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 1yl3_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MQKDLHPKAV PCKIIYQGQV VMETMSTRPE IHVDVWSGVH PFWTGEERFL DATA SEQUENCE DTEGRVDKFN KRFGDSYRRG SKK 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.227 176.300 -0.122 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.000 1 M CB 0.000 32.550 32.600 -0.083 0.000 0.000 2 Q N 1.110 120.843 119.800 -0.112 0.000 2.965 2 Q HA 0.465 4.805 4.340 0.000 0.000 0.288 2 Q C -0.209 175.695 176.000 -0.161 0.000 0.974 2 Q CA -0.396 55.309 55.803 -0.162 0.000 0.849 2 Q CB 0.926 29.586 28.738 -0.129 0.000 1.280 2 Q HN 0.500 nan 8.270 nan 0.000 0.441 3 K N -0.933 119.370 120.400 -0.162 0.000 2.195 3 K HA 0.022 4.342 4.320 0.000 0.000 0.153 3 K C 0.044 176.688 176.600 0.072 0.000 1.989 3 K CA -0.089 56.183 56.287 -0.025 0.000 1.067 3 K CB 0.580 33.114 32.500 0.057 0.000 1.964 3 K HN 0.197 nan 8.250 nan 0.000 0.482 4 D N 1.312 121.694 120.400 -0.030 0.000 1.536 4 D HA 0.035 4.675 4.640 0.000 0.000 0.316 4 D C 1.072 177.425 176.300 0.089 0.000 1.120 4 D CA 1.388 55.401 54.000 0.020 0.000 0.929 4 D CB 0.229 40.990 40.800 -0.065 0.000 1.553 4 D HN 0.211 nan 8.370 nan 0.000 0.511 5 L N -4.430 116.820 121.223 0.045 0.000 3.859 5 L HA 0.254 4.594 4.340 0.000 0.000 0.385 5 L C 0.020 177.084 176.870 0.322 0.000 1.296 5 L CA -0.510 54.476 54.840 0.244 0.000 1.178 5 L CB -0.292 41.884 42.059 0.194 0.000 1.409 5 L HN 0.183 nan 8.230 nan 0.000 0.600 6 H N -0.375 118.675 119.070 -0.034 0.000 1.544 6 H HA -0.204 4.352 4.556 0.000 0.000 0.090 6 H C -1.736 173.581 175.328 -0.019 0.000 0.539 6 H CA 2.436 58.461 56.048 -0.039 0.000 1.893 6 H CB -2.659 27.071 29.762 -0.054 0.000 2.246 6 H HN 0.504 nan 8.280 nan 0.000 0.960 7 P HA 0.228 nan 4.420 nan 0.000 0.274 7 P C 0.041 177.352 177.300 0.019 0.000 1.470 7 P CA 0.266 63.404 63.100 0.064 0.000 1.001 7 P CB 1.086 32.827 31.700 0.069 0.000 1.332 8 K N 1.003 121.397 120.400 -0.010 0.000 4.197 8 K HA -0.039 4.281 4.320 0.000 0.000 0.894 8 K C -0.918 175.663 176.600 -0.033 0.000 2.157 8 K CA 0.399 56.661 56.287 -0.041 0.000 1.384 8 K CB -1.303 31.149 32.500 -0.080 0.000 2.616 8 K HN 0.485 nan 8.250 nan 0.000 0.216 9 A N 0.555 123.347 122.820 -0.046 0.000 2.355 9 A HA 0.696 5.016 4.320 0.000 0.000 0.317 9 A C 0.030 177.592 177.584 -0.037 0.000 1.094 9 A CA -0.132 51.888 52.037 -0.029 0.000 0.764 9 A CB 1.604 20.586 19.000 -0.029 0.000 1.230 9 A HN 0.428 nan 8.150 nan 0.000 0.448 10 V N 2.317 122.238 119.914 0.011 0.000 3.399 10 V HA 0.218 4.338 4.120 0.000 0.000 0.357 10 V C -2.583 173.578 176.094 0.112 0.000 1.480 10 V CA -0.317 61.984 62.300 0.002 0.000 1.263 10 V CB 0.812 32.597 31.823 -0.063 0.000 1.103 10 V HN 0.793 nan 8.190 nan 0.000 0.533 11 P HA 0.749 nan 4.420 nan 0.000 0.298 11 P C -0.533 176.858 177.300 0.151 0.000 1.341 11 P CA -0.068 63.249 63.100 0.362 0.000 0.988 11 P CB 3.077 35.009 31.700 0.386 0.000 1.265 12 C N -1.465 117.903 119.300 0.112 0.000 0.168 12 C HA -0.084 4.376 4.460 0.000 0.000 0.017 12 C C 0.578 175.581 174.990 0.021 0.000 0.171 12 C CA -0.527 58.536 59.018 0.075 0.000 0.499 12 C CB -2.269 25.521 27.740 0.084 0.000 3.212 12 C HN 0.977 nan 8.230 nan 0.000 1.118 13 K N -0.778 119.659 120.400 0.062 0.000 2.004 13 K HA -0.118 4.202 4.320 0.000 0.000 0.330 13 K C -0.235 176.417 176.600 0.088 0.000 1.691 13 K CA 1.312 57.645 56.287 0.076 0.000 0.727 13 K CB -0.745 31.771 32.500 0.026 0.000 0.956 13 K HN 1.906 nan 8.250 nan 0.000 0.826 14 I N -0.635 119.960 120.570 0.041 0.000 6.833 14 I HA -0.184 3.986 4.170 0.000 0.000 0.126 14 I C -1.257 174.909 176.117 0.080 0.000 1.831 14 I CA 0.532 61.830 61.300 -0.003 0.000 2.037 14 I CB -1.429 36.593 38.000 0.036 0.000 3.551 14 I HN 0.467 nan 8.210 nan 0.000 0.169 15 I N 7.659 128.181 120.570 -0.080 0.000 2.448 15 I HA 0.445 4.615 4.170 0.000 0.000 0.281 15 I C 0.003 176.006 176.117 -0.191 0.000 1.027 15 I CA -0.345 60.825 61.300 -0.217 0.000 1.111 15 I CB 1.126 38.797 38.000 -0.549 0.000 1.236 15 I HN 0.145 nan 8.210 nan 0.000 0.452 16 Y N 4.010 124.172 120.300 -0.230 0.000 2.432 16 Y HA 0.826 5.376 4.550 0.000 0.000 0.322 16 Y C 0.241 176.033 175.900 -0.181 0.000 1.246 16 Y CA -1.037 56.970 58.100 -0.154 0.000 1.268 16 Y CB 1.142 39.550 38.460 -0.087 0.000 1.276 16 Y HN 0.437 nan 8.280 nan 0.000 0.499 17 Q N -0.354 119.492 119.800 0.077 0.000 2.574 17 Q HA 0.481 4.821 4.340 0.000 0.000 0.265 17 Q C -0.927 175.097 176.000 0.039 0.000 0.975 17 Q CA -0.614 55.199 55.803 0.017 0.000 0.923 17 Q CB 2.311 31.019 28.738 -0.050 0.000 1.518 17 Q HN 0.955 nan 8.270 nan 0.000 0.401 18 G N 0.806 109.636 108.800 0.049 0.000 2.552 18 G HA2 0.717 4.677 3.960 0.000 0.000 0.324 18 G HA3 0.717 4.677 3.960 0.000 0.000 0.324 18 G C -0.872 174.067 174.900 0.065 0.000 1.217 18 G CA -0.038 45.087 45.100 0.042 0.000 0.989 18 G HN 0.392 nan 8.290 nan 0.000 0.490 19 Q N -1.791 118.022 119.800 0.021 0.000 2.983 19 Q HA 0.619 4.959 4.340 0.000 0.000 0.366 19 Q C -0.813 175.138 176.000 -0.081 0.000 0.772 19 Q CA -0.684 55.139 55.803 0.033 0.000 0.857 19 Q CB 1.573 30.342 28.738 0.051 0.000 1.286 19 Q HN 0.363 nan 8.270 nan 0.000 0.489 20 V N 1.075 120.952 119.914 -0.061 0.000 2.656 20 V HA 0.191 4.311 4.120 0.000 0.000 0.312 20 V C 0.123 176.198 176.094 -0.032 0.000 1.181 20 V CA -0.218 62.034 62.300 -0.080 0.000 1.250 20 V CB 0.523 32.263 31.823 -0.138 0.000 1.468 20 V HN 0.662 nan 8.190 nan 0.000 0.651 21 V N 1.352 121.255 119.914 -0.018 0.000 2.645 21 V HA -0.347 3.773 4.120 0.000 0.000 0.220 21 V C 0.972 177.061 176.094 -0.007 0.000 0.828 21 V CA 1.563 63.857 62.300 -0.009 0.000 0.955 21 V CB -0.456 31.361 31.823 -0.010 0.000 0.895 21 V HN 0.796 nan 8.190 nan 0.000 0.487 22 M N 0.010 119.605 119.600 -0.007 0.000 4.039 22 M HA -0.119 4.361 4.480 0.000 0.000 0.157 22 M C -0.093 176.206 176.300 -0.002 0.000 1.531 22 M CA 1.447 56.744 55.300 -0.005 0.000 1.095 22 M CB -2.310 30.286 32.600 -0.007 0.000 1.345 22 M HN 1.014 nan 8.290 nan 0.000 0.200 23 E N 0.695 120.894 120.200 -0.002 0.000 4.069 23 E HA 0.232 4.582 4.350 0.000 0.000 0.186 23 E C 0.918 177.517 176.600 -0.001 0.000 1.219 23 E CA 0.078 56.478 56.400 -0.000 0.000 0.751 23 E CB -0.244 29.456 29.700 -0.000 0.000 2.924 23 E HN 0.592 nan 8.360 nan 0.000 0.552 24 T N -0.377 114.176 114.554 -0.001 0.000 2.987 24 T HA -0.147 4.203 4.350 0.000 0.000 0.269 24 T C 1.126 175.825 174.700 -0.002 0.000 1.158 24 T CA 1.040 63.139 62.100 -0.002 0.000 1.094 24 T CB -0.224 68.643 68.868 -0.002 0.000 0.818 24 T HN 0.039 nan 8.240 nan 0.000 0.574 25 M N 2.716 122.314 119.600 -0.002 0.000 3.252 25 M HA 0.295 4.775 4.480 0.000 0.000 0.252 25 M C 0.129 176.428 176.300 -0.002 0.000 1.162 25 M CA 0.155 55.454 55.300 -0.002 0.000 1.063 25 M CB -0.930 31.669 32.600 -0.003 0.000 1.238 25 M HN 0.753 nan 8.290 nan 0.000 0.564 26 S N 0.300 115.999 115.700 -0.001 0.000 3.601 26 S HA -0.075 4.395 4.470 0.000 0.000 0.730 26 S C -0.080 174.520 174.600 -0.000 0.000 0.515 26 S CA 0.545 58.744 58.200 -0.001 0.000 1.463 26 S CB -2.207 60.993 63.200 -0.001 0.000 0.924 26 S HN 1.500 nan 8.310 nan 0.000 1.050 27 T N -0.430 114.124 114.554 0.001 0.000 0.541 27 T HA -0.086 4.264 4.350 0.000 0.000 0.774 27 T C 0.182 174.883 174.700 0.002 0.000 0.992 27 T CA 0.332 62.433 62.100 0.002 0.000 4.077 27 T CB -0.921 67.948 68.868 0.002 0.000 2.303 27 T HN 1.315 nan 8.240 nan 0.000 0.398 28 R N 2.471 122.973 120.500 0.004 0.000 3.228 28 R HA 0.679 5.019 4.340 0.000 0.000 0.219 28 R C -1.679 174.626 176.300 0.008 0.000 1.071 28 R CA -0.224 55.879 56.100 0.006 0.000 1.103 28 R CB -0.089 30.215 30.300 0.006 0.000 0.854 28 R HN 0.734 nan 8.270 nan 0.000 0.479 29 P HA 0.265 nan 4.420 nan 0.000 0.320 29 P C -2.117 175.202 177.300 0.031 0.000 1.236 29 P CA -0.601 62.509 63.100 0.017 0.000 0.892 29 P CB 1.899 33.608 31.700 0.014 0.000 1.360 30 E N -0.148 120.082 120.200 0.050 0.000 2.321 30 E HA 0.479 4.829 4.350 0.000 0.000 0.281 30 E C -0.870 175.830 176.600 0.166 0.000 0.910 30 E CA -0.918 55.541 56.400 0.098 0.000 0.770 30 E CB 1.154 30.931 29.700 0.129 0.000 1.225 30 E HN 0.063 nan 8.360 nan 0.000 0.417 31 I N 3.213 123.868 120.570 0.143 0.000 2.395 31 I HA 0.289 4.459 4.170 0.000 0.000 0.289 31 I C 0.070 176.234 176.117 0.077 0.000 1.023 31 I CA -0.284 61.087 61.300 0.118 0.000 1.350 31 I CB 0.203 38.206 38.000 0.006 0.000 1.409 31 I HN 0.756 nan 8.210 nan 0.000 0.507 32 H N 3.780 122.842 119.070 -0.014 0.000 4.819 32 H HA 0.333 4.889 4.556 0.000 0.000 0.100 32 H C 0.276 175.594 175.328 -0.017 0.000 1.259 32 H CA -0.005 56.036 56.048 -0.012 0.000 0.709 32 H CB -0.316 29.441 29.762 -0.009 0.000 1.480 32 H HN 0.215 nan 8.280 nan 0.000 0.183 33 V N 1.865 121.852 119.914 0.122 0.000 3.552 33 V HA -0.093 4.027 4.120 0.000 0.000 0.296 33 V C -0.398 175.684 176.094 -0.020 0.000 1.193 33 V CA 1.503 63.826 62.300 0.038 0.000 1.314 33 V CB -0.046 31.792 31.823 0.025 0.000 1.053 33 V HN 0.706 nan 8.190 nan 0.000 0.507 34 D N -0.177 120.197 120.400 -0.043 0.000 3.407 34 D HA 0.435 5.075 4.640 0.000 0.000 0.291 34 D C -0.952 175.274 176.300 -0.124 0.000 1.309 34 D CA 0.017 53.963 54.000 -0.090 0.000 0.747 34 D CB 0.853 41.662 40.800 0.014 0.000 1.343 34 D HN 0.304 nan 8.370 nan 0.000 0.631 35 V N -0.301 119.476 119.914 -0.229 0.000 3.074 35 V HA 0.706 4.826 4.120 0.000 0.000 0.314 35 V C -0.889 175.025 176.094 -0.300 0.000 1.117 35 V CA -0.945 61.275 62.300 -0.132 0.000 1.014 35 V CB 1.883 33.711 31.823 0.010 0.000 1.057 35 V HN 0.124 nan 8.190 nan 0.000 0.438 36 W N 0.609 121.958 121.300 0.082 0.000 2.781 36 W HA 0.862 5.522 4.660 0.000 0.000 0.345 36 W C 0.227 176.816 176.519 0.116 0.000 1.085 36 W CA -0.518 56.898 57.345 0.119 0.000 1.198 36 W CB 1.464 30.969 29.460 0.075 0.000 1.423 36 W HN 0.794 nan 8.180 nan 0.000 0.532 37 S N -0.097 115.830 115.700 0.378 0.000 2.727 37 S HA 0.830 5.300 4.470 0.000 0.000 0.278 37 S C -0.314 174.446 174.600 0.266 0.000 1.186 37 S CA -0.421 57.943 58.200 0.274 0.000 0.836 37 S CB 0.704 64.017 63.200 0.188 0.000 1.186 37 S HN 0.943 nan 8.310 nan 0.000 0.499 38 G N -0.597 108.337 108.800 0.223 0.000 2.563 38 G HA2 0.647 4.607 3.960 0.000 0.000 0.283 38 G HA3 0.647 4.607 3.960 0.000 0.000 0.283 38 G C -1.007 173.976 174.900 0.137 0.000 1.309 38 G CA -0.593 44.641 45.100 0.223 0.000 1.022 38 G HN 1.506 nan 8.290 nan 0.000 0.501 39 V N 0.573 120.424 119.914 -0.106 0.000 2.874 39 V HA 0.302 4.422 4.120 0.000 0.000 0.251 39 V C -1.071 174.596 176.094 -0.712 0.000 1.750 39 V CA -0.641 61.535 62.300 -0.207 0.000 0.858 39 V CB 0.889 32.638 31.823 -0.123 0.000 1.228 39 V HN 1.193 nan 8.190 nan 0.000 0.487 40 H N 3.894 123.030 119.070 0.109 0.000 3.234 40 H HA 0.771 5.327 4.556 0.000 0.000 0.280 40 H C -2.212 173.231 175.328 0.192 0.000 1.601 40 H CA -0.510 55.614 56.048 0.127 0.000 1.198 40 H CB 0.572 30.397 29.762 0.106 0.000 1.840 40 H HN 0.491 nan 8.280 nan 0.000 0.681 41 P HA 0.399 nan 4.420 nan 0.000 0.269 41 P C -1.424 176.076 177.300 0.334 0.000 1.285 41 P CA -0.169 63.173 63.100 0.403 0.000 0.777 41 P CB 1.794 33.879 31.700 0.641 0.000 1.938 42 F N -1.018 119.010 119.950 0.131 0.000 2.690 42 F HA 0.456 4.983 4.527 0.000 0.000 0.311 42 F C -1.921 173.966 175.800 0.145 0.000 1.111 42 F CA -0.830 57.175 58.000 0.009 0.000 1.003 42 F CB 0.850 39.833 39.000 -0.028 0.000 1.283 42 F HN 0.249 nan 8.300 nan 0.000 0.442 43 W N 3.155 123.973 121.300 -0.804 0.000 2.578 43 W HA 0.915 5.575 4.660 0.000 0.000 0.364 43 W C -1.031 175.335 176.519 -0.255 0.000 1.144 43 W CA -0.409 56.713 57.345 -0.371 0.000 1.242 43 W CB 0.530 29.837 29.460 -0.255 0.000 1.382 43 W HN 0.791 nan 8.180 nan 0.000 0.625 44 T N -2.163 112.512 114.554 0.202 0.000 2.665 44 T HA 0.653 5.003 4.350 0.000 0.000 0.303 44 T C -0.467 174.278 174.700 0.075 0.000 1.334 44 T CA -0.545 61.658 62.100 0.172 0.000 1.011 44 T CB 0.925 69.918 68.868 0.210 0.000 1.573 44 T HN 1.123 nan 8.240 nan 0.000 0.492 45 G N 0.639 109.480 108.800 0.068 0.000 2.319 45 G HA2 0.640 4.600 3.960 0.000 0.000 0.308 45 G HA3 0.640 4.600 3.960 0.000 0.000 0.308 45 G C -0.910 173.995 174.900 0.009 0.000 1.117 45 G CA -0.566 44.548 45.100 0.023 0.000 0.903 45 G HN 0.866 nan 8.290 nan 0.000 0.436 46 E N 1.617 121.804 120.200 -0.023 0.000 2.408 46 E HA 0.677 5.027 4.350 0.000 0.000 0.266 46 E C -0.889 175.684 176.600 -0.044 0.000 1.025 46 E CA -0.981 55.406 56.400 -0.022 0.000 0.881 46 E CB 1.156 30.844 29.700 -0.019 0.000 1.660 46 E HN 0.439 nan 8.360 nan 0.000 0.458 47 E N -0.556 119.621 120.200 -0.037 0.000 2.390 47 E HA 0.575 4.925 4.350 0.000 0.000 0.277 47 E C -1.188 175.379 176.600 -0.055 0.000 0.939 47 E CA -1.048 55.323 56.400 -0.048 0.000 0.769 47 E CB 2.939 32.629 29.700 -0.018 0.000 1.251 47 E HN 0.417 nan 8.360 nan 0.000 0.450 48 R N 2.141 122.574 120.500 -0.111 0.000 2.686 48 R HA 0.358 4.698 4.340 0.000 0.000 0.283 48 R C -1.064 175.187 176.300 -0.082 0.000 0.978 48 R CA -0.611 55.360 56.100 -0.214 0.000 0.897 48 R CB 0.665 30.595 30.300 -0.616 0.000 1.192 48 R HN 0.516 nan 8.270 nan 0.000 0.457 49 F N 4.880 124.834 119.950 0.007 0.000 2.305 49 F HA -0.231 4.296 4.527 0.000 0.000 0.161 49 F C 0.076 175.878 175.800 0.003 0.000 1.027 49 F CA 0.388 58.392 58.000 0.006 0.000 0.799 49 F CB -1.569 37.435 39.000 0.007 0.000 0.735 49 F HN 0.621 nan 8.300 nan 0.000 0.809 50 L N 1.875 123.197 121.223 0.164 0.000 3.177 50 L HA -0.298 4.042 4.340 0.000 0.000 0.640 50 L C 0.686 177.584 176.870 0.047 0.000 1.018 50 L CA 0.916 55.807 54.840 0.085 0.000 1.288 50 L CB -0.964 41.141 42.059 0.076 0.000 1.594 50 L HN 0.850 nan 8.230 nan 0.000 0.796 51 D N 0.436 120.851 120.400 0.025 0.000 7.980 51 D HA -0.249 4.391 4.640 0.000 0.000 0.340 51 D C 0.784 177.064 176.300 -0.033 0.000 2.772 51 D CA 1.200 55.198 54.000 -0.003 0.000 1.761 51 D CB -0.491 40.308 40.800 -0.001 0.000 1.180 51 D HN 0.946 nan 8.370 nan 0.000 1.248 52 T N -5.143 109.381 114.554 -0.050 0.000 5.442 52 T HA -0.072 4.278 4.350 0.000 0.000 0.270 52 T C 0.937 175.584 174.700 -0.089 0.000 2.203 52 T CA 0.838 62.889 62.100 -0.081 0.000 3.762 52 T CB -0.186 68.602 68.868 -0.134 0.000 0.358 52 T HN 0.866 nan 8.240 nan 0.000 0.464 53 E N 0.738 120.883 120.200 -0.092 0.000 4.317 53 E HA -0.119 4.231 4.350 0.000 0.000 0.160 53 E C 1.252 177.761 176.600 -0.152 0.000 0.854 53 E CA 1.413 57.755 56.400 -0.096 0.000 2.669 53 E CB -1.857 27.795 29.700 -0.081 0.000 1.533 53 E HN 1.640 nan 8.360 nan 0.000 0.635 54 G N 0.527 109.188 108.800 -0.232 0.000 3.597 54 G HA2 -0.352 3.608 3.960 0.000 0.000 0.256 54 G HA3 -0.352 3.608 3.960 0.000 0.000 0.256 54 G C 0.437 174.959 174.900 -0.631 0.000 1.792 54 G CA 1.246 46.094 45.100 -0.420 0.000 1.219 54 G HN 0.347 nan 8.290 nan 0.000 0.577 55 R N -2.094 118.162 120.500 -0.407 0.000 1.403 55 R HA -0.152 4.188 4.340 0.000 0.000 0.018 55 R C 1.235 177.467 176.300 -0.114 0.000 0.958 55 R CA 0.960 56.847 56.100 -0.355 0.000 1.952 55 R CB -2.129 27.857 30.300 -0.523 0.000 0.204 55 R HN 2.012 nan 8.270 nan 0.000 0.728 56 V N 1.574 121.439 119.914 -0.082 0.000 2.905 56 V HA -0.308 3.812 4.120 0.000 0.000 0.242 56 V C -0.015 176.248 176.094 0.281 0.000 2.576 56 V CA 1.936 64.355 62.300 0.198 0.000 2.208 56 V CB -0.326 31.552 31.823 0.093 0.000 1.391 56 V HN 0.694 nan 8.190 nan 0.000 0.489 57 D N -1.558 119.019 120.400 0.296 0.000 2.547 57 D HA 0.494 5.134 4.640 0.000 0.000 0.231 57 D C 0.403 176.932 176.300 0.381 0.000 1.099 57 D CA -0.205 54.006 54.000 0.351 0.000 0.901 57 D CB 1.707 42.743 40.800 0.394 0.000 1.478 57 D HN 0.711 nan 8.370 nan 0.000 0.471 58 K N 0.669 121.282 120.400 0.355 0.000 2.342 58 K HA -0.380 3.940 4.320 0.000 0.000 0.205 58 K C 1.293 178.021 176.600 0.212 0.000 0.693 58 K CA 2.402 58.802 56.287 0.188 0.000 0.967 58 K CB -0.522 31.916 32.500 -0.105 0.000 0.535 58 K HN 0.385 nan 8.250 nan 0.000 0.902 59 F N 0.941 120.968 119.950 0.127 0.000 2.123 59 F HA -0.371 4.156 4.527 0.000 0.000 0.302 59 F C 2.398 178.275 175.800 0.129 0.000 1.251 59 F CA 1.900 59.966 58.000 0.110 0.000 1.236 59 F CB -1.561 37.469 39.000 0.049 0.000 0.927 59 F HN 0.349 nan 8.300 nan 0.000 0.554 60 N N 0.771 119.667 118.700 0.327 0.000 2.165 60 N HA -0.276 4.464 4.740 0.000 0.000 0.200 60 N C 1.591 177.261 175.510 0.266 0.000 0.991 60 N CA 2.289 55.442 53.050 0.171 0.000 0.904 60 N CB -0.717 37.848 38.487 0.131 0.000 1.068 60 N HN 0.452 nan 8.380 nan 0.000 0.530 61 K N 0.997 121.553 120.400 0.260 0.000 1.981 61 K HA -0.186 4.134 4.320 0.000 0.000 0.228 61 K C 2.179 178.923 176.600 0.240 0.000 1.050 61 K CA 1.931 58.353 56.287 0.224 0.000 1.001 61 K CB -0.366 32.260 32.500 0.210 0.000 0.738 61 K HN 0.271 nan 8.250 nan 0.000 0.447 62 R N 0.019 120.655 120.500 0.227 0.000 2.190 62 R HA -0.250 4.090 4.340 0.000 0.000 0.255 62 R C 2.282 178.738 176.300 0.259 0.000 1.143 62 R CA 2.113 58.333 56.100 0.199 0.000 0.965 62 R CB -0.917 29.501 30.300 0.196 0.000 0.889 62 R HN 0.128 nan 8.270 nan 0.000 0.448 63 F N 0.296 120.325 119.950 0.132 0.000 1.978 63 F HA -0.081 4.446 4.527 0.000 0.000 0.296 63 F C 2.867 178.763 175.800 0.161 0.000 1.251 63 F CA 2.120 60.200 58.000 0.133 0.000 1.166 63 F CB -1.241 37.800 39.000 0.068 0.000 0.965 63 F HN 0.115 nan 8.300 nan 0.000 0.498 64 G N -0.359 108.660 108.800 0.366 0.000 2.562 64 G HA2 -0.351 3.609 3.960 0.000 0.000 0.223 64 G HA3 -0.351 3.609 3.960 0.000 0.000 0.223 64 G C 1.035 176.060 174.900 0.208 0.000 1.102 64 G CA 1.519 46.761 45.100 0.237 0.000 0.742 64 G HN 0.561 nan 8.290 nan 0.000 0.587 65 D N 0.663 121.176 120.400 0.190 0.000 2.106 65 D HA -0.044 4.596 4.640 0.000 0.000 0.203 65 D C 2.473 178.858 176.300 0.142 0.000 0.977 65 D CA 1.306 55.387 54.000 0.135 0.000 0.844 65 D CB -0.981 39.885 40.800 0.111 0.000 1.002 65 D HN 0.209 nan 8.370 nan 0.000 0.461 66 S N -0.115 115.680 115.700 0.159 0.000 2.393 66 S HA -0.187 4.283 4.470 0.000 0.000 0.234 66 S C 0.681 175.339 174.600 0.097 0.000 1.064 66 S CA 1.533 59.789 58.200 0.095 0.000 1.088 66 S CB -0.435 62.831 63.200 0.110 0.000 0.939 66 S HN 0.341 nan 8.310 nan 0.000 0.448 67 Y N 0.288 120.594 120.300 0.010 0.000 3.288 67 Y HA 0.683 5.233 4.550 0.000 0.000 0.346 67 Y C -0.037 175.893 175.900 0.050 0.000 1.333 67 Y CA -1.157 56.957 58.100 0.023 0.000 0.853 67 Y CB 0.317 38.792 38.460 0.025 0.000 1.155 67 Y HN 0.034 nan 8.280 nan 0.000 0.862 68 R N -1.251 119.417 120.500 0.280 0.000 3.737 68 R HA 0.404 4.744 4.340 0.000 0.000 0.240 68 R C -0.919 175.464 176.300 0.139 0.000 1.044 68 R CA -0.643 55.558 56.100 0.168 0.000 1.164 68 R CB 0.752 31.136 30.300 0.141 0.000 1.244 68 R HN 0.428 nan 8.270 nan 0.000 0.537 69 R N 0.332 120.898 120.500 0.111 0.000 2.394 69 R HA 0.327 4.667 4.340 0.000 0.000 0.220 69 R C 0.610 176.977 176.300 0.110 0.000 0.887 69 R CA 0.541 56.696 56.100 0.092 0.000 1.034 69 R CB 1.496 31.834 30.300 0.063 0.000 1.179 69 R HN 0.783 nan 8.270 nan 0.000 0.561 70 G N -0.677 108.207 108.800 0.140 0.000 4.517 70 G HA2 0.255 4.215 3.960 0.000 0.000 0.258 70 G HA3 0.255 4.215 3.960 0.000 0.000 0.258 70 G C -0.378 174.713 174.900 0.317 0.000 1.038 70 G CA -0.050 45.178 45.100 0.213 0.000 0.810 70 G HN 0.087 nan 8.290 nan 0.000 0.383 71 S N -1.156 114.690 115.700 0.244 0.000 2.627 71 S HA 0.559 5.029 4.470 0.000 0.000 0.270 71 S C -1.108 173.576 174.600 0.140 0.000 1.147 71 S CA -0.857 57.478 58.200 0.224 0.000 0.944 71 S CB 1.650 64.760 63.200 -0.151 0.000 1.201 71 S HN 0.214 nan 8.310 nan 0.000 0.479 72 K N -0.181 120.276 120.400 0.096 0.000 2.228 72 K HA 0.588 4.908 4.320 0.000 0.000 0.261 72 K C -1.321 175.306 176.600 0.045 0.000 0.941 72 K CA -0.789 55.545 56.287 0.078 0.000 0.792 72 K CB 1.428 33.983 32.500 0.093 0.000 1.495 72 K HN 0.460 nan 8.250 nan 0.000 0.387 73 K N 0.000 120.427 120.400 0.044 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.305 56.287 0.030 0.000 0.838 73 K CB 0.000 32.519 32.500 0.031 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543