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 2ptu_1_C DATA FIRST_RESID 3 DATA SEQUENCE CPDSSEEVVG VSGKPVQLRP SNIQTKDVSV QWKKTXXXXX XKIEILNWYN DATA SEQUENCE DGPSWSNVSF SDIYGFDYGD FALSIKSAKL QDSGHYLLEI TNTGGKVCNK DATA SEQUENCE NFQLLILD 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.976 174.990 -0.023 0.000 1.270 3 C CA 0.000 59.007 59.018 -0.019 0.000 1.963 3 C CB 0.000 27.729 27.740 -0.019 0.000 2.134 4 P HA 0.456 nan 4.420 nan 0.000 0.196 4 P C -0.129 177.150 177.300 -0.034 0.000 1.166 4 P CA 0.979 64.061 63.100 -0.031 0.000 0.854 4 P CB -0.046 31.637 31.700 -0.028 0.000 0.701 5 D N -2.490 117.894 120.400 -0.028 0.000 10.579 5 D HA -0.091 4.553 4.640 0.006 0.000 0.361 5 D C 0.356 176.632 176.300 -0.039 0.000 3.052 5 D CA 1.023 55.007 54.000 -0.027 0.000 2.480 5 D CB -0.991 39.794 40.800 -0.025 0.000 1.162 5 D HN 0.417 nan 8.370 nan 0.000 0.997 6 S N -0.998 114.683 115.700 -0.032 0.000 2.301 6 S HA 0.633 5.107 4.470 0.006 0.000 0.245 6 S C 0.588 175.154 174.600 -0.056 0.000 1.191 6 S CA -0.014 58.170 58.200 -0.027 0.000 1.032 6 S CB 0.304 63.502 63.200 -0.003 0.000 1.104 6 S HN 0.501 nan 8.310 nan 0.000 0.453 7 S N 0.880 116.570 115.700 -0.016 0.000 2.572 7 S HA 0.234 4.708 4.470 0.006 0.000 0.267 7 S C -0.054 174.506 174.600 -0.067 0.000 1.361 7 S CA -0.057 58.136 58.200 -0.012 0.000 1.009 7 S CB -0.049 63.195 63.200 0.073 0.000 0.888 7 S HN 0.698 nan 8.310 nan 0.000 0.553 8 E N 0.840 120.997 120.200 -0.072 0.000 2.278 8 E HA 0.197 4.551 4.350 0.006 0.000 0.272 8 E C -1.292 175.379 176.600 0.120 0.000 0.890 8 E CA -0.546 55.844 56.400 -0.016 0.000 0.770 8 E CB 0.904 30.541 29.700 -0.105 0.000 1.212 8 E HN 0.417 nan 8.360 nan 0.000 0.415 9 E N 2.706 122.974 120.200 0.113 0.000 2.316 9 E HA 0.211 4.565 4.350 0.006 0.000 0.275 9 E C -0.829 175.862 176.600 0.151 0.000 1.029 9 E CA -0.203 56.278 56.400 0.135 0.000 0.871 9 E CB 1.577 31.334 29.700 0.096 0.000 1.022 9 E HN 0.319 nan 8.360 nan 0.000 0.418 10 V N 4.098 124.109 119.914 0.162 0.000 2.409 10 V HA 0.245 4.369 4.120 0.006 0.000 0.291 10 V C -0.010 176.131 176.094 0.078 0.000 1.020 10 V CA -0.867 61.504 62.300 0.119 0.000 0.848 10 V CB 1.788 33.675 31.823 0.107 0.000 0.990 10 V HN 0.331 nan 8.190 nan 0.000 0.430 11 V N 4.201 124.148 119.914 0.056 0.000 2.347 11 V HA 0.800 4.924 4.120 0.006 0.000 0.280 11 V C 0.756 176.863 176.094 0.022 0.000 1.021 11 V CA -0.067 62.258 62.300 0.041 0.000 0.847 11 V CB 1.337 33.184 31.823 0.039 0.000 0.990 11 V HN 0.973 nan 8.190 nan 0.000 0.444 12 G N 3.127 111.936 108.800 0.014 0.000 2.568 12 G HA2 0.664 4.628 3.960 0.006 0.000 0.313 12 G HA3 0.664 4.628 3.960 0.006 0.000 0.313 12 G C -1.173 173.727 174.900 0.000 0.000 1.227 12 G CA -0.661 44.438 45.100 -0.002 0.000 0.979 12 G HN 0.504 nan 8.290 nan 0.000 0.486 13 V N 0.614 120.523 119.914 -0.008 0.000 2.398 13 V HA 0.380 4.504 4.120 0.006 0.000 0.286 13 V C 0.875 176.962 176.094 -0.013 0.000 1.026 13 V CA -0.713 61.583 62.300 -0.007 0.000 0.868 13 V CB 1.295 33.113 31.823 -0.007 0.000 0.982 13 V HN 0.786 nan 8.190 nan 0.000 0.443 14 S N 3.714 119.408 115.700 -0.009 0.000 2.593 14 S HA 0.284 4.758 4.470 0.006 0.000 0.300 14 S C 1.381 175.969 174.600 -0.020 0.000 1.267 14 S CA 1.109 59.301 58.200 -0.014 0.000 1.065 14 S CB -0.069 63.126 63.200 -0.008 0.000 0.807 14 S HN 1.916 nan 8.310 nan 0.000 0.499 15 G N 3.633 112.416 108.800 -0.028 0.000 2.153 15 G HA2 -0.204 3.760 3.960 0.006 0.000 0.252 15 G HA3 -0.204 3.760 3.960 0.006 0.000 0.252 15 G C -0.015 174.865 174.900 -0.034 0.000 0.994 15 G CA 0.391 45.472 45.100 -0.032 0.000 0.698 15 G HN 0.607 nan 8.290 nan 0.000 0.521 16 K N 0.206 120.586 120.400 -0.035 0.000 2.281 16 K HA 0.544 4.868 4.320 0.006 0.000 0.242 16 K C -2.608 173.965 176.600 -0.046 0.000 0.971 16 K CA -2.035 54.231 56.287 -0.035 0.000 0.834 16 K CB 2.444 34.928 32.500 -0.026 0.000 1.181 16 K HN 0.020 nan 8.250 nan 0.000 0.435 17 P HA 0.110 nan 4.420 nan 0.000 0.271 17 P C -0.649 176.617 177.300 -0.056 0.000 1.216 17 P CA -0.285 62.782 63.100 -0.055 0.000 0.776 17 P CB 0.973 32.646 31.700 -0.045 0.000 0.881 18 V N 3.120 122.988 119.914 -0.077 0.000 2.760 18 V HA 0.366 4.490 4.120 0.006 0.000 0.309 18 V C -0.938 175.081 176.094 -0.126 0.000 1.077 18 V CA -0.654 61.594 62.300 -0.087 0.000 0.910 18 V CB 1.956 33.726 31.823 -0.089 0.000 1.008 18 V HN 0.584 nan 8.190 nan 0.000 0.424 19 Q N 5.346 125.076 119.800 -0.116 0.000 2.331 19 Q HA 0.589 4.933 4.340 0.006 0.000 0.267 19 Q C -1.511 174.373 176.000 -0.192 0.000 1.006 19 Q CA -0.731 54.982 55.803 -0.149 0.000 0.818 19 Q CB 1.784 30.471 28.738 -0.084 0.000 1.276 19 Q HN 0.840 nan 8.270 nan 0.000 0.450 20 L N 5.248 126.252 121.223 -0.365 0.000 2.312 20 L HA 0.438 4.782 4.340 0.006 0.000 0.287 20 L C -0.244 176.456 176.870 -0.283 0.000 1.091 20 L CA -0.283 54.223 54.840 -0.557 0.000 0.846 20 L CB -0.011 41.367 42.059 -1.134 0.000 1.219 20 L HN 0.463 nan 8.230 nan 0.000 0.439 21 R N 4.001 124.508 120.500 0.011 0.000 2.346 21 R HA 0.551 4.895 4.340 0.006 0.000 0.311 21 R C -2.517 174.024 176.300 0.401 0.000 0.983 21 R CA -1.777 54.427 56.100 0.174 0.000 0.880 21 R CB 0.846 31.215 30.300 0.114 0.000 1.100 21 R HN 0.288 nan 8.270 nan 0.000 0.453 22 P HA 0.254 nan 4.420 nan 0.000 0.290 22 P C -0.890 176.515 177.300 0.175 0.000 1.275 22 P CA -0.670 62.659 63.100 0.382 0.000 0.841 22 P CB 1.720 33.641 31.700 0.368 0.000 1.042 23 S N 0.788 116.554 115.700 0.111 0.000 2.532 23 S HA 0.370 4.844 4.470 0.006 0.000 0.301 23 S C -0.435 174.177 174.600 0.019 0.000 1.083 23 S CA -0.714 57.516 58.200 0.050 0.000 1.025 23 S CB 0.250 63.474 63.200 0.041 0.000 1.056 23 S HN 0.544 nan 8.310 nan 0.000 0.494 24 N N 0.695 119.394 118.700 -0.002 0.000 2.681 24 N HA -0.171 4.572 4.740 0.006 0.000 0.259 24 N C -0.732 174.766 175.510 -0.019 0.000 1.066 24 N CA 0.737 53.778 53.050 -0.015 0.000 0.717 24 N CB -1.416 37.064 38.487 -0.012 0.000 0.885 24 N HN 0.657 nan 8.380 nan 0.000 0.547 25 I N -3.649 116.900 120.570 -0.034 0.000 3.042 25 I HA 0.459 4.633 4.170 0.006 0.000 0.310 25 I C -0.365 175.707 176.117 -0.075 0.000 1.117 25 I CA -1.132 60.145 61.300 -0.037 0.000 1.003 25 I CB 2.030 40.020 38.000 -0.015 0.000 1.228 25 I HN 0.010 nan 8.210 nan 0.000 0.443 26 Q N 1.505 121.271 119.800 -0.057 0.000 2.257 26 Q HA 0.391 4.735 4.340 0.006 0.000 0.255 26 Q C -0.003 175.939 176.000 -0.096 0.000 0.920 26 Q CA -0.150 55.611 55.803 -0.071 0.000 0.927 26 Q CB 1.563 30.277 28.738 -0.039 0.000 1.229 26 Q HN 0.946 nan 8.270 nan 0.000 0.433 27 T N -0.056 114.389 114.554 -0.181 0.000 3.010 27 T HA 0.300 4.654 4.350 0.006 0.000 0.257 27 T C 0.091 174.746 174.700 -0.074 0.000 1.020 27 T CA -0.171 61.756 62.100 -0.289 0.000 0.938 27 T CB 0.373 68.894 68.868 -0.578 0.000 1.049 27 T HN 0.380 nan 8.240 nan 0.000 0.522 28 K N 1.616 121.972 120.400 -0.075 0.000 2.138 28 K HA 0.381 4.705 4.320 0.006 0.000 0.263 28 K C -0.776 175.773 176.600 -0.085 0.000 0.965 28 K CA -0.604 55.641 56.287 -0.071 0.000 0.868 28 K CB 0.983 33.451 32.500 -0.053 0.000 1.083 28 K HN 0.038 nan 8.250 nan 0.000 0.443 29 D N 0.453 120.785 120.400 -0.115 0.000 2.704 29 D HA -0.173 4.471 4.640 0.006 0.000 0.232 29 D C -0.679 175.532 176.300 -0.147 0.000 1.183 29 D CA 0.995 54.919 54.000 -0.127 0.000 0.647 29 D CB -0.738 40.013 40.800 -0.081 0.000 1.013 29 D HN 0.283 nan 8.370 nan 0.000 0.415 30 V N -3.216 116.572 119.914 -0.209 0.000 3.141 30 V HA 0.903 5.027 4.120 0.006 0.000 0.312 30 V C 0.153 176.002 176.094 -0.408 0.000 1.157 30 V CA -0.330 61.834 62.300 -0.225 0.000 1.041 30 V CB 2.446 34.204 31.823 -0.109 0.000 1.071 30 V HN 0.173 nan 8.190 nan 0.000 0.441 31 S N 0.407 115.834 115.700 -0.455 0.000 2.568 31 S HA 0.913 5.386 4.470 0.006 0.000 0.302 31 S C -0.882 173.367 174.600 -0.585 0.000 1.082 31 S CA -0.638 57.124 58.200 -0.730 0.000 1.009 31 S CB 1.700 64.233 63.200 -1.112 0.000 1.069 31 S HN 1.334 nan 8.310 nan 0.000 0.500 32 V N 2.142 121.708 119.914 -0.579 0.000 2.656 32 V HA 0.592 4.716 4.120 0.006 0.000 0.307 32 V C -0.717 175.262 176.094 -0.192 0.000 1.051 32 V CA -0.574 61.476 62.300 -0.416 0.000 0.893 32 V CB 1.603 33.070 31.823 -0.592 0.000 0.999 32 V HN 0.990 nan 8.190 nan 0.000 0.426 33 Q N 2.462 122.153 119.800 -0.182 0.000 2.305 33 Q HA 0.465 4.809 4.340 0.006 0.000 0.271 33 Q C -1.882 174.040 176.000 -0.129 0.000 1.046 33 Q CA -0.376 55.392 55.803 -0.060 0.000 0.798 33 Q CB 2.982 31.732 28.738 0.020 0.000 1.286 33 Q HN 0.754 nan 8.270 nan 0.000 0.435 34 W N 3.210 124.488 121.300 -0.037 0.000 2.573 34 W HA 0.496 5.159 4.660 0.005 0.000 0.326 34 W C -0.264 176.257 176.519 0.004 0.000 1.049 34 W CA -0.271 57.070 57.345 -0.006 0.000 1.220 34 W CB 1.514 30.944 29.460 -0.049 0.000 1.373 34 W HN 0.431 nan 8.180 nan 0.000 0.507 35 K N 1.875 122.480 120.400 0.341 0.000 2.555 35 K HA 0.660 4.983 4.320 0.006 0.000 0.279 35 K C -1.741 174.933 176.600 0.123 0.000 0.986 35 K CA -1.349 55.048 56.287 0.184 0.000 0.880 35 K CB 2.462 35.031 32.500 0.115 0.000 1.474 35 K HN 0.315 nan 8.250 nan 0.000 0.433 36 K N 0.970 121.342 120.400 -0.047 0.000 2.375 36 K HA 0.401 4.725 4.320 0.006 0.000 0.249 36 K C -1.008 175.510 176.600 -0.136 0.000 0.942 36 K CA -0.470 55.630 56.287 -0.312 0.000 0.806 36 K CB 2.361 34.494 32.500 -0.611 0.000 1.227 36 K HN 0.755 nan 8.250 nan 0.000 0.430 45 I N 3.808 124.410 120.570 0.052 0.000 2.410 45 I HA 0.230 4.404 4.170 0.006 0.000 0.286 45 I C -0.028 176.161 176.117 0.121 0.000 1.009 45 I CA -0.805 60.553 61.300 0.096 0.000 1.111 45 I CB 1.776 39.835 38.000 0.099 0.000 1.262 45 I HN 0.438 nan 8.210 nan 0.000 0.443 46 E N 5.694 125.987 120.200 0.155 0.000 2.338 46 E HA 0.236 4.589 4.350 0.006 0.000 0.272 46 E C 0.499 177.277 176.600 0.297 0.000 1.029 46 E CA 0.217 56.722 56.400 0.175 0.000 0.872 46 E CB 2.146 31.928 29.700 0.137 0.000 1.015 46 E HN 0.551 nan 8.360 nan 0.000 0.417 47 I N 1.839 122.553 120.570 0.241 0.000 3.136 47 I HA 0.151 4.325 4.170 0.006 0.000 0.262 47 I C 0.511 176.856 176.117 0.379 0.000 1.132 47 I CA 0.261 61.711 61.300 0.251 0.000 1.450 47 I CB 0.590 38.481 38.000 -0.181 0.000 1.315 47 I HN 0.278 nan 8.210 nan 0.000 0.460 48 L N 0.038 121.368 121.223 0.178 0.000 2.505 48 L HA 0.534 4.878 4.340 0.006 0.000 0.259 48 L C -2.038 174.801 176.870 -0.052 0.000 0.952 48 L CA -0.595 54.221 54.840 -0.040 0.000 0.840 48 L CB 1.894 43.726 42.059 -0.379 0.000 1.358 48 L HN -0.040 nan 8.230 nan 0.000 0.409 49 N N 2.751 121.399 118.700 -0.087 0.000 2.272 49 N HA 0.493 5.237 4.740 0.006 0.000 0.305 49 N C -2.033 173.499 175.510 0.037 0.000 1.103 49 N CA -0.260 52.822 53.050 0.054 0.000 0.791 49 N CB 2.277 40.837 38.487 0.123 0.000 1.356 49 N HN 0.625 nan 8.380 nan 0.000 0.486 50 W N 3.585 124.804 121.300 -0.135 0.000 2.563 50 W HA 0.392 5.055 4.660 0.004 0.000 0.301 50 W C -1.618 174.768 176.519 -0.221 0.000 1.006 50 W CA -0.734 56.481 57.345 -0.217 0.000 1.382 50 W CB -0.343 28.885 29.460 -0.387 0.000 1.262 50 W HN 0.498 nan 8.180 nan 0.000 0.403 51 Y N 2.496 122.907 120.300 0.186 0.000 3.267 51 Y HA 0.198 4.751 4.550 0.005 0.000 0.326 51 Y C 2.214 178.177 175.900 0.106 0.000 1.464 51 Y CA 0.230 58.363 58.100 0.055 0.000 0.870 51 Y CB 0.109 38.575 38.460 0.011 0.000 1.253 51 Y HN 0.303 nan 8.280 nan 0.000 0.792 52 N N 0.626 119.470 118.700 0.240 0.000 2.381 52 N HA -0.120 4.624 4.740 0.006 0.000 0.182 52 N C -0.493 175.108 175.510 0.151 0.000 1.025 52 N CA 1.566 54.703 53.050 0.146 0.000 0.888 52 N CB -0.713 37.837 38.487 0.105 0.000 0.965 52 N HN 0.653 nan 8.380 nan 0.000 0.438 53 D N -1.137 119.357 120.400 0.157 0.000 2.892 53 D HA 0.477 5.121 4.640 0.006 0.000 0.291 53 D C 0.557 176.912 176.300 0.091 0.000 1.341 53 D CA -0.401 53.667 54.000 0.113 0.000 0.844 53 D CB 0.214 41.054 40.800 0.067 0.000 1.093 53 D HN 0.385 nan 8.370 nan 0.000 0.480 54 G N 1.080 109.977 108.800 0.161 0.000 2.707 54 G HA2 -0.075 3.889 3.960 0.006 0.000 0.686 54 G HA3 -0.075 3.889 3.960 0.006 0.000 0.686 54 G C -2.977 171.714 174.900 -0.347 0.000 1.315 54 G CA -1.021 44.022 45.100 -0.095 0.000 0.832 54 G HN 0.190 nan 8.290 nan 0.000 0.573 55 P HA 0.480 nan 4.420 nan 0.000 0.275 55 P C -0.103 176.852 177.300 -0.574 0.000 1.228 55 P CA 0.401 62.986 63.100 -0.858 0.000 0.786 55 P CB 1.519 32.396 31.700 -1.370 0.000 0.927 56 S N 1.019 116.424 115.700 -0.491 0.000 2.533 56 S HA 0.440 4.914 4.470 0.006 0.000 0.271 56 S C -1.238 173.161 174.600 -0.334 0.000 1.143 56 S CA -0.873 57.103 58.200 -0.374 0.000 0.891 56 S CB 0.458 63.564 63.200 -0.156 0.000 1.105 56 S HN 0.342 nan 8.310 nan 0.000 0.468 57 W N 1.807 123.100 121.300 -0.013 0.000 2.181 57 W HA 0.325 4.989 4.660 0.007 0.000 0.335 57 W C 1.343 177.880 176.519 0.032 0.000 1.310 57 W CA -0.441 56.953 57.345 0.081 0.000 1.226 57 W CB 0.693 30.242 29.460 0.148 0.000 1.155 57 W HN 0.793 nan 8.180 nan 0.000 0.565 58 S N 1.234 117.152 115.700 0.362 0.000 2.527 58 S HA -0.084 4.390 4.470 0.006 0.000 0.222 58 S C 0.199 174.726 174.600 -0.121 0.000 0.985 58 S CA 0.323 58.597 58.200 0.124 0.000 0.921 58 S CB -0.348 62.975 63.200 0.206 0.000 0.772 58 S HN 0.437 nan 8.310 nan 0.000 0.529 59 N N 0.318 118.791 118.700 -0.378 0.000 2.397 59 N HA 0.194 4.938 4.740 0.006 0.000 0.291 59 N C 0.696 176.008 175.510 -0.330 0.000 1.065 59 N CA -0.248 52.427 53.050 -0.625 0.000 0.884 59 N CB 1.750 39.358 38.487 -1.464 0.000 1.551 59 N HN -0.163 nan 8.380 nan 0.000 0.487 60 V N 3.024 122.846 119.914 -0.154 0.000 2.311 60 V HA -0.326 3.797 4.120 0.006 0.000 0.256 60 V C 2.287 178.336 176.094 -0.076 0.000 1.077 60 V CA 3.105 65.374 62.300 -0.052 0.000 1.067 60 V CB -0.540 31.257 31.823 -0.043 0.000 0.659 60 V HN 0.879 nan 8.190 nan 0.000 0.451 61 S N -1.301 114.315 115.700 -0.140 0.000 2.447 61 S HA -0.139 4.335 4.470 0.006 0.000 0.233 61 S C 1.921 176.502 174.600 -0.033 0.000 1.006 61 S CA 1.346 59.497 58.200 -0.081 0.000 0.957 61 S CB -0.857 62.307 63.200 -0.060 0.000 0.773 61 S HN 0.648 nan 8.310 nan 0.000 0.507 62 F N 2.951 122.762 119.950 -0.231 0.000 2.250 62 F HA -0.162 4.369 4.527 0.006 0.000 0.301 62 F C 2.954 178.187 175.800 -0.945 0.000 1.077 62 F CA 0.720 58.452 58.000 -0.447 0.000 1.348 62 F CB -0.479 38.374 39.000 -0.245 0.000 1.040 62 F HN 0.431 nan 8.300 nan 0.000 0.509 63 S N -0.763 114.524 115.700 -0.689 0.000 2.442 63 S HA -0.185 4.288 4.470 0.006 0.000 0.236 63 S C 1.223 175.668 174.600 -0.259 0.000 1.007 63 S CA 1.358 59.240 58.200 -0.530 0.000 0.965 63 S CB -0.335 62.835 63.200 -0.050 0.000 0.773 63 S HN 0.342 nan 8.310 nan 0.000 0.504 64 D N 1.190 121.454 120.400 -0.228 0.000 2.271 64 D HA 0.248 4.892 4.640 0.006 0.000 0.206 64 D C 1.766 177.923 176.300 -0.237 0.000 0.967 64 D CA 0.594 54.493 54.000 -0.169 0.000 0.867 64 D CB -0.036 40.691 40.800 -0.121 0.000 0.960 64 D HN 0.465 nan 8.370 nan 0.000 0.509 65 I N -0.826 119.520 120.570 -0.374 0.000 2.731 65 I HA -0.066 4.107 4.170 0.006 0.000 0.260 65 I C 0.126 175.818 176.117 -0.708 0.000 1.138 65 I CA 0.506 61.453 61.300 -0.588 0.000 1.461 65 I CB 0.245 37.737 38.000 -0.847 0.000 1.128 65 I HN -0.168 nan 8.210 nan 0.000 0.438 66 Y N 0.277 120.312 120.300 -0.442 0.000 2.562 66 Y HA 0.701 5.255 4.550 0.006 0.000 0.343 66 Y C 0.540 176.331 175.900 -0.182 0.000 1.025 66 Y CA -1.263 56.600 58.100 -0.396 0.000 1.082 66 Y CB 1.358 39.458 38.460 -0.600 0.000 1.264 66 Y HN -0.181 nan 8.280 nan 0.000 0.478 67 G N 0.406 109.352 108.800 0.243 0.000 2.537 67 G HA2 0.628 4.592 3.960 0.006 0.000 0.308 67 G HA3 0.628 4.592 3.960 0.006 0.000 0.308 67 G C -2.367 172.836 174.900 0.504 0.000 1.237 67 G CA -0.655 44.653 45.100 0.346 0.000 0.968 67 G HN 0.403 nan 8.290 nan 0.000 0.481 68 F N 0.954 121.075 119.950 0.285 0.000 2.605 68 F HA 0.391 4.922 4.527 0.006 0.000 0.320 68 F C -1.448 174.495 175.800 0.238 0.000 1.159 68 F CA -1.213 56.900 58.000 0.188 0.000 0.999 68 F CB 2.296 41.321 39.000 0.041 0.000 1.258 68 F HN 0.399 nan 8.300 nan 0.000 0.464 69 D N 5.319 125.459 120.400 -0.434 0.000 2.313 69 D HA 0.121 4.765 4.640 0.006 0.000 0.239 69 D C 0.511 176.503 176.300 -0.513 0.000 1.142 69 D CA 0.070 53.893 54.000 -0.295 0.000 0.847 69 D CB 0.790 41.506 40.800 -0.139 0.000 1.082 69 D HN 0.738 nan 8.370 nan 0.000 0.480 70 Y N 2.077 122.139 120.300 -0.396 0.000 2.293 70 Y HA -0.078 4.474 4.550 0.005 0.000 0.291 70 Y C 2.395 178.412 175.900 0.196 0.000 1.137 70 Y CA 0.540 58.602 58.100 -0.064 0.000 1.202 70 Y CB 0.363 38.863 38.460 0.066 0.000 0.990 70 Y HN 0.552 nan 8.280 nan 0.000 0.537 71 G N 0.313 109.223 108.800 0.183 0.000 2.404 71 G HA2 -0.256 3.708 3.960 0.006 0.000 0.215 71 G HA3 -0.256 3.708 3.960 0.006 0.000 0.215 71 G C 0.784 175.625 174.900 -0.098 0.000 1.174 71 G CA 1.513 46.654 45.100 0.068 0.000 0.780 71 G HN 0.511 nan 8.290 nan 0.000 0.537 72 D N -2.214 118.121 120.400 -0.108 0.000 2.540 72 D HA 0.119 4.763 4.640 0.006 0.000 0.229 72 D C 0.635 176.904 176.300 -0.051 0.000 1.250 72 D CA -0.947 52.935 54.000 -0.196 0.000 0.817 72 D CB -0.249 40.503 40.800 -0.081 0.000 1.060 72 D HN 0.155 nan 8.370 nan 0.000 0.508 73 F N -0.024 119.943 119.950 0.029 0.000 2.935 73 F HA -0.229 4.302 4.527 0.006 0.000 0.317 73 F C 0.922 176.985 175.800 0.438 0.000 0.699 73 F CA -0.344 57.791 58.000 0.226 0.000 1.127 73 F CB -2.320 36.921 39.000 0.401 0.000 1.491 73 F HN 0.267 nan 8.300 nan 0.000 0.337 74 A N 0.825 123.828 122.820 0.304 0.000 2.548 74 A HA 0.395 4.719 4.320 0.006 0.000 0.247 74 A C 0.057 177.675 177.584 0.057 0.000 1.067 74 A CA -0.050 52.109 52.037 0.203 0.000 0.757 74 A CB 0.163 19.198 19.000 0.058 0.000 0.996 74 A HN 0.390 nan 8.150 nan 0.000 0.504 75 L N 3.477 124.532 121.223 -0.279 0.000 2.257 75 L HA 0.468 4.811 4.340 0.006 0.000 0.290 75 L C 0.197 176.824 176.870 -0.404 0.000 1.044 75 L CA 0.543 55.035 54.840 -0.580 0.000 0.810 75 L CB 1.162 42.188 42.059 -1.722 0.000 1.193 75 L HN 0.575 nan 8.230 nan 0.000 0.425 76 S N 5.510 121.119 115.700 -0.151 0.000 2.578 76 S HA 0.627 5.100 4.470 0.006 0.000 0.283 76 S C -0.196 174.374 174.600 -0.051 0.000 1.195 76 S CA -0.478 57.659 58.200 -0.104 0.000 1.050 76 S CB 1.079 64.262 63.200 -0.027 0.000 1.012 76 S HN 0.504 nan 8.310 nan 0.000 0.511 77 I N 2.714 123.226 120.570 -0.097 0.000 2.362 77 I HA 0.268 4.442 4.170 0.006 0.000 0.289 77 I C 0.874 176.920 176.117 -0.119 0.000 0.994 77 I CA -0.475 60.759 61.300 -0.110 0.000 1.158 77 I CB 1.635 39.555 38.000 -0.132 0.000 1.315 77 I HN 0.665 nan 8.210 nan 0.000 0.451 78 K N 2.464 122.779 120.400 -0.142 0.000 2.097 78 K HA -0.030 4.294 4.320 0.006 0.000 0.205 78 K C 0.668 177.212 176.600 -0.095 0.000 1.050 78 K CA 0.930 57.154 56.287 -0.105 0.000 0.938 78 K CB 0.118 32.552 32.500 -0.111 0.000 0.718 78 K HN 0.483 nan 8.250 nan 0.000 0.442 79 S N -0.089 115.542 115.700 -0.114 0.000 2.737 79 S HA 0.511 4.985 4.470 0.006 0.000 0.269 79 S C -1.166 173.377 174.600 -0.095 0.000 1.150 79 S CA -0.890 57.257 58.200 -0.089 0.000 1.077 79 S CB 1.063 64.215 63.200 -0.080 0.000 1.075 79 S HN 0.247 nan 8.310 nan 0.000 0.476 80 A N 4.641 127.416 122.820 -0.075 0.000 2.371 80 A HA 0.714 5.038 4.320 0.006 0.000 0.257 80 A C 0.006 177.561 177.584 -0.047 0.000 1.089 80 A CA -0.144 51.854 52.037 -0.065 0.000 0.794 80 A CB 0.419 19.390 19.000 -0.050 0.000 1.029 80 A HN 0.811 nan 8.150 nan 0.000 0.488 81 K N 0.982 121.361 120.400 -0.036 0.000 2.443 81 K HA 0.418 4.742 4.320 0.006 0.000 0.251 81 K C 0.008 176.609 176.600 0.002 0.000 0.972 81 K CA -0.997 55.277 56.287 -0.021 0.000 0.833 81 K CB 1.370 33.852 32.500 -0.030 0.000 1.317 81 K HN 0.348 nan 8.250 nan 0.000 0.441 82 L N 2.082 123.309 121.223 0.007 0.000 2.043 82 L HA -0.257 4.087 4.340 0.006 0.000 0.212 82 L C 2.514 179.403 176.870 0.032 0.000 1.075 82 L CA 1.841 56.693 54.840 0.020 0.000 0.752 82 L CB -0.905 41.164 42.059 0.016 0.000 0.891 82 L HN 0.717 nan 8.230 nan 0.000 0.432 83 Q N -1.444 118.370 119.800 0.024 0.000 2.248 83 Q HA -0.252 4.092 4.340 0.006 0.000 0.208 83 Q C 1.324 177.359 176.000 0.058 0.000 0.984 83 Q CA 1.713 57.536 55.803 0.033 0.000 0.875 83 Q CB -0.626 28.124 28.738 0.020 0.000 0.910 83 Q HN 0.436 nan 8.270 nan 0.000 0.433 84 D N 1.427 121.868 120.400 0.067 0.000 2.218 84 D HA -0.024 4.620 4.640 0.006 0.000 0.204 84 D C 0.254 176.686 176.300 0.220 0.000 0.976 84 D CA 0.650 54.733 54.000 0.139 0.000 0.853 84 D CB -0.124 40.724 40.800 0.080 0.000 0.939 84 D HN 0.166 nan 8.370 nan 0.000 0.481 85 S N -0.199 115.589 115.700 0.146 0.000 2.558 85 S HA 0.390 4.864 4.470 0.006 0.000 0.291 85 S C 0.806 175.507 174.600 0.167 0.000 1.306 85 S CA 0.560 58.857 58.200 0.161 0.000 1.056 85 S CB 1.009 64.269 63.200 0.101 0.000 0.836 85 S HN 0.502 nan 8.310 nan 0.000 0.504 86 G N 1.150 110.073 108.800 0.205 0.000 2.357 86 G HA2 0.191 4.155 3.960 0.006 0.000 0.289 86 G HA3 0.191 4.155 3.960 0.006 0.000 0.289 86 G C -1.604 173.431 174.900 0.227 0.000 1.302 86 G CA -1.002 44.184 45.100 0.143 0.000 0.936 86 G HN 0.822 nan 8.290 nan 0.000 0.513 87 H N -0.355 118.725 119.070 0.017 0.000 2.517 87 H HA 0.748 5.307 4.556 0.006 0.000 0.317 87 H C -1.089 174.248 175.328 0.014 0.000 1.080 87 H CA -0.377 55.733 56.048 0.103 0.000 1.301 87 H CB 0.548 30.349 29.762 0.066 0.000 1.425 87 H HN 0.469 nan 8.280 nan 0.000 0.471 88 Y N 3.880 124.059 120.300 -0.201 0.000 2.468 88 Y HA 0.389 4.943 4.550 0.006 0.000 0.342 88 Y C -0.860 175.005 175.900 -0.057 0.000 1.021 88 Y CA -1.115 56.978 58.100 -0.011 0.000 1.079 88 Y CB 1.683 40.267 38.460 0.207 0.000 1.226 88 Y HN 0.565 nan 8.280 nan 0.000 0.460 89 L N 3.782 125.137 121.223 0.219 0.000 2.385 89 L HA 0.568 4.912 4.340 0.006 0.000 0.273 89 L C -1.787 175.047 176.870 -0.060 0.000 0.990 89 L CA -0.669 54.222 54.840 0.086 0.000 0.821 89 L CB 1.562 43.640 42.059 0.032 0.000 1.279 89 L HN 0.682 nan 8.230 nan 0.000 0.412 90 L N 4.990 126.001 121.223 -0.352 0.000 2.262 90 L HA 0.489 4.832 4.340 0.006 0.000 0.288 90 L C -0.648 176.017 176.870 -0.342 0.000 1.035 90 L CA -0.313 54.058 54.840 -0.781 0.000 0.820 90 L CB 0.961 42.435 42.059 -0.975 0.000 1.204 90 L HN 0.724 nan 8.230 nan 0.000 0.424 91 E N 6.280 126.316 120.200 -0.273 0.000 2.081 91 E HA 0.366 4.719 4.350 0.006 0.000 0.276 91 E C -0.933 175.569 176.600 -0.163 0.000 0.950 91 E CA -0.429 55.880 56.400 -0.151 0.000 0.776 91 E CB 1.958 31.609 29.700 -0.081 0.000 1.094 91 E HN 0.514 nan 8.360 nan 0.000 0.402 92 I N 2.455 122.956 120.570 -0.115 0.000 2.339 92 I HA 0.177 4.351 4.170 0.006 0.000 0.290 92 I C 0.282 176.349 176.117 -0.084 0.000 0.994 92 I CA -0.431 60.811 61.300 -0.097 0.000 1.191 92 I CB 1.809 39.813 38.000 0.007 0.000 1.343 92 I HN 0.309 nan 8.210 nan 0.000 0.458 93 T N 4.481 118.965 114.554 -0.118 0.000 2.807 93 T HA 0.490 4.844 4.350 0.006 0.000 0.279 93 T C -0.413 174.225 174.700 -0.104 0.000 0.993 93 T CA -0.789 61.256 62.100 -0.091 0.000 0.970 93 T CB 0.972 69.802 68.868 -0.063 0.000 0.950 93 T HN 0.680 nan 8.240 nan 0.000 0.441 94 N N 1.865 120.523 118.700 -0.071 0.000 2.604 94 N HA 0.240 4.984 4.740 0.006 0.000 0.297 94 N C 1.273 176.747 175.510 -0.060 0.000 1.266 94 N CA -0.047 52.960 53.050 -0.070 0.000 0.961 94 N CB -0.065 38.391 38.487 -0.052 0.000 1.166 94 N HN 0.629 nan 8.380 nan 0.000 0.601 95 T N -5.266 109.255 114.554 -0.055 0.000 3.155 95 T HA 0.069 4.423 4.350 0.006 0.000 0.264 95 T C 1.392 176.074 174.700 -0.029 0.000 1.160 95 T CA 0.741 62.816 62.100 -0.042 0.000 1.075 95 T CB -1.119 67.726 68.868 -0.038 0.000 0.921 95 T HN 0.673 nan 8.240 nan 0.000 0.533 96 G N 0.026 108.810 108.800 -0.028 0.000 2.939 96 G HA2 0.431 4.395 3.960 0.006 0.000 0.210 96 G HA3 0.431 4.395 3.960 0.006 0.000 0.210 96 G C 1.254 176.143 174.900 -0.018 0.000 1.160 96 G CA -0.047 45.041 45.100 -0.021 0.000 0.770 96 G HN 1.113 nan 8.290 nan 0.000 0.543 97 G N -0.022 108.766 108.800 -0.021 0.000 2.159 97 G HA2 -0.274 3.690 3.960 0.006 0.000 0.256 97 G HA3 -0.274 3.690 3.960 0.006 0.000 0.256 97 G C 0.356 175.246 174.900 -0.016 0.000 0.977 97 G CA 0.325 45.416 45.100 -0.015 0.000 0.652 97 G HN 0.550 nan 8.290 nan 0.000 0.531 98 K N 0.686 121.074 120.400 -0.021 0.000 2.316 98 K HA 0.503 4.827 4.320 0.006 0.000 0.289 98 K C 0.404 176.989 176.600 -0.026 0.000 1.070 98 K CA -0.252 56.022 56.287 -0.021 0.000 0.928 98 K CB 2.384 34.872 32.500 -0.020 0.000 1.039 98 K HN 0.381 nan 8.250 nan 0.000 0.480 99 V N 3.938 123.838 119.914 -0.022 0.000 2.509 99 V HA 0.230 4.354 4.120 0.006 0.000 0.284 99 V C -0.604 175.474 176.094 -0.027 0.000 1.047 99 V CA -0.632 61.651 62.300 -0.027 0.000 0.952 99 V CB 1.131 32.941 31.823 -0.021 0.000 0.988 99 V HN 0.975 nan 8.190 nan 0.000 0.469 100 C N 8.211 127.491 119.300 -0.034 0.000 2.281 100 C HA 0.577 5.041 4.460 0.006 0.000 0.325 100 C C -0.194 174.770 174.990 -0.044 0.000 1.282 100 C CA -0.725 58.273 59.018 -0.033 0.000 1.640 100 C CB -0.405 27.319 27.740 -0.026 0.000 2.288 100 C HN 0.973 nan 8.230 nan 0.000 0.507 101 N N 4.989 123.665 118.700 -0.040 0.000 2.424 101 N HA 0.320 5.064 4.740 0.006 0.000 0.271 101 N C -0.976 174.495 175.510 -0.066 0.000 0.985 101 N CA -0.330 52.693 53.050 -0.046 0.000 0.921 101 N CB 1.520 39.997 38.487 -0.017 0.000 1.149 101 N HN 0.583 nan 8.380 nan 0.000 0.492 102 K N 2.265 122.609 120.400 -0.093 0.000 2.404 102 K HA 0.313 4.637 4.320 0.006 0.000 0.257 102 K C -0.355 176.138 176.600 -0.180 0.000 1.026 102 K CA -0.476 55.715 56.287 -0.160 0.000 0.951 102 K CB 0.869 33.320 32.500 -0.082 0.000 1.203 102 K HN 0.426 nan 8.250 nan 0.000 0.446 103 N N 2.650 121.222 118.700 -0.214 0.000 2.518 103 N HA 0.378 5.121 4.740 0.006 0.000 0.283 103 N C -0.607 174.718 175.510 -0.307 0.000 1.119 103 N CA 0.059 53.053 53.050 -0.093 0.000 0.983 103 N CB 0.753 39.327 38.487 0.145 0.000 1.139 103 N HN 0.208 nan 8.380 nan 0.000 0.465 104 F N 0.255 120.261 119.950 0.094 0.000 2.569 104 F HA 0.215 4.745 4.527 0.006 0.000 0.312 104 F C 0.162 176.090 175.800 0.212 0.000 1.109 104 F CA -0.954 57.144 58.000 0.162 0.000 0.919 104 F CB 1.982 41.097 39.000 0.191 0.000 1.211 104 F HN 0.217 nan 8.300 nan 0.000 0.446 105 Q N 3.012 123.042 119.800 0.383 0.000 2.357 105 Q HA 0.544 4.888 4.340 0.006 0.000 0.266 105 Q C -1.782 174.383 176.000 0.274 0.000 1.021 105 Q CA -0.626 55.378 55.803 0.336 0.000 0.784 105 Q CB 1.631 30.521 28.738 0.254 0.000 1.243 105 Q HN 0.671 nan 8.270 nan 0.000 0.465 106 L N 4.775 126.174 121.223 0.293 0.000 2.275 106 L HA 0.589 4.933 4.340 0.006 0.000 0.288 106 L C -1.647 175.320 176.870 0.162 0.000 1.046 106 L CA -0.557 54.401 54.840 0.197 0.000 0.805 106 L CB 1.104 43.270 42.059 0.178 0.000 1.193 106 L HN 0.740 nan 8.230 nan 0.000 0.426 107 L N 6.395 127.683 121.223 0.109 0.000 2.349 107 L HA 0.609 4.953 4.340 0.006 0.000 0.278 107 L C -1.170 175.735 176.870 0.057 0.000 0.996 107 L CA -0.201 54.689 54.840 0.083 0.000 0.825 107 L CB 1.304 43.407 42.059 0.073 0.000 1.243 107 L HN 0.418 nan 8.230 nan 0.000 0.412 108 I N 6.049 126.649 120.570 0.051 0.000 2.377 108 I HA 0.358 4.531 4.170 0.006 0.000 0.293 108 I C -0.685 175.447 176.117 0.025 0.000 0.987 108 I CA -0.678 60.640 61.300 0.030 0.000 1.185 108 I CB 1.564 39.579 38.000 0.025 0.000 1.341 108 I HN 0.396 nan 8.210 nan 0.000 0.455 109 L N 5.521 126.754 121.223 0.017 0.000 2.296 109 L HA 0.398 4.742 4.340 0.006 0.000 0.286 109 L C 0.693 177.568 176.870 0.008 0.000 1.023 109 L CA -0.393 54.456 54.840 0.015 0.000 0.812 109 L CB 0.505 42.573 42.059 0.014 0.000 1.223 109 L HN 0.495 nan 8.230 nan 0.000 0.421 110 D N 0.000 120.405 120.400 0.008 0.000 6.856 110 D HA 0.000 4.644 4.640 0.006 0.000 0.175 110 D CA 0.000 54.002 54.000 0.004 0.000 0.868 110 D CB 0.000 40.803 40.800 0.004 0.000 0.688 110 D HN 0.000 nan 8.370 nan 0.000 0.683