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 1ffn_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHDSMAE PKTVYWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.317 176.300 0.028 0.000 1.140 0 M CA 0.000 55.315 55.300 0.025 0.000 0.988 0 M CB 0.000 32.607 32.600 0.012 0.000 1.302 1 I N 0.193 120.798 120.570 0.058 0.000 4.014 1 I HA 0.060 4.281 4.170 0.085 0.000 0.339 1 I C 0.464 176.688 176.117 0.179 0.000 1.357 1 I CA -0.028 61.322 61.300 0.082 0.000 1.070 1 I CB 0.520 38.581 38.000 0.101 0.000 1.809 1 I HN 0.236 nan 8.210 nan 0.000 0.664 2 Q N 2.113 122.011 119.800 0.164 0.000 2.852 2 Q HA 0.636 5.027 4.340 0.085 0.000 0.262 2 Q C -0.604 175.514 176.000 0.196 0.000 1.051 2 Q CA -0.800 55.165 55.803 0.270 0.000 0.894 2 Q CB 2.548 31.450 28.738 0.274 0.000 1.381 2 Q HN 0.110 nan 8.270 nan 0.000 0.501 3 K N 0.141 120.689 120.400 0.247 0.000 2.577 3 K HA 0.161 4.531 4.320 0.085 0.000 0.267 3 K C -1.437 175.267 176.600 0.174 0.000 0.979 3 K CA -0.128 56.258 56.287 0.165 0.000 0.942 3 K CB 1.672 34.247 32.500 0.125 0.000 1.343 3 K HN 0.662 nan 8.250 nan 0.000 0.436 4 T N 6.251 120.886 114.554 0.136 0.000 2.819 4 T HA 0.032 4.433 4.350 0.085 0.000 0.282 4 T C -2.197 172.567 174.700 0.107 0.000 1.013 4 T CA -0.064 62.107 62.100 0.120 0.000 1.159 4 T CB 0.152 69.072 68.868 0.087 0.000 1.007 4 T HN 0.387 nan 8.240 nan 0.000 0.514 5 P HA 0.285 nan 4.420 nan 0.000 0.282 5 P C -0.922 176.418 177.300 0.068 0.000 1.259 5 P CA -0.784 62.376 63.100 0.099 0.000 0.826 5 P CB 0.932 32.650 31.700 0.030 0.000 1.064 6 Q N 1.242 121.082 119.800 0.066 0.000 2.337 6 Q HA 0.600 4.991 4.340 0.085 0.000 0.266 6 Q C -0.213 175.806 176.000 0.032 0.000 1.023 6 Q CA -0.594 55.237 55.803 0.046 0.000 0.829 6 Q CB 2.182 30.944 28.738 0.040 0.000 1.306 6 Q HN 0.482 nan 8.270 nan 0.000 0.449 7 I N 1.030 121.632 120.570 0.053 0.000 2.608 7 I HA 0.410 4.631 4.170 0.085 0.000 0.295 7 I C -0.335 175.864 176.117 0.136 0.000 1.049 7 I CA -0.706 60.638 61.300 0.073 0.000 1.063 7 I CB 2.202 40.233 38.000 0.053 0.000 1.248 7 I HN 0.276 nan 8.210 nan 0.000 0.424 8 Q N 4.140 124.074 119.800 0.224 0.000 2.263 8 Q HA 0.492 4.883 4.340 0.085 0.000 0.266 8 Q C -1.623 174.646 176.000 0.448 0.000 1.002 8 Q CA -0.578 55.414 55.803 0.314 0.000 0.790 8 Q CB 3.447 32.373 28.738 0.314 0.000 1.272 8 Q HN 0.437 nan 8.270 nan 0.000 0.435 9 V N 4.194 124.342 119.914 0.391 0.000 2.435 9 V HA 0.638 4.809 4.120 0.085 0.000 0.290 9 V C -0.965 175.452 176.094 0.538 0.000 1.030 9 V CA -0.527 61.968 62.300 0.325 0.000 0.881 9 V CB 0.545 32.518 31.823 0.250 0.000 0.983 9 V HN 0.724 nan 8.190 nan 0.000 0.445 10 Y N 1.378 121.737 120.300 0.099 0.000 2.620 10 Y HA 0.645 5.245 4.550 0.083 0.000 0.331 10 Y C -0.293 175.571 175.900 -0.060 0.000 1.173 10 Y CA -1.314 56.887 58.100 0.169 0.000 1.076 10 Y CB 0.529 39.085 38.460 0.161 0.000 1.336 10 Y HN 0.602 nan 8.280 nan 0.000 0.459 11 S N 1.847 117.609 115.700 0.104 0.000 2.603 11 S HA 0.347 4.867 4.470 0.085 0.000 0.268 11 S C 0.946 175.561 174.600 0.026 0.000 1.317 11 S CA -0.226 57.951 58.200 -0.038 0.000 1.012 11 S CB 1.896 65.223 63.200 0.212 0.000 0.926 11 S HN 1.054 nan 8.310 nan 0.000 0.539 12 R N 0.680 121.127 120.500 -0.088 0.000 2.075 12 R HA 0.008 4.399 4.340 0.085 0.000 0.226 12 R C 0.157 176.292 176.300 -0.274 0.000 1.114 12 R CA 0.906 56.881 56.100 -0.209 0.000 0.972 12 R CB -0.092 30.002 30.300 -0.343 0.000 0.869 12 R HN 0.787 nan 8.270 nan 0.000 0.437 13 H N 0.258 119.378 119.070 0.084 0.000 2.616 13 H HA 0.330 4.937 4.556 0.085 0.000 0.353 13 H C -2.343 173.060 175.328 0.125 0.000 1.170 13 H CA -2.669 53.429 56.048 0.084 0.000 1.212 13 H CB 1.503 31.296 29.762 0.051 0.000 1.653 13 H HN 0.140 nan 8.280 nan 0.000 0.537 14 P HA 0.028 nan 4.420 nan 0.000 0.267 14 P C -2.484 174.939 177.300 0.206 0.000 1.205 14 P CA -1.065 62.158 63.100 0.205 0.000 0.765 14 P CB -0.185 31.602 31.700 0.144 0.000 0.828 15 P HA 0.115 nan 4.420 nan 0.000 0.264 15 P C -0.431 176.962 177.300 0.155 0.000 1.229 15 P CA 0.562 63.821 63.100 0.265 0.000 0.780 15 P CB 0.565 32.579 31.700 0.524 0.000 0.808 16 E N 3.081 123.329 120.200 0.080 0.000 2.182 16 E HA 0.191 4.592 4.350 0.085 0.000 0.258 16 E C -0.473 176.132 176.600 0.009 0.000 0.879 16 E CA -0.852 55.572 56.400 0.042 0.000 0.754 16 E CB 0.788 30.498 29.700 0.017 0.000 1.162 16 E HN 0.400 nan 8.360 nan 0.000 0.419 17 N N 1.172 119.889 118.700 0.028 0.000 2.356 17 N HA 0.058 4.848 4.740 0.085 0.000 0.252 17 N C 1.151 176.650 175.510 -0.018 0.000 1.241 17 N CA 1.587 54.644 53.050 0.011 0.000 0.861 17 N CB 0.491 39.001 38.487 0.039 0.000 1.075 17 N HN 0.821 nan 8.380 nan 0.000 0.461 18 G N 0.853 109.627 108.800 -0.044 0.000 2.320 18 G HA2 -0.348 3.663 3.960 0.085 0.000 0.242 18 G HA3 -0.348 3.663 3.960 0.085 0.000 0.242 18 G C 0.231 175.090 174.900 -0.068 0.000 1.033 18 G CA 0.211 45.285 45.100 -0.044 0.000 0.620 18 G HN 0.652 nan 8.290 nan 0.000 0.517 19 K N 2.112 122.466 120.400 -0.078 0.000 2.276 19 K HA 0.475 4.845 4.320 0.085 0.000 0.285 19 K C -2.344 174.176 176.600 -0.133 0.000 1.062 19 K CA -1.979 54.258 56.287 -0.083 0.000 0.918 19 K CB 0.913 33.378 32.500 -0.057 0.000 1.055 19 K HN 0.055 nan 8.250 nan 0.000 0.477 20 P HA -0.050 nan 4.420 nan 0.000 0.264 20 P C -0.816 176.428 177.300 -0.093 0.000 1.183 20 P CA 0.172 63.200 63.100 -0.120 0.000 0.763 20 P CB 0.556 32.220 31.700 -0.060 0.000 0.807 21 N N 2.196 120.831 118.700 -0.107 0.000 3.439 21 N HA 0.565 5.356 4.740 0.085 0.000 0.343 21 N C -1.354 174.269 175.510 0.187 0.000 1.597 21 N CA -0.537 52.548 53.050 0.059 0.000 0.733 21 N CB 1.244 39.744 38.487 0.022 0.000 1.973 21 N HN 0.133 nan 8.380 nan 0.000 0.646 22 I N 1.390 122.094 120.570 0.223 0.000 2.656 22 I HA 0.324 4.545 4.170 0.085 0.000 0.292 22 I C -1.190 174.814 176.117 -0.187 0.000 1.144 22 I CA -0.725 60.617 61.300 0.070 0.000 1.038 22 I CB 2.637 40.633 38.000 -0.007 0.000 1.244 22 I HN 0.289 nan 8.210 nan 0.000 0.420 23 L N 6.916 127.840 121.223 -0.498 0.000 2.287 23 L HA 0.520 4.911 4.340 0.085 0.000 0.287 23 L C -0.636 175.907 176.870 -0.547 0.000 1.022 23 L CA -0.088 54.223 54.840 -0.882 0.000 0.814 23 L CB 0.852 42.019 42.059 -1.487 0.000 1.217 23 L HN 0.467 nan 8.230 nan 0.000 0.420 24 N N 3.435 121.755 118.700 -0.633 0.000 2.443 24 N HA 0.339 5.130 4.740 0.085 0.000 0.295 24 N C -1.256 173.997 175.510 -0.429 0.000 1.076 24 N CA -0.288 52.413 53.050 -0.581 0.000 0.919 24 N CB 1.903 39.758 38.487 -1.053 0.000 1.176 24 N HN 0.574 nan 8.380 nan 0.000 0.487 25 c N 4.071 122.580 118.600 -0.152 0.000 2.386 25 c HA 0.324 4.945 4.570 0.085 0.000 0.318 25 c C -0.810 173.379 174.090 0.165 0.000 1.128 25 c CA -0.747 55.585 56.329 0.004 0.000 1.438 25 c CB -1.549 40.940 42.510 -0.035 0.000 1.987 25 c HN 0.640 nan 8.230 nan 0.000 0.426 26 Y N 5.933 126.330 120.300 0.163 0.000 2.535 26 Y HA 0.558 5.158 4.550 0.083 0.000 0.349 26 Y C -0.238 175.778 175.900 0.194 0.000 0.992 26 Y CA -0.295 57.945 58.100 0.234 0.000 1.248 26 Y CB 0.696 39.389 38.460 0.389 0.000 1.124 26 Y HN 0.518 nan 8.280 nan 0.000 0.520 27 V N 5.973 125.837 119.914 -0.083 0.000 2.394 27 V HA 0.534 4.705 4.120 0.085 0.000 0.282 27 V C 0.145 176.215 176.094 -0.039 0.000 1.031 27 V CA -0.437 61.817 62.300 -0.077 0.000 0.881 27 V CB 1.327 33.084 31.823 -0.109 0.000 0.982 27 V HN 0.778 nan 8.190 nan 0.000 0.451 28 T N 2.940 117.490 114.554 -0.006 0.000 2.864 28 T HA 0.528 4.929 4.350 0.085 0.000 0.299 28 T C -0.273 174.520 174.700 0.154 0.000 1.166 28 T CA -0.090 62.048 62.100 0.064 0.000 1.007 28 T CB 1.750 70.497 68.868 -0.202 0.000 1.219 28 T HN 0.677 nan 8.240 nan 0.000 0.506 29 Q N 0.120 119.969 119.800 0.082 0.000 2.504 29 Q HA -0.108 4.283 4.340 0.085 0.000 0.269 29 Q C -0.897 175.159 176.000 0.092 0.000 0.970 29 Q CA 1.317 57.155 55.803 0.059 0.000 1.064 29 Q CB -2.371 26.405 28.738 0.064 0.000 1.355 29 Q HN 0.623 nan 8.270 nan 0.000 0.557 30 F N -2.005 117.956 119.950 0.018 0.000 2.541 30 F HA 0.934 5.515 4.527 0.090 0.000 0.331 30 F C 0.024 175.897 175.800 0.121 0.000 1.057 30 F CA -0.922 57.005 58.000 -0.122 0.000 0.975 30 F CB 1.577 40.265 39.000 -0.521 0.000 1.246 30 F HN 0.066 nan 8.300 nan 0.000 0.484 31 H N 0.032 119.190 119.070 0.147 0.000 3.139 31 H HA 0.301 4.905 4.556 0.080 0.000 0.325 31 H C -3.294 172.355 175.328 0.535 0.000 1.146 31 H CA -1.683 54.565 56.048 0.333 0.000 1.351 31 H CB 2.505 32.411 29.762 0.240 0.000 2.005 31 H HN 0.374 nan 8.280 nan 0.000 0.517 32 P HA 0.036 nan 4.420 nan 0.000 0.269 32 P C -1.884 175.413 177.300 -0.004 0.000 1.217 32 P CA -0.801 62.321 63.100 0.036 0.000 0.783 32 P CB 0.506 32.284 31.700 0.130 0.000 0.898 33 P HA -0.201 nan 4.420 nan 0.000 0.223 33 P C 0.354 177.629 177.300 -0.042 0.000 1.144 33 P CA 1.316 63.918 63.100 -0.830 0.000 0.783 33 P CB -0.403 30.344 31.700 -1.588 0.000 0.771 34 H N 0.915 119.972 119.070 -0.023 0.000 3.026 34 H HA 0.317 4.923 4.556 0.083 0.000 0.289 34 H C -0.703 174.694 175.328 0.115 0.000 1.022 34 H CA 0.057 56.115 56.048 0.017 0.000 1.477 34 H CB -0.079 29.661 29.762 -0.036 0.000 1.510 34 H HN 0.048 nan 8.280 nan 0.000 0.535 35 I N 3.981 124.266 120.570 -0.475 0.000 3.006 35 I HA 0.215 4.436 4.170 0.085 0.000 0.306 35 I C -1.306 174.582 176.117 -0.381 0.000 1.250 35 I CA -0.779 60.211 61.300 -0.517 0.000 0.996 35 I CB 2.721 40.313 38.000 -0.679 0.000 1.261 35 I HN 0.665 nan 8.210 nan 0.000 0.442 36 E N 6.270 126.289 120.200 -0.301 0.000 2.176 36 E HA 0.618 5.018 4.350 0.085 0.000 0.267 36 E C -1.646 174.860 176.600 -0.156 0.000 0.893 36 E CA -0.567 55.731 56.400 -0.170 0.000 0.761 36 E CB 1.569 31.205 29.700 -0.107 0.000 1.133 36 E HN 0.426 nan 8.360 nan 0.000 0.409 37 I N 3.570 124.063 120.570 -0.128 0.000 2.499 37 I HA 0.275 4.496 4.170 0.085 0.000 0.288 37 I C -0.654 175.409 176.117 -0.090 0.000 1.048 37 I CA -0.683 60.547 61.300 -0.117 0.000 1.062 37 I CB 2.046 39.970 38.000 -0.127 0.000 1.238 37 I HN 0.422 nan 8.210 nan 0.000 0.426 38 Q N 6.098 125.848 119.800 -0.083 0.000 2.356 38 Q HA 0.614 5.005 4.340 0.085 0.000 0.270 38 Q C -1.134 174.820 176.000 -0.077 0.000 1.058 38 Q CA -0.953 54.806 55.803 -0.072 0.000 0.802 38 Q CB 3.242 31.943 28.738 -0.062 0.000 1.303 38 Q HN 0.466 nan 8.270 nan 0.000 0.444 39 M N 3.025 122.582 119.600 -0.073 0.000 2.318 39 M HA 0.514 5.045 4.480 0.085 0.000 0.347 39 M C -0.744 175.530 176.300 -0.043 0.000 1.175 39 M CA -0.342 54.916 55.300 -0.070 0.000 1.075 39 M CB 0.752 33.305 32.600 -0.079 0.000 1.614 39 M HN 0.508 nan 8.290 nan 0.000 0.456 40 L N 2.160 123.357 121.223 -0.043 0.000 2.381 40 L HA 0.580 4.971 4.340 0.085 0.000 0.268 40 L C -0.241 176.595 176.870 -0.056 0.000 0.997 40 L CA -0.737 54.070 54.840 -0.055 0.000 0.818 40 L CB 2.372 44.364 42.059 -0.113 0.000 1.310 40 L HN 0.654 nan 8.230 nan 0.000 0.416 41 K N 3.322 123.653 120.400 -0.114 0.000 2.394 41 K HA 0.292 4.663 4.320 0.085 0.000 0.260 41 K C -0.451 176.009 176.600 -0.232 0.000 0.967 41 K CA -0.463 55.609 56.287 -0.358 0.000 0.855 41 K CB 0.702 33.055 32.500 -0.245 0.000 1.101 41 K HN 0.644 nan 8.250 nan 0.000 0.433 42 N N 3.333 121.897 118.700 -0.227 0.000 2.714 42 N HA -0.203 4.587 4.740 0.085 0.000 0.253 42 N C 0.443 175.938 175.510 -0.025 0.000 1.024 42 N CA 1.388 54.391 53.050 -0.078 0.000 0.726 42 N CB -1.106 37.336 38.487 -0.076 0.000 0.908 42 N HN 1.130 nan 8.380 nan 0.000 0.542 43 G N -0.686 108.110 108.800 -0.007 0.000 2.175 43 G HA2 -0.369 3.642 3.960 0.085 0.000 0.265 43 G HA3 -0.369 3.642 3.960 0.085 0.000 0.265 43 G C 0.023 174.912 174.900 -0.018 0.000 0.979 43 G CA 1.184 46.289 45.100 0.008 0.000 0.663 43 G HN 0.710 nan 8.290 nan 0.000 0.533 44 K N 0.411 120.789 120.400 -0.036 0.000 2.345 44 K HA 0.485 4.856 4.320 0.085 0.000 0.255 44 K C 0.493 177.075 176.600 -0.030 0.000 0.934 44 K CA -0.952 55.319 56.287 -0.028 0.000 0.801 44 K CB 0.909 33.396 32.500 -0.022 0.000 1.137 44 K HN 0.121 nan 8.250 nan 0.000 0.424 45 K N 5.445 125.830 120.400 -0.025 0.000 2.504 45 K HA -0.031 4.340 4.320 0.085 0.000 0.278 45 K C -0.397 176.194 176.600 -0.015 0.000 1.025 45 K CA 0.198 56.470 56.287 -0.025 0.000 1.093 45 K CB 0.203 32.689 32.500 -0.024 0.000 0.873 45 K HN 0.517 nan 8.250 nan 0.000 0.483 46 I N 7.732 128.296 120.570 -0.010 0.000 2.472 46 I HA 0.117 4.338 4.170 0.085 0.000 0.290 46 I C -0.970 175.139 176.117 -0.013 0.000 1.016 46 I CA -2.111 59.192 61.300 0.005 0.000 1.348 46 I CB 1.097 39.113 38.000 0.027 0.000 1.417 46 I HN 0.758 nan 8.210 nan 0.000 0.521 47 P HA -0.089 nan 4.420 nan 0.000 0.219 47 P C -0.122 177.159 177.300 -0.032 0.000 1.231 47 P CA 0.365 63.454 63.100 -0.017 0.000 0.673 47 P CB 0.059 31.755 31.700 -0.008 0.000 0.768 48 K N 0.091 120.473 120.400 -0.031 0.000 3.119 48 K HA 0.066 4.436 4.320 0.085 0.000 0.225 48 K C -0.276 176.277 176.600 -0.079 0.000 0.754 48 K CA -0.117 56.143 56.287 -0.046 0.000 1.061 48 K CB -1.448 31.032 32.500 -0.034 0.000 0.948 48 K HN 0.049 nan 8.250 nan 0.000 0.306 49 V N 2.447 122.306 119.914 -0.092 0.000 2.470 49 V HA -0.011 4.160 4.120 0.085 0.000 0.276 49 V C 0.658 176.637 176.094 -0.191 0.000 1.040 49 V CA -0.105 62.108 62.300 -0.144 0.000 1.008 49 V CB 0.587 32.337 31.823 -0.121 0.000 0.990 49 V HN 0.420 nan 8.190 nan 0.000 0.477 50 E N 5.474 125.474 120.200 -0.334 0.000 2.301 50 E HA 0.457 4.858 4.350 0.085 0.000 0.275 50 E C -0.646 175.741 176.600 -0.355 0.000 1.030 50 E CA -0.596 55.579 56.400 -0.376 0.000 0.852 50 E CB 1.211 30.603 29.700 -0.514 0.000 1.060 50 E HN 0.458 nan 8.360 nan 0.000 0.401 51 M N 1.408 120.922 119.600 -0.143 0.000 2.508 51 M HA 0.260 4.791 4.480 0.085 0.000 0.327 51 M C 0.200 176.534 176.300 0.056 0.000 1.160 51 M CA -0.795 54.485 55.300 -0.034 0.000 0.980 51 M CB 1.571 34.156 32.600 -0.026 0.000 1.693 51 M HN 0.528 nan 8.290 nan 0.000 0.452 52 S N 0.299 116.067 115.700 0.114 0.000 2.681 52 S HA 0.404 4.925 4.470 0.085 0.000 0.270 52 S C -0.215 174.427 174.600 0.070 0.000 1.209 52 S CA -0.814 57.459 58.200 0.123 0.000 0.988 52 S CB 0.929 64.220 63.200 0.153 0.000 1.006 52 S HN 0.600 nan 8.310 nan 0.000 0.558 53 D N 0.491 120.924 120.400 0.055 0.000 2.362 53 D HA 0.196 4.887 4.640 0.085 0.000 0.242 53 D C 0.008 176.314 176.300 0.011 0.000 1.132 53 D CA -0.076 53.944 54.000 0.032 0.000 0.907 53 D CB 0.474 41.291 40.800 0.029 0.000 1.195 53 D HN 0.441 nan 8.370 nan 0.000 0.429 54 M N 1.028 120.639 119.600 0.017 0.000 2.238 54 M HA 0.117 4.648 4.480 0.085 0.000 0.347 54 M C -0.671 175.633 176.300 0.007 0.000 1.173 54 M CA 0.435 55.748 55.300 0.020 0.000 1.147 54 M CB 0.406 33.029 32.600 0.038 0.000 1.547 54 M HN 0.136 nan 8.290 nan 0.000 0.455 55 S N 3.560 119.204 115.700 -0.093 0.000 2.570 55 S HA 0.831 5.352 4.470 0.085 0.000 0.270 55 S C -1.426 173.090 174.600 -0.139 0.000 1.149 55 S CA -0.730 57.343 58.200 -0.211 0.000 0.837 55 S CB 1.372 64.267 63.200 -0.507 0.000 1.124 55 S HN 0.604 nan 8.310 nan 0.000 0.465 56 F N -0.820 119.050 119.950 -0.134 0.000 2.629 56 F HA 0.909 5.468 4.527 0.053 0.000 0.316 56 F C -0.260 175.569 175.800 0.049 0.000 1.081 56 F CA -0.814 57.066 58.000 -0.199 0.000 0.954 56 F CB 0.813 39.342 39.000 -0.785 0.000 1.337 56 F HN 0.417 nan 8.300 nan 0.000 0.474 57 S N 0.231 116.107 115.700 0.294 0.000 2.730 57 S HA 0.254 4.775 4.470 0.085 0.000 0.284 57 S C 0.811 175.421 174.600 0.017 0.000 1.153 57 S CA -0.595 57.668 58.200 0.105 0.000 0.995 57 S CB 1.464 64.687 63.200 0.038 0.000 1.058 57 S HN 0.805 nan 8.310 nan 0.000 0.552 58 K N 0.614 120.941 120.400 -0.122 0.000 2.442 58 K HA -0.170 4.201 4.320 0.085 0.000 0.200 58 K C 0.250 176.605 176.600 -0.408 0.000 1.045 58 K CA 1.871 58.004 56.287 -0.258 0.000 0.937 58 K CB -0.470 31.909 32.500 -0.202 0.000 0.757 58 K HN 0.570 nan 8.250 nan 0.000 0.474 59 D N -1.521 118.722 120.400 -0.262 0.000 2.368 59 D HA -0.039 4.652 4.640 0.085 0.000 0.218 59 D C -0.152 176.072 176.300 -0.127 0.000 1.112 59 D CA -0.393 53.456 54.000 -0.252 0.000 0.834 59 D CB -0.503 40.247 40.800 -0.083 0.000 0.953 59 D HN 0.544 nan 8.370 nan 0.000 0.505 60 W N -0.095 121.187 121.300 -0.030 0.000 1.446 60 W HA -0.317 4.369 4.660 0.043 0.000 0.238 60 W C 0.724 176.983 176.519 -0.433 0.000 0.976 60 W CA 0.448 57.617 57.345 -0.293 0.000 0.404 60 W CB -2.112 27.175 29.460 -0.288 0.000 1.980 60 W HN 0.208 nan 8.180 nan 0.000 1.274 61 S N 1.170 116.857 115.700 -0.021 0.000 2.579 61 S HA 0.539 5.059 4.470 0.085 0.000 0.275 61 S C -0.270 174.176 174.600 -0.256 0.000 1.345 61 S CA -0.319 57.833 58.200 -0.080 0.000 1.031 61 S CB 0.653 63.853 63.200 0.000 0.000 0.892 61 S HN 0.101 nan 8.310 nan 0.000 0.529 62 F N 1.564 121.313 119.950 -0.336 0.000 2.432 62 F HA 0.623 5.198 4.527 0.081 0.000 0.329 62 F C -0.028 175.420 175.800 -0.587 0.000 1.076 62 F CA -0.835 56.865 58.000 -0.500 0.000 1.018 62 F CB 1.275 39.795 39.000 -0.800 0.000 1.201 62 F HN 0.741 nan 8.300 nan 0.000 0.489 63 Y N 0.662 120.935 120.300 -0.046 0.000 2.524 63 Y HA 0.845 5.444 4.550 0.082 0.000 0.347 63 Y C -1.511 174.531 175.900 0.237 0.000 1.005 63 Y CA -1.876 56.271 58.100 0.080 0.000 1.025 63 Y CB 1.480 39.934 38.460 -0.010 0.000 1.275 63 Y HN 0.655 nan 8.280 nan 0.000 0.460 64 I N 3.006 123.771 120.570 0.325 0.000 2.918 64 I HA 0.545 4.766 4.170 0.085 0.000 0.301 64 I C -2.208 174.075 176.117 0.276 0.000 1.312 64 I CA -1.297 60.148 61.300 0.241 0.000 1.007 64 I CB 2.389 40.512 38.000 0.205 0.000 1.281 64 I HN 0.795 nan 8.210 nan 0.000 0.440 65 L N 6.594 127.993 121.223 0.293 0.000 2.319 65 L HA 0.815 5.205 4.340 0.085 0.000 0.281 65 L C -0.688 176.310 176.870 0.214 0.000 1.005 65 L CA -0.096 54.936 54.840 0.319 0.000 0.828 65 L CB 1.281 43.544 42.059 0.340 0.000 1.227 65 L HN 0.614 nan 8.230 nan 0.000 0.415 66 A N 4.064 126.957 122.820 0.122 0.000 2.276 66 A HA 0.737 5.107 4.320 0.085 0.000 0.316 66 A C -1.091 176.495 177.584 0.003 0.000 1.229 66 A CA -0.259 51.784 52.037 0.011 0.000 0.851 66 A CB 0.091 19.061 19.000 -0.049 0.000 1.165 66 A HN 0.976 nan 8.150 nan 0.000 0.513 67 H N -0.990 118.021 119.070 -0.098 0.000 2.961 67 H HA 0.868 5.474 4.556 0.084 0.000 0.371 67 H C -0.722 174.528 175.328 -0.130 0.000 1.190 67 H CA -0.328 55.628 56.048 -0.153 0.000 1.138 67 H CB 1.842 31.516 29.762 -0.147 0.000 1.816 67 H HN 0.544 nan 8.280 nan 0.000 0.551 68 T N 0.679 115.163 114.554 -0.117 0.000 2.932 68 T HA 0.259 4.660 4.350 0.085 0.000 0.318 68 T C -1.276 173.396 174.700 -0.047 0.000 1.265 68 T CA -0.906 61.132 62.100 -0.103 0.000 1.036 68 T CB 1.294 70.090 68.868 -0.120 0.000 1.209 68 T HN 0.787 nan 8.240 nan 0.000 0.484 69 E N 2.557 122.769 120.200 0.021 0.000 2.383 69 E HA 0.543 4.944 4.350 0.085 0.000 0.264 69 E C -0.647 176.029 176.600 0.127 0.000 1.050 69 E CA -0.437 56.007 56.400 0.073 0.000 0.896 69 E CB 0.640 30.374 29.700 0.056 0.000 0.982 69 E HN 0.479 nan 8.360 nan 0.000 0.424 70 F N -1.606 118.231 119.950 -0.188 0.000 2.719 70 F HA 0.445 5.023 4.527 0.086 0.000 0.309 70 F C -1.545 174.133 175.800 -0.203 0.000 1.138 70 F CA -1.110 56.739 58.000 -0.252 0.000 0.943 70 F CB 1.337 39.977 39.000 -0.599 0.000 1.304 70 F HN 0.145 nan 8.300 nan 0.000 0.445 71 T N 4.790 119.009 114.554 -0.559 0.000 2.892 71 T HA 0.468 4.868 4.350 0.085 0.000 0.311 71 T C -2.834 171.513 174.700 -0.590 0.000 1.033 71 T CA -1.118 60.630 62.100 -0.587 0.000 0.991 71 T CB 1.487 70.224 68.868 -0.219 0.000 0.981 71 T HN 0.523 nan 8.240 nan 0.000 0.457 72 P HA 0.272 nan 4.420 nan 0.000 0.269 72 P C -0.660 176.642 177.300 0.005 0.000 1.215 72 P CA -0.177 62.759 63.100 -0.273 0.000 0.780 72 P CB 0.577 32.191 31.700 -0.143 0.000 0.898 73 T N -2.532 112.123 114.554 0.169 0.000 3.172 73 T HA 0.168 4.569 4.350 0.085 0.000 0.320 73 T C 0.812 175.605 174.700 0.156 0.000 1.085 73 T CA -0.606 61.570 62.100 0.127 0.000 1.052 73 T CB 1.555 70.482 68.868 0.098 0.000 1.107 73 T HN 0.306 nan 8.240 nan 0.000 0.458 74 E N 2.448 122.716 120.200 0.113 0.000 2.368 74 E HA -0.310 4.091 4.350 0.085 0.000 0.222 74 E C 1.666 178.325 176.600 0.099 0.000 1.099 74 E CA 3.110 59.567 56.400 0.094 0.000 0.885 74 E CB -0.470 29.266 29.700 0.060 0.000 0.754 74 E HN 0.908 nan 8.360 nan 0.000 0.466 75 T N -2.777 111.837 114.554 0.100 0.000 3.042 75 T HA 0.098 4.499 4.350 0.085 0.000 0.245 75 T C 0.489 175.253 174.700 0.106 0.000 1.029 75 T CA 0.036 62.187 62.100 0.086 0.000 1.120 75 T CB -0.083 68.819 68.868 0.056 0.000 0.917 75 T HN -0.054 nan 8.240 nan 0.000 0.467 76 D N 3.471 123.950 120.400 0.131 0.000 2.472 76 D HA 0.204 4.895 4.640 0.085 0.000 0.237 76 D C 0.268 176.671 176.300 0.173 0.000 1.141 76 D CA 0.863 54.922 54.000 0.100 0.000 0.875 76 D CB 1.061 41.940 40.800 0.131 0.000 1.192 76 D HN 0.518 nan 8.370 nan 0.000 0.450 77 T N 0.054 114.636 114.554 0.047 0.000 2.848 77 T HA 0.541 4.942 4.350 0.085 0.000 0.285 77 T C -0.769 173.947 174.700 0.026 0.000 0.995 77 T CA -0.755 61.474 62.100 0.214 0.000 0.970 77 T CB 0.624 69.650 68.868 0.264 0.000 0.976 77 T HN 0.156 nan 8.240 nan 0.000 0.441 78 Y N 1.473 121.972 120.300 0.332 0.000 2.567 78 Y HA 0.858 5.459 4.550 0.085 0.000 0.333 78 Y C 0.561 176.484 175.900 0.040 0.000 1.106 78 Y CA -0.615 57.564 58.100 0.132 0.000 1.157 78 Y CB 2.192 40.657 38.460 0.009 0.000 1.277 78 Y HN 1.203 nan 8.280 nan 0.000 0.490 79 A N -0.037 122.778 122.820 -0.007 0.000 2.564 79 A HA 0.640 5.011 4.320 0.085 0.000 0.291 79 A C -1.964 175.529 177.584 -0.151 0.000 1.102 79 A CA -0.737 51.166 52.037 -0.222 0.000 0.660 79 A CB 0.949 19.408 19.000 -0.902 0.000 1.283 79 A HN 0.825 nan 8.150 nan 0.000 0.430 80 c N 0.198 118.718 118.600 -0.133 0.000 2.498 80 c HA 0.907 5.528 4.570 0.085 0.000 0.316 80 c C -0.194 173.840 174.090 -0.094 0.000 1.209 80 c CA -0.415 55.858 56.329 -0.094 0.000 1.518 80 c CB 1.031 43.511 42.510 -0.050 0.000 2.147 80 c HN 1.010 nan 8.230 nan 0.000 0.483 81 R N 3.778 124.226 120.500 -0.088 0.000 2.534 81 R HA 0.829 5.220 4.340 0.085 0.000 0.301 81 R C -1.798 174.458 176.300 -0.073 0.000 0.961 81 R CA -0.326 55.730 56.100 -0.073 0.000 0.871 81 R CB 1.624 31.882 30.300 -0.070 0.000 1.170 81 R HN 0.633 nan 8.270 nan 0.000 0.446 82 V N 4.496 124.371 119.914 -0.066 0.000 2.588 82 V HA 0.443 4.614 4.120 0.085 0.000 0.304 82 V C -0.647 175.407 176.094 -0.067 0.000 1.042 82 V CA -0.823 61.423 62.300 -0.091 0.000 0.877 82 V CB 1.896 33.654 31.823 -0.107 0.000 0.996 82 V HN 0.647 nan 8.190 nan 0.000 0.425 83 K N 3.749 124.099 120.400 -0.084 0.000 2.579 83 K HA 0.385 4.756 4.320 0.085 0.000 0.225 83 K C -1.446 175.110 176.600 -0.073 0.000 0.992 83 K CA -0.490 55.764 56.287 -0.055 0.000 1.018 83 K CB 0.814 33.285 32.500 -0.049 0.000 1.249 83 K HN 0.939 nan 8.250 nan 0.000 0.489 84 H N 1.815 120.804 119.070 -0.135 0.000 2.472 84 H HA 0.248 4.854 4.556 0.084 0.000 0.338 84 H C 0.379 175.690 175.328 -0.029 0.000 1.133 84 H CA -0.213 55.751 56.048 -0.141 0.000 1.216 84 H CB 1.393 31.076 29.762 -0.132 0.000 1.497 84 H HN 0.473 nan 8.280 nan 0.000 0.500 85 D N 2.044 122.082 120.400 -0.605 0.000 2.403 85 D HA -0.121 4.570 4.640 0.085 0.000 0.227 85 D C 1.059 177.286 176.300 -0.123 0.000 0.995 85 D CA 1.113 54.944 54.000 -0.281 0.000 0.928 85 D CB 0.025 40.695 40.800 -0.217 0.000 0.887 85 D HN 0.545 nan 8.370 nan 0.000 0.529 86 S N -1.019 114.693 115.700 0.021 0.000 2.556 86 S HA 0.162 4.682 4.470 0.085 0.000 0.216 86 S C 0.716 175.397 174.600 0.134 0.000 0.970 86 S CA -0.376 57.938 58.200 0.190 0.000 0.912 86 S CB 0.130 63.581 63.200 0.418 0.000 0.790 86 S HN 0.033 nan 8.310 nan 0.000 0.504 87 M N 0.806 120.461 119.600 0.091 0.000 2.393 87 M HA 0.615 5.146 4.480 0.085 0.000 0.316 87 M C 1.028 177.349 176.300 0.035 0.000 1.087 87 M CA -0.570 54.769 55.300 0.066 0.000 0.937 87 M CB 2.043 34.684 32.600 0.068 0.000 1.668 87 M HN 0.070 nan 8.290 nan 0.000 0.438 88 A N 2.494 125.333 122.820 0.032 0.000 1.883 88 A HA -0.092 4.279 4.320 0.085 0.000 0.217 88 A C 0.526 178.120 177.584 0.017 0.000 1.186 88 A CA 1.444 53.494 52.037 0.021 0.000 0.624 88 A CB -0.371 18.642 19.000 0.022 0.000 0.822 88 A HN 0.859 nan 8.150 nan 0.000 0.444 89 E N -0.250 119.962 120.200 0.020 0.000 2.299 89 E HA 0.567 4.968 4.350 0.085 0.000 0.265 89 E C -2.905 173.705 176.600 0.016 0.000 0.911 89 E CA -2.787 53.623 56.400 0.016 0.000 0.789 89 E CB 1.170 30.881 29.700 0.019 0.000 1.246 89 E HN 0.124 nan 8.360 nan 0.000 0.427 90 P HA 0.063 nan 4.420 nan 0.000 0.272 90 P C -1.085 176.221 177.300 0.011 0.000 1.240 90 P CA -0.356 62.745 63.100 0.003 0.000 0.791 90 P CB 0.824 32.519 31.700 -0.008 0.000 0.978 91 K N 0.134 120.538 120.400 0.005 0.000 2.270 91 K HA 0.489 4.859 4.320 0.085 0.000 0.255 91 K C -1.007 175.596 176.600 0.006 0.000 0.936 91 K CA -0.425 55.872 56.287 0.016 0.000 0.809 91 K CB 1.151 33.664 32.500 0.022 0.000 1.131 91 K HN 0.374 nan 8.250 nan 0.000 0.427 92 T N 2.087 116.655 114.554 0.024 0.000 2.824 92 T HA 0.376 4.777 4.350 0.085 0.000 0.282 92 T C -1.199 173.530 174.700 0.048 0.000 0.993 92 T CA -0.819 61.280 62.100 -0.002 0.000 0.967 92 T CB 1.450 70.314 68.868 -0.007 0.000 0.960 92 T HN 0.392 nan 8.240 nan 0.000 0.441 93 V N 2.965 122.887 119.914 0.014 0.000 2.577 93 V HA 0.654 4.825 4.120 0.085 0.000 0.303 93 V C -1.672 174.469 176.094 0.078 0.000 1.042 93 V CA -0.895 61.470 62.300 0.109 0.000 0.872 93 V CB 0.950 32.836 31.823 0.106 0.000 0.998 93 V HN 0.802 nan 8.190 nan 0.000 0.423 94 Y N 4.800 125.166 120.300 0.110 0.000 2.304 94 Y HA 0.421 5.023 4.550 0.085 0.000 0.327 94 Y C 0.433 176.468 175.900 0.224 0.000 1.209 94 Y CA 0.420 58.614 58.100 0.157 0.000 1.299 94 Y CB 0.785 39.316 38.460 0.118 0.000 1.249 94 Y HN 0.937 nan 8.280 nan 0.000 0.519 95 W N 3.363 124.783 121.300 0.201 0.000 1.902 95 W HA 0.271 4.982 4.660 0.085 0.000 0.360 95 W C -0.628 176.004 176.519 0.188 0.000 1.414 95 W CA -0.080 57.362 57.345 0.161 0.000 1.457 95 W CB 0.438 29.981 29.460 0.138 0.000 1.279 95 W HN 0.471 nan 8.180 nan 0.000 0.665 96 D N 1.191 121.105 120.400 -0.810 0.000 2.266 96 D HA 0.012 4.703 4.640 0.085 0.000 0.218 96 D C 1.045 176.729 176.300 -1.027 0.000 1.311 96 D CA -0.392 53.168 54.000 -0.734 0.000 0.918 96 D CB 0.514 41.168 40.800 -0.242 0.000 1.530 96 D HN 0.610 nan 8.370 nan 0.000 0.514 97 R N 1.315 120.957 120.500 -1.430 0.000 2.388 97 R HA -0.138 4.253 4.340 0.085 0.000 0.233 97 R C -0.394 175.771 176.300 -0.225 0.000 1.156 97 R CA 1.019 56.673 56.100 -0.744 0.000 1.036 97 R CB -0.065 29.922 30.300 -0.522 0.000 0.847 97 R HN 0.086 nan 8.270 nan 0.000 0.483 98 D N -0.178 120.089 120.400 -0.221 0.000 2.363 98 D HA 0.255 4.946 4.640 0.085 0.000 0.214 98 D C 0.353 176.624 176.300 -0.049 0.000 1.093 98 D CA 0.298 54.244 54.000 -0.090 0.000 0.837 98 D CB 0.371 41.121 40.800 -0.084 0.000 0.948 98 D HN 0.214 nan 8.370 nan 0.000 0.507 99 M N 0.000 119.573 119.600 -0.045 0.000 2.572 99 M HA 0.000 4.531 4.480 0.085 0.000 0.227 99 M CA 0.000 55.307 55.300 0.012 0.000 0.988 99 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411