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 1n3n_1_D DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.170 176.117 0.089 0.000 1.063 1 I CA 0.000 61.323 61.300 0.038 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 Q N 3.798 123.666 119.800 0.113 0.000 2.873 2 Q HA 0.656 4.996 4.340 0.000 0.000 0.297 2 Q C -1.592 174.515 176.000 0.178 0.000 1.064 2 Q CA -1.127 54.799 55.803 0.205 0.000 0.816 2 Q CB 2.460 31.322 28.738 0.206 0.000 1.481 2 Q HN 0.352 nan 8.270 nan 0.000 0.488 3 K N 0.874 121.422 120.400 0.246 0.000 2.656 3 K HA 0.265 4.585 4.320 0.000 0.000 0.253 3 K C -1.560 175.138 176.600 0.163 0.000 1.002 3 K CA -0.336 56.058 56.287 0.178 0.000 0.880 3 K CB 2.117 34.717 32.500 0.166 0.000 1.232 3 K HN 0.501 nan 8.250 nan 0.000 0.456 4 T N 5.426 120.050 114.554 0.116 0.000 2.793 4 T HA 0.068 4.418 4.350 0.000 0.000 0.289 4 T C -2.117 172.612 174.700 0.049 0.000 0.956 4 T CA -0.674 61.472 62.100 0.077 0.000 1.177 4 T CB -0.022 68.886 68.868 0.067 0.000 0.897 4 T HN 0.282 nan 8.240 nan 0.000 0.533 5 P HA 0.016 nan 4.420 nan 0.000 0.264 5 P C -0.590 176.716 177.300 0.011 0.000 1.193 5 P CA -0.261 62.833 63.100 -0.010 0.000 0.763 5 P CB 0.581 32.145 31.700 -0.227 0.000 0.810 6 Q N 3.169 122.994 119.800 0.041 0.000 2.331 6 Q HA 0.429 4.769 4.340 0.000 0.000 0.257 6 Q C 0.432 176.448 176.000 0.026 0.000 0.957 6 Q CA -0.399 55.424 55.803 0.034 0.000 0.923 6 Q CB 1.069 29.831 28.738 0.038 0.000 1.212 6 Q HN 0.495 nan 8.270 nan 0.000 0.443 7 I N 1.270 121.863 120.570 0.039 0.000 2.664 7 I HA 0.353 4.523 4.170 0.000 0.000 0.308 7 I C 0.296 176.492 176.117 0.133 0.000 0.984 7 I CA -0.626 60.709 61.300 0.059 0.000 1.213 7 I CB 1.155 39.171 38.000 0.027 0.000 1.379 7 I HN 0.297 nan 8.210 nan 0.000 0.501 8 Q N 3.018 122.942 119.800 0.206 0.000 2.327 8 Q HA 0.460 4.800 4.340 0.000 0.000 0.265 8 Q C -1.846 174.361 176.000 0.345 0.000 0.993 8 Q CA -0.483 55.508 55.803 0.314 0.000 0.885 8 Q CB 3.339 32.324 28.738 0.412 0.000 1.379 8 Q HN 0.410 nan 8.270 nan 0.000 0.408 9 V N 3.636 123.746 119.914 0.326 0.000 2.540 9 V HA 0.713 4.833 4.120 0.000 0.000 0.302 9 V C -1.206 175.096 176.094 0.348 0.000 1.035 9 V CA -0.636 61.762 62.300 0.163 0.000 0.873 9 V CB 1.164 33.069 31.823 0.136 0.000 0.992 9 V HN 0.752 nan 8.190 nan 0.000 0.428 10 Y N 1.096 121.405 120.300 0.014 0.000 2.620 10 Y HA 0.682 5.232 4.550 0.000 0.000 0.331 10 Y C -0.222 175.597 175.900 -0.135 0.000 1.173 10 Y CA -1.183 56.974 58.100 0.095 0.000 1.076 10 Y CB 0.662 39.188 38.460 0.109 0.000 1.336 10 Y HN 0.609 nan 8.280 nan 0.000 0.459 11 S N 1.543 117.300 115.700 0.094 0.000 2.603 11 S HA 0.366 4.836 4.470 0.000 0.000 0.268 11 S C 0.966 175.596 174.600 0.051 0.000 1.317 11 S CA -0.200 57.978 58.200 -0.035 0.000 1.012 11 S CB 1.967 65.296 63.200 0.215 0.000 0.926 11 S HN 1.057 nan 8.310 nan 0.000 0.539 12 R N 0.871 121.313 120.500 -0.097 0.000 2.055 12 R HA -0.030 4.310 4.340 0.000 0.000 0.228 12 R C 0.352 176.510 176.300 -0.236 0.000 1.143 12 R CA 1.045 57.007 56.100 -0.230 0.000 0.945 12 R CB -0.345 29.659 30.300 -0.493 0.000 0.841 12 R HN 0.816 nan 8.270 nan 0.000 0.429 13 H N 0.002 119.119 119.070 0.078 0.000 2.517 13 H HA 0.322 4.879 4.556 0.000 0.000 0.346 13 H C -2.206 173.186 175.328 0.107 0.000 1.222 13 H CA -2.770 53.321 56.048 0.071 0.000 1.314 13 H CB 0.450 30.238 29.762 0.043 0.000 1.609 13 H HN 0.120 nan 8.280 nan 0.000 0.571 14 P HA -0.000 nan 4.420 nan 0.000 0.264 14 P C -2.286 175.129 177.300 0.191 0.000 1.193 14 P CA -0.670 62.538 63.100 0.181 0.000 0.763 14 P CB -0.159 31.616 31.700 0.125 0.000 0.810 15 P HA 0.049 nan 4.420 nan 0.000 0.271 15 P C -0.569 176.820 177.300 0.148 0.000 1.220 15 P CA 0.416 63.671 63.100 0.260 0.000 0.768 15 P CB 0.816 32.810 31.700 0.490 0.000 0.848 16 E N 3.605 123.854 120.200 0.083 0.000 2.460 16 E HA 0.122 4.472 4.350 0.000 0.000 0.249 16 E C -0.562 176.049 176.600 0.019 0.000 0.962 16 E CA -0.688 55.740 56.400 0.046 0.000 0.787 16 E CB 0.424 30.140 29.700 0.026 0.000 1.341 16 E HN 0.327 nan 8.360 nan 0.000 0.407 17 N N 2.356 121.079 118.700 0.039 0.000 2.217 17 N HA -0.102 4.638 4.740 0.000 0.000 0.268 17 N C 0.977 176.488 175.510 0.002 0.000 1.290 17 N CA 1.931 54.999 53.050 0.029 0.000 0.831 17 N CB 0.957 39.471 38.487 0.045 0.000 1.057 17 N HN 0.949 nan 8.380 nan 0.000 0.481 18 G N 1.509 110.298 108.800 -0.018 0.000 2.308 18 G HA2 -0.286 3.674 3.960 0.000 0.000 0.221 18 G HA3 -0.286 3.674 3.960 0.000 0.000 0.221 18 G C 0.219 175.096 174.900 -0.039 0.000 1.032 18 G CA 0.275 45.363 45.100 -0.019 0.000 0.623 18 G HN 0.640 nan 8.290 nan 0.000 0.506 19 K N 1.869 122.238 120.400 -0.051 0.000 2.172 19 K HA 0.564 4.884 4.320 0.000 0.000 0.276 19 K C -2.197 174.340 176.600 -0.105 0.000 1.013 19 K CA -1.952 54.301 56.287 -0.057 0.000 0.913 19 K CB 1.516 33.994 32.500 -0.036 0.000 1.055 19 K HN 0.089 nan 8.250 nan 0.000 0.461 20 P HA 0.110 nan 4.420 nan 0.000 0.274 20 P C -0.701 176.550 177.300 -0.081 0.000 1.264 20 P CA -0.312 62.729 63.100 -0.099 0.000 0.795 20 P CB 0.517 32.197 31.700 -0.032 0.000 1.064 21 N N -1.481 117.205 118.700 -0.023 0.000 3.352 21 N HA 0.219 4.959 4.740 0.000 0.000 0.325 21 N C -2.111 173.525 175.510 0.211 0.000 1.375 21 N CA -0.208 52.911 53.050 0.115 0.000 0.842 21 N CB 0.419 38.931 38.487 0.042 0.000 1.810 21 N HN 0.042 nan 8.380 nan 0.000 0.418 22 I N 1.930 122.618 120.570 0.197 0.000 2.619 22 I HA 0.444 4.614 4.170 0.000 0.000 0.292 22 I C -0.760 175.222 176.117 -0.224 0.000 1.100 22 I CA -0.499 60.817 61.300 0.026 0.000 1.043 22 I CB 1.626 39.569 38.000 -0.095 0.000 1.239 22 I HN 0.503 nan 8.210 nan 0.000 0.420 23 L N 7.006 127.888 121.223 -0.568 0.000 2.298 23 L HA 0.516 4.856 4.340 0.000 0.000 0.284 23 L C -0.689 175.812 176.870 -0.615 0.000 1.013 23 L CA -0.072 54.180 54.840 -0.980 0.000 0.824 23 L CB 0.768 41.777 42.059 -1.750 0.000 1.221 23 L HN 0.411 nan 8.230 nan 0.000 0.418 24 N N 3.773 122.058 118.700 -0.693 0.000 2.421 24 N HA 0.309 5.049 4.740 0.000 0.000 0.285 24 N C -1.199 173.966 175.510 -0.574 0.000 1.027 24 N CA -0.312 52.373 53.050 -0.608 0.000 0.918 24 N CB 1.860 39.818 38.487 -0.881 0.000 1.152 24 N HN 0.580 nan 8.380 nan 0.000 0.485 25 c N 4.227 122.682 118.600 -0.242 0.000 2.264 25 c HA 0.350 4.921 4.570 0.000 0.000 0.322 25 c C -0.647 173.503 174.090 0.099 0.000 1.210 25 c CA -0.742 55.531 56.329 -0.092 0.000 1.539 25 c CB -1.583 40.882 42.510 -0.076 0.000 2.167 25 c HN 0.636 nan 8.230 nan 0.000 0.463 26 Y N 6.406 126.746 120.300 0.067 0.000 2.594 26 Y HA 0.548 5.098 4.550 0.000 0.000 0.342 26 Y C -0.272 175.730 175.900 0.169 0.000 1.010 26 Y CA -0.467 57.740 58.100 0.179 0.000 1.270 26 Y CB 0.652 39.313 38.460 0.334 0.000 1.125 26 Y HN 0.540 nan 8.280 nan 0.000 0.513 27 V N 6.403 126.324 119.914 0.012 0.000 2.407 27 V HA 0.584 4.704 4.120 0.000 0.000 0.278 27 V C 0.263 176.367 176.094 0.017 0.000 1.037 27 V CA -0.028 62.254 62.300 -0.031 0.000 0.900 27 V CB 0.950 32.732 31.823 -0.070 0.000 0.983 27 V HN 0.849 nan 8.190 nan 0.000 0.459 28 T N 1.131 115.700 114.554 0.025 0.000 2.654 28 T HA 0.539 4.889 4.350 0.000 0.000 0.289 28 T C 0.044 174.876 174.700 0.219 0.000 1.062 28 T CA -0.347 61.810 62.100 0.094 0.000 1.041 28 T CB 1.540 70.247 68.868 -0.268 0.000 1.417 28 T HN 0.375 nan 8.240 nan 0.000 0.510 29 Q N -0.836 119.025 119.800 0.102 0.000 2.393 29 Q HA -0.141 4.199 4.340 0.000 0.000 0.235 29 Q C -0.298 175.801 176.000 0.165 0.000 0.823 29 Q CA 1.483 57.343 55.803 0.095 0.000 1.284 29 Q CB -2.399 26.384 28.738 0.076 0.000 1.669 29 Q HN 0.704 nan 8.270 nan 0.000 0.597 30 F N -1.628 118.353 119.950 0.053 0.000 2.457 30 F HA 0.816 5.343 4.527 0.000 0.000 0.330 30 F C 0.075 176.027 175.800 0.253 0.000 1.069 30 F CA -0.735 57.266 58.000 0.002 0.000 1.009 30 F CB 1.207 40.030 39.000 -0.295 0.000 1.276 30 F HN 0.107 nan 8.300 nan 0.000 0.492 31 H N -0.275 119.015 119.070 0.366 0.000 3.120 31 H HA 0.282 4.838 4.556 0.000 0.000 0.314 31 H C -3.131 172.452 175.328 0.425 0.000 1.151 31 H CA -1.369 54.910 56.048 0.385 0.000 1.404 31 H CB 1.954 31.882 29.762 0.276 0.000 2.031 31 H HN 0.549 nan 8.280 nan 0.000 0.513 32 P HA 0.019 nan 4.420 nan 0.000 0.271 32 P C -2.254 174.956 177.300 -0.150 0.000 1.238 32 P CA -0.967 61.889 63.100 -0.407 0.000 0.794 32 P CB 0.384 31.972 31.700 -0.186 0.000 0.959 33 P HA -0.069 nan 4.420 nan 0.000 0.223 33 P C 0.647 177.982 177.300 0.058 0.000 1.151 33 P CA 1.031 63.777 63.100 -0.590 0.000 0.787 33 P CB -0.397 30.526 31.700 -1.295 0.000 0.788 34 H N 0.340 119.369 119.070 -0.069 0.000 3.046 34 H HA 0.270 4.826 4.556 0.000 0.000 0.303 34 H C -0.468 174.910 175.328 0.084 0.000 1.002 34 H CA -0.166 55.870 56.048 -0.021 0.000 1.460 34 H CB -0.106 29.606 29.762 -0.083 0.000 1.493 34 H HN 0.001 nan 8.280 nan 0.000 0.559 35 I N 4.775 125.437 120.570 0.154 0.000 2.775 35 I HA 0.182 4.352 4.170 0.000 0.000 0.295 35 I C -1.366 174.698 176.117 -0.089 0.000 1.287 35 I CA -0.657 60.597 61.300 -0.076 0.000 1.029 35 I CB 2.218 40.035 38.000 -0.304 0.000 1.282 35 I HN 0.674 nan 8.210 nan 0.000 0.426 36 E N 7.677 127.785 120.200 -0.152 0.000 2.171 36 E HA 0.572 4.922 4.350 0.000 0.000 0.271 36 E C -1.200 175.337 176.600 -0.105 0.000 0.916 36 E CA -0.691 55.650 56.400 -0.099 0.000 0.774 36 E CB 2.862 32.497 29.700 -0.108 0.000 1.128 36 E HN 0.413 nan 8.360 nan 0.000 0.403 37 I N 2.691 123.215 120.570 -0.077 0.000 2.497 37 I HA 0.141 4.311 4.170 0.000 0.000 0.284 37 I C -0.534 175.544 176.117 -0.065 0.000 1.060 37 I CA -0.369 60.882 61.300 -0.081 0.000 1.071 37 I CB 1.680 39.634 38.000 -0.077 0.000 1.216 37 I HN 0.320 nan 8.210 nan 0.000 0.442 38 Q N 5.984 125.744 119.800 -0.066 0.000 2.266 38 Q HA 0.671 5.011 4.340 0.000 0.000 0.261 38 Q C -0.906 175.055 176.000 -0.065 0.000 0.985 38 Q CA -0.754 55.014 55.803 -0.058 0.000 0.873 38 Q CB 3.097 31.805 28.738 -0.050 0.000 1.306 38 Q HN 0.519 nan 8.270 nan 0.000 0.447 39 M N 2.935 122.499 119.600 -0.059 0.000 2.311 39 M HA 0.476 4.956 4.480 0.000 0.000 0.325 39 M C -1.258 175.028 176.300 -0.024 0.000 1.061 39 M CA -0.552 54.711 55.300 -0.061 0.000 0.957 39 M CB 1.371 33.917 32.600 -0.090 0.000 1.646 39 M HN 0.407 nan 8.290 nan 0.000 0.434 40 L N 2.385 123.606 121.223 -0.003 0.000 2.333 40 L HA 0.637 4.977 4.340 0.000 0.000 0.269 40 L C -0.321 176.592 176.870 0.073 0.000 1.010 40 L CA -0.849 54.003 54.840 0.021 0.000 0.818 40 L CB 1.876 43.927 42.059 -0.013 0.000 1.306 40 L HN 0.597 nan 8.230 nan 0.000 0.430 41 K N 2.420 122.824 120.400 0.006 0.000 2.572 41 K HA 0.275 4.595 4.320 0.000 0.000 0.244 41 K C -0.716 175.804 176.600 -0.133 0.000 0.965 41 K CA -0.414 55.782 56.287 -0.152 0.000 0.943 41 K CB 0.471 32.940 32.500 -0.051 0.000 1.154 41 K HN 0.695 nan 8.250 nan 0.000 0.447 42 N N 3.100 121.715 118.700 -0.143 0.000 2.758 42 N HA -0.200 4.540 4.740 0.000 0.000 0.248 42 N C 0.556 176.063 175.510 -0.006 0.000 1.076 42 N CA 1.423 54.439 53.050 -0.058 0.000 0.696 42 N CB -1.253 37.192 38.487 -0.070 0.000 0.979 42 N HN 1.105 nan 8.380 nan 0.000 0.550 43 G N -0.699 108.114 108.800 0.021 0.000 2.304 43 G HA2 -0.398 3.562 3.960 0.000 0.000 0.252 43 G HA3 -0.398 3.562 3.960 0.000 0.000 0.252 43 G C 0.063 174.969 174.900 0.010 0.000 1.014 43 G CA 1.074 46.192 45.100 0.030 0.000 0.619 43 G HN 0.809 nan 8.290 nan 0.000 0.525 44 K N 1.086 121.486 120.400 0.000 0.000 2.144 44 K HA 0.576 4.896 4.320 0.000 0.000 0.270 44 K C 0.122 176.722 176.600 0.000 0.000 1.005 44 K CA -0.581 55.706 56.287 0.000 0.000 0.932 44 K CB 1.555 34.055 32.500 0.000 0.000 1.021 44 K HN 0.236 nan 8.250 nan 0.000 0.462 45 K N 3.924 124.323 120.400 -0.002 0.000 2.368 45 K HA 0.124 4.444 4.320 0.000 0.000 0.282 45 K C -0.455 176.147 176.600 0.003 0.000 1.035 45 K CA -0.433 55.851 56.287 -0.005 0.000 0.973 45 K CB 0.470 32.963 32.500 -0.011 0.000 0.957 45 K HN 0.603 nan 8.250 nan 0.000 0.474 46 I N 7.767 128.340 120.570 0.005 0.000 2.395 46 I HA 0.098 4.268 4.170 0.000 0.000 0.289 46 I C -1.040 175.073 176.117 -0.008 0.000 1.023 46 I CA -1.977 59.330 61.300 0.012 0.000 1.350 46 I CB 1.266 39.278 38.000 0.019 0.000 1.409 46 I HN 0.723 nan 8.210 nan 0.000 0.507 47 P HA -0.120 nan 4.420 nan 0.000 0.202 47 P C 0.084 177.369 177.300 -0.026 0.000 1.189 47 P CA 1.002 64.095 63.100 -0.012 0.000 0.921 47 P CB 0.183 31.881 31.700 -0.003 0.000 0.756 48 K N 0.681 121.066 120.400 -0.026 0.000 2.110 48 K HA 0.305 4.625 4.320 0.000 0.000 0.260 48 K C -0.649 175.904 176.600 -0.077 0.000 1.126 48 K CA -0.152 56.110 56.287 -0.042 0.000 1.005 48 K CB -0.068 32.414 32.500 -0.030 0.000 1.336 48 K HN -0.010 nan 8.250 nan 0.000 0.369 49 V N 3.944 123.802 119.914 -0.094 0.000 2.384 49 V HA 0.097 4.217 4.120 0.000 0.000 0.287 49 V C 0.099 176.080 176.094 -0.187 0.000 1.020 49 V CA -0.920 61.291 62.300 -0.148 0.000 0.850 49 V CB 1.521 33.276 31.823 -0.115 0.000 0.987 49 V HN 0.530 nan 8.190 nan 0.000 0.436 50 E N 4.205 124.196 120.200 -0.348 0.000 2.316 50 E HA 0.338 4.688 4.350 0.000 0.000 0.275 50 E C -0.577 175.881 176.600 -0.236 0.000 1.029 50 E CA -0.274 55.905 56.400 -0.369 0.000 0.871 50 E CB 1.391 30.613 29.700 -0.797 0.000 1.022 50 E HN 0.463 nan 8.360 nan 0.000 0.418 51 M N 2.133 121.684 119.600 -0.083 0.000 2.190 51 M HA 0.127 4.607 4.480 0.000 0.000 0.312 51 M C -0.049 176.283 176.300 0.055 0.000 0.990 51 M CA -0.417 54.883 55.300 -0.001 0.000 0.927 51 M CB 1.503 34.102 32.600 -0.001 0.000 1.571 51 M HN 0.469 nan 8.290 nan 0.000 0.427 52 S N 2.451 118.218 115.700 0.112 0.000 2.612 52 S HA 0.285 4.755 4.470 0.000 0.000 0.253 52 S C -0.225 174.426 174.600 0.084 0.000 1.346 52 S CA -0.411 57.863 58.200 0.123 0.000 0.976 52 S CB 0.329 63.639 63.200 0.183 0.000 0.949 52 S HN 0.677 nan 8.310 nan 0.000 0.584 53 D N 0.752 121.192 120.400 0.066 0.000 2.193 53 D HA 0.152 4.792 4.640 0.000 0.000 0.249 53 D C 0.141 176.452 176.300 0.017 0.000 1.034 53 D CA -0.375 53.650 54.000 0.042 0.000 0.902 53 D CB 1.013 41.835 40.800 0.036 0.000 1.182 53 D HN 0.706 nan 8.370 nan 0.000 0.436 54 M N 1.693 121.314 119.600 0.034 0.000 2.394 54 M HA -0.105 4.375 4.480 0.000 0.000 0.394 54 M C -0.839 175.475 176.300 0.022 0.000 1.611 54 M CA 1.060 56.394 55.300 0.057 0.000 0.941 54 M CB -0.227 32.425 32.600 0.088 0.000 2.094 54 M HN 0.173 nan 8.290 nan 0.000 0.485 55 S N 5.142 120.756 115.700 -0.143 0.000 2.627 55 S HA 0.909 5.379 4.470 0.000 0.000 0.283 55 S C -1.130 173.266 174.600 -0.339 0.000 1.127 55 S CA -0.726 57.272 58.200 -0.337 0.000 0.863 55 S CB 1.917 64.707 63.200 -0.683 0.000 1.121 55 S HN 0.709 nan 8.310 nan 0.000 0.479 56 F N -1.028 118.727 119.950 -0.324 0.000 2.662 56 F HA 0.893 5.420 4.527 0.000 0.000 0.312 56 F C -0.688 175.091 175.800 -0.035 0.000 1.113 56 F CA -0.764 57.042 58.000 -0.324 0.000 0.951 56 F CB 0.790 39.312 39.000 -0.798 0.000 1.344 56 F HN 0.448 nan 8.300 nan 0.000 0.462 57 S N 0.732 116.570 115.700 0.230 0.000 2.726 57 S HA 0.393 4.863 4.470 0.000 0.000 0.308 57 S C 0.591 175.176 174.600 -0.024 0.000 1.115 57 S CA -1.028 57.209 58.200 0.062 0.000 0.965 57 S CB 1.884 65.109 63.200 0.042 0.000 1.145 57 S HN 0.749 nan 8.310 nan 0.000 0.532 58 K N 1.426 121.730 120.400 -0.159 0.000 2.127 58 K HA -0.224 4.096 4.320 0.000 0.000 0.212 58 K C 1.038 177.366 176.600 -0.453 0.000 1.050 58 K CA 2.034 58.135 56.287 -0.310 0.000 0.929 58 K CB -0.390 31.976 32.500 -0.223 0.000 0.715 58 K HN 0.718 nan 8.250 nan 0.000 0.457 59 D N -1.013 119.241 120.400 -0.242 0.000 2.332 59 D HA -0.142 4.498 4.640 0.000 0.000 0.244 59 D C -0.263 176.005 176.300 -0.053 0.000 1.136 59 D CA 0.100 53.984 54.000 -0.192 0.000 0.884 59 D CB -0.730 40.035 40.800 -0.059 0.000 0.906 59 D HN 0.495 nan 8.370 nan 0.000 0.520 60 W N 0.179 121.475 121.300 -0.008 0.000 2.323 60 W HA -0.285 4.375 4.660 0.000 0.000 0.261 60 W C 0.303 176.621 176.519 -0.334 0.000 1.029 60 W CA 0.414 57.647 57.345 -0.187 0.000 0.499 60 W CB -2.385 26.949 29.460 -0.210 0.000 2.045 60 W HN 0.239 nan 8.180 nan 0.000 1.374 61 S N 0.296 115.992 115.700 -0.007 0.000 2.554 61 S HA 0.723 5.193 4.470 0.000 0.000 0.278 61 S C -0.206 174.222 174.600 -0.287 0.000 1.242 61 S CA -0.937 57.203 58.200 -0.100 0.000 1.051 61 S CB 1.100 64.304 63.200 0.007 0.000 0.986 61 S HN 0.064 nan 8.310 nan 0.000 0.502 62 F N 1.580 121.376 119.950 -0.257 0.000 2.375 62 F HA 0.588 5.115 4.527 0.000 0.000 0.313 62 F C 0.215 175.609 175.800 -0.677 0.000 1.176 62 F CA -0.396 57.304 58.000 -0.500 0.000 1.142 62 F CB 0.645 39.192 39.000 -0.755 0.000 1.275 62 F HN 0.799 nan 8.300 nan 0.000 0.544 63 Y N -1.035 119.144 120.300 -0.202 0.000 2.565 63 Y HA 0.754 5.304 4.550 0.000 0.000 0.330 63 Y C -1.890 174.161 175.900 0.250 0.000 1.150 63 Y CA -1.949 56.180 58.100 0.047 0.000 1.055 63 Y CB 0.697 39.128 38.460 -0.048 0.000 1.337 63 Y HN 0.455 nan 8.280 nan 0.000 0.457 64 I N 3.474 124.342 120.570 0.497 0.000 2.828 64 I HA 0.482 4.652 4.170 0.000 0.000 0.302 64 I C -1.630 174.716 176.117 0.382 0.000 1.101 64 I CA -1.190 60.324 61.300 0.357 0.000 1.031 64 I CB 2.495 40.662 38.000 0.279 0.000 1.231 64 I HN 0.657 nan 8.210 nan 0.000 0.427 65 L N 5.122 126.558 121.223 0.356 0.000 2.353 65 L HA 0.738 5.078 4.340 0.000 0.000 0.270 65 L C -0.377 176.628 176.870 0.226 0.000 1.003 65 L CA -0.136 54.919 54.840 0.359 0.000 0.862 65 L CB 1.061 43.354 42.059 0.389 0.000 1.221 65 L HN 0.655 nan 8.230 nan 0.000 0.430 66 A N 3.816 126.718 122.820 0.137 0.000 2.306 66 A HA 0.781 5.101 4.320 0.000 0.000 0.314 66 A C -0.864 176.732 177.584 0.020 0.000 1.164 66 A CA -0.031 52.026 52.037 0.034 0.000 0.822 66 A CB 0.277 19.264 19.000 -0.021 0.000 1.130 66 A HN 1.014 nan 8.150 nan 0.000 0.496 67 H N -1.319 117.695 119.070 -0.093 0.000 2.990 67 H HA 0.878 5.434 4.556 0.000 0.000 0.336 67 H C -0.687 174.554 175.328 -0.145 0.000 1.306 67 H CA -0.093 55.857 56.048 -0.164 0.000 1.118 67 H CB 1.550 31.218 29.762 -0.156 0.000 1.856 67 H HN 0.770 nan 8.280 nan 0.000 0.538 68 T N -0.541 113.959 114.554 -0.091 0.000 2.775 68 T HA 0.263 4.613 4.350 0.000 0.000 0.320 68 T C -1.495 173.187 174.700 -0.030 0.000 1.597 68 T CA -0.849 61.194 62.100 -0.094 0.000 1.022 68 T CB 1.351 70.136 68.868 -0.140 0.000 1.485 68 T HN 0.772 nan 8.240 nan 0.000 0.494 69 E N 1.303 121.525 120.200 0.037 0.000 2.349 69 E HA 0.627 4.977 4.350 0.000 0.000 0.265 69 E C -0.728 175.985 176.600 0.189 0.000 1.064 69 E CA -0.429 56.038 56.400 0.112 0.000 0.886 69 E CB 0.789 30.541 29.700 0.087 0.000 1.036 69 E HN 0.478 nan 8.360 nan 0.000 0.413 70 F N -1.946 117.919 119.950 -0.141 0.000 2.799 70 F HA 0.380 4.907 4.527 0.000 0.000 0.316 70 F C -1.704 174.014 175.800 -0.137 0.000 1.155 70 F CA -1.139 56.757 58.000 -0.174 0.000 0.916 70 F CB 0.886 39.597 39.000 -0.481 0.000 1.294 70 F HN 0.164 nan 8.300 nan 0.000 0.447 71 T N 4.062 118.362 114.554 -0.424 0.000 2.934 71 T HA 0.464 4.814 4.350 0.000 0.000 0.328 71 T C -2.920 171.545 174.700 -0.392 0.000 1.068 71 T CA -1.126 60.679 62.100 -0.492 0.000 1.018 71 T CB 1.397 70.168 68.868 -0.161 0.000 1.009 71 T HN 0.550 nan 8.240 nan 0.000 0.471 72 P HA 0.208 nan 4.420 nan 0.000 0.267 72 P C -0.305 177.071 177.300 0.126 0.000 1.200 72 P CA 0.071 63.172 63.100 0.003 0.000 0.772 72 P CB 0.612 32.435 31.700 0.206 0.000 0.855 73 T N -2.000 112.704 114.554 0.250 0.000 2.792 73 T HA 0.275 4.625 4.350 0.000 0.000 0.303 73 T C 0.882 175.674 174.700 0.153 0.000 1.310 73 T CA -0.752 61.439 62.100 0.151 0.000 1.007 73 T CB 1.415 70.357 68.868 0.123 0.000 1.335 73 T HN 0.279 nan 8.240 nan 0.000 0.504 74 E N 0.437 120.691 120.200 0.089 0.000 2.072 74 E HA -0.090 4.260 4.350 0.000 0.000 0.191 74 E C 1.870 178.509 176.600 0.064 0.000 0.985 74 E CA 1.780 58.217 56.400 0.063 0.000 0.801 74 E CB -0.360 29.360 29.700 0.035 0.000 0.750 74 E HN 0.725 nan 8.360 nan 0.000 0.452 75 T N 1.606 116.196 114.554 0.061 0.000 2.569 75 T HA -0.127 4.223 4.350 0.000 0.000 0.263 75 T C 0.634 175.359 174.700 0.042 0.000 1.074 75 T CA 1.069 63.194 62.100 0.043 0.000 1.176 75 T CB -0.452 68.438 68.868 0.037 0.000 0.863 75 T HN 0.104 nan 8.240 nan 0.000 0.410 76 D N 2.266 122.700 120.400 0.057 0.000 2.455 76 D HA 0.170 4.810 4.640 0.000 0.000 0.241 76 D C 0.222 176.526 176.300 0.007 0.000 1.138 76 D CA 0.615 54.598 54.000 -0.028 0.000 0.877 76 D CB 0.750 41.519 40.800 -0.053 0.000 1.187 76 D HN 0.309 nan 8.370 nan 0.000 0.451 77 T N 1.764 116.252 114.554 -0.111 0.000 2.786 77 T HA 0.448 4.798 4.350 0.000 0.000 0.283 77 T C -1.022 173.654 174.700 -0.039 0.000 0.992 77 T CA -0.651 61.486 62.100 0.061 0.000 0.954 77 T CB 0.201 69.121 68.868 0.087 0.000 0.934 77 T HN 0.149 nan 8.240 nan 0.000 0.440 78 Y N 2.490 123.014 120.300 0.374 0.000 2.457 78 Y HA 0.798 5.348 4.550 0.000 0.000 0.333 78 Y C 0.620 176.647 175.900 0.211 0.000 1.119 78 Y CA -0.490 57.764 58.100 0.257 0.000 1.143 78 Y CB 2.163 40.744 38.460 0.202 0.000 1.230 78 Y HN 1.064 nan 8.280 nan 0.000 0.469 79 A N 0.395 123.323 122.820 0.180 0.000 2.581 79 A HA 0.711 5.031 4.320 0.000 0.000 0.290 79 A C -1.928 175.601 177.584 -0.091 0.000 1.119 79 A CA -0.725 51.276 52.037 -0.059 0.000 0.670 79 A CB 1.186 19.930 19.000 -0.427 0.000 1.280 79 A HN 0.815 nan 8.150 nan 0.000 0.425 80 c N 0.372 118.880 118.600 -0.155 0.000 2.481 80 c HA 0.839 5.409 4.570 0.000 0.000 0.324 80 c C -0.381 173.628 174.090 -0.136 0.000 1.170 80 c CA -0.415 55.844 56.329 -0.117 0.000 1.361 80 c CB 0.680 43.139 42.510 -0.084 0.000 1.977 80 c HN 0.969 nan 8.230 nan 0.000 0.459 81 R N 4.390 124.823 120.500 -0.112 0.000 2.562 81 R HA 0.827 5.167 4.340 0.000 0.000 0.298 81 R C -1.761 174.487 176.300 -0.088 0.000 0.961 81 R CA -0.388 55.652 56.100 -0.101 0.000 0.881 81 R CB 1.671 31.919 30.300 -0.087 0.000 1.159 81 R HN 0.616 nan 8.270 nan 0.000 0.450 82 V N 4.879 124.741 119.914 -0.086 0.000 2.444 82 V HA 0.334 4.455 4.120 0.000 0.000 0.294 82 V C -0.453 175.589 176.094 -0.086 0.000 1.022 82 V CA -0.738 61.500 62.300 -0.103 0.000 0.850 82 V CB 1.617 33.364 31.823 -0.127 0.000 0.992 82 V HN 0.710 nan 8.190 nan 0.000 0.426 83 K N 4.011 124.355 120.400 -0.092 0.000 2.138 83 K HA 0.725 5.045 4.320 0.000 0.000 0.263 83 K C -1.142 175.418 176.600 -0.066 0.000 0.965 83 K CA -0.484 55.756 56.287 -0.079 0.000 0.868 83 K CB 1.384 33.827 32.500 -0.096 0.000 1.083 83 K HN 0.917 nan 8.250 nan 0.000 0.443 84 H N 0.972 119.939 119.070 -0.171 0.000 3.043 84 H HA 0.105 4.661 4.556 0.000 0.000 0.317 84 H C -0.405 174.857 175.328 -0.111 0.000 1.321 84 H CA -0.481 55.457 56.048 -0.183 0.000 1.243 84 H CB 1.341 30.988 29.762 -0.191 0.000 1.924 84 H HN 0.736 nan 8.280 nan 0.000 0.527 85 D N 1.267 121.170 120.400 -0.830 0.000 2.178 85 D HA -0.147 4.493 4.640 0.000 0.000 0.201 85 D C 1.684 177.897 176.300 -0.144 0.000 0.980 85 D CA 1.813 55.557 54.000 -0.427 0.000 0.842 85 D CB -0.079 40.474 40.800 -0.411 0.000 0.948 85 D HN 0.514 nan 8.370 nan 0.000 0.472 86 S N -0.484 115.267 115.700 0.085 0.000 2.595 86 S HA -0.044 4.426 4.470 0.000 0.000 0.235 86 S C 0.888 175.573 174.600 0.141 0.000 0.974 86 S CA 0.203 58.536 58.200 0.222 0.000 0.942 86 S CB -0.210 63.213 63.200 0.372 0.000 0.766 86 S HN 0.122 nan 8.310 nan 0.000 0.536 87 M N -0.090 119.569 119.600 0.100 0.000 2.464 87 M HA 0.633 5.113 4.480 0.000 0.000 0.308 87 M C 0.802 177.110 176.300 0.013 0.000 1.127 87 M CA -0.406 54.927 55.300 0.054 0.000 0.913 87 M CB 2.155 34.789 32.600 0.056 0.000 1.689 87 M HN 0.019 nan 8.290 nan 0.000 0.445 88 A N 0.942 123.768 122.820 0.010 0.000 1.903 88 A HA 0.145 4.465 4.320 0.000 0.000 0.213 88 A C 0.562 178.142 177.584 -0.008 0.000 1.185 88 A CA 1.312 53.347 52.037 -0.003 0.000 0.628 88 A CB 0.118 19.119 19.000 0.002 0.000 0.830 88 A HN 0.757 nan 8.150 nan 0.000 0.446 89 E N -0.574 119.626 120.200 -0.001 0.000 2.227 89 E HA 0.548 4.898 4.350 0.000 0.000 0.268 89 E C -2.645 173.951 176.600 -0.005 0.000 0.907 89 E CA -2.386 54.011 56.400 -0.004 0.000 0.786 89 E CB 1.306 31.008 29.700 0.003 0.000 1.191 89 E HN 0.072 nan 8.360 nan 0.000 0.411 90 P HA 0.027 nan 4.420 nan 0.000 0.272 90 P C -1.202 176.089 177.300 -0.015 0.000 1.239 90 P CA 0.102 63.188 63.100 -0.022 0.000 0.807 90 P CB 0.370 32.052 31.700 -0.030 0.000 0.951 91 K N -0.003 120.380 120.400 -0.027 0.000 2.471 91 K HA 0.497 4.817 4.320 0.000 0.000 0.252 91 K C -1.314 175.258 176.600 -0.046 0.000 0.938 91 K CA -0.366 55.908 56.287 -0.021 0.000 0.796 91 K CB 1.038 33.529 32.500 -0.015 0.000 1.161 91 K HN 0.293 nan 8.250 nan 0.000 0.425 92 T N 2.673 117.197 114.554 -0.049 0.000 2.829 92 T HA 0.483 4.833 4.350 0.000 0.000 0.280 92 T C -1.190 173.425 174.700 -0.142 0.000 0.999 92 T CA -0.758 61.259 62.100 -0.138 0.000 0.983 92 T CB 1.417 70.170 68.868 -0.191 0.000 0.968 92 T HN 0.448 nan 8.240 nan 0.000 0.446 93 V N 1.757 121.553 119.914 -0.196 0.000 2.709 93 V HA 0.725 4.845 4.120 0.000 0.000 0.308 93 V C -1.831 174.166 176.094 -0.161 0.000 1.062 93 V CA -1.004 61.252 62.300 -0.072 0.000 0.901 93 V CB 1.200 33.045 31.823 0.037 0.000 1.003 93 V HN 0.791 nan 8.190 nan 0.000 0.425 94 Y N 3.533 123.902 120.300 0.114 0.000 2.320 94 Y HA 0.526 5.076 4.550 0.000 0.000 0.324 94 Y C 0.244 176.286 175.900 0.237 0.000 1.190 94 Y CA -0.019 58.177 58.100 0.161 0.000 1.215 94 Y CB 1.000 39.531 38.460 0.118 0.000 1.221 94 Y HN 0.940 nan 8.280 nan 0.000 0.486 95 W N 3.870 125.303 121.300 0.221 0.000 2.123 95 W HA 0.235 4.895 4.660 0.000 0.000 0.351 95 W C -0.626 176.008 176.519 0.193 0.000 1.292 95 W CA -0.148 57.303 57.345 0.177 0.000 1.263 95 W CB 0.458 30.026 29.460 0.181 0.000 1.165 95 W HN 0.486 nan 8.180 nan 0.000 0.590 96 D N 3.874 123.995 120.400 -0.464 0.000 2.318 96 D HA 0.066 4.706 4.640 0.000 0.000 0.233 96 D C 1.227 177.179 176.300 -0.580 0.000 1.348 96 D CA -0.447 53.255 54.000 -0.497 0.000 0.983 96 D CB 0.751 41.492 40.800 -0.100 0.000 1.416 96 D HN 0.621 nan 8.370 nan 0.000 0.558 97 R N 1.829 121.783 120.500 -0.910 0.000 2.226 97 R HA -0.148 4.192 4.340 0.000 0.000 0.246 97 R C -0.059 176.197 176.300 -0.074 0.000 1.161 97 R CA 1.240 57.118 56.100 -0.371 0.000 0.997 97 R CB -0.014 30.076 30.300 -0.349 0.000 0.870 97 R HN 0.125 nan 8.270 nan 0.000 0.465 98 D N -0.138 120.202 120.400 -0.100 0.000 2.354 98 D HA 0.102 4.742 4.640 0.000 0.000 0.209 98 D C 0.705 177.014 176.300 0.014 0.000 1.015 98 D CA 0.591 54.577 54.000 -0.025 0.000 0.867 98 D CB 0.226 41.003 40.800 -0.037 0.000 0.933 98 D HN 0.201 nan 8.370 nan 0.000 0.520 99 M N 0.000 119.619 119.600 0.031 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.343 55.300 0.071 0.000 0.988 99 M CB 0.000 32.647 32.600 0.079 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411