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 1s7w_1_K 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 0.000 176.210 176.117 0.155 0.000 1.063 1 I CA 0.000 61.340 61.300 0.066 0.000 1.566 1 I CB 0.000 38.022 38.000 0.037 0.000 1.214 2 Q N 2.639 122.542 119.800 0.172 0.000 2.297 2 Q HA 0.349 4.689 4.340 0.000 0.000 0.267 2 Q C -0.973 175.147 176.000 0.201 0.000 1.006 2 Q CA -0.040 55.907 55.803 0.240 0.000 0.896 2 Q CB 0.666 29.521 28.738 0.195 0.000 1.186 2 Q HN 0.224 nan 8.270 nan 0.000 0.392 3 K N 1.725 122.277 120.400 0.255 0.000 2.274 3 K HA 0.257 4.577 4.320 0.000 0.000 0.262 3 K C -0.366 176.323 176.600 0.147 0.000 0.961 3 K CA -0.429 55.965 56.287 0.178 0.000 0.833 3 K CB 1.752 34.360 32.500 0.180 0.000 1.102 3 K HN 0.546 nan 8.250 nan 0.000 0.436 4 T N 2.043 116.654 114.554 0.094 0.000 2.806 4 T HA 0.359 4.709 4.350 0.000 0.000 0.290 4 T C -2.337 172.371 174.700 0.014 0.000 0.966 4 T CA -2.015 60.110 62.100 0.041 0.000 1.060 4 T CB 0.749 69.651 68.868 0.056 0.000 0.927 4 T HN 0.232 nan 8.240 nan 0.000 0.485 5 P HA 0.164 nan 4.420 nan 0.000 0.268 5 P C -0.696 176.614 177.300 0.016 0.000 1.205 5 P CA -0.193 62.901 63.100 -0.009 0.000 0.771 5 P CB 0.488 32.057 31.700 -0.218 0.000 0.858 6 Q N 2.201 122.030 119.800 0.048 0.000 2.245 6 Q HA 0.599 4.939 4.340 0.000 0.000 0.256 6 Q C -0.146 175.866 176.000 0.019 0.000 0.942 6 Q CA -0.489 55.332 55.803 0.029 0.000 0.896 6 Q CB 1.885 30.638 28.738 0.024 0.000 1.272 6 Q HN 0.466 nan 8.270 nan 0.000 0.442 7 I N 1.620 122.213 120.570 0.038 0.000 2.534 7 I HA 0.272 4.442 4.170 0.000 0.000 0.288 7 I C -0.536 175.653 176.117 0.120 0.000 1.077 7 I CA -0.490 60.847 61.300 0.061 0.000 1.051 7 I CB 2.052 40.074 38.000 0.036 0.000 1.234 7 I HN 0.297 nan 8.210 nan 0.000 0.425 8 Q N 5.077 125.002 119.800 0.208 0.000 2.353 8 Q HA 0.711 5.052 4.340 0.000 0.000 0.268 8 Q C -1.371 174.874 176.000 0.409 0.000 1.045 8 Q CA -0.959 55.029 55.803 0.308 0.000 0.811 8 Q CB 3.682 32.609 28.738 0.315 0.000 1.305 8 Q HN 0.383 nan 8.270 nan 0.000 0.447 9 V N 3.340 123.489 119.914 0.391 0.000 2.444 9 V HA 0.587 4.707 4.120 0.000 0.000 0.294 9 V C -1.265 175.067 176.094 0.397 0.000 1.022 9 V CA -0.735 61.705 62.300 0.233 0.000 0.850 9 V CB 0.483 32.409 31.823 0.172 0.000 0.992 9 V HN 0.741 nan 8.190 nan 0.000 0.426 10 Y N 1.624 121.929 120.300 0.008 0.000 2.641 10 Y HA 0.755 5.305 4.550 0.000 0.000 0.333 10 Y C -0.254 175.571 175.900 -0.125 0.000 1.174 10 Y CA -1.410 56.745 58.100 0.092 0.000 1.057 10 Y CB 0.933 39.471 38.460 0.131 0.000 1.322 10 Y HN 0.529 nan 8.280 nan 0.000 0.457 11 S N 1.558 117.291 115.700 0.055 0.000 2.586 11 S HA 0.374 4.844 4.470 0.000 0.000 0.274 11 S C 0.932 175.564 174.600 0.053 0.000 1.281 11 S CA -0.522 57.651 58.200 -0.046 0.000 1.035 11 S CB 2.023 65.326 63.200 0.171 0.000 0.962 11 S HN 1.023 nan 8.310 nan 0.000 0.512 12 R N 1.116 121.554 120.500 -0.103 0.000 2.081 12 R HA -0.089 4.251 4.340 0.000 0.000 0.235 12 R C 0.121 176.265 176.300 -0.260 0.000 1.131 12 R CA 1.235 57.207 56.100 -0.213 0.000 0.960 12 R CB -0.171 29.871 30.300 -0.430 0.000 0.856 12 R HN 0.787 nan 8.270 nan 0.000 0.436 13 H N -0.314 118.801 119.070 0.074 0.000 2.595 13 H HA 0.344 4.900 4.556 0.000 0.000 0.346 13 H C -2.305 173.088 175.328 0.109 0.000 1.181 13 H CA -2.893 53.197 56.048 0.069 0.000 1.242 13 H CB 1.093 30.876 29.762 0.035 0.000 1.652 13 H HN 0.048 nan 8.280 nan 0.000 0.548 14 P HA 0.041 nan 4.420 nan 0.000 0.267 14 P C -2.349 175.063 177.300 0.186 0.000 1.205 14 P CA -0.858 62.351 63.100 0.182 0.000 0.765 14 P CB -0.143 31.632 31.700 0.126 0.000 0.828 15 P HA 0.264 nan 4.420 nan 0.000 0.280 15 P C -0.662 176.724 177.300 0.144 0.000 1.244 15 P CA 0.037 63.288 63.100 0.251 0.000 0.784 15 P CB 1.192 33.187 31.700 0.491 0.000 0.913 16 E N 1.751 122.003 120.200 0.086 0.000 2.278 16 E HA 0.228 4.578 4.350 0.000 0.000 0.272 16 E C -0.600 176.012 176.600 0.021 0.000 0.890 16 E CA -0.832 55.595 56.400 0.045 0.000 0.770 16 E CB 1.382 31.095 29.700 0.021 0.000 1.212 16 E HN 0.390 nan 8.360 nan 0.000 0.415 17 N N 0.808 119.528 118.700 0.033 0.000 2.454 17 N HA 0.079 4.819 4.740 0.000 0.000 0.254 17 N C 0.987 176.498 175.510 0.000 0.000 1.228 17 N CA 1.361 54.427 53.050 0.028 0.000 0.900 17 N CB 1.095 39.608 38.487 0.044 0.000 1.089 17 N HN 0.901 nan 8.380 nan 0.000 0.449 18 G N 0.978 109.771 108.800 -0.012 0.000 2.184 18 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 18 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 18 G C -0.109 174.764 174.900 -0.046 0.000 0.975 18 G CA 0.307 45.394 45.100 -0.022 0.000 0.642 18 G HN 0.564 nan 8.290 nan 0.000 0.536 19 K N 1.412 121.768 120.400 -0.073 0.000 2.413 19 K HA 0.429 4.749 4.320 0.000 0.000 0.257 19 K C -2.473 174.045 176.600 -0.137 0.000 0.946 19 K CA -2.050 54.188 56.287 -0.082 0.000 0.823 19 K CB 2.544 35.009 32.500 -0.059 0.000 1.109 19 K HN -0.000 nan 8.250 nan 0.000 0.427 20 P HA -0.080 nan 4.420 nan 0.000 0.266 20 P C -0.710 176.526 177.300 -0.107 0.000 1.186 20 P CA 0.211 63.236 63.100 -0.125 0.000 0.767 20 P CB 0.598 32.264 31.700 -0.056 0.000 0.820 21 N N 1.069 119.700 118.700 -0.115 0.000 3.364 21 N HA 0.451 5.191 4.740 0.000 0.000 0.294 21 N C -1.601 174.007 175.510 0.164 0.000 1.562 21 N CA -0.481 52.584 53.050 0.025 0.000 0.862 21 N CB 1.339 39.755 38.487 -0.118 0.000 1.691 21 N HN 0.156 nan 8.380 nan 0.000 0.572 22 I N 1.638 122.330 120.570 0.204 0.000 2.608 22 I HA 0.407 4.577 4.170 0.000 0.000 0.295 22 I C -0.834 175.257 176.117 -0.044 0.000 1.049 22 I CA -0.795 60.580 61.300 0.125 0.000 1.063 22 I CB 2.169 40.157 38.000 -0.020 0.000 1.248 22 I HN 0.384 nan 8.210 nan 0.000 0.424 23 L N 5.985 126.963 121.223 -0.408 0.000 2.317 23 L HA 0.536 4.876 4.340 0.000 0.000 0.281 23 L C -0.701 175.823 176.870 -0.577 0.000 1.024 23 L CA -0.064 54.271 54.840 -0.841 0.000 0.810 23 L CB 1.216 42.342 42.059 -1.555 0.000 1.240 23 L HN 0.456 nan 8.230 nan 0.000 0.427 24 N N 2.987 121.277 118.700 -0.685 0.000 2.321 24 N HA 0.404 5.144 4.740 0.000 0.000 0.299 24 N C -1.513 173.696 175.510 -0.502 0.000 1.048 24 N CA -0.306 52.374 53.050 -0.615 0.000 0.836 24 N CB 1.965 39.819 38.487 -1.054 0.000 1.269 24 N HN 0.619 nan 8.380 nan 0.000 0.486 25 c N 3.910 122.384 118.600 -0.211 0.000 2.321 25 c HA 0.420 4.990 4.570 0.000 0.000 0.323 25 c C -0.994 173.187 174.090 0.152 0.000 1.191 25 c CA -0.699 55.607 56.329 -0.038 0.000 1.455 25 c CB -1.394 41.085 42.510 -0.052 0.000 2.083 25 c HN 0.631 nan 8.230 nan 0.000 0.442 26 Y N 5.939 126.315 120.300 0.126 0.000 2.385 26 Y HA 0.636 5.186 4.550 0.000 0.000 0.341 26 Y C -0.574 175.445 175.900 0.199 0.000 0.965 26 Y CA -0.660 57.565 58.100 0.208 0.000 1.180 26 Y CB 1.138 39.803 38.460 0.342 0.000 1.139 26 Y HN 0.507 nan 8.280 nan 0.000 0.502 27 V N 6.713 126.609 119.914 -0.030 0.000 2.357 27 V HA 0.539 4.659 4.120 0.000 0.000 0.284 27 V C -0.027 176.114 176.094 0.078 0.000 1.018 27 V CA -0.396 61.911 62.300 0.011 0.000 0.841 27 V CB 1.228 33.081 31.823 0.049 0.000 0.991 27 V HN 0.868 nan 8.190 nan 0.000 0.437 28 T N 1.101 115.663 114.554 0.013 0.000 2.888 28 T HA 0.638 4.988 4.350 0.000 0.000 0.288 28 T C -0.056 174.724 174.700 0.133 0.000 1.063 28 T CA -0.587 61.513 62.100 0.001 0.000 1.010 28 T CB 1.817 70.538 68.868 -0.246 0.000 1.214 28 T HN 0.406 nan 8.240 nan 0.000 0.533 29 Q N -0.682 119.130 119.800 0.020 0.000 2.503 29 Q HA -0.123 4.217 4.340 0.000 0.000 0.267 29 Q C -0.597 175.475 176.000 0.119 0.000 1.030 29 Q CA 1.088 56.918 55.803 0.044 0.000 1.041 29 Q CB -2.338 26.430 28.738 0.050 0.000 1.406 29 Q HN 0.713 nan 8.270 nan 0.000 0.524 30 F N -2.167 117.837 119.950 0.091 0.000 2.541 30 F HA 0.856 5.383 4.527 0.000 0.000 0.331 30 F C -0.054 175.913 175.800 0.278 0.000 1.057 30 F CA -1.164 56.849 58.000 0.021 0.000 0.975 30 F CB 1.446 40.279 39.000 -0.277 0.000 1.246 30 F HN 0.064 nan 8.300 nan 0.000 0.484 31 H N 0.561 119.870 119.070 0.398 0.000 3.140 31 H HA 0.407 4.963 4.556 0.000 0.000 0.336 31 H C -3.115 172.495 175.328 0.470 0.000 1.142 31 H CA -1.530 54.773 56.048 0.425 0.000 1.308 31 H CB 2.582 32.520 29.762 0.293 0.000 1.970 31 H HN 0.473 nan 8.280 nan 0.000 0.521 32 P HA 0.167 nan 4.420 nan 0.000 0.279 32 P C -2.257 174.977 177.300 -0.110 0.000 1.282 32 P CA -1.439 61.337 63.100 -0.540 0.000 0.788 32 P CB 0.460 31.913 31.700 -0.413 0.000 1.139 33 P HA -0.104 nan 4.420 nan 0.000 0.225 33 P C 0.649 177.931 177.300 -0.030 0.000 1.156 33 P CA 1.153 63.948 63.100 -0.509 0.000 0.787 33 P CB -0.408 30.594 31.700 -1.164 0.000 0.802 34 H N 0.650 119.639 119.070 -0.136 0.000 3.046 34 H HA 0.242 4.798 4.556 0.000 0.000 0.303 34 H C -0.414 174.869 175.328 -0.076 0.000 1.002 34 H CA 0.403 56.386 56.048 -0.108 0.000 1.460 34 H CB -0.033 29.639 29.762 -0.150 0.000 1.493 34 H HN 0.032 nan 8.280 nan 0.000 0.559 35 I N 4.340 124.592 120.570 -0.530 0.000 2.918 35 I HA 0.188 4.359 4.170 0.000 0.000 0.301 35 I C -1.330 174.516 176.117 -0.450 0.000 1.312 35 I CA -0.603 60.439 61.300 -0.431 0.000 1.007 35 I CB 2.449 40.193 38.000 -0.428 0.000 1.281 35 I HN 0.622 nan 8.210 nan 0.000 0.440 36 E N 6.533 126.538 120.200 -0.325 0.000 2.210 36 E HA 0.614 4.964 4.350 0.000 0.000 0.266 36 E C -1.400 175.100 176.600 -0.167 0.000 0.883 36 E CA -0.597 55.671 56.400 -0.221 0.000 0.761 36 E CB 2.779 32.376 29.700 -0.171 0.000 1.156 36 E HN 0.350 nan 8.360 nan 0.000 0.412 37 I N 1.957 122.448 120.570 -0.132 0.000 2.608 37 I HA 0.321 4.491 4.170 0.000 0.000 0.295 37 I C -0.612 175.453 176.117 -0.088 0.000 1.049 37 I CA -0.631 60.603 61.300 -0.109 0.000 1.063 37 I CB 2.139 40.081 38.000 -0.096 0.000 1.248 37 I HN 0.371 nan 8.210 nan 0.000 0.424 38 Q N 6.084 125.833 119.800 -0.084 0.000 2.284 38 Q HA 0.556 4.896 4.340 0.000 0.000 0.269 38 Q C -1.723 174.230 176.000 -0.079 0.000 1.026 38 Q CA -0.688 55.070 55.803 -0.074 0.000 0.831 38 Q CB 2.463 31.160 28.738 -0.067 0.000 1.322 38 Q HN 0.597 nan 8.270 nan 0.000 0.419 39 M N 4.334 123.890 119.600 -0.074 0.000 2.268 39 M HA 0.488 4.968 4.480 0.000 0.000 0.344 39 M C -1.033 175.240 176.300 -0.045 0.000 1.106 39 M CA -0.594 54.663 55.300 -0.073 0.000 1.010 39 M CB 1.185 33.728 32.600 -0.095 0.000 1.649 39 M HN 0.453 nan 8.290 nan 0.000 0.443 40 L N 2.992 124.194 121.223 -0.035 0.000 2.365 40 L HA 0.598 4.938 4.340 0.000 0.000 0.273 40 L C -0.320 176.540 176.870 -0.017 0.000 1.000 40 L CA -0.672 54.151 54.840 -0.029 0.000 0.819 40 L CB 2.016 44.042 42.059 -0.055 0.000 1.284 40 L HN 0.609 nan 8.230 nan 0.000 0.418 41 K N 3.209 123.564 120.400 -0.074 0.000 2.450 41 K HA 0.295 4.615 4.320 0.000 0.000 0.257 41 K C -0.524 175.964 176.600 -0.187 0.000 0.953 41 K CA -0.477 55.647 56.287 -0.272 0.000 0.844 41 K CB 0.808 33.187 32.500 -0.203 0.000 1.103 41 K HN 0.674 nan 8.250 nan 0.000 0.429 42 N N 3.066 121.652 118.700 -0.190 0.000 2.721 42 N HA -0.210 4.531 4.740 0.000 0.000 0.249 42 N C 0.528 176.029 175.510 -0.015 0.000 1.072 42 N CA 1.507 54.514 53.050 -0.073 0.000 0.710 42 N CB -1.363 37.077 38.487 -0.078 0.000 0.993 42 N HN 1.114 nan 8.380 nan 0.000 0.547 43 G N -0.960 107.846 108.800 0.011 0.000 2.162 43 G HA2 -0.376 3.584 3.960 0.000 0.000 0.260 43 G HA3 -0.376 3.584 3.960 0.000 0.000 0.260 43 G C 0.001 174.902 174.900 0.002 0.000 0.976 43 G CA 0.992 46.110 45.100 0.029 0.000 0.655 43 G HN 0.693 nan 8.290 nan 0.000 0.533 44 K N 0.619 121.010 120.400 -0.016 0.000 2.244 44 K HA 0.475 4.795 4.320 0.000 0.000 0.260 44 K C 0.558 177.146 176.600 -0.019 0.000 0.951 44 K CA -1.002 55.276 56.287 -0.015 0.000 0.826 44 K CB 0.638 33.131 32.500 -0.013 0.000 1.108 44 K HN -0.050 nan 8.250 nan 0.000 0.433 45 K N 4.940 125.329 120.400 -0.018 0.000 2.441 45 K HA -0.068 4.252 4.320 0.000 0.000 0.273 45 K C -0.370 176.222 176.600 -0.013 0.000 1.090 45 K CA 0.504 56.779 56.287 -0.020 0.000 1.158 45 K CB -0.077 32.410 32.500 -0.021 0.000 0.847 45 K HN 0.606 nan 8.250 nan 0.000 0.483 46 I N 8.918 129.481 120.570 -0.012 0.000 2.436 46 I HA -0.006 4.165 4.170 0.000 0.000 0.289 46 I C -0.910 175.198 176.117 -0.015 0.000 1.083 46 I CA -1.533 59.766 61.300 -0.001 0.000 1.372 46 I CB 0.886 38.891 38.000 0.009 0.000 1.408 46 I HN 0.504 nan 8.210 nan 0.000 0.516 47 P HA -0.121 nan 4.420 nan 0.000 0.218 47 P C 0.143 177.427 177.300 -0.026 0.000 1.149 47 P CA 1.296 64.387 63.100 -0.015 0.000 0.817 47 P CB 0.232 31.928 31.700 -0.007 0.000 0.785 48 K N 0.051 120.433 120.400 -0.030 0.000 2.530 48 K HA 0.425 4.745 4.320 0.000 0.000 0.230 48 K C -1.396 175.157 176.600 -0.078 0.000 1.002 48 K CA -0.385 55.876 56.287 -0.045 0.000 1.014 48 K CB 1.596 34.077 32.500 -0.031 0.000 1.286 48 K HN -0.241 nan 8.250 nan 0.000 0.480 49 V N 3.511 123.366 119.914 -0.097 0.000 2.409 49 V HA 0.218 4.338 4.120 0.000 0.000 0.291 49 V C -0.166 175.818 176.094 -0.183 0.000 1.020 49 V CA -0.924 61.288 62.300 -0.146 0.000 0.848 49 V CB 1.578 33.332 31.823 -0.114 0.000 0.990 49 V HN 0.576 nan 8.190 nan 0.000 0.430 50 E N 4.167 124.171 120.200 -0.328 0.000 2.338 50 E HA 0.387 4.738 4.350 0.000 0.000 0.272 50 E C -0.606 175.856 176.600 -0.230 0.000 1.029 50 E CA -0.341 55.847 56.400 -0.352 0.000 0.872 50 E CB 1.610 30.861 29.700 -0.748 0.000 1.015 50 E HN 0.474 nan 8.360 nan 0.000 0.417 51 M N 1.882 121.425 119.600 -0.095 0.000 2.204 51 M HA 0.130 4.610 4.480 0.000 0.000 0.293 51 M C -0.422 175.897 176.300 0.033 0.000 0.994 51 M CA -0.379 54.911 55.300 -0.017 0.000 0.925 51 M CB 1.641 34.229 32.600 -0.021 0.000 1.577 51 M HN 0.457 nan 8.290 nan 0.000 0.439 52 S N 2.218 117.969 115.700 0.084 0.000 2.608 52 S HA 0.457 4.927 4.470 0.000 0.000 0.261 52 S C -0.240 174.399 174.600 0.066 0.000 1.314 52 S CA -0.665 57.590 58.200 0.093 0.000 0.992 52 S CB 0.487 63.770 63.200 0.138 0.000 0.935 52 S HN 0.669 nan 8.310 nan 0.000 0.564 53 D N 0.898 121.328 120.400 0.049 0.000 2.348 53 D HA 0.287 4.927 4.640 0.000 0.000 0.249 53 D C 0.304 176.614 176.300 0.017 0.000 1.110 53 D CA -0.352 53.668 54.000 0.033 0.000 0.967 53 D CB 0.720 41.536 40.800 0.027 0.000 1.139 53 D HN 0.787 nan 8.370 nan 0.000 0.466 54 M N -0.339 119.282 119.600 0.035 0.000 2.217 54 M HA 0.342 4.822 4.480 0.000 0.000 0.352 54 M C -0.667 175.648 176.300 0.024 0.000 1.376 54 M CA 0.548 55.882 55.300 0.057 0.000 1.107 54 M CB 0.453 33.109 32.600 0.092 0.000 1.723 54 M HN -0.069 nan 8.290 nan 0.000 0.461 55 S N 3.591 119.213 115.700 -0.129 0.000 2.595 55 S HA 0.897 5.367 4.470 0.000 0.000 0.281 55 S C -1.028 173.385 174.600 -0.312 0.000 1.117 55 S CA -0.872 57.139 58.200 -0.315 0.000 0.873 55 S CB 1.538 64.368 63.200 -0.616 0.000 1.108 55 S HN 0.744 nan 8.310 nan 0.000 0.477 56 F N -0.816 118.972 119.950 -0.271 0.000 2.588 56 F HA 0.894 5.421 4.527 0.000 0.000 0.314 56 F C -0.288 175.523 175.800 0.019 0.000 1.069 56 F CA -0.838 56.995 58.000 -0.280 0.000 0.931 56 F CB 0.783 39.351 39.000 -0.721 0.000 1.260 56 F HN 0.435 nan 8.300 nan 0.000 0.465 57 S N 0.643 116.514 115.700 0.285 0.000 2.730 57 S HA 0.269 4.739 4.470 0.000 0.000 0.284 57 S C 0.848 175.451 174.600 0.006 0.000 1.153 57 S CA -0.598 57.666 58.200 0.108 0.000 0.995 57 S CB 1.390 64.614 63.200 0.039 0.000 1.058 57 S HN 0.826 nan 8.310 nan 0.000 0.552 58 K N 0.613 120.931 120.400 -0.137 0.000 2.442 58 K HA -0.122 4.199 4.320 0.000 0.000 0.198 58 K C 0.450 176.778 176.600 -0.455 0.000 1.044 58 K CA 1.619 57.724 56.287 -0.304 0.000 0.948 58 K CB -0.395 31.963 32.500 -0.237 0.000 0.762 58 K HN 0.580 nan 8.250 nan 0.000 0.472 59 D N -0.952 119.290 120.400 -0.264 0.000 2.340 59 D HA -0.120 4.520 4.640 0.000 0.000 0.220 59 D C -0.087 176.175 176.300 -0.063 0.000 1.039 59 D CA -0.069 53.810 54.000 -0.201 0.000 0.866 59 D CB -0.418 40.346 40.800 -0.061 0.000 0.913 59 D HN 0.577 nan 8.370 nan 0.000 0.523 60 W N -0.031 121.243 121.300 -0.044 0.000 1.273 60 W HA -0.267 4.393 4.660 0.000 0.000 0.240 60 W C 0.321 176.601 176.519 -0.400 0.000 0.987 60 W CA 0.386 57.585 57.345 -0.244 0.000 0.393 60 W CB -2.264 27.034 29.460 -0.270 0.000 1.994 60 W HN 0.174 nan 8.180 nan 0.000 1.170 61 S N 0.750 116.432 115.700 -0.031 0.000 2.601 61 S HA 0.692 5.162 4.470 0.000 0.000 0.271 61 S C -0.298 174.174 174.600 -0.214 0.000 1.305 61 S CA -0.585 57.566 58.200 -0.082 0.000 1.022 61 S CB 1.111 64.316 63.200 0.008 0.000 0.940 61 S HN 0.069 nan 8.310 nan 0.000 0.525 62 F N 1.158 120.957 119.950 -0.250 0.000 2.408 62 F HA 0.671 5.198 4.527 0.000 0.000 0.325 62 F C 0.075 175.487 175.800 -0.647 0.000 1.082 62 F CA -0.604 57.116 58.000 -0.466 0.000 1.032 62 F CB 1.151 39.722 39.000 -0.714 0.000 1.259 62 F HN 0.808 nan 8.300 nan 0.000 0.503 63 Y N -0.771 119.401 120.300 -0.213 0.000 2.592 63 Y HA 0.782 5.332 4.550 0.000 0.000 0.334 63 Y C -1.947 174.077 175.900 0.207 0.000 1.136 63 Y CA -1.673 56.409 58.100 -0.030 0.000 1.042 63 Y CB 1.182 39.620 38.460 -0.036 0.000 1.325 63 Y HN 0.440 nan 8.280 nan 0.000 0.457 64 I N 3.249 124.078 120.570 0.432 0.000 2.775 64 I HA 0.332 4.503 4.170 0.000 0.000 0.295 64 I C -1.815 174.548 176.117 0.411 0.000 1.287 64 I CA -0.832 60.676 61.300 0.347 0.000 1.029 64 I CB 2.544 40.713 38.000 0.281 0.000 1.282 64 I HN 0.722 nan 8.210 nan 0.000 0.426 65 L N 5.768 127.217 121.223 0.377 0.000 2.298 65 L HA 0.799 5.139 4.340 0.000 0.000 0.284 65 L C -0.276 176.719 176.870 0.209 0.000 1.013 65 L CA 0.024 55.075 54.840 0.352 0.000 0.824 65 L CB 1.304 43.548 42.059 0.308 0.000 1.221 65 L HN 0.672 nan 8.230 nan 0.000 0.418 66 A N 4.947 127.849 122.820 0.138 0.000 2.312 66 A HA 0.810 5.130 4.320 0.000 0.000 0.328 66 A C -0.957 176.649 177.584 0.037 0.000 1.158 66 A CA -0.332 51.729 52.037 0.040 0.000 0.821 66 A CB 0.517 19.506 19.000 -0.019 0.000 1.170 66 A HN 0.957 nan 8.150 nan 0.000 0.490 67 H N -0.595 118.415 119.070 -0.100 0.000 3.042 67 H HA 0.771 5.327 4.556 0.000 0.000 0.346 67 H C -1.842 173.405 175.328 -0.136 0.000 1.294 67 H CA -0.192 55.761 56.048 -0.159 0.000 1.141 67 H CB 1.498 31.170 29.762 -0.150 0.000 1.872 67 H HN 0.678 nan 8.280 nan 0.000 0.541 68 T N 0.798 115.297 114.554 -0.091 0.000 2.956 68 T HA 0.223 4.573 4.350 0.000 0.000 0.312 68 T C -1.132 173.577 174.700 0.014 0.000 1.151 68 T CA -0.643 61.400 62.100 -0.096 0.000 1.024 68 T CB 1.718 70.504 68.868 -0.136 0.000 1.140 68 T HN 0.662 nan 8.240 nan 0.000 0.473 69 E N 2.526 122.775 120.200 0.082 0.000 2.373 69 E HA 0.521 4.871 4.350 0.000 0.000 0.267 69 E C -0.646 176.091 176.600 0.230 0.000 1.032 69 E CA -0.178 56.311 56.400 0.149 0.000 0.889 69 E CB 0.629 30.391 29.700 0.103 0.000 0.984 69 E HN 0.468 nan 8.360 nan 0.000 0.425 70 F N -1.552 118.354 119.950 -0.075 0.000 2.741 70 F HA 0.428 4.955 4.527 0.000 0.000 0.311 70 F C -1.416 174.357 175.800 -0.046 0.000 1.149 70 F CA -1.160 56.799 58.000 -0.068 0.000 0.930 70 F CB 1.217 40.108 39.000 -0.182 0.000 1.312 70 F HN 0.094 nan 8.300 nan 0.000 0.450 71 T N 3.917 118.300 114.554 -0.284 0.000 2.892 71 T HA 0.503 4.853 4.350 0.000 0.000 0.311 71 T C -2.887 171.641 174.700 -0.288 0.000 1.033 71 T CA -1.122 60.749 62.100 -0.381 0.000 0.991 71 T CB 1.383 70.176 68.868 -0.125 0.000 0.981 71 T HN 0.481 nan 8.240 nan 0.000 0.457 72 P HA 0.297 nan 4.420 nan 0.000 0.271 72 P C -0.234 177.125 177.300 0.099 0.000 1.218 72 P CA -0.254 62.847 63.100 0.001 0.000 0.780 72 P CB 0.591 32.341 31.700 0.083 0.000 0.901 73 T N -1.867 112.812 114.554 0.209 0.000 2.930 73 T HA 0.313 4.663 4.350 0.000 0.000 0.290 73 T C 1.101 175.893 174.700 0.153 0.000 1.052 73 T CA -0.636 61.548 62.100 0.141 0.000 1.017 73 T CB 1.248 70.187 68.868 0.118 0.000 1.137 73 T HN 0.147 nan 8.240 nan 0.000 0.511 74 E N 0.449 120.707 120.200 0.096 0.000 2.149 74 E HA -0.205 4.145 4.350 0.000 0.000 0.215 74 E C 1.910 178.561 176.600 0.085 0.000 1.055 74 E CA 2.464 58.909 56.400 0.075 0.000 0.870 74 E CB -0.510 29.219 29.700 0.048 0.000 0.764 74 E HN 0.785 nan 8.360 nan 0.000 0.463 75 T N -0.370 114.237 114.554 0.089 0.000 3.015 75 T HA 0.002 4.352 4.350 0.000 0.000 0.250 75 T C -0.249 174.500 174.700 0.082 0.000 1.057 75 T CA -0.259 61.883 62.100 0.069 0.000 1.066 75 T CB 0.056 68.952 68.868 0.046 0.000 0.959 75 T HN -0.017 nan 8.240 nan 0.000 0.488 76 D N 3.158 123.633 120.400 0.126 0.000 2.425 76 D HA 0.207 4.847 4.640 0.000 0.000 0.247 76 D C 0.407 176.790 176.300 0.137 0.000 1.147 76 D CA 0.494 54.540 54.000 0.077 0.000 0.879 76 D CB 1.425 42.301 40.800 0.126 0.000 1.179 76 D HN 0.442 nan 8.370 nan 0.000 0.456 77 T N -0.459 114.093 114.554 -0.003 0.000 2.932 77 T HA 0.665 5.015 4.350 0.000 0.000 0.289 77 T C -0.690 173.979 174.700 -0.051 0.000 1.039 77 T CA -0.773 61.424 62.100 0.161 0.000 1.024 77 T CB 1.101 70.080 68.868 0.185 0.000 1.090 77 T HN 0.218 nan 8.240 nan 0.000 0.496 78 Y N -0.453 120.047 120.300 0.333 0.000 2.553 78 Y HA 0.751 5.301 4.550 0.000 0.000 0.347 78 Y C 0.139 176.109 175.900 0.116 0.000 1.019 78 Y CA -1.008 57.194 58.100 0.171 0.000 1.032 78 Y CB 2.395 40.888 38.460 0.056 0.000 1.284 78 Y HN 1.194 nan 8.280 nan 0.000 0.466 79 A N 0.424 123.280 122.820 0.060 0.000 2.569 79 A HA 0.754 5.074 4.320 0.000 0.000 0.290 79 A C -1.797 175.702 177.584 -0.141 0.000 1.136 79 A CA -0.754 51.169 52.037 -0.190 0.000 0.710 79 A CB 1.360 19.968 19.000 -0.653 0.000 1.303 79 A HN 0.837 nan 8.150 nan 0.000 0.413 80 c N 0.695 119.198 118.600 -0.162 0.000 2.369 80 c HA 0.787 5.357 4.570 0.000 0.000 0.322 80 c C -0.049 173.963 174.090 -0.131 0.000 1.258 80 c CA -0.485 55.772 56.329 -0.119 0.000 1.487 80 c CB 0.251 42.715 42.510 -0.076 0.000 2.165 80 c HN 0.836 nan 8.230 nan 0.000 0.483 81 R N 4.754 125.185 120.500 -0.114 0.000 2.343 81 R HA 0.718 5.058 4.340 0.000 0.000 0.320 81 R C -1.621 174.624 176.300 -0.090 0.000 0.956 81 R CA -0.300 55.740 56.100 -0.100 0.000 0.836 81 R CB 1.254 31.500 30.300 -0.090 0.000 1.151 81 R HN 0.642 nan 8.270 nan 0.000 0.450 82 V N 5.260 125.123 119.914 -0.085 0.000 2.378 82 V HA 0.325 4.445 4.120 0.000 0.000 0.288 82 V C -0.461 175.586 176.094 -0.079 0.000 1.016 82 V CA -0.838 61.400 62.300 -0.102 0.000 0.840 82 V CB 1.664 33.416 31.823 -0.118 0.000 0.994 82 V HN 0.706 nan 8.190 nan 0.000 0.431 83 K N 4.575 124.920 120.400 -0.091 0.000 2.234 83 K HA 0.551 4.871 4.320 0.000 0.000 0.277 83 K C -0.636 175.925 176.600 -0.065 0.000 1.038 83 K CA -0.470 55.776 56.287 -0.069 0.000 0.888 83 K CB 0.868 33.321 32.500 -0.078 0.000 1.091 83 K HN 0.746 nan 8.250 nan 0.000 0.467 84 H N 1.618 120.609 119.070 -0.132 0.000 3.012 84 H HA 0.129 4.685 4.556 0.000 0.000 0.367 84 H C -0.385 174.912 175.328 -0.051 0.000 1.211 84 H CA -0.492 55.478 56.048 -0.131 0.000 1.139 84 H CB 2.081 31.737 29.762 -0.176 0.000 1.838 84 H HN 0.608 nan 8.280 nan 0.000 0.550 85 D N 1.159 121.267 120.400 -0.488 0.000 2.269 85 D HA -0.122 4.518 4.640 0.000 0.000 0.208 85 D C 1.783 178.080 176.300 -0.005 0.000 0.963 85 D CA 1.277 55.156 54.000 -0.203 0.000 0.864 85 D CB 0.152 40.808 40.800 -0.240 0.000 0.936 85 D HN 0.542 nan 8.370 nan 0.000 0.505 86 S N -0.220 115.598 115.700 0.196 0.000 2.500 86 S HA -0.099 4.372 4.470 0.000 0.000 0.239 86 S C 0.980 175.657 174.600 0.128 0.000 0.989 86 S CA 0.397 58.732 58.200 0.225 0.000 0.951 86 S CB -0.297 63.100 63.200 0.328 0.000 0.759 86 S HN 0.177 nan 8.310 nan 0.000 0.523 87 M N 0.155 119.814 119.600 0.099 0.000 2.263 87 M HA 0.653 5.133 4.480 0.000 0.000 0.295 87 M C 0.854 177.173 176.300 0.032 0.000 1.028 87 M CA -0.401 54.933 55.300 0.058 0.000 0.921 87 M CB 2.050 34.681 32.600 0.052 0.000 1.601 87 M HN -0.013 nan 8.290 nan 0.000 0.440 88 A N 1.521 124.355 122.820 0.025 0.000 1.940 88 A HA -0.030 4.290 4.320 0.000 0.000 0.219 88 A C 0.808 178.398 177.584 0.009 0.000 1.176 88 A CA 1.541 53.587 52.037 0.014 0.000 0.631 88 A CB -0.076 18.932 19.000 0.014 0.000 0.814 88 A HN 0.799 nan 8.150 nan 0.000 0.446 89 E N -0.928 119.279 120.200 0.013 0.000 2.281 89 E HA 0.467 4.817 4.350 0.000 0.000 0.262 89 E C -2.848 173.755 176.600 0.005 0.000 0.933 89 E CA -2.502 53.902 56.400 0.008 0.000 0.809 89 E CB 0.527 30.234 29.700 0.012 0.000 1.242 89 E HN 0.026 nan 8.360 nan 0.000 0.418 90 P HA 0.096 nan 4.420 nan 0.000 0.268 90 P C -0.562 176.734 177.300 -0.007 0.000 1.205 90 P CA 0.040 63.132 63.100 -0.013 0.000 0.771 90 P CB 0.477 32.164 31.700 -0.022 0.000 0.858 91 K N 1.682 122.074 120.400 -0.014 0.000 2.213 91 K HA 0.420 4.741 4.320 0.000 0.000 0.270 91 K C -0.848 175.734 176.600 -0.030 0.000 1.002 91 K CA -0.323 55.960 56.287 -0.007 0.000 0.868 91 K CB 0.534 33.032 32.500 -0.004 0.000 1.093 91 K HN 0.324 nan 8.250 nan 0.000 0.454 92 T N 3.381 117.920 114.554 -0.025 0.000 2.770 92 T HA 0.272 4.622 4.350 0.000 0.000 0.283 92 T C -1.186 173.457 174.700 -0.095 0.000 0.988 92 T CA -0.744 61.289 62.100 -0.111 0.000 0.957 92 T CB 1.254 70.032 68.868 -0.149 0.000 0.930 92 T HN 0.456 nan 8.240 nan 0.000 0.443 93 V N 4.482 124.316 119.914 -0.134 0.000 2.448 93 V HA 0.617 4.737 4.120 0.000 0.000 0.295 93 V C -1.469 174.565 176.094 -0.100 0.000 1.025 93 V CA -0.823 61.463 62.300 -0.022 0.000 0.859 93 V CB 0.625 32.483 31.823 0.058 0.000 0.988 93 V HN 0.800 nan 8.190 nan 0.000 0.431 94 Y N 4.806 125.176 120.300 0.117 0.000 2.319 94 Y HA 0.334 4.885 4.550 0.000 0.000 0.328 94 Y C 0.138 176.180 175.900 0.238 0.000 1.133 94 Y CA 0.146 58.343 58.100 0.161 0.000 1.265 94 Y CB 0.936 39.463 38.460 0.112 0.000 1.218 94 Y HN 0.883 nan 8.280 nan 0.000 0.508 95 W N 5.706 127.122 121.300 0.194 0.000 2.489 95 W HA 0.053 4.713 4.660 0.000 0.000 0.327 95 W C -0.433 176.195 176.519 0.182 0.000 1.436 95 W CA -0.674 56.766 57.345 0.157 0.000 1.315 95 W CB -0.021 29.518 29.460 0.133 0.000 1.373 95 W HN 0.414 nan 8.180 nan 0.000 0.557 96 D N 5.935 126.333 120.400 -0.003 0.000 2.317 96 D HA 0.108 4.748 4.640 0.000 0.000 0.234 96 D C 1.433 177.427 176.300 -0.509 0.000 1.112 96 D CA -0.408 53.456 54.000 -0.226 0.000 0.840 96 D CB 0.921 41.705 40.800 -0.028 0.000 1.078 96 D HN 0.647 nan 8.370 nan 0.000 0.486 97 R N 2.366 122.384 120.500 -0.804 0.000 2.280 97 R HA 0.001 4.342 4.340 0.000 0.000 0.207 97 R C 0.163 176.377 176.300 -0.143 0.000 1.043 97 R CA 0.587 56.252 56.100 -0.724 0.000 1.006 97 R CB 0.190 29.957 30.300 -0.889 0.000 0.885 97 R HN 0.196 nan 8.270 nan 0.000 0.467 98 D N 0.319 120.655 120.400 -0.106 0.000 2.183 98 D HA 0.045 4.686 4.640 0.000 0.000 0.205 98 D C 0.447 176.775 176.300 0.046 0.000 0.962 98 D CA 0.733 54.727 54.000 -0.009 0.000 0.849 98 D CB 0.251 41.038 40.800 -0.021 0.000 0.978 98 D HN 0.007 nan 8.370 nan 0.000 0.488 99 M N 0.000 119.631 119.600 0.052 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.359 55.300 0.099 0.000 0.988 99 M CB 0.000 32.663 32.600 0.104 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411