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 3b4v_1_E DATA FIRST_RESID 1 DATA SEQUENCE GLEcDXXXNI ccKKQFFVSF KDIGWNDWII APSGYHANYc EGEcPSHIXX DATA SEQUENCE XXXXSLSFHS TVINHYRMRG HSPFANLKSC cVPTKLRPMS MLYYDDGQNI DATA SEQUENCE IKKDIQNMIV EEcGcS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 L N 0.617 121.840 121.223 0.001 0.000 2.431 2 L HA 0.841 5.170 4.340 -0.017 0.000 0.266 2 L C 0.191 177.054 176.870 -0.012 0.000 0.978 2 L CA -0.692 54.147 54.840 -0.003 0.000 0.822 2 L CB 1.733 43.791 42.059 -0.001 0.000 1.310 2 L HN 1.002 nan 8.230 nan 0.000 0.409 3 E N 1.899 122.093 120.200 -0.011 0.000 2.191 3 E HA 0.544 4.884 4.350 -0.017 0.000 0.278 3 E C -0.627 175.963 176.600 -0.016 0.000 0.972 3 E CA -0.567 55.824 56.400 -0.016 0.000 0.804 3 E CB 0.917 30.610 29.700 -0.011 0.000 1.110 3 E HN 0.788 nan 8.360 nan 0.000 0.394 4 c N 2.290 120.877 118.600 -0.023 0.000 2.499 4 c HA 0.686 5.246 4.570 -0.017 0.000 0.386 4 c C 1.076 175.160 174.090 -0.011 0.000 1.293 4 c CA -0.316 56.001 56.329 -0.020 0.000 1.884 4 c CB -0.565 41.926 42.510 -0.031 0.000 2.509 4 c HN 0.969 nan 8.230 nan 0.000 0.566 10 I N 1.096 121.668 120.570 0.003 0.000 2.882 10 I HA 0.303 4.462 4.170 -0.017 0.000 0.286 10 I C 1.177 177.297 176.117 0.005 0.000 1.139 10 I CA -1.565 59.738 61.300 0.005 0.000 1.379 10 I CB 0.146 38.148 38.000 0.003 0.000 1.410 10 I HN 0.206 nan 8.210 nan 0.000 0.594 11 c N 6.302 124.908 118.600 0.011 0.000 2.531 11 c HA 0.438 4.997 4.570 -0.017 0.000 0.401 11 c C 0.626 174.717 174.090 0.001 0.000 1.473 11 c CA -0.329 56.008 56.329 0.012 0.000 1.472 11 c CB -2.693 39.831 42.510 0.022 0.000 2.429 11 c HN 1.026 nan 8.230 nan 0.000 0.620 12 c N 5.069 123.660 118.600 -0.014 0.000 3.291 12 c HA 0.705 5.264 4.570 -0.017 0.000 0.316 12 c C -0.620 173.424 174.090 -0.076 0.000 1.391 12 c CA -1.163 55.146 56.329 -0.034 0.000 1.394 12 c CB 1.157 43.646 42.510 -0.034 0.000 1.744 12 c HN 0.975 nan 8.230 nan 0.000 0.461 13 K N 1.339 121.688 120.400 -0.085 0.000 2.258 13 K HA 0.502 4.812 4.320 -0.017 0.000 0.284 13 K C -0.563 175.907 176.600 -0.217 0.000 1.051 13 K CA 0.057 56.265 56.287 -0.132 0.000 0.923 13 K CB 0.452 32.914 32.500 -0.064 0.000 1.046 13 K HN 0.758 nan 8.250 nan 0.000 0.474 14 K N 2.880 123.012 120.400 -0.446 0.000 2.259 14 K HA 0.201 4.511 4.320 -0.017 0.000 0.252 14 K C -0.708 175.702 176.600 -0.318 0.000 0.936 14 K CA -0.988 55.003 56.287 -0.492 0.000 0.810 14 K CB 1.721 33.734 32.500 -0.811 0.000 1.143 14 K HN 0.512 nan 8.250 nan 0.000 0.427 15 Q N 1.885 121.654 119.800 -0.052 0.000 2.313 15 Q HA 0.176 4.505 4.340 -0.017 0.000 0.266 15 Q C -1.029 175.180 176.000 0.349 0.000 0.989 15 Q CA 0.389 56.290 55.803 0.162 0.000 0.890 15 Q CB 0.490 29.348 28.738 0.201 0.000 1.200 15 Q HN 0.397 nan 8.270 nan 0.000 0.396 16 F N 3.654 123.697 119.950 0.154 0.000 2.671 16 F HA 0.299 4.815 4.527 -0.018 0.000 0.332 16 F C -1.594 174.116 175.800 -0.151 0.000 1.189 16 F CA -1.710 56.349 58.000 0.098 0.000 0.988 16 F CB 0.811 39.952 39.000 0.235 0.000 1.258 16 F HN 0.435 nan 8.300 nan 0.000 0.471 17 F N 6.577 126.029 119.950 -0.830 0.000 2.445 17 F HA 0.595 5.112 4.527 -0.016 0.000 0.359 17 F C -0.857 174.231 175.800 -1.187 0.000 1.101 17 F CA -0.254 57.101 58.000 -1.075 0.000 1.177 17 F CB 0.712 39.153 39.000 -0.932 0.000 1.110 17 F HN 0.196 nan 8.300 nan 0.000 0.522 18 V N 5.651 124.631 119.914 -1.558 0.000 2.483 18 V HA 0.375 4.484 4.120 -0.017 0.000 0.295 18 V C -0.445 174.892 176.094 -1.262 0.000 1.035 18 V CA -0.516 61.038 62.300 -1.244 0.000 0.896 18 V CB 1.926 33.107 31.823 -1.071 0.000 0.986 18 V HN 0.794 nan 8.190 nan 0.000 0.447 19 S N 4.144 119.412 115.700 -0.719 0.000 2.451 19 S HA 0.467 4.926 4.470 -0.017 0.000 0.301 19 S C 0.554 174.938 174.600 -0.361 0.000 1.116 19 S CA -0.481 57.439 58.200 -0.465 0.000 1.093 19 S CB 0.635 63.754 63.200 -0.135 0.000 1.017 19 S HN 0.504 nan 8.310 nan 0.000 0.482 20 F N 3.081 122.978 119.950 -0.087 0.000 2.407 20 F HA 0.106 4.625 4.527 -0.014 0.000 0.299 20 F C 2.339 178.119 175.800 -0.032 0.000 1.097 20 F CA 0.488 58.470 58.000 -0.031 0.000 1.422 20 F CB 0.121 39.187 39.000 0.110 0.000 1.067 20 F HN 0.570 nan 8.300 nan 0.000 0.539 21 K N 0.550 121.034 120.400 0.139 0.000 2.103 21 K HA -0.154 4.155 4.320 -0.017 0.000 0.204 21 K C 1.482 178.082 176.600 -0.000 0.000 1.052 21 K CA 1.609 57.943 56.287 0.078 0.000 0.945 21 K CB -0.042 32.501 32.500 0.071 0.000 0.722 21 K HN 0.059 nan 8.250 nan 0.000 0.443 22 D N 0.754 121.122 120.400 -0.053 0.000 2.117 22 D HA -0.126 4.504 4.640 -0.017 0.000 0.198 22 D C 1.816 178.029 176.300 -0.146 0.000 0.982 22 D CA 1.164 55.108 54.000 -0.093 0.000 0.828 22 D CB -0.028 40.702 40.800 -0.117 0.000 0.967 22 D HN 0.315 nan 8.370 nan 0.000 0.464 23 I N -0.169 120.265 120.570 -0.227 0.000 2.928 23 I HA 0.011 4.170 4.170 -0.017 0.000 0.266 23 I C 1.453 177.340 176.117 -0.383 0.000 1.234 23 I CA 0.679 61.724 61.300 -0.424 0.000 1.483 23 I CB -0.128 37.409 38.000 -0.771 0.000 1.097 23 I HN 0.055 nan 8.210 nan 0.000 0.455 24 G N 0.038 108.745 108.800 -0.155 0.000 2.142 24 G HA2 -0.217 3.733 3.960 -0.017 0.000 0.225 24 G HA3 -0.217 3.733 3.960 -0.017 0.000 0.225 24 G C 0.042 175.030 174.900 0.147 0.000 1.015 24 G CA -0.302 44.786 45.100 -0.021 0.000 0.716 24 G HN 0.351 nan 8.290 nan 0.000 0.508 25 W N 0.939 122.226 121.300 -0.023 0.000 3.123 25 W HA 0.305 4.960 4.660 -0.008 0.000 0.383 25 W C 1.349 177.821 176.519 -0.078 0.000 1.102 25 W CA -0.168 57.105 57.345 -0.121 0.000 1.865 25 W CB -0.471 28.925 29.460 -0.107 0.000 1.111 25 W HN 0.529 nan 8.180 nan 0.000 0.621 26 N N 0.612 119.441 118.700 0.215 0.000 2.398 26 N HA -0.113 4.617 4.740 -0.017 0.000 0.188 26 N C 0.713 176.337 175.510 0.190 0.000 1.122 26 N CA 0.951 54.119 53.050 0.197 0.000 0.866 26 N CB -0.550 38.063 38.487 0.211 0.000 0.970 26 N HN 0.138 nan 8.380 nan 0.000 0.462 27 D N -0.557 119.944 120.400 0.168 0.000 2.183 27 D HA -0.102 4.527 4.640 -0.017 0.000 0.205 27 D C 1.167 177.750 176.300 0.471 0.000 0.962 27 D CA 0.509 54.651 54.000 0.237 0.000 0.849 27 D CB -0.616 40.271 40.800 0.145 0.000 0.978 27 D HN 0.153 nan 8.370 nan 0.000 0.488 28 W N 0.947 122.329 121.300 0.136 0.000 2.539 28 W HA 0.366 5.023 4.660 -0.004 0.000 0.281 28 W C 0.724 177.316 176.519 0.122 0.000 1.220 28 W CA -0.686 56.748 57.345 0.147 0.000 1.332 28 W CB -0.449 29.004 29.460 -0.012 0.000 1.095 28 W HN -0.131 nan 8.180 nan 0.000 0.571 29 I N 1.446 122.153 120.570 0.228 0.000 2.312 29 I HA 0.041 4.201 4.170 -0.017 0.000 0.291 29 I C 1.180 177.337 176.117 0.067 0.000 1.031 29 I CA -0.238 61.086 61.300 0.039 0.000 1.293 29 I CB 1.019 38.843 38.000 -0.293 0.000 1.403 29 I HN -0.236 nan 8.210 nan 0.000 0.484 30 I N 5.299 125.872 120.570 0.005 0.000 2.277 30 I HA 0.055 4.215 4.170 -0.017 0.000 0.243 30 I C 1.071 177.215 176.117 0.045 0.000 1.094 30 I CA 0.709 62.001 61.300 -0.014 0.000 1.393 30 I CB 0.004 37.876 38.000 -0.213 0.000 1.078 30 I HN 0.641 nan 8.210 nan 0.000 0.417 31 A N 0.468 123.311 122.820 0.040 0.000 2.574 31 A HA 0.650 4.960 4.320 -0.017 0.000 0.297 31 A C -2.682 174.974 177.584 0.120 0.000 1.062 31 A CA -1.107 50.989 52.037 0.097 0.000 0.686 31 A CB 0.942 19.980 19.000 0.062 0.000 1.285 31 A HN -0.155 nan 8.150 nan 0.000 0.403 32 P HA 0.233 nan 4.420 nan 0.000 0.277 32 P C 0.940 178.478 177.300 0.396 0.000 1.271 32 P CA 0.143 63.406 63.100 0.272 0.000 0.795 32 P CB 0.909 32.779 31.700 0.284 0.000 1.101 33 S N -1.288 114.608 115.700 0.326 0.000 2.423 33 S HA 0.187 4.647 4.470 -0.017 0.000 0.231 33 S C 1.049 175.816 174.600 0.278 0.000 1.014 33 S CA 0.781 59.179 58.200 0.330 0.000 0.965 33 S CB -0.959 62.384 63.200 0.238 0.000 0.785 33 S HN 0.892 nan 8.310 nan 0.000 0.495 34 G N -0.274 108.587 108.800 0.101 0.000 2.349 34 G HA2 0.496 4.445 3.960 -0.017 0.000 0.294 34 G HA3 0.496 4.445 3.960 -0.017 0.000 0.294 34 G C -1.679 172.937 174.900 -0.474 0.000 1.380 34 G CA -0.467 44.251 45.100 -0.636 0.000 0.811 34 G HN 0.705 nan 8.290 nan 0.000 0.519 35 Y N -2.030 117.572 120.300 -1.164 0.000 2.705 35 Y HA 0.752 5.292 4.550 -0.016 0.000 0.332 35 Y C -1.043 174.495 175.900 -0.603 0.000 1.221 35 Y CA -1.746 56.032 58.100 -0.536 0.000 1.059 35 Y CB 0.602 38.973 38.460 -0.148 0.000 1.298 35 Y HN 0.589 nan 8.280 nan 0.000 0.459 36 H N 1.461 120.418 119.070 -0.188 0.000 3.067 36 H HA 0.575 5.121 4.556 -0.018 0.000 0.265 36 H C 0.642 175.800 175.328 -0.284 0.000 1.234 36 H CA 0.588 56.521 56.048 -0.192 0.000 1.452 36 H CB 1.270 31.074 29.762 0.070 0.000 1.527 36 H HN 0.862 nan 8.280 nan 0.000 0.486 37 A N 3.439 125.911 122.820 -0.580 0.000 1.970 37 A HA -0.054 4.255 4.320 -0.017 0.000 0.216 37 A C 0.755 178.379 177.584 0.067 0.000 1.170 37 A CA 0.158 52.000 52.037 -0.324 0.000 0.645 37 A CB -0.099 18.627 19.000 -0.456 0.000 0.816 37 A HN 0.855 nan 8.150 nan 0.000 0.447 38 N N -2.354 116.438 118.700 0.154 0.000 6.033 38 N HA -0.190 4.539 4.740 -0.017 0.000 0.390 38 N C -0.414 175.279 175.510 0.305 0.000 0.990 38 N CA 1.799 54.986 53.050 0.227 0.000 2.241 38 N CB -0.936 37.620 38.487 0.115 0.000 0.663 38 N HN 0.952 nan 8.380 nan 0.000 0.622 39 Y N -4.006 116.335 120.300 0.069 0.000 2.725 39 Y HA 0.733 5.272 4.550 -0.018 0.000 0.333 39 Y C -1.041 174.865 175.900 0.010 0.000 1.242 39 Y CA -1.318 56.793 58.100 0.018 0.000 1.059 39 Y CB 0.711 39.137 38.460 -0.057 0.000 1.306 39 Y HN 0.674 nan 8.280 nan 0.000 0.454 40 c N 1.453 120.142 118.600 0.148 0.000 2.355 40 c HA 0.773 5.332 4.570 -0.017 0.000 0.332 40 c C -0.495 173.677 174.090 0.137 0.000 1.255 40 c CA -0.304 56.057 56.329 0.052 0.000 1.792 40 c CB 0.644 43.191 42.510 0.060 0.000 2.300 40 c HN 0.808 nan 8.230 nan 0.000 0.515 41 E N 0.615 120.847 120.200 0.054 0.000 2.352 41 E HA 0.592 4.932 4.350 -0.017 0.000 0.280 41 E C -0.346 176.278 176.600 0.040 0.000 0.930 41 E CA -0.033 56.423 56.400 0.093 0.000 0.765 41 E CB 2.293 32.102 29.700 0.180 0.000 1.219 41 E HN 1.150 nan 8.360 nan 0.000 0.434 42 G N 2.252 111.077 108.800 0.041 0.000 2.346 42 G HA2 -0.011 3.939 3.960 -0.017 0.000 0.294 42 G HA3 -0.011 3.939 3.960 -0.017 0.000 0.294 42 G C -1.444 173.472 174.900 0.027 0.000 1.294 42 G CA -0.923 44.193 45.100 0.027 0.000 0.962 42 G HN 0.365 nan 8.290 nan 0.000 0.508 43 E N -0.649 119.563 120.200 0.020 0.000 2.283 43 E HA 0.574 4.914 4.350 -0.017 0.000 0.278 43 E C -0.113 176.501 176.600 0.023 0.000 1.027 43 E CA -0.147 56.266 56.400 0.021 0.000 0.843 43 E CB 1.367 31.076 29.700 0.014 0.000 1.062 43 E HN 0.647 nan 8.360 nan 0.000 0.401 44 c N 3.081 121.699 118.600 0.029 0.000 2.531 44 c HA 0.552 5.112 4.570 -0.017 0.000 0.369 44 c C -2.028 172.081 174.090 0.031 0.000 1.258 44 c CA -1.402 54.947 56.329 0.033 0.000 1.876 44 c CB 1.112 43.648 42.510 0.043 0.000 2.256 44 c HN 0.602 nan 8.230 nan 0.000 0.510 45 P HA 0.339 nan 4.420 nan 0.000 0.269 45 P C -0.475 176.853 177.300 0.047 0.000 1.215 45 P CA 0.395 63.511 63.100 0.026 0.000 0.780 45 P CB 0.627 32.341 31.700 0.022 0.000 0.898 46 S N -0.601 115.126 115.700 0.045 0.000 2.973 46 S HA 0.226 4.685 4.470 -0.017 0.000 0.317 46 S C 0.987 175.655 174.600 0.113 0.000 1.196 46 S CA -0.460 57.807 58.200 0.110 0.000 0.894 46 S CB -0.062 63.213 63.200 0.125 0.000 1.292 46 S HN 0.655 nan 8.310 nan 0.000 0.614 47 H N 0.561 119.638 119.070 0.011 0.000 2.495 47 H HA 0.311 4.857 4.556 -0.017 0.000 0.287 47 H C 0.921 176.249 175.328 0.001 0.000 1.033 47 H CA 0.592 56.644 56.048 0.006 0.000 1.307 47 H CB -0.502 29.266 29.762 0.008 0.000 1.401 47 H HN 0.322 nan 8.280 nan 0.000 0.555 56 L N 2.481 123.714 121.223 0.017 0.000 2.418 56 L HA 0.668 4.998 4.340 -0.017 0.000 0.265 56 L C 1.305 178.202 176.870 0.044 0.000 1.143 56 L CA -0.511 54.347 54.840 0.030 0.000 0.809 56 L CB 1.154 43.223 42.059 0.016 0.000 1.124 56 L HN 0.733 nan 8.230 nan 0.000 0.456 57 S N 0.953 116.699 115.700 0.077 0.000 2.617 57 S HA 0.091 4.551 4.470 -0.017 0.000 0.259 57 S C 0.971 175.662 174.600 0.152 0.000 1.301 57 S CA -0.276 57.997 58.200 0.121 0.000 0.984 57 S CB 0.389 63.674 63.200 0.142 0.000 0.954 57 S HN 0.569 nan 8.310 nan 0.000 0.572 58 F N 0.791 120.775 119.950 0.056 0.000 2.091 58 F HA -0.209 4.308 4.527 -0.017 0.000 0.299 58 F C 2.753 178.589 175.800 0.059 0.000 1.103 58 F CA 2.414 60.443 58.000 0.048 0.000 1.228 58 F CB -0.346 38.683 39.000 0.048 0.000 0.984 58 F HN 0.889 nan 8.300 nan 0.000 0.477 59 H N -0.775 118.500 119.070 0.341 0.000 2.357 59 H HA -0.107 4.439 4.556 -0.017 0.000 0.301 59 H C 2.238 177.637 175.328 0.117 0.000 1.082 59 H CA 1.725 57.915 56.048 0.237 0.000 1.342 59 H CB -0.102 29.762 29.762 0.170 0.000 1.389 59 H HN 0.265 nan 8.280 nan 0.000 0.511 60 S N -0.443 115.351 115.700 0.156 0.000 2.402 60 S HA -0.093 4.367 4.470 -0.017 0.000 0.229 60 S C 2.133 176.724 174.600 -0.015 0.000 1.021 60 S CA 1.301 59.551 58.200 0.084 0.000 0.974 60 S CB -0.122 63.145 63.200 0.112 0.000 0.800 60 S HN 0.506 nan 8.310 nan 0.000 0.484 61 T N 2.024 116.547 114.554 -0.053 0.000 2.674 61 T HA -0.059 4.281 4.350 -0.017 0.000 0.265 61 T C 1.959 176.570 174.700 -0.148 0.000 1.039 61 T CA 1.217 63.248 62.100 -0.116 0.000 1.150 61 T CB -0.512 68.242 68.868 -0.190 0.000 0.864 61 T HN 0.160 nan 8.240 nan 0.000 0.427 62 V N 1.917 121.706 119.914 -0.209 0.000 2.282 62 V HA -0.179 3.930 4.120 -0.017 0.000 0.249 62 V C 2.495 178.540 176.094 -0.081 0.000 1.057 62 V CA 1.387 63.587 62.300 -0.167 0.000 1.032 62 V CB -0.590 31.142 31.823 -0.152 0.000 0.645 62 V HN 0.425 nan 8.190 nan 0.000 0.447 63 I N 0.365 120.829 120.570 -0.178 0.000 2.226 63 I HA -0.188 3.971 4.170 -0.017 0.000 0.245 63 I C 2.278 178.339 176.117 -0.093 0.000 1.100 63 I CA 1.697 62.902 61.300 -0.159 0.000 1.374 63 I CB -1.701 36.251 38.000 -0.080 0.000 1.057 63 I HN 0.389 nan 8.210 nan 0.000 0.413 64 N N 0.165 118.836 118.700 -0.048 0.000 2.364 64 N HA -0.229 4.501 4.740 -0.017 0.000 0.183 64 N C 1.988 177.458 175.510 -0.067 0.000 1.022 64 N CA 0.898 53.928 53.050 -0.032 0.000 0.883 64 N CB -0.336 38.139 38.487 -0.020 0.000 0.965 64 N HN 0.414 nan 8.380 nan 0.000 0.438 65 H N -0.928 118.025 119.070 -0.195 0.000 2.293 65 H HA -0.155 4.391 4.556 -0.017 0.000 0.300 65 H C 1.059 176.145 175.328 -0.404 0.000 1.082 65 H CA 1.791 57.648 56.048 -0.319 0.000 1.308 65 H CB -0.198 29.291 29.762 -0.455 0.000 1.375 65 H HN 0.365 nan 8.280 nan 0.000 0.495 66 Y N 0.613 120.676 120.300 -0.395 0.000 2.439 66 Y HA -0.031 4.509 4.550 -0.017 0.000 0.292 66 Y C 3.045 178.763 175.900 -0.303 0.000 1.130 66 Y CA 0.870 58.622 58.100 -0.580 0.000 1.254 66 Y CB -0.143 37.700 38.460 -1.029 0.000 1.000 66 Y HN 0.131 nan 8.280 nan 0.000 0.554 67 R N 0.156 120.612 120.500 -0.073 0.000 2.062 67 R HA -0.151 4.179 4.340 -0.017 0.000 0.231 67 R C 2.099 178.422 176.300 0.038 0.000 1.136 67 R CA 1.583 57.733 56.100 0.082 0.000 0.948 67 R CB -0.279 30.072 30.300 0.086 0.000 0.845 67 R HN 0.282 nan 8.270 nan 0.000 0.430 68 M N 0.093 119.662 119.600 -0.052 0.000 2.149 68 M HA -0.174 4.296 4.480 -0.017 0.000 0.261 68 M C 2.109 178.374 176.300 -0.057 0.000 1.064 68 M CA 1.689 56.954 55.300 -0.057 0.000 1.102 68 M CB -0.129 32.411 32.600 -0.101 0.000 1.369 68 M HN 0.137 nan 8.290 nan 0.000 0.408 69 R N -0.125 120.308 120.500 -0.110 0.000 2.236 69 R HA 0.058 4.388 4.340 -0.017 0.000 0.208 69 R C 1.076 177.450 176.300 0.123 0.000 1.036 69 R CA 0.775 56.867 56.100 -0.014 0.000 1.001 69 R CB -0.232 30.037 30.300 -0.052 0.000 0.896 69 R HN 0.591 nan 8.270 nan 0.000 0.464 70 G N 1.859 110.756 108.800 0.162 0.000 2.204 70 G HA2 -0.243 3.706 3.960 -0.017 0.000 0.244 70 G HA3 -0.243 3.706 3.960 -0.017 0.000 0.244 70 G C -0.442 174.577 174.900 0.197 0.000 1.062 70 G CA -0.058 45.135 45.100 0.154 0.000 0.798 70 G HN 0.382 nan 8.290 nan 0.000 0.496 71 H N 0.686 119.855 119.070 0.165 0.000 2.671 71 H HA 0.530 5.075 4.556 -0.017 0.000 0.372 71 H C 1.259 176.739 175.328 0.254 0.000 1.227 71 H CA 0.699 56.888 56.048 0.236 0.000 1.426 71 H CB 0.807 30.788 29.762 0.365 0.000 1.480 71 H HN 0.464 nan 8.280 nan 0.000 0.611 72 S N 1.790 117.654 115.700 0.273 0.000 2.525 72 S HA 0.330 4.789 4.470 -0.017 0.000 0.278 72 S C -2.194 172.420 174.600 0.023 0.000 1.234 72 S CA -1.379 56.890 58.200 0.115 0.000 1.058 72 S CB 1.435 64.662 63.200 0.045 0.000 0.983 72 S HN 0.537 nan 8.310 nan 0.000 0.495 73 P HA 0.398 nan 4.420 nan 0.000 0.228 73 P C -0.600 176.527 177.300 -0.289 0.000 1.873 73 P CA -0.428 62.538 63.100 -0.223 0.000 1.033 73 P CB -0.539 31.020 31.700 -0.236 0.000 1.707 74 F N -0.076 119.922 119.950 0.079 0.000 2.789 74 F HA 0.217 4.733 4.527 -0.017 0.000 0.300 74 F C 2.333 178.175 175.800 0.069 0.000 1.132 74 F CA 0.225 58.273 58.000 0.081 0.000 1.404 74 F CB -0.352 38.719 39.000 0.118 0.000 1.114 74 F HN 0.085 nan 8.300 nan 0.000 0.584 75 A N 0.250 123.181 122.820 0.186 0.000 1.898 75 A HA -0.203 4.107 4.320 -0.017 0.000 0.216 75 A C 2.155 179.780 177.584 0.069 0.000 1.181 75 A CA 1.766 53.871 52.037 0.114 0.000 0.620 75 A CB -0.657 18.388 19.000 0.075 0.000 0.819 75 A HN 0.391 nan 8.150 nan 0.000 0.442 76 N N -0.922 117.803 118.700 0.041 0.000 2.424 76 N HA 0.013 4.742 4.740 -0.017 0.000 0.178 76 N C -0.159 175.367 175.510 0.027 0.000 1.060 76 N CA -0.034 53.026 53.050 0.017 0.000 0.901 76 N CB 0.031 38.514 38.487 -0.006 0.000 0.979 76 N HN 0.356 nan 8.380 nan 0.000 0.451 77 L N 2.131 123.384 121.223 0.049 0.000 2.319 77 L HA 0.173 4.502 4.340 -0.017 0.000 0.280 77 L C 0.202 177.128 176.870 0.093 0.000 1.099 77 L CA 0.217 55.096 54.840 0.066 0.000 0.828 77 L CB 0.762 42.872 42.059 0.085 0.000 1.150 77 L HN -0.098 nan 8.230 nan 0.000 0.442 78 K N 2.640 123.085 120.400 0.074 0.000 2.139 78 K HA 0.486 4.795 4.320 -0.017 0.000 0.243 78 K C -0.648 176.002 176.600 0.083 0.000 0.983 78 K CA -0.655 55.677 56.287 0.075 0.000 0.890 78 K CB 1.588 34.121 32.500 0.055 0.000 1.090 78 K HN 0.557 nan 8.250 nan 0.000 0.445 79 S N 1.405 117.152 115.700 0.080 0.000 2.475 79 S HA 0.365 4.825 4.470 -0.017 0.000 0.281 79 S C -0.915 173.724 174.600 0.065 0.000 1.198 79 S CA -0.738 57.509 58.200 0.077 0.000 1.063 79 S CB -0.067 63.176 63.200 0.072 0.000 0.972 79 S HN 0.575 nan 8.310 nan 0.000 0.486 80 C N 3.860 123.199 119.300 0.065 0.000 2.493 80 C HA 0.536 4.986 4.460 -0.017 0.000 0.326 80 C C 0.530 175.553 174.990 0.056 0.000 1.200 80 C CA -1.142 57.910 59.018 0.056 0.000 1.739 80 C CB 0.470 28.242 27.740 0.053 0.000 2.300 80 C HN 0.951 nan 8.230 nan 0.000 0.500 81 c N 4.947 123.577 118.600 0.051 0.000 2.442 81 c HA 0.666 5.226 4.570 -0.017 0.000 0.362 81 c C 0.175 174.299 174.090 0.055 0.000 1.242 81 c CA 0.181 56.540 56.329 0.050 0.000 1.741 81 c CB -2.287 40.250 42.510 0.045 0.000 2.378 81 c HN 0.806 nan 8.230 nan 0.000 0.549 82 V N 4.119 124.066 119.914 0.055 0.000 3.188 82 V HA 0.726 4.836 4.120 -0.017 0.000 0.305 82 V C -2.954 173.174 176.094 0.057 0.000 1.232 82 V CA -2.343 59.992 62.300 0.059 0.000 1.043 82 V CB 1.632 33.490 31.823 0.058 0.000 1.068 82 V HN 0.556 nan 8.190 nan 0.000 0.439 83 P HA 0.286 nan 4.420 nan 0.000 0.271 83 P C 0.664 177.995 177.300 0.051 0.000 1.220 83 P CA 0.336 63.471 63.100 0.058 0.000 0.768 83 P CB 0.778 32.520 31.700 0.070 0.000 0.848 84 T N -0.492 114.090 114.554 0.046 0.000 3.040 84 T HA 0.203 4.543 4.350 -0.017 0.000 0.250 84 T C 0.371 175.094 174.700 0.038 0.000 1.058 84 T CA 0.097 62.222 62.100 0.042 0.000 0.988 84 T CB 0.106 69.000 68.868 0.044 0.000 0.993 84 T HN 0.291 nan 8.240 nan 0.000 0.519 85 K N 1.013 121.438 120.400 0.042 0.000 2.656 85 K HA 0.531 4.840 4.320 -0.017 0.000 0.253 85 K C -1.741 174.891 176.600 0.052 0.000 1.002 85 K CA -0.615 55.697 56.287 0.041 0.000 0.880 85 K CB 1.279 33.801 32.500 0.037 0.000 1.232 85 K HN 0.168 nan 8.250 nan 0.000 0.456 86 L N 4.488 125.743 121.223 0.055 0.000 2.325 86 L HA 0.648 4.978 4.340 -0.017 0.000 0.278 86 L C -0.024 176.884 176.870 0.063 0.000 1.023 86 L CA -0.956 53.925 54.840 0.070 0.000 0.811 86 L CB 1.668 43.771 42.059 0.074 0.000 1.249 86 L HN 0.641 nan 8.230 nan 0.000 0.431 87 R N 2.182 122.728 120.500 0.076 0.000 2.854 87 R HA 0.727 5.056 4.340 -0.017 0.000 0.271 87 R C -2.975 173.362 176.300 0.062 0.000 0.994 87 R CA -1.839 54.299 56.100 0.063 0.000 0.945 87 R CB 1.762 32.097 30.300 0.058 0.000 1.194 87 R HN 0.203 nan 8.270 nan 0.000 0.476 88 P HA 0.250 nan 4.420 nan 0.000 0.278 88 P C -1.129 176.181 177.300 0.018 0.000 1.266 88 P CA -0.620 62.495 63.100 0.026 0.000 0.807 88 P CB 1.185 32.897 31.700 0.020 0.000 1.094 89 M N 0.187 119.780 119.600 -0.012 0.000 2.484 89 M HA 0.266 4.736 4.480 -0.017 0.000 0.289 89 M C -0.434 175.861 176.300 -0.009 0.000 1.206 89 M CA -0.771 54.518 55.300 -0.018 0.000 0.892 89 M CB 2.398 34.949 32.600 -0.081 0.000 1.712 89 M HN 0.282 nan 8.290 nan 0.000 0.462 90 S N 4.736 120.443 115.700 0.012 0.000 2.510 90 S HA 0.480 4.940 4.470 -0.017 0.000 0.279 90 S C -0.616 174.002 174.600 0.030 0.000 1.284 90 S CA -0.308 57.906 58.200 0.022 0.000 1.059 90 S CB 0.220 63.432 63.200 0.020 0.000 0.901 90 S HN 0.665 nan 8.310 nan 0.000 0.491 91 M N 4.403 124.037 119.600 0.056 0.000 2.535 91 M HA 0.472 4.941 4.480 -0.017 0.000 0.314 91 M C -1.219 175.134 176.300 0.089 0.000 1.153 91 M CA -0.867 54.485 55.300 0.086 0.000 0.924 91 M CB 1.700 34.360 32.600 0.101 0.000 1.710 91 M HN 0.573 nan 8.290 nan 0.000 0.451 92 L N 4.458 125.699 121.223 0.031 0.000 2.313 92 L HA 0.619 4.948 4.340 -0.017 0.000 0.283 92 L C -1.311 175.521 176.870 -0.064 0.000 1.013 92 L CA -0.172 54.605 54.840 -0.106 0.000 0.816 92 L CB 0.836 42.829 42.059 -0.111 0.000 1.236 92 L HN 0.608 nan 8.230 nan 0.000 0.419 93 Y N 2.095 122.270 120.300 -0.208 0.000 2.638 93 Y HA 0.592 5.128 4.550 -0.024 0.000 0.335 93 Y C -1.734 174.000 175.900 -0.277 0.000 1.155 93 Y CA -1.669 56.301 58.100 -0.217 0.000 1.046 93 Y CB 0.675 39.062 38.460 -0.121 0.000 1.303 93 Y HN 0.414 nan 8.280 nan 0.000 0.460 94 Y N 2.203 122.574 120.300 0.119 0.000 2.304 94 Y HA 0.292 4.830 4.550 -0.021 0.000 0.328 94 Y C 0.387 176.276 175.900 -0.018 0.000 1.123 94 Y CA -0.395 57.697 58.100 -0.013 0.000 1.218 94 Y CB 0.831 39.272 38.460 -0.031 0.000 1.207 94 Y HN 0.760 nan 8.280 nan 0.000 0.495 95 D N 0.494 120.942 120.400 0.080 0.000 2.478 95 D HA -0.042 4.588 4.640 -0.017 0.000 0.269 95 D C 0.808 177.037 176.300 -0.118 0.000 1.232 95 D CA -0.343 53.652 54.000 -0.007 0.000 1.059 95 D CB 0.357 41.154 40.800 -0.005 0.000 1.104 95 D HN 0.652 nan 8.370 nan 0.000 0.566 96 D N -0.825 119.481 120.400 -0.157 0.000 2.190 96 D HA -0.161 4.469 4.640 -0.017 0.000 0.200 96 D C 1.711 177.942 176.300 -0.114 0.000 0.992 96 D CA 1.452 55.348 54.000 -0.173 0.000 0.854 96 D CB -0.785 39.932 40.800 -0.138 0.000 0.936 96 D HN 0.577 nan 8.370 nan 0.000 0.462 97 G N -0.488 108.267 108.800 -0.075 0.000 2.920 97 G HA2 -0.104 3.845 3.960 -0.017 0.000 0.208 97 G HA3 -0.104 3.845 3.960 -0.017 0.000 0.208 97 G C 0.424 175.300 174.900 -0.041 0.000 1.159 97 G CA -0.092 44.976 45.100 -0.053 0.000 0.784 97 G HN 0.097 nan 8.290 nan 0.000 0.535 98 Q N -0.081 119.699 119.800 -0.033 0.000 2.506 98 Q HA -0.155 4.175 4.340 -0.017 0.000 0.268 98 Q C -0.370 175.723 176.000 0.156 0.000 1.002 98 Q CA 0.653 56.462 55.803 0.011 0.000 1.052 98 Q CB -2.742 25.920 28.738 -0.127 0.000 1.383 98 Q HN 0.629 nan 8.270 nan 0.000 0.537 99 N N 1.029 119.782 118.700 0.088 0.000 2.530 99 N HA 0.346 5.076 4.740 -0.017 0.000 0.277 99 N C 0.503 176.016 175.510 0.006 0.000 1.168 99 N CA -0.320 52.758 53.050 0.047 0.000 0.979 99 N CB 0.724 39.199 38.487 -0.020 0.000 1.141 99 N HN 0.170 nan 8.380 nan 0.000 0.459 100 I N 2.613 123.145 120.570 -0.064 0.000 2.379 100 I HA 0.133 4.293 4.170 -0.017 0.000 0.290 100 I C 0.073 176.026 176.117 -0.274 0.000 1.063 100 I CA 0.036 61.203 61.300 -0.221 0.000 1.351 100 I CB 0.324 38.212 38.000 -0.188 0.000 1.410 100 I HN 0.187 nan 8.210 nan 0.000 0.505 101 I N 7.187 127.480 120.570 -0.461 0.000 2.433 101 I HA 0.346 4.506 4.170 -0.017 0.000 0.292 101 I C -0.117 175.614 176.117 -0.643 0.000 1.001 101 I CA -0.712 60.248 61.300 -0.567 0.000 1.119 101 I CB 1.679 39.214 38.000 -0.774 0.000 1.289 101 I HN 0.556 nan 8.210 nan 0.000 0.438 102 K N 6.802 126.980 120.400 -0.370 0.000 2.307 102 K HA 0.547 4.856 4.320 -0.017 0.000 0.263 102 K C -1.118 175.398 176.600 -0.141 0.000 0.973 102 K CA -0.434 55.709 56.287 -0.240 0.000 0.846 102 K CB 1.534 33.950 32.500 -0.139 0.000 1.100 102 K HN 0.659 nan 8.250 nan 0.000 0.438 103 K N 2.400 122.780 120.400 -0.034 0.000 2.532 103 K HA 0.230 4.540 4.320 -0.017 0.000 0.265 103 K C -1.478 175.172 176.600 0.083 0.000 0.948 103 K CA -0.906 55.415 56.287 0.058 0.000 0.842 103 K CB 1.629 34.220 32.500 0.151 0.000 1.392 103 K HN 0.586 nan 8.250 nan 0.000 0.436 104 D N 2.417 122.845 120.400 0.047 0.000 2.383 104 D HA 0.153 4.783 4.640 -0.017 0.000 0.252 104 D C -0.240 176.077 176.300 0.028 0.000 1.166 104 D CA 0.218 54.237 54.000 0.032 0.000 0.879 104 D CB 0.666 41.478 40.800 0.019 0.000 1.164 104 D HN 0.211 nan 8.370 nan 0.000 0.462 105 I N 2.955 123.530 120.570 0.007 0.000 2.378 105 I HA 0.112 4.272 4.170 -0.017 0.000 0.291 105 I C 0.712 176.820 176.117 -0.014 0.000 0.992 105 I CA -0.744 60.543 61.300 -0.022 0.000 1.154 105 I CB 1.278 39.237 38.000 -0.069 0.000 1.315 105 I HN 0.095 nan 8.210 nan 0.000 0.448 106 Q N 4.424 124.222 119.800 -0.004 0.000 2.316 106 Q HA 0.291 4.621 4.340 -0.017 0.000 0.215 106 Q C 0.212 176.231 176.000 0.031 0.000 1.020 106 Q CA -0.383 55.428 55.803 0.014 0.000 0.970 106 Q CB 0.600 29.347 28.738 0.014 0.000 1.187 106 Q HN 0.481 nan 8.270 nan 0.000 0.546 107 N N -0.422 118.307 118.700 0.049 0.000 2.735 107 N HA -0.204 4.526 4.740 -0.017 0.000 0.248 107 N C 0.327 175.905 175.510 0.113 0.000 1.083 107 N CA 0.836 53.931 53.050 0.075 0.000 0.703 107 N CB -0.948 37.578 38.487 0.065 0.000 1.005 107 N HN 0.587 nan 8.380 nan 0.000 0.550 108 M N -0.581 119.087 119.600 0.114 0.000 2.556 108 M HA 0.174 4.643 4.480 -0.017 0.000 0.264 108 M C 0.463 176.961 176.300 0.330 0.000 1.163 108 M CA 0.947 56.346 55.300 0.163 0.000 1.186 108 M CB 0.425 33.008 32.600 -0.029 0.000 1.321 108 M HN 0.057 nan 8.290 nan 0.000 0.485 109 I N 0.358 121.079 120.570 0.252 0.000 2.436 109 I HA 0.238 4.397 4.170 -0.017 0.000 0.289 109 I C -0.586 175.635 176.117 0.173 0.000 1.010 109 I CA -0.888 60.577 61.300 0.275 0.000 1.098 109 I CB 2.151 40.302 38.000 0.251 0.000 1.266 109 I HN -0.280 nan 8.210 nan 0.000 0.434 110 V N 5.456 125.464 119.914 0.157 0.000 2.521 110 V HA 0.009 4.119 4.120 -0.017 0.000 0.286 110 V C 0.945 177.091 176.094 0.087 0.000 1.034 110 V CA 0.410 62.776 62.300 0.110 0.000 1.045 110 V CB 1.079 32.961 31.823 0.098 0.000 0.974 110 V HN 0.852 nan 8.190 nan 0.000 0.480 111 E N 3.856 124.098 120.200 0.069 0.000 2.290 111 E HA 0.158 4.498 4.350 -0.017 0.000 0.199 111 E C 0.391 177.013 176.600 0.037 0.000 0.912 111 E CA 0.632 57.064 56.400 0.053 0.000 0.924 111 E CB 0.547 30.277 29.700 0.051 0.000 0.901 111 E HN 0.806 nan 8.360 nan 0.000 0.487 112 E N -0.757 119.465 120.200 0.037 0.000 2.331 112 E HA 0.430 4.770 4.350 -0.017 0.000 0.275 112 E C -1.486 175.132 176.600 0.030 0.000 0.895 112 E CA -0.790 55.627 56.400 0.028 0.000 0.753 112 E CB 1.992 31.710 29.700 0.029 0.000 1.216 112 E HN 0.052 nan 8.360 nan 0.000 0.434 113 c N 1.697 120.309 118.600 0.021 0.000 2.454 113 c HA 0.991 5.551 4.570 -0.017 0.000 0.336 113 c C 0.430 174.537 174.090 0.029 0.000 1.189 113 c CA -0.360 55.984 56.329 0.024 0.000 1.877 113 c CB 0.978 43.493 42.510 0.008 0.000 2.348 113 c HN 0.840 nan 8.230 nan 0.000 0.508 114 G N 0.309 109.131 108.800 0.038 0.000 2.601 114 G HA2 0.541 4.491 3.960 -0.017 0.000 0.291 114 G HA3 0.541 4.491 3.960 -0.017 0.000 0.291 114 G C -1.481 173.450 174.900 0.051 0.000 1.456 114 G CA -0.334 44.791 45.100 0.043 0.000 0.804 114 G HN 0.817 nan 8.290 nan 0.000 0.499 115 c N 1.305 119.937 118.600 0.053 0.000 2.452 115 c HA 0.687 5.247 4.570 -0.017 0.000 0.379 115 c C 1.486 175.624 174.090 0.079 0.000 1.275 115 c CA -0.227 56.138 56.329 0.060 0.000 2.056 115 c CB 0.100 42.641 42.510 0.051 0.000 2.506 115 c HN 0.917 nan 8.230 nan 0.000 0.560 116 S N 0.000 115.753 115.700 0.088 0.000 2.498 116 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 116 S CA 0.000 58.271 58.200 0.118 0.000 1.107 116 S CB 0.000 63.267 63.200 0.111 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517