 174.900 -0.076 0.000 0.996 51 G CA -0.250 44.810 45.100 -0.067 0.000 0.632 51 G HN 1.409 nan 8.290 nan 0.000 0.503 52 G N -1.378 107.326 108.800 -0.161 0.000 2.343 52 G HA2 0.455 4.415 3.960 -0.000 0.000 0.465 52 G HA3 0.455 4.415 3.960 -0.000 0.000 0.465 52 G C -0.471 174.291 174.900 -0.230 0.000 1.282 52 G CA -0.256 44.740 45.100 -0.173 0.000 0.996 52 G HN 0.977 nan 8.290 nan 0.000 0.521 53 F N -0.580 119.370 119.950 0.000 0.000 2.370 53 F HA 0.819 5.346 4.527 0.000 0.000 0.324 53 F C 0.903 176.703 175.800 0.001 0.000 1.116 53 F CA -0.292 57.709 58.000 0.001 0.000 1.123 53 F CB 1.469 40.470 39.000 0.001 0.000 1.238 53 F HN 0.453 nan 8.300 nan 0.000 0.536 54 I N 1.101 121.793 120.570 0.202 0.000 2.722 54 I HA 0.246 4.416 4.170 -0.000 0.000 0.295 54 I C -1.082 175.091 176.117 0.093 0.000 1.161 54 I CA -0.385 60.979 61.300 0.107 0.000 1.032 54 I CB 1.982 40.018 38.000 0.060 0.000 1.244 54 I HN 0.519 nan 8.210 nan 0.000 0.421 55 N N 2.674 121.409 118.700 0.059 0.000 2.499 55 N HA 0.521 5.261 4.740 -0.000 0.000 0.281 55 N C -0.979 174.544 175.510 0.022 0.000 1.098 55 N CA -0.037 53.036 53.050 0.039 0.000 0.979 55 N CB 1.187 39.689 38.487 0.024 0.000 1.121 55 N HN 0.473 nan 8.380 nan 0.000 0.466 56 T N 1.307 115.873 114.554 0.020 0.000 2.930 56 T HA 0.418 4.768 4.350 -0.000 0.000 0.290 56 T C -0.987 173.697 174.700 -0.026 0.000 1.052 56 T CA -0.696 61.408 62.100 0.006 0.000 1.017 56 T CB 0.945 69.832 68.868 0.030 0.000 1.137 56 T HN 0.257 nan 8.240 nan 0.000 0.511 57 K N 2.367 122.729 120.400 -0.064 0.000 2.507 57 K HA 0.312 4.632 4.320 -0.000 0.000 0.253 57 K C -0.669 175.864 176.600 -0.111 0.000 0.969 57 K CA -0.482 55.692 56.287 -0.188 0.000 0.908 57 K CB 1.824 34.046 32.500 -0.464 0.000 1.127 57 K HN 0.521 nan 8.250 nan 0.000 0.437 58 E N 2.823 122.963 120.200 -0.099 0.000 2.283 58 E HA 0.191 4.541 4.350 -0.000 0.000 0.278 58 E C -1.293 175.178 176.600 -0.214 0.000 1.027 58 E CA -0.499 55.868 56.400 -0.054 0.000 0.843 58 E CB 0.686 30.381 29.700 -0.009 0.000 1.062 58 E HN 0.353 nan 8.360 nan 0.000 0.401 59 Y N 2.968 123.317 120.300 0.081 0.000 2.346 59 Y HA 0.306 4.856 4.550 -0.000 0.000 0.332 59 Y C 0.134 176.061 175.900 0.044 0.000 0.985 59 Y CA -1.055 57.094 58.100 0.082 0.000 1.112 59 Y CB 1.368 39.874 38.460 0.076 0.000 1.170 59 Y HN 0.237 nan 8.280 nan 0.000 0.447 60 K N 1.273 121.770 120.400 0.162 0.000 2.132 60 K HA 0.302 4.622 4.320 -0.000 0.000 0.241 60 K C -0.122 176.533 176.600 0.091 0.000 1.000 60 K CA -0.950 55.392 56.287 0.090 0.000 0.911 60 K CB 0.797 33.328 32.500 0.051 0.000 1.093 60 K HN 0.718 nan 8.250 nan 0.000 0.460 61 N N -0.671 118.060 118.700 0.052 0.000 2.688 61 N HA -0.164 4.576 4.740 -0.000 0.000 0.258 61 N C -1.174 174.365 175.510 0.048 0.000 1.016 61 N CA 0.379 53.454 53.050 0.041 0.000 0.747 61 N CB -1.126 37.383 38.487 0.037 0.000 0.895 61 N HN 0.209 nan 8.380 nan 0.000 0.543 62 V N 0.079 120.017 119.914 0.041 0.000 2.427 62 V HA 0.213 4.333 4.120 -0.000 0.000 0.286 62 V C 0.838 176.945 176.094 0.022 0.000 1.034 62 V CA -0.820 61.500 62.300 0.033 0.000 0.893 62 V CB 1.878 33.720 31.823 0.031 0.000 0.982 62 V HN 0.208 nan 8.190 nan 0.000 0.452 63 K N 4.580 124.997 120.400 0.028 0.000 2.383 63 K HA 0.478 4.798 4.320 -0.000 0.000 0.286 63 K C -1.060 175.571 176.600 0.052 0.000 1.051 63 K CA -0.050 56.258 56.287 0.034 0.000 0.974 63 K CB 0.238 32.758 32.500 0.033 0.000 0.968 63 K HN 0.580 nan 8.250 nan 0.000 0.475 64 I N 3.925 124.531 120.570 0.060 0.000 2.498 64 I HA 0.192 4.361 4.170 -0.000 0.000 0.290 64 I C -0.939 175.251 176.117 0.122 0.000 1.032 64 I CA -0.668 60.696 61.300 0.108 0.000 1.073 64 I CB 2.250 40.294 38.000 0.075 0.000 1.251 64 I HN 0.559 nan 8.210 nan 0.000 0.426 65 E N 5.500 125.800 120.200 0.166 0.000 2.185 65 E HA 0.648 4.998 4.350 -0.000 0.000 0.261 65 E C -1.333 175.383 176.600 0.192 0.000 0.879 65 E CA -0.533 55.953 56.400 0.144 0.000 0.756 65 E CB 2.975 32.738 29.700 0.105 0.000 1.152 65 E HN 0.247 nan 8.360 nan 0.000 0.416 66 V N 4.849 124.870 119.914 0.178 0.000 2.891 66 V HA 0.254 4.374 4.120 -0.000 0.000 0.304 66 V C -0.780 175.398 176.094 0.140 0.000 1.171 66 V CA -0.768 61.636 62.300 0.173 0.000 0.943 66 V CB 1.285 33.268 31.823 0.266 0.000 1.037 66 V HN 0.820 nan 8.190 nan 0.000 0.427 67 L N 6.485 127.781 121.223 0.121 0.000 3.742 67 L HA -0.181 4.159 4.340 -0.000 0.000 0.431 67 L C 1.426 178.349 176.870 0.088 0.000 1.220 67 L CA 1.274 56.183 54.840 0.115 0.000 0.863 67 L CB -1.371 40.779 42.059 0.151 0.000 1.751 67 L HN 1.572 nan 8.230 nan 0.000 0.922 68 G N -2.454 106.389 108.800 0.072 0.000 2.179 68 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 68 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 68 G C 0.516 175.447 174.900 0.051 0.000 0.977 68 G CA 0.674 45.805 45.100 0.051 0.000 0.641 68 G HN 0.304 nan 8.290 nan 0.000 0.533 69 K N -0.455 119.984 120.400 0.066 0.000 2.258 69 K HA 0.794 5.114 4.320 -0.000 0.000 0.236 69 K C -0.042 176.595 176.600 0.063 0.000 1.008 69 K CA -0.991 55.332 56.287 0.059 0.000 0.869 69 K CB 1.907 34.448 32.500 0.068 0.000 1.171 69 K HN 0.328 nan 8.250 nan 0.000 0.447 70 R N 1.133 121.663 120.500 0.050 0.000 2.533 70 R HA 0.502 4.842 4.340 -0.000 0.000 0.288 70 R C -1.122 175.201 176.300 0.037 0.000 1.039 70 R CA -0.438 55.690 56.100 0.047 0.000 0.909 70 R CB 0.473 30.792 30.300 0.032 0.000 1.195 70 R HN 0.687 nan 8.270 nan 0.000 0.438 71 I N -0.986 119.605 120.570 0.036 0.000 3.174 71 I HA 0.672 4.842 4.170 -0.000 0.000 0.313 71 I C -1.135 174.987 176.117 0.009 0.000 1.155 71 I CA -1.347 59.962 61.300 0.016 0.000 0.977 71 I CB 2.560 40.560 38.000 -0.000 0.000 1.248 71 I HN 0.462 nan 8.210 nan 0.000 0.453 72 K N 0.700 121.098 120.400 -0.004 0.000 2.324 72 K HA 0.856 5.176 4.320 -0.000 0.000 0.253 72 K C -0.674 175.912 176.600 -0.023 0.000 0.932 72 K CA -0.345 55.940 56.287 -0.004 0.000 0.799 72 K CB 2.174 34.677 32.500 0.004 0.000 1.154 72 K HN 1.034 nan 8.250 nan 0.000 0.425 73 G N 0.438 109.221 108.800 -0.029 0.000 2.488 73 G HA2 0.228 4.188 3.960 -0.000 0.000 0.301 73 G HA3 0.228 4.188 3.960 -0.000 0.000 0.301 73 G C -1.431 173.450 174.900 -0.032 0.000 1.339 73 G CA -0.717 44.354 45.100 -0.048 0.000 0.803 73 G HN 0.393 nan 8.290 nan 0.000 0.482 74 T N 1.127 115.659 114.554 -0.035 0.000 2.743 74 T HA 0.540 4.890 4.350 -0.000 0.000 0.293 74 T C 0.358 175.055 174.700 -0.005 0.000 0.945 74 T CA 0.103 62.206 62.100 0.004 0.000 1.030 74 T CB 0.201 69.073 68.868 0.007 0.000 0.912 74 T HN 0.714 nan 8.240 nan 0.000 0.483 75 I N 0.420 121.025 120.570 0.059 0.000 2.646 75 I HA 0.721 4.891 4.170 -0.000 0.000 0.299 75 I C -0.672 175.538 176.117 0.155 0.000 1.036 75 I CA -1.363 59.972 61.300 0.058 0.000 1.074 75 I CB 1.929 39.957 38.000 0.047 0.000 1.258 75 I HN 0.411 nan 8.210 nan 0.000 0.430 76 M N 4.252 123.924 119.600 0.121 0.000 2.364 76 M HA 0.454 4.934 4.480 -0.000 0.000 0.334 76 M C -0.323 176.056 176.300 0.132 0.000 1.107 76 M CA -0.539 54.844 55.300 0.139 0.000 0.988 76 M CB 2.366 35.012 32.600 0.076 0.000 1.673 76 M HN 0.821 nan 8.290 nan 0.000 0.441 77 T N -0.138 114.510 114.554 0.156 0.000 2.888 77 T HA 0.963 5.313 4.350 -0.000 0.000 0.284 77 T C -0.138 174.587 174.700 0.041 0.000 1.017 77 T CA -0.568 61.586 62.100 0.091 0.000 1.022 77 T CB 2.009 70.935 68.868 0.097 0.000 1.013 77 T HN 0.942 nan 8.240 nan 0.000 0.465 78 G N 0.959 109.771 108.800 0.019 0.000 2.428 78 G HA2 0.431 4.391 3.960 -0.000 0.000 0.304 78 G HA3 0.431 4.391 3.960 -0.000 0.000 0.304 78 G C -1.934 172.968 174.900 0.004 0.000 1.303 78 G CA -0.912 44.191 45.100 0.004 0.000 0.825 78 G HN 0.624 nan 8.290 nan 0.000 0.484 79 D N 1.038 121.440 120.400 0.003 0.000 2.558 79 D HA 0.449 5.089 4.640 -0.000 0.000 0.221 79 D C 0.142 176.445 176.300 0.005 0.000 1.143 79 D CA 0.352 54.354 54.000 0.002 0.000 1.010 79 D CB 1.087 41.888 40.800 0.002 0.000 1.068 79 D HN 0.363 nan 8.370 nan 0.000 0.511 80 T N 0.959 115.517 114.554 0.005 0.000 2.799 80 T HA 0.265 4.615 4.350 -0.000 0.000 0.286 80 T C -1.268 173.431 174.700 -0.002 0.000 0.973 80 T CA -2.043 60.060 62.100 0.004 0.000 1.035 80 T CB 1.229 70.104 68.868 0.011 0.000 0.932 80 T HN 0.081 nan 8.240 nan 0.000 0.469 81 P HA 0.139 nan 4.420 nan 0.000 0.225 81 P C -0.168 177.124 177.300 -0.013 0.000 1.156 81 P CA 0.570 63.665 63.100 -0.009 0.000 0.787 81 P CB 0.186 31.880 31.700 -0.010 0.000 0.802 82 I N -0.275 120.287 120.570 -0.013 0.000 2.582 82 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 82 I C -0.232 175.876 176.117 -0.014 0.000 1.066 82 I CA -1.092 60.197 61.300 -0.019 0.000 1.053 82 I CB 1.593 39.580 38.000 -0.022 0.000 1.241 82 I HN -0.326 nan 8.210 nan 0.000 0.421 83 N N 5.551 124.236 118.700 -0.024 0.000 2.488 83 N HA 0.570 5.310 4.740 -0.000 0.000 0.274 83 N C -0.905 174.597 175.510 -0.014 0.000 1.111 83 N CA 0.019 53.059 53.050 -0.016 0.000 0.974 83 N CB 1.502 39.961 38.487 -0.047 0.000 1.089 83 N HN 0.524 nan 8.380 nan 0.000 0.465 84 I N 1.829 122.428 120.570 0.049 0.000 2.647 84 I HA 0.351 4.521 4.170 -0.000 0.000 0.295 84 I C -1.227 175.044 176.117 0.256 0.000 1.078 84 I CA -0.693 60.656 61.300 0.083 0.000 1.048 84 I CB 1.798 39.826 38.000 0.047 0.000 1.239 84 I HN 0.202 nan 8.210 nan 0.000 0.421 85 F N 3.854 123.777 119.950 -0.044 0.000 2.427 85 F HA 0.599 5.126 4.527 -0.000 0.000 0.348 85 F C 0.636 176.412 175.800 -0.040 0.000 1.125 85 F CA -1.061 56.917 58.000 -0.037 0.000 0.989 85 F CB 1.552 40.525 39.000 -0.044 0.000 1.165 85 F HN 0.375 nan 8.300 nan 0.000 0.442 86 G N 3.371 112.223 108.800 0.086 0.000 2.568 86 G HA2 0.316 4.276 3.960 -0.000 0.000 0.293 86 G HA3 0.316 4.276 3.960 -0.000 0.000 0.293 86 G C 0.920 175.818 174.900 -0.002 0.000 1.347 86 G CA -0.626 44.491 45.100 0.029 0.000 1.039 86 G HN 0.595 nan 8.290 nan 0.000 0.523 87 R N 0.131 120.626 120.500 -0.008 0.000 2.127 87 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 87 R C 2.461 178.743 176.300 -0.029 0.000 1.134 87 R CA 1.514 57.606 56.100 -0.013 0.000 0.975 87 R CB -0.185 30.110 30.300 -0.009 0.000 0.865 87 R HN 0.699 nan 8.270 nan 0.000 0.447 88 N N 1.237 119.911 118.700 -0.043 0.000 2.149 88 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 88 N C 1.625 177.078 175.510 -0.094 0.000 1.019 88 N CA 1.559 54.574 53.050 -0.059 0.000 0.857 88 N CB -0.371 38.079 38.487 -0.061 0.000 0.997 88 N HN 0.288 nan 8.380 nan 0.000 0.426 89 L N -0.108 121.023 121.223 -0.153 0.000 2.298 89 L HA 0.172 4.512 4.340 -0.000 0.000 0.209 89 L C 2.487 179.299 176.870 -0.096 0.000 1.084 89 L CA 0.169 54.874 54.840 -0.225 0.000 0.816 89 L CB -0.163 41.540 42.059 -0.593 0.000 0.967 89 L HN 0.048 nan 8.230 nan 0.000 0.460 90 L N -0.235 120.969 121.223 -0.031 0.000 2.141 90 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 90 L C 2.734 179.610 176.870 0.011 0.000 1.094 90 L CA 1.706 56.557 54.840 0.020 0.000 0.763 90 L CB -0.857 41.217 42.059 0.026 0.000 0.908 90 L HN 0.411 nan 8.230 nan 0.000 0.437 91 T N -2.539 112.011 114.554 -0.006 0.000 2.867 91 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 91 T C 1.986 176.686 174.700 -0.001 0.000 1.057 91 T CA 0.819 62.918 62.100 -0.002 0.000 1.136 91 T CB -0.330 68.533 68.868 -0.008 0.000 0.874 91 T HN 0.300 nan 8.240 nan 0.000 0.466 92 A N 1.874 124.686 122.820 -0.014 0.000 1.933 92 A HA 0.167 4.487 4.320 -0.000 0.000 0.218 92 A C 2.272 179.861 177.584 0.008 0.000 1.175 92 A CA 1.166 53.197 52.037 -0.011 0.000 0.628 92 A CB -0.826 18.154 19.000 -0.033 0.000 0.814 92 A HN 0.583 nan 8.150 nan 0.000 0.444 93 L N -1.188 120.048 121.223 0.022 0.000 2.591 93 L HA 0.222 4.562 4.340 -0.000 0.000 0.228 93 L C 1.557 178.453 176.870 0.043 0.000 1.133 93 L CA 0.397 55.264 54.840 0.044 0.000 0.880 93 L CB -0.464 41.638 42.059 0.072 0.000 1.033 93 L HN 0.527 nan 8.230 nan 0.000 0.450 94 G N 0.603 109.423 108.800 0.032 0.000 2.198 94 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 94 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 94 G C 0.265 175.189 174.900 0.041 0.000 1.025 94 G CA 0.118 45.236 45.100 0.031 0.000 0.769 94 G HN 0.261 nan 8.290 nan 0.000 0.507 95 M N 0.233 119.862 119.600 0.048 0.000 2.227 95 M HA 0.566 5.046 4.480 -0.000 0.000 0.316 95 M C 0.856 177.182 176.300 0.045 0.000 1.144 95 M CA 0.480 55.816 55.300 0.061 0.000 1.121 95 M CB 1.409 34.053 32.600 0.072 0.000 1.440 95 M HN 0.770 nan 8.290 nan 0.000 0.473 96 S N 0.555 116.284 115.700 0.049 0.000 2.615 96 S HA 0.680 5.150 4.470 -0.000 0.000 0.269 96 S C -1.254 173.367 174.600 0.035 0.000 1.161 96 S CA -1.165 57.055 58.200 0.033 0.000 0.817 96 S CB 1.287 64.503 63.200 0.027 0.000 1.131 96 S HN 0.666 nan 8.310 nan 0.000 0.467 97 L N 1.849 123.084 121.223 0.021 0.000 2.295 97 L HA 0.582 4.922 4.340 -0.000 0.000 0.285 97 L C -0.480 176.398 176.870 0.013 0.000 1.035 97 L CA -0.556 54.293 54.840 0.016 0.000 0.806 97 L CB 1.198 43.259 42.059 0.002 0.000 1.214 97 L HN 0.688 nan 8.230 nan 0.000 0.426 98 N N 4.307 123.016 118.700 0.014 0.000 2.238 98 N HA 0.558 5.298 4.740 -0.000 0.000 0.302 98 N C -1.349 174.163 175.510 0.003 0.000 1.072 98 N CA -0.523 52.534 53.050 0.011 0.000 0.792 98 N CB 3.098 41.596 38.487 0.018 0.000 1.425 98 N HN 0.377 nan 8.380 nan 0.000 0.478 99 L N 0.000 121.224 121.223 0.001 0.000 2.949 99 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 99 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 99 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502