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 2fwo_1_B 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 0.000 176.198 176.117 0.135 0.000 1.063 1 I CA 0.000 61.319 61.300 0.031 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 Q N 1.336 121.226 119.800 0.151 0.000 2.350 2 Q HA 0.419 4.759 4.340 0.000 0.000 0.255 2 Q C -1.251 174.892 176.000 0.237 0.000 0.951 2 Q CA -0.605 55.356 55.803 0.262 0.000 0.751 2 Q CB 2.834 31.710 28.738 0.229 0.000 1.296 2 Q HN 0.337 nan 8.270 nan 0.000 0.453 3 K N 1.662 122.227 120.400 0.276 0.000 2.201 3 K HA 0.339 4.659 4.320 0.000 0.000 0.278 3 K C -0.095 176.608 176.600 0.173 0.000 1.027 3 K CA -0.334 56.066 56.287 0.189 0.000 0.909 3 K CB 1.265 33.858 32.500 0.155 0.000 1.062 3 K HN 0.331 nan 8.250 nan 0.000 0.465 4 T N 5.301 119.927 114.554 0.121 0.000 2.930 4 T HA 0.094 4.444 4.350 0.000 0.000 0.306 4 T C -2.134 172.585 174.700 0.030 0.000 1.045 4 T CA -0.927 61.217 62.100 0.074 0.000 1.134 4 T CB 0.405 69.320 68.868 0.079 0.000 0.961 4 T HN 0.408 nan 8.240 nan 0.000 0.545 5 P HA 0.146 nan 4.420 nan 0.000 0.281 5 P C -0.713 176.604 177.300 0.029 0.000 1.252 5 P CA -0.547 62.550 63.100 -0.005 0.000 0.778 5 P CB 0.723 32.295 31.700 -0.213 0.000 0.895 6 Q N 2.593 122.433 119.800 0.067 0.000 2.278 6 Q HA 0.426 4.766 4.340 0.000 0.000 0.257 6 Q C -0.359 175.667 176.000 0.042 0.000 0.928 6 Q CA -0.535 55.297 55.803 0.048 0.000 0.932 6 Q CB 1.250 30.013 28.738 0.042 0.000 1.221 6 Q HN 0.421 nan 8.270 nan 0.000 0.434 7 I N 2.028 122.631 120.570 0.054 0.000 2.418 7 I HA 0.256 4.426 4.170 0.000 0.000 0.287 7 I C -0.104 176.094 176.117 0.135 0.000 1.008 7 I CA -0.254 61.092 61.300 0.076 0.000 1.104 7 I CB 1.807 39.833 38.000 0.043 0.000 1.264 7 I HN 0.274 nan 8.210 nan 0.000 0.438 8 Q N 4.514 124.446 119.800 0.220 0.000 2.333 8 Q HA 0.713 5.053 4.340 0.000 0.000 0.267 8 Q C -1.405 174.830 176.000 0.391 0.000 1.012 8 Q CA -0.813 55.180 55.803 0.316 0.000 0.824 8 Q CB 3.112 32.072 28.738 0.370 0.000 1.290 8 Q HN 0.451 nan 8.270 nan 0.000 0.449 9 V N 4.598 124.724 119.914 0.353 0.000 2.378 9 V HA 0.521 4.642 4.120 0.000 0.000 0.288 9 V C -1.183 175.148 176.094 0.394 0.000 1.016 9 V CA -0.656 61.782 62.300 0.229 0.000 0.840 9 V CB 0.310 32.244 31.823 0.184 0.000 0.994 9 V HN 0.693 nan 8.190 nan 0.000 0.431 10 Y N 1.958 122.333 120.300 0.125 0.000 2.592 10 Y HA 0.769 5.319 4.550 -0.000 0.000 0.334 10 Y C -0.168 175.684 175.900 -0.080 0.000 1.136 10 Y CA -1.246 56.962 58.100 0.181 0.000 1.042 10 Y CB 1.061 39.625 38.460 0.174 0.000 1.325 10 Y HN 0.543 nan 8.280 nan 0.000 0.457 11 S N 1.727 117.424 115.700 -0.006 0.000 2.652 11 S HA 0.376 4.846 4.470 0.000 0.000 0.270 11 S C 0.948 175.558 174.600 0.016 0.000 1.243 11 S CA -0.295 57.824 58.200 -0.135 0.000 0.999 11 S CB 1.811 65.002 63.200 -0.015 0.000 0.973 11 S HN 1.042 nan 8.310 nan 0.000 0.544 12 R N 0.481 120.909 120.500 -0.120 0.000 2.075 12 R HA -0.022 4.318 4.340 0.000 0.000 0.232 12 R C 0.170 176.246 176.300 -0.375 0.000 1.126 12 R CA 1.165 57.094 56.100 -0.285 0.000 0.963 12 R CB -0.151 29.849 30.300 -0.499 0.000 0.858 12 R HN 0.788 nan 8.270 nan 0.000 0.435 13 H N -0.986 118.126 119.070 0.070 0.000 2.771 13 H HA 0.352 4.908 4.556 0.000 0.000 0.367 13 H C -2.408 172.984 175.328 0.106 0.000 1.172 13 H CA -2.912 53.176 56.048 0.066 0.000 1.186 13 H CB 1.326 31.102 29.762 0.024 0.000 1.790 13 H HN -0.035 nan 8.280 nan 0.000 0.556 14 P HA 0.018 nan 4.420 nan 0.000 0.262 14 P C -2.218 175.194 177.300 0.186 0.000 1.199 14 P CA -0.707 62.510 63.100 0.194 0.000 0.763 14 P CB -0.126 31.654 31.700 0.134 0.000 0.790 15 P HA 0.074 nan 4.420 nan 0.000 0.268 15 P C -0.633 176.747 177.300 0.133 0.000 1.208 15 P CA 0.381 63.615 63.100 0.223 0.000 0.777 15 P CB 1.016 33.014 31.700 0.496 0.000 0.875 16 E N 1.128 121.369 120.200 0.070 0.000 2.294 16 E HA 0.187 4.537 4.350 0.000 0.000 0.272 16 E C -0.602 176.011 176.600 0.022 0.000 0.896 16 E CA -0.786 55.640 56.400 0.043 0.000 0.802 16 E CB 0.990 30.700 29.700 0.018 0.000 1.267 16 E HN 0.379 nan 8.360 nan 0.000 0.406 17 N N 1.228 119.954 118.700 0.043 0.000 2.225 17 N HA -0.087 4.654 4.740 0.000 0.000 0.257 17 N C 1.185 176.701 175.510 0.009 0.000 1.252 17 N CA 1.914 54.988 53.050 0.040 0.000 0.833 17 N CB 0.825 39.341 38.487 0.048 0.000 1.068 17 N HN 0.956 nan 8.380 nan 0.000 0.468 18 G N 1.287 110.087 108.800 -0.001 0.000 2.302 18 G HA2 -0.351 3.609 3.960 0.000 0.000 0.263 18 G HA3 -0.351 3.609 3.960 0.000 0.000 0.263 18 G C 0.292 175.167 174.900 -0.042 0.000 0.995 18 G CA 0.882 45.974 45.100 -0.014 0.000 0.622 18 G HN 0.681 nan 8.290 nan 0.000 0.538 19 K N 1.724 122.088 120.400 -0.060 0.000 2.276 19 K HA 0.495 4.815 4.320 0.000 0.000 0.285 19 K C -2.398 174.120 176.600 -0.136 0.000 1.062 19 K CA -2.036 54.206 56.287 -0.075 0.000 0.918 19 K CB 1.045 33.512 32.500 -0.055 0.000 1.055 19 K HN 0.021 nan 8.250 nan 0.000 0.477 20 P HA 0.002 nan 4.420 nan 0.000 0.264 20 P C -0.916 176.285 177.300 -0.165 0.000 1.183 20 P CA 0.056 63.067 63.100 -0.148 0.000 0.763 20 P CB 0.587 32.242 31.700 -0.074 0.000 0.807 21 N N 2.323 120.860 118.700 -0.271 0.000 3.506 21 N HA 0.532 5.272 4.740 0.000 0.000 0.331 21 N C -1.607 173.885 175.510 -0.031 0.000 1.631 21 N CA -0.542 52.400 53.050 -0.179 0.000 0.786 21 N CB 1.228 39.493 38.487 -0.371 0.000 2.023 21 N HN 0.130 nan 8.380 nan 0.000 0.621 22 I N 1.810 122.449 120.570 0.114 0.000 2.548 22 I HA 0.278 4.448 4.170 0.000 0.000 0.287 22 I C -1.062 175.063 176.117 0.013 0.000 1.103 22 I CA -0.701 60.683 61.300 0.140 0.000 1.049 22 I CB 2.287 40.276 38.000 -0.019 0.000 1.232 22 I HN 0.333 nan 8.210 nan 0.000 0.429 23 L N 7.965 128.985 121.223 -0.339 0.000 2.292 23 L HA 0.508 4.848 4.340 0.000 0.000 0.284 23 L C -0.482 176.066 176.870 -0.537 0.000 1.065 23 L CA 0.200 54.530 54.840 -0.850 0.000 0.806 23 L CB 0.598 41.636 42.059 -1.703 0.000 1.175 23 L HN 0.493 nan 8.230 nan 0.000 0.431 24 N N 3.097 121.430 118.700 -0.611 0.000 2.328 24 N HA 0.483 5.223 4.740 0.000 0.000 0.299 24 N C -1.565 173.627 175.510 -0.530 0.000 1.179 24 N CA -0.384 52.345 53.050 -0.535 0.000 0.793 24 N CB 2.025 40.081 38.487 -0.718 0.000 1.366 24 N HN 0.596 nan 8.380 nan 0.000 0.493 25 c N 2.386 120.836 118.600 -0.249 0.000 2.571 25 c HA 0.400 4.970 4.570 0.000 0.000 0.343 25 c C -1.314 172.868 174.090 0.152 0.000 1.082 25 c CA -0.699 55.592 56.329 -0.064 0.000 1.339 25 c CB -1.097 41.374 42.510 -0.064 0.000 1.893 25 c HN 0.667 nan 8.230 nan 0.000 0.445 26 Y N 5.802 126.183 120.300 0.136 0.000 2.353 26 Y HA 0.651 5.202 4.550 0.000 0.000 0.340 26 Y C -0.379 175.638 175.900 0.194 0.000 0.972 26 Y CA -0.534 57.701 58.100 0.225 0.000 1.157 26 Y CB 1.271 39.943 38.460 0.353 0.000 1.157 26 Y HN 0.561 nan 8.280 nan 0.000 0.495 27 V N 6.121 126.085 119.914 0.083 0.000 2.417 27 V HA 0.643 4.763 4.120 0.000 0.000 0.291 27 V C -0.122 176.026 176.094 0.090 0.000 1.024 27 V CA -0.467 61.852 62.300 0.032 0.000 0.861 27 V CB 1.308 33.107 31.823 -0.040 0.000 0.985 27 V HN 0.855 nan 8.190 nan 0.000 0.436 28 T N 0.784 115.385 114.554 0.079 0.000 2.864 28 T HA 0.567 4.917 4.350 0.000 0.000 0.299 28 T C -0.445 174.360 174.700 0.175 0.000 1.166 28 T CA -0.592 61.561 62.100 0.089 0.000 1.007 28 T CB 1.965 70.679 68.868 -0.257 0.000 1.219 28 T HN 0.704 nan 8.240 nan 0.000 0.506 29 Q N 0.001 119.847 119.800 0.077 0.000 2.493 29 Q HA -0.151 4.189 4.340 0.000 0.000 0.278 29 Q C -0.821 175.253 176.000 0.123 0.000 1.216 29 Q CA 0.674 56.511 55.803 0.057 0.000 0.875 29 Q CB -2.562 26.207 28.738 0.052 0.000 1.262 29 Q HN 0.767 nan 8.270 nan 0.000 0.468 30 F N -1.740 118.251 119.950 0.070 0.000 2.507 30 F HA 0.898 5.425 4.527 0.000 0.000 0.327 30 F C -0.017 175.940 175.800 0.261 0.000 1.068 30 F CA -1.125 56.860 58.000 -0.025 0.000 0.965 30 F CB 1.570 40.382 39.000 -0.313 0.000 1.192 30 F HN 0.073 nan 8.300 nan 0.000 0.476 31 H N 0.852 120.150 119.070 0.379 0.000 3.140 31 H HA 0.334 4.890 4.556 -0.000 0.000 0.336 31 H C -3.240 172.436 175.328 0.580 0.000 1.142 31 H CA -1.600 54.738 56.048 0.484 0.000 1.308 31 H CB 2.869 32.787 29.762 0.259 0.000 1.970 31 H HN 0.394 nan 8.280 nan 0.000 0.521 32 P HA 0.058 nan 4.420 nan 0.000 0.274 32 P C -1.998 175.299 177.300 -0.005 0.000 1.264 32 P CA -0.774 62.181 63.100 -0.242 0.000 0.795 32 P CB 0.518 32.273 31.700 0.092 0.000 1.064 33 P HA -0.094 nan 4.420 nan 0.000 0.236 33 P C -0.122 176.997 177.300 -0.302 0.000 1.177 33 P CA 1.083 63.730 63.100 -0.756 0.000 0.773 33 P CB -0.164 30.562 31.700 -1.623 0.000 0.878 34 H N 1.034 120.060 119.070 -0.072 0.000 3.046 34 H HA 0.271 4.827 4.556 0.000 0.000 0.303 34 H C 0.455 175.788 175.328 0.009 0.000 1.002 34 H CA 0.501 56.513 56.048 -0.059 0.000 1.460 34 H CB 0.580 30.282 29.762 -0.100 0.000 1.493 34 H HN 0.183 nan 8.280 nan 0.000 0.559 35 I N 1.900 122.494 120.570 0.040 0.000 2.908 35 I HA 0.138 4.308 4.170 0.000 0.000 0.300 35 I C -1.217 174.854 176.117 -0.078 0.000 1.385 35 I CA -0.563 60.708 61.300 -0.049 0.000 1.004 35 I CB 2.887 40.691 38.000 -0.326 0.000 1.309 35 I HN 0.544 nan 8.210 nan 0.000 0.449 36 E N 6.592 126.741 120.200 -0.085 0.000 2.235 36 E HA 0.472 4.822 4.350 0.000 0.000 0.252 36 E C -1.727 174.818 176.600 -0.092 0.000 0.886 36 E CA -0.632 55.724 56.400 -0.074 0.000 0.767 36 E CB 1.223 30.893 29.700 -0.051 0.000 1.205 36 E HN 0.427 nan 8.360 nan 0.000 0.421 37 I N 3.472 123.984 120.570 -0.097 0.000 2.359 37 I HA 0.258 4.428 4.170 0.000 0.000 0.294 37 I C -0.207 175.862 176.117 -0.080 0.000 0.987 37 I CA -0.223 61.020 61.300 -0.095 0.000 1.225 37 I CB 1.743 39.686 38.000 -0.094 0.000 1.366 37 I HN 0.464 nan 8.210 nan 0.000 0.466 38 Q N 6.705 126.457 119.800 -0.079 0.000 2.275 38 Q HA 0.548 4.888 4.340 0.000 0.000 0.266 38 Q C -1.501 174.449 176.000 -0.082 0.000 1.002 38 Q CA -0.596 55.163 55.803 -0.074 0.000 0.761 38 Q CB 1.487 30.187 28.738 -0.063 0.000 1.255 38 Q HN 0.578 nan 8.270 nan 0.000 0.446 39 M N 4.456 124.005 119.600 -0.086 0.000 2.216 39 M HA 0.441 4.921 4.480 0.000 0.000 0.356 39 M C -0.729 175.536 176.300 -0.059 0.000 1.205 39 M CA -0.183 55.062 55.300 -0.092 0.000 1.122 39 M CB 0.681 33.206 32.600 -0.125 0.000 1.571 39 M HN 0.484 nan 8.290 nan 0.000 0.464 40 L N 2.065 123.262 121.223 -0.043 0.000 2.333 40 L HA 0.671 5.011 4.340 0.000 0.000 0.263 40 L C -0.480 176.411 176.870 0.035 0.000 1.014 40 L CA -0.960 53.868 54.840 -0.020 0.000 0.820 40 L CB 2.223 44.248 42.059 -0.057 0.000 1.352 40 L HN 0.621 nan 8.230 nan 0.000 0.421 41 K N 1.608 122.007 120.400 -0.001 0.000 2.545 41 K HA 0.303 4.623 4.320 0.000 0.000 0.252 41 K C -0.661 175.862 176.600 -0.129 0.000 0.948 41 K CA -0.481 55.735 56.287 -0.118 0.000 0.827 41 K CB 0.898 33.405 32.500 0.011 0.000 1.128 41 K HN 0.678 nan 8.250 nan 0.000 0.429 42 N N 3.059 121.654 118.700 -0.175 0.000 2.727 42 N HA -0.227 4.513 4.740 0.000 0.000 0.249 42 N C 0.575 176.074 175.510 -0.018 0.000 1.048 42 N CA 1.608 54.611 53.050 -0.078 0.000 0.714 42 N CB -1.112 37.327 38.487 -0.079 0.000 0.959 42 N HN 1.134 nan 8.380 nan 0.000 0.544 43 G N -1.975 106.825 108.800 -0.001 0.000 2.320 43 G HA2 -0.375 3.585 3.960 0.000 0.000 0.242 43 G HA3 -0.375 3.585 3.960 0.000 0.000 0.242 43 G C 0.222 175.119 174.900 -0.006 0.000 1.033 43 G CA 0.976 46.083 45.100 0.013 0.000 0.620 43 G HN 0.480 nan 8.290 nan 0.000 0.517 44 K N 1.048 121.440 120.400 -0.012 0.000 2.118 44 K HA 0.564 4.884 4.320 0.000 0.000 0.264 44 K C 0.487 177.080 176.600 -0.011 0.000 1.000 44 K CA -0.387 55.894 56.287 -0.009 0.000 0.929 44 K CB 1.103 33.600 32.500 -0.004 0.000 1.021 44 K HN 0.406 nan 8.250 nan 0.000 0.463 45 K N 2.862 123.255 120.400 -0.012 0.000 2.322 45 K HA 0.186 4.506 4.320 0.000 0.000 0.283 45 K C -0.538 176.058 176.600 -0.007 0.000 1.042 45 K CA -0.292 55.985 56.287 -0.017 0.000 0.958 45 K CB 0.479 32.966 32.500 -0.021 0.000 0.984 45 K HN 0.709 nan 8.250 nan 0.000 0.473 46 I N 7.454 128.020 120.570 -0.007 0.000 2.297 46 I HA 0.205 4.375 4.170 0.000 0.000 0.291 46 I C -1.494 174.613 176.117 -0.017 0.000 1.033 46 I CA -2.561 58.742 61.300 0.003 0.000 1.253 46 I CB 1.473 39.484 38.000 0.019 0.000 1.396 46 I HN 0.743 nan 8.210 nan 0.000 0.476 47 P HA -0.189 nan 4.420 nan 0.000 0.215 47 P C 0.201 177.484 177.300 -0.029 0.000 1.157 47 P CA 1.344 64.432 63.100 -0.020 0.000 0.868 47 P CB 0.009 31.703 31.700 -0.011 0.000 0.788 48 K N 0.666 121.053 120.400 -0.023 0.000 2.989 48 K HA 0.238 4.558 4.320 0.000 0.000 0.264 48 K C -0.253 176.312 176.600 -0.058 0.000 1.228 48 K CA -0.205 56.064 56.287 -0.030 0.000 1.186 48 K CB -0.357 32.137 32.500 -0.011 0.000 1.409 48 K HN 0.042 nan 8.250 nan 0.000 0.271 49 V N 1.523 121.386 119.914 -0.085 0.000 2.532 49 V HA 0.191 4.311 4.120 0.000 0.000 0.295 49 V C -0.006 175.975 176.094 -0.188 0.000 1.041 49 V CA -0.777 61.437 62.300 -0.144 0.000 0.926 49 V CB 1.742 33.483 31.823 -0.137 0.000 0.992 49 V HN 0.384 nan 8.190 nan 0.000 0.457 50 E N 3.805 123.799 120.200 -0.343 0.000 2.244 50 E HA 0.690 5.040 4.350 0.000 0.000 0.266 50 E C -0.949 175.371 176.600 -0.467 0.000 0.914 50 E CA -0.704 55.473 56.400 -0.371 0.000 0.794 50 E CB 1.881 31.376 29.700 -0.341 0.000 1.210 50 E HN 0.441 nan 8.360 nan 0.000 0.414 51 M N 1.308 120.779 119.600 -0.214 0.000 2.465 51 M HA 0.389 4.869 4.480 0.000 0.000 0.316 51 M C -0.234 176.083 176.300 0.028 0.000 1.121 51 M CA -0.900 54.345 55.300 -0.091 0.000 0.934 51 M CB 1.831 34.402 32.600 -0.049 0.000 1.692 51 M HN 0.674 nan 8.290 nan 0.000 0.444 52 S N 0.587 116.352 115.700 0.109 0.000 2.632 52 S HA 0.346 4.816 4.470 0.000 0.000 0.267 52 S C -0.212 174.430 174.600 0.069 0.000 1.276 52 S CA -0.791 57.488 58.200 0.132 0.000 0.998 52 S CB 0.897 64.210 63.200 0.187 0.000 0.953 52 S HN 0.608 nan 8.310 nan 0.000 0.547 53 D N 0.946 121.374 120.400 0.045 0.000 2.423 53 D HA 0.109 4.749 4.640 0.000 0.000 0.238 53 D C 0.142 176.424 176.300 -0.030 0.000 1.142 53 D CA 0.168 54.173 54.000 0.008 0.000 0.884 53 D CB 0.397 41.198 40.800 0.001 0.000 1.199 53 D HN 0.596 nan 8.370 nan 0.000 0.438 54 M N 1.867 121.448 119.600 -0.032 0.000 2.228 54 M HA 0.120 4.600 4.480 0.000 0.000 0.351 54 M C -0.617 175.627 176.300 -0.093 0.000 1.233 54 M CA 0.269 55.539 55.300 -0.049 0.000 1.129 54 M CB 0.336 32.916 32.600 -0.033 0.000 1.604 54 M HN 0.325 nan 8.290 nan 0.000 0.457 55 S N 4.121 119.675 115.700 -0.244 0.000 2.547 55 S HA 0.787 5.257 4.470 0.000 0.000 0.270 55 S C -0.894 173.520 174.600 -0.308 0.000 1.150 55 S CA -1.117 56.877 58.200 -0.344 0.000 0.850 55 S CB 0.741 63.596 63.200 -0.575 0.000 1.118 55 S HN 0.733 nan 8.310 nan 0.000 0.461 56 F N 0.236 120.142 119.950 -0.074 0.000 2.525 56 F HA 0.940 5.467 4.527 0.000 0.000 0.346 56 F C 0.449 176.316 175.800 0.111 0.000 1.072 56 F CA -0.803 57.152 58.000 -0.075 0.000 1.033 56 F CB 0.423 39.208 39.000 -0.358 0.000 1.324 56 F HN 0.823 nan 8.300 nan 0.000 0.491 57 S N -0.619 115.238 115.700 0.261 0.000 2.767 57 S HA 0.435 4.905 4.470 0.000 0.000 0.300 57 S C 0.538 175.141 174.600 0.004 0.000 1.123 57 S CA -0.845 57.418 58.200 0.104 0.000 0.992 57 S CB 1.625 64.857 63.200 0.054 0.000 1.138 57 S HN 0.700 nan 8.310 nan 0.000 0.550 58 K N 0.889 121.211 120.400 -0.130 0.000 2.074 58 K HA -0.150 4.170 4.320 0.000 0.000 0.209 58 K C 1.437 177.742 176.600 -0.492 0.000 1.048 58 K CA 1.819 57.917 56.287 -0.314 0.000 0.926 58 K CB -0.497 31.861 32.500 -0.237 0.000 0.713 58 K HN 0.830 nan 8.250 nan 0.000 0.444 59 D N -0.805 119.441 120.400 -0.256 0.000 2.390 59 D HA -0.201 4.439 4.640 0.000 0.000 0.235 59 D C -0.024 176.248 176.300 -0.046 0.000 1.040 59 D CA 0.495 54.381 54.000 -0.189 0.000 0.923 59 D CB -0.398 40.366 40.800 -0.061 0.000 0.886 59 D HN 0.516 nan 8.370 nan 0.000 0.532 60 W N -0.079 121.188 121.300 -0.054 0.000 1.277 60 W HA -0.279 4.381 4.660 0.000 0.000 0.236 60 W C 0.468 176.776 176.519 -0.352 0.000 0.973 60 W CA 0.403 57.612 57.345 -0.226 0.000 0.390 60 W CB -2.233 27.046 29.460 -0.301 0.000 1.977 60 W HN 0.198 nan 8.180 nan 0.000 1.223 61 S N 1.197 116.896 115.700 -0.002 0.000 2.549 61 S HA 0.522 4.992 4.470 0.000 0.000 0.279 61 S C -0.131 174.375 174.600 -0.157 0.000 1.321 61 S CA -0.608 57.538 58.200 -0.090 0.000 1.054 61 S CB 0.576 63.769 63.200 -0.013 0.000 0.899 61 S HN 0.070 nan 8.310 nan 0.000 0.497 62 F N 2.117 121.923 119.950 -0.239 0.000 2.440 62 F HA 0.490 5.017 4.527 -0.000 0.000 0.323 62 F C 0.379 175.849 175.800 -0.551 0.000 1.192 62 F CA -0.272 57.459 58.000 -0.448 0.000 1.252 62 F CB 0.455 38.960 39.000 -0.825 0.000 1.214 62 F HN 0.788 nan 8.300 nan 0.000 0.578 63 Y N 0.944 121.211 120.300 -0.054 0.000 2.552 63 Y HA 0.777 5.327 4.550 -0.000 0.000 0.337 63 Y C -1.676 174.373 175.900 0.249 0.000 1.094 63 Y CA -1.925 56.219 58.100 0.074 0.000 1.028 63 Y CB 1.059 39.507 38.460 -0.020 0.000 1.321 63 Y HN 0.668 nan 8.280 nan 0.000 0.456 64 I N 3.547 124.400 120.570 0.471 0.000 3.093 64 I HA 0.715 4.885 4.170 0.000 0.000 0.308 64 I C -2.333 174.045 176.117 0.435 0.000 1.303 64 I CA -1.372 60.138 61.300 0.349 0.000 0.975 64 I CB 2.481 40.632 38.000 0.252 0.000 1.286 64 I HN 0.874 nan 8.210 nan 0.000 0.459 65 L N 4.725 126.163 121.223 0.358 0.000 2.431 65 L HA 0.902 5.242 4.340 0.000 0.000 0.266 65 L C -1.278 175.709 176.870 0.196 0.000 0.978 65 L CA -0.049 55.003 54.840 0.353 0.000 0.822 65 L CB 1.792 44.090 42.059 0.398 0.000 1.310 65 L HN 0.674 nan 8.230 nan 0.000 0.409 66 A N 2.619 125.501 122.820 0.103 0.000 2.337 66 A HA 0.892 5.212 4.320 0.000 0.000 0.329 66 A C -1.325 176.231 177.584 -0.047 0.000 1.146 66 A CA -0.236 51.773 52.037 -0.047 0.000 0.800 66 A CB 0.723 19.671 19.000 -0.086 0.000 1.220 66 A HN 1.031 nan 8.150 nan 0.000 0.472 67 H N -1.391 117.616 119.070 -0.106 0.000 2.990 67 H HA 0.909 5.465 4.556 0.000 0.000 0.343 67 H C -0.534 174.710 175.328 -0.139 0.000 1.270 67 H CA -0.236 55.718 56.048 -0.158 0.000 1.118 67 H CB 1.760 31.441 29.762 -0.136 0.000 1.861 67 H HN 0.776 nan 8.280 nan 0.000 0.544 68 T N -0.870 113.667 114.554 -0.028 0.000 2.775 68 T HA 0.217 4.567 4.350 0.000 0.000 0.320 68 T C -1.515 173.189 174.700 0.006 0.000 1.597 68 T CA -0.863 61.212 62.100 -0.042 0.000 1.022 68 T CB 1.484 70.284 68.868 -0.113 0.000 1.485 68 T HN 0.741 nan 8.240 nan 0.000 0.494 69 E N 1.204 121.432 120.200 0.046 0.000 2.331 69 E HA 0.581 4.931 4.350 0.000 0.000 0.272 69 E C -0.954 175.746 176.600 0.167 0.000 1.036 69 E CA -0.329 56.126 56.400 0.091 0.000 0.864 69 E CB 0.697 30.431 29.700 0.056 0.000 1.035 69 E HN 0.453 nan 8.360 nan 0.000 0.408 70 F N -0.892 118.967 119.950 -0.152 0.000 2.669 70 F HA 0.288 4.815 4.527 0.000 0.000 0.315 70 F C -1.417 174.296 175.800 -0.145 0.000 1.109 70 F CA -0.958 56.932 58.000 -0.182 0.000 1.028 70 F CB 0.982 39.726 39.000 -0.427 0.000 1.287 70 F HN 0.074 nan 8.300 nan 0.000 0.452 71 T N 5.910 120.315 114.554 -0.247 0.000 2.929 71 T HA 0.412 4.763 4.350 0.000 0.000 0.331 71 T C -2.649 171.932 174.700 -0.197 0.000 1.120 71 T CA -1.117 60.807 62.100 -0.293 0.000 0.973 71 T CB 0.756 69.570 68.868 -0.090 0.000 1.036 71 T HN 0.483 nan 8.240 nan 0.000 0.502 72 P HA 0.192 nan 4.420 nan 0.000 0.268 72 P C -0.166 177.225 177.300 0.152 0.000 1.205 72 P CA -0.007 63.117 63.100 0.041 0.000 0.771 72 P CB 1.016 32.727 31.700 0.017 0.000 0.858 73 T N 0.046 114.762 114.554 0.269 0.000 2.831 73 T HA 0.219 4.569 4.350 0.000 0.000 0.287 73 T C 0.824 175.632 174.700 0.180 0.000 1.070 73 T CA -0.522 61.682 62.100 0.175 0.000 1.010 73 T CB 1.109 70.062 68.868 0.142 0.000 1.264 73 T HN 0.342 nan 8.240 nan 0.000 0.532 74 E N -0.096 120.172 120.200 0.113 0.000 2.481 74 E HA 0.046 4.396 4.350 0.000 0.000 0.195 74 E C 1.455 178.100 176.600 0.075 0.000 1.047 74 E CA 0.949 57.400 56.400 0.087 0.000 0.867 74 E CB 0.215 29.947 29.700 0.054 0.000 0.858 74 E HN 0.755 nan 8.360 nan 0.000 0.513 75 T N -2.039 112.563 114.554 0.081 0.000 3.038 75 T HA 0.023 4.373 4.350 0.000 0.000 0.244 75 T C 0.698 175.423 174.700 0.042 0.000 1.016 75 T CA -0.290 61.842 62.100 0.052 0.000 1.098 75 T CB 0.149 69.041 68.868 0.040 0.000 0.954 75 T HN -0.181 nan 8.240 nan 0.000 0.469 76 D N 3.479 123.914 120.400 0.058 0.000 2.345 76 D HA 0.356 4.996 4.640 0.000 0.000 0.247 76 D C 0.276 176.523 176.300 -0.089 0.000 1.108 76 D CA 0.249 54.212 54.000 -0.061 0.000 0.894 76 D CB 1.565 42.298 40.800 -0.112 0.000 1.203 76 D HN 0.536 nan 8.370 nan 0.000 0.430 77 T N -0.933 113.492 114.554 -0.216 0.000 2.925 77 T HA 0.644 4.994 4.350 0.000 0.000 0.285 77 T C -0.699 173.803 174.700 -0.330 0.000 1.021 77 T CA -0.705 61.363 62.100 -0.053 0.000 1.042 77 T CB 0.980 69.901 68.868 0.088 0.000 1.037 77 T HN 0.223 nan 8.240 nan 0.000 0.481 78 Y N -0.354 120.108 120.300 0.269 0.000 2.553 78 Y HA 0.761 5.311 4.550 0.000 0.000 0.347 78 Y C 0.106 176.039 175.900 0.055 0.000 1.019 78 Y CA -0.885 57.283 58.100 0.113 0.000 1.032 78 Y CB 2.463 40.943 38.460 0.032 0.000 1.284 78 Y HN 1.239 nan 8.280 nan 0.000 0.466 79 A N 0.322 123.165 122.820 0.038 0.000 2.601 79 A HA 0.640 4.960 4.320 0.000 0.000 0.291 79 A C -2.027 175.468 177.584 -0.148 0.000 1.075 79 A CA -0.734 51.200 52.037 -0.172 0.000 0.671 79 A CB 1.104 19.723 19.000 -0.636 0.000 1.277 79 A HN 0.830 nan 8.150 nan 0.000 0.417 80 c N 1.165 119.672 118.600 -0.155 0.000 2.316 80 c HA 0.744 5.314 4.570 0.000 0.000 0.324 80 c C 0.144 174.163 174.090 -0.118 0.000 1.226 80 c CA -0.427 55.833 56.329 -0.115 0.000 1.450 80 c CB -0.324 42.140 42.510 -0.075 0.000 2.123 80 c HN 0.833 nan 8.230 nan 0.000 0.454 81 R N 4.650 125.085 120.500 -0.110 0.000 2.254 81 R HA 0.702 5.042 4.340 0.000 0.000 0.318 81 R C -1.349 174.906 176.300 -0.074 0.000 1.031 81 R CA -0.197 55.849 56.100 -0.090 0.000 0.905 81 R CB 0.967 31.219 30.300 -0.080 0.000 1.050 81 R HN 0.629 nan 8.270 nan 0.000 0.456 82 V N 5.137 125.013 119.914 -0.064 0.000 2.487 82 V HA 0.322 4.442 4.120 0.000 0.000 0.298 82 V C -0.557 175.512 176.094 -0.043 0.000 1.028 82 V CA -0.766 61.490 62.300 -0.073 0.000 0.860 82 V CB 1.813 33.577 31.823 -0.099 0.000 0.991 82 V HN 0.697 nan 8.190 nan 0.000 0.427 83 K N 4.518 124.895 120.400 -0.038 0.000 2.274 83 K HA 0.573 4.893 4.320 0.000 0.000 0.262 83 K C -1.210 175.414 176.600 0.041 0.000 0.961 83 K CA -0.553 55.731 56.287 -0.004 0.000 0.833 83 K CB 1.019 33.506 32.500 -0.021 0.000 1.102 83 K HN 0.911 nan 8.250 nan 0.000 0.436 84 H N 2.844 121.885 119.070 -0.049 0.000 3.038 84 H HA 0.083 4.639 4.556 0.000 0.000 0.362 84 H C -0.493 174.843 175.328 0.013 0.000 1.167 84 H CA -0.365 55.667 56.048 -0.026 0.000 1.197 84 H CB 2.035 31.772 29.762 -0.042 0.000 1.840 84 H HN 0.772 nan 8.280 nan 0.000 0.540 85 D N 1.589 121.677 120.400 -0.520 0.000 2.172 85 D HA -0.219 4.421 4.640 0.000 0.000 0.196 85 D C 2.043 178.305 176.300 -0.063 0.000 0.999 85 D CA 2.450 56.281 54.000 -0.282 0.000 0.856 85 D CB 0.182 40.794 40.800 -0.313 0.000 0.934 85 D HN 0.585 nan 8.370 nan 0.000 0.453 86 S N -0.804 114.975 115.700 0.131 0.000 2.465 86 S HA -0.150 4.320 4.470 0.000 0.000 0.241 86 S C 0.856 175.566 174.600 0.184 0.000 1.000 86 S CA 0.574 58.946 58.200 0.286 0.000 0.964 86 S CB -0.297 63.185 63.200 0.469 0.000 0.763 86 S HN 0.164 nan 8.310 nan 0.000 0.512 87 M N -0.394 119.302 119.600 0.161 0.000 2.762 87 M HA 0.675 5.155 4.480 0.000 0.000 0.306 87 M C 1.236 177.567 176.300 0.052 0.000 1.223 87 M CA -0.209 55.149 55.300 0.097 0.000 0.896 87 M CB 1.673 34.331 32.600 0.095 0.000 1.684 87 M HN 0.051 nan 8.290 nan 0.000 0.491 88 A N 0.381 123.225 122.820 0.040 0.000 1.887 88 A HA 0.132 4.452 4.320 0.000 0.000 0.212 88 A C 0.541 178.136 177.584 0.018 0.000 1.198 88 A CA 0.848 52.899 52.037 0.024 0.000 0.628 88 A CB 0.034 19.048 19.000 0.023 0.000 0.847 88 A HN 0.826 nan 8.150 nan 0.000 0.449 89 E N -0.389 119.825 120.200 0.023 0.000 2.281 89 E HA 0.462 4.813 4.350 0.000 0.000 0.262 89 E C -2.782 173.830 176.600 0.020 0.000 0.933 89 E CA -2.463 53.948 56.400 0.018 0.000 0.809 89 E CB 0.707 30.419 29.700 0.020 0.000 1.242 89 E HN 0.054 nan 8.360 nan 0.000 0.418 90 P HA 0.084 nan 4.420 nan 0.000 0.275 90 P C -1.047 176.259 177.300 0.010 0.000 1.227 90 P CA -0.107 62.997 63.100 0.006 0.000 0.781 90 P CB 0.560 32.256 31.700 -0.007 0.000 0.906 91 K N 1.516 121.919 120.400 0.006 0.000 2.159 91 K HA 0.511 4.831 4.320 0.000 0.000 0.266 91 K C -0.829 175.764 176.600 -0.011 0.000 0.975 91 K CA -0.342 55.952 56.287 0.012 0.000 0.865 91 K CB 0.734 33.246 32.500 0.019 0.000 1.087 91 K HN 0.364 nan 8.250 nan 0.000 0.446 92 T N 2.091 116.641 114.554 -0.007 0.000 2.887 92 T HA 0.471 4.821 4.350 0.000 0.000 0.288 92 T C -1.257 173.416 174.700 -0.045 0.000 1.021 92 T CA -0.681 61.376 62.100 -0.072 0.000 1.000 92 T CB 1.646 70.444 68.868 -0.117 0.000 1.034 92 T HN 0.283 nan 8.240 nan 0.000 0.467 93 V N 3.102 122.948 119.914 -0.114 0.000 2.524 93 V HA 0.352 4.472 4.120 0.000 0.000 0.297 93 V C -1.324 174.743 176.094 -0.044 0.000 1.035 93 V CA -1.124 61.181 62.300 0.008 0.000 0.867 93 V CB 0.927 32.789 31.823 0.064 0.000 1.004 93 V HN 0.816 nan 8.190 nan 0.000 0.426 94 Y N 2.252 122.613 120.300 0.102 0.000 2.309 94 Y HA 0.330 4.880 4.550 -0.000 0.000 0.327 94 Y C 0.186 176.210 175.900 0.207 0.000 1.172 94 Y CA -0.163 58.022 58.100 0.142 0.000 1.280 94 Y CB 0.648 39.166 38.460 0.096 0.000 1.234 94 Y HN 0.783 nan 8.280 nan 0.000 0.512 95 W N 4.988 126.406 121.300 0.196 0.000 2.253 95 W HA 0.206 4.866 4.660 -0.000 0.000 0.322 95 W C -0.638 175.992 176.519 0.184 0.000 1.342 95 W CA -0.655 56.785 57.345 0.158 0.000 1.218 95 W CB 0.458 29.989 29.460 0.119 0.000 1.205 95 W HN 0.460 nan 8.180 nan 0.000 0.551 96 D N 5.018 125.222 120.400 -0.327 0.000 2.278 96 D HA 0.213 4.853 4.640 0.000 0.000 0.245 96 D C 0.992 176.804 176.300 -0.813 0.000 1.052 96 D CA -0.412 53.319 54.000 -0.448 0.000 0.834 96 D CB 1.440 42.151 40.800 -0.149 0.000 1.194 96 D HN 0.585 nan 8.370 nan 0.000 0.481 97 R N 1.653 121.660 120.500 -0.822 0.000 2.159 97 R HA -0.089 4.251 4.340 0.000 0.000 0.237 97 R C 0.553 176.731 176.300 -0.204 0.000 1.131 97 R CA 1.140 56.867 56.100 -0.622 0.000 0.982 97 R CB 0.241 30.306 30.300 -0.392 0.000 0.868 97 R HN 0.466 nan 8.270 nan 0.000 0.453 98 D N -0.719 119.589 120.400 -0.153 0.000 2.340 98 D HA 0.078 4.718 4.640 0.000 0.000 0.217 98 D C 0.536 176.835 176.300 -0.002 0.000 1.081 98 D CA 0.452 54.424 54.000 -0.045 0.000 0.842 98 D CB 0.469 41.244 40.800 -0.043 0.000 0.934 98 D HN 0.088 nan 8.370 nan 0.000 0.511 99 M N 0.000 119.605 119.600 0.008 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.344 55.300 0.074 0.000 0.988 99 M CB 0.000 32.645 32.600 0.075 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411