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 1fzk_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 0.000 176.178 176.117 0.102 0.000 1.063 1 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 1 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 2 Q N 5.130 125.000 119.800 0.116 0.000 2.381 2 Q HA 0.500 4.840 4.340 0.000 0.000 0.263 2 Q C -1.508 174.602 176.000 0.183 0.000 1.030 2 Q CA -0.692 55.220 55.803 0.181 0.000 0.772 2 Q CB 1.479 30.295 28.738 0.130 0.000 1.232 2 Q HN 0.456 nan 8.270 nan 0.000 0.476 3 K N 2.527 123.079 120.400 0.254 0.000 2.323 3 K HA 0.382 4.702 4.320 0.000 0.000 0.259 3 K C -0.910 175.796 176.600 0.177 0.000 0.947 3 K CA -0.667 55.734 56.287 0.190 0.000 0.819 3 K CB 1.985 34.595 32.500 0.184 0.000 1.109 3 K HN 0.471 nan 8.250 nan 0.000 0.429 4 T N 5.023 119.642 114.554 0.108 0.000 2.851 4 T HA 0.161 4.511 4.350 0.000 0.000 0.298 4 T C -2.095 172.594 174.700 -0.019 0.000 0.977 4 T CA -1.170 60.960 62.100 0.049 0.000 1.126 4 T CB 0.469 69.368 68.868 0.052 0.000 0.916 4 T HN 0.383 nan 8.240 nan 0.000 0.529 5 P HA 0.117 nan 4.420 nan 0.000 0.271 5 P C -0.718 176.529 177.300 -0.089 0.000 1.216 5 P CA -0.530 62.493 63.100 -0.128 0.000 0.776 5 P CB 0.706 32.184 31.700 -0.369 0.000 0.881 6 Q N 2.246 121.998 119.800 -0.080 0.000 2.257 6 Q HA 0.478 4.818 4.340 0.000 0.000 0.255 6 Q C -0.070 175.895 176.000 -0.058 0.000 0.920 6 Q CA -0.414 55.355 55.803 -0.056 0.000 0.927 6 Q CB 1.417 30.122 28.738 -0.056 0.000 1.229 6 Q HN 0.487 nan 8.270 nan 0.000 0.433 7 I N 2.461 123.020 120.570 -0.018 0.000 2.382 7 I HA 0.265 4.435 4.170 0.000 0.000 0.286 7 I C -0.241 175.924 176.117 0.081 0.000 1.002 7 I CA -0.459 60.844 61.300 0.005 0.000 1.135 7 I CB 1.436 39.422 38.000 -0.023 0.000 1.288 7 I HN 0.282 nan 8.210 nan 0.000 0.448 8 Q N 5.395 125.292 119.800 0.161 0.000 2.331 8 Q HA 0.626 4.966 4.340 0.000 0.000 0.267 8 Q C -1.240 174.952 176.000 0.321 0.000 1.006 8 Q CA -0.742 55.228 55.803 0.277 0.000 0.818 8 Q CB 3.338 32.294 28.738 0.363 0.000 1.276 8 Q HN 0.411 nan 8.270 nan 0.000 0.450 9 V N 3.925 124.017 119.914 0.297 0.000 2.448 9 V HA 0.624 4.744 4.120 0.000 0.000 0.295 9 V C -1.090 175.215 176.094 0.351 0.000 1.025 9 V CA -0.730 61.668 62.300 0.163 0.000 0.859 9 V CB 0.378 32.290 31.823 0.149 0.000 0.988 9 V HN 0.728 nan 8.190 nan 0.000 0.431 10 Y N 1.598 121.947 120.300 0.082 0.000 2.604 10 Y HA 0.759 5.309 4.550 0.000 0.000 0.331 10 Y C -0.272 175.599 175.900 -0.049 0.000 1.158 10 Y CA -1.219 56.962 58.100 0.135 0.000 1.056 10 Y CB 0.998 39.528 38.460 0.117 0.000 1.330 10 Y HN 0.561 nan 8.280 nan 0.000 0.457 11 S N 0.896 116.713 115.700 0.194 0.000 2.654 11 S HA 0.495 4.965 4.470 0.000 0.000 0.283 11 S C 0.758 175.441 174.600 0.138 0.000 1.180 11 S CA -0.516 57.716 58.200 0.054 0.000 1.021 11 S CB 2.176 65.496 63.200 0.201 0.000 1.018 11 S HN 0.976 nan 8.310 nan 0.000 0.532 12 R N 0.821 121.334 120.500 0.022 0.000 2.075 12 R HA 0.041 4.381 4.340 0.000 0.000 0.232 12 R C 0.293 176.458 176.300 -0.226 0.000 1.126 12 R CA 1.481 57.502 56.100 -0.131 0.000 0.963 12 R CB -0.450 29.683 30.300 -0.279 0.000 0.858 12 R HN 0.822 nan 8.270 nan 0.000 0.435 13 H N -0.567 118.558 119.070 0.092 0.000 2.670 13 H HA 0.388 4.944 4.556 0.000 0.000 0.361 13 H C -2.275 173.124 175.328 0.119 0.000 1.169 13 H CA -2.726 53.368 56.048 0.077 0.000 1.198 13 H CB 1.236 31.020 29.762 0.037 0.000 1.700 13 H HN 0.004 nan 8.280 nan 0.000 0.542 14 P HA 0.008 nan 4.420 nan 0.000 0.265 14 P C -2.308 175.114 177.300 0.204 0.000 1.193 14 P CA -0.779 62.439 63.100 0.196 0.000 0.765 14 P CB -0.066 31.713 31.700 0.132 0.000 0.823 15 P HA 0.111 nan 4.420 nan 0.000 0.271 15 P C -0.749 176.628 177.300 0.128 0.000 1.220 15 P CA 0.362 63.611 63.100 0.249 0.000 0.768 15 P CB 0.918 32.895 31.700 0.462 0.000 0.848 16 E N 2.136 122.376 120.200 0.066 0.000 2.281 16 E HA 0.196 4.546 4.350 0.000 0.000 0.266 16 E C -0.573 176.029 176.600 0.004 0.000 0.893 16 E CA -0.851 55.566 56.400 0.028 0.000 0.798 16 E CB 1.080 30.781 29.700 0.002 0.000 1.245 16 E HN 0.384 nan 8.360 nan 0.000 0.410 17 N N 1.314 120.029 118.700 0.024 0.000 2.359 17 N HA 0.011 4.751 4.740 0.000 0.000 0.261 17 N C 1.060 176.565 175.510 -0.009 0.000 1.267 17 N CA 1.515 54.576 53.050 0.019 0.000 0.864 17 N CB 1.000 39.510 38.487 0.038 0.000 1.063 17 N HN 0.954 nan 8.380 nan 0.000 0.474 18 G N 1.089 109.874 108.800 -0.026 0.000 2.195 18 G HA2 -0.285 3.675 3.960 0.000 0.000 0.246 18 G HA3 -0.285 3.675 3.960 0.000 0.000 0.246 18 G C 0.190 175.055 174.900 -0.058 0.000 0.984 18 G CA 0.306 45.387 45.100 -0.032 0.000 0.633 18 G HN 0.638 nan 8.290 nan 0.000 0.525 19 K N 1.265 121.614 120.400 -0.086 0.000 2.206 19 K HA 0.584 4.904 4.320 0.000 0.000 0.264 19 K C -2.545 173.960 176.600 -0.159 0.000 0.967 19 K CA -2.295 53.930 56.287 -0.104 0.000 0.844 19 K CB 1.762 34.205 32.500 -0.095 0.000 1.099 19 K HN -0.036 nan 8.250 nan 0.000 0.441 20 P HA 0.027 nan 4.420 nan 0.000 0.265 20 P C -0.962 176.255 177.300 -0.139 0.000 1.187 20 P CA 0.015 63.033 63.100 -0.137 0.000 0.766 20 P CB 0.553 32.212 31.700 -0.068 0.000 0.820 21 N N 1.544 120.148 118.700 -0.160 0.000 3.344 21 N HA 0.503 5.243 4.740 0.000 0.000 0.296 21 N C -1.715 173.884 175.510 0.148 0.000 1.571 21 N CA -0.474 52.565 53.050 -0.019 0.000 0.844 21 N CB 1.169 39.504 38.487 -0.254 0.000 1.718 21 N HN 0.116 nan 8.380 nan 0.000 0.589 22 I N 1.584 122.299 120.570 0.242 0.000 2.533 22 I HA 0.363 4.533 4.170 0.000 0.000 0.290 22 I C -1.004 175.105 176.117 -0.012 0.000 1.056 22 I CA -0.786 60.605 61.300 0.151 0.000 1.057 22 I CB 2.370 40.377 38.000 0.011 0.000 1.240 22 I HN 0.317 nan 8.210 nan 0.000 0.423 23 L N 7.332 128.335 121.223 -0.367 0.000 2.317 23 L HA 0.563 4.903 4.340 0.000 0.000 0.281 23 L C -0.749 175.812 176.870 -0.516 0.000 1.024 23 L CA -0.000 54.367 54.840 -0.788 0.000 0.810 23 L CB 1.121 42.270 42.059 -1.517 0.000 1.240 23 L HN 0.503 nan 8.230 nan 0.000 0.427 24 N N 3.243 121.578 118.700 -0.609 0.000 2.272 24 N HA 0.437 5.177 4.740 0.000 0.000 0.305 24 N C -1.645 173.518 175.510 -0.578 0.000 1.103 24 N CA -0.392 52.294 53.050 -0.606 0.000 0.791 24 N CB 2.162 40.058 38.487 -0.984 0.000 1.356 24 N HN 0.582 nan 8.380 nan 0.000 0.486 25 c N 3.179 121.604 118.600 -0.292 0.000 2.407 25 c HA 0.395 4.965 4.570 0.000 0.000 0.328 25 c C -1.180 172.955 174.090 0.074 0.000 1.137 25 c CA -0.650 55.606 56.329 -0.121 0.000 1.390 25 c CB -1.211 41.242 42.510 -0.095 0.000 1.989 25 c HN 0.673 nan 8.230 nan 0.000 0.432 26 Y N 5.461 125.777 120.300 0.026 0.000 2.353 26 Y HA 0.639 5.189 4.550 0.000 0.000 0.340 26 Y C -0.367 175.594 175.900 0.101 0.000 0.972 26 Y CA -0.555 57.625 58.100 0.134 0.000 1.157 26 Y CB 1.370 40.009 38.460 0.299 0.000 1.157 26 Y HN 0.523 nan 8.280 nan 0.000 0.495 27 V N 6.597 126.494 119.914 -0.029 0.000 2.370 27 V HA 0.548 4.668 4.120 0.000 0.000 0.283 27 V C 0.013 176.003 176.094 -0.173 0.000 1.023 27 V CA -0.337 61.894 62.300 -0.116 0.000 0.857 27 V CB 1.177 32.911 31.823 -0.149 0.000 0.985 27 V HN 0.884 nan 8.190 nan 0.000 0.443 28 T N 0.947 115.343 114.554 -0.264 0.000 2.864 28 T HA 0.549 4.900 4.350 0.000 0.000 0.289 28 T C -0.187 174.288 174.700 -0.374 0.000 1.082 28 T CA -0.641 61.093 62.100 -0.609 0.000 1.009 28 T CB 1.747 69.961 68.868 -1.089 0.000 1.234 28 T HN 0.577 nan 8.240 nan 0.000 0.526 29 Q N -0.052 119.320 119.800 -0.714 0.000 2.457 29 Q HA -0.167 4.173 4.340 0.000 0.000 0.283 29 Q C -0.758 175.242 176.000 -0.000 0.000 1.234 29 Q CA 0.704 56.354 55.803 -0.254 0.000 0.877 29 Q CB -2.183 26.465 28.738 -0.150 0.000 1.250 29 Q HN 0.686 nan 8.270 nan 0.000 0.481 30 F N -2.357 117.550 119.950 -0.071 0.000 2.523 30 F HA 0.897 5.425 4.527 0.001 0.000 0.329 30 F C -0.032 175.913 175.800 0.242 0.000 1.061 30 F CA -1.125 56.848 58.000 -0.045 0.000 0.967 30 F CB 1.525 40.307 39.000 -0.364 0.000 1.218 30 F HN 0.023 nan 8.300 nan 0.000 0.480 31 H N 0.951 120.245 119.070 0.372 0.000 3.140 31 H HA 0.276 4.832 4.556 -0.000 0.000 0.336 31 H C -3.109 172.480 175.328 0.435 0.000 1.142 31 H CA -1.297 54.985 56.048 0.391 0.000 1.308 31 H CB 2.958 32.886 29.762 0.277 0.000 1.970 31 H HN 0.520 nan 8.280 nan 0.000 0.521 32 P HA 0.093 nan 4.420 nan 0.000 0.273 32 P C -2.155 175.167 177.300 0.036 0.000 1.250 32 P CA -0.949 62.234 63.100 0.137 0.000 0.793 32 P CB 0.873 32.641 31.700 0.112 0.000 1.011 33 P HA -0.134 nan 4.420 nan 0.000 0.221 33 P C 0.625 177.890 177.300 -0.060 0.000 1.150 33 P CA 1.253 63.990 63.100 -0.604 0.000 0.800 33 P CB -0.405 30.619 31.700 -1.127 0.000 0.787 34 H N 0.590 119.609 119.070 -0.085 0.000 3.070 34 H HA 0.344 4.900 4.556 -0.000 0.000 0.313 34 H C -0.101 175.235 175.328 0.013 0.000 0.997 34 H CA 0.685 56.703 56.048 -0.049 0.000 1.438 34 H CB -0.467 29.248 29.762 -0.079 0.000 1.455 34 H HN 0.010 nan 8.280 nan 0.000 0.575 35 I N 3.616 123.868 120.570 -0.529 0.000 2.882 35 I HA 0.221 4.391 4.170 0.000 0.000 0.298 35 I C -1.454 174.419 176.117 -0.408 0.000 1.462 35 I CA -0.583 60.473 61.300 -0.406 0.000 1.000 35 I CB 1.799 39.568 38.000 -0.386 0.000 1.340 35 I HN 0.675 nan 8.210 nan 0.000 0.462 36 E N 6.541 126.561 120.200 -0.301 0.000 2.199 36 E HA 0.608 4.958 4.350 0.000 0.000 0.265 36 E C -1.416 175.081 176.600 -0.171 0.000 0.882 36 E CA -0.584 55.691 56.400 -0.209 0.000 0.759 36 E CB 2.682 32.286 29.700 -0.160 0.000 1.148 36 E HN 0.344 nan 8.360 nan 0.000 0.412 37 I N 2.606 123.092 120.570 -0.139 0.000 2.466 37 I HA 0.267 4.437 4.170 0.000 0.000 0.289 37 I C -0.562 175.497 176.117 -0.096 0.000 1.026 37 I CA -0.568 60.659 61.300 -0.122 0.000 1.078 37 I CB 1.725 39.655 38.000 -0.116 0.000 1.249 37 I HN 0.327 nan 8.210 nan 0.000 0.429 38 Q N 6.422 126.166 119.800 -0.094 0.000 2.359 38 Q HA 0.642 4.982 4.340 0.000 0.000 0.274 38 Q C -1.280 174.666 176.000 -0.090 0.000 1.074 38 Q CA -0.857 54.896 55.803 -0.084 0.000 0.810 38 Q CB 3.563 32.257 28.738 -0.074 0.000 1.342 38 Q HN 0.552 nan 8.270 nan 0.000 0.427 39 M N 2.900 122.449 119.600 -0.084 0.000 2.336 39 M HA 0.536 5.016 4.480 0.000 0.000 0.342 39 M C -1.028 175.234 176.300 -0.063 0.000 1.128 39 M CA -0.507 54.742 55.300 -0.086 0.000 1.016 39 M CB 1.181 33.722 32.600 -0.099 0.000 1.665 39 M HN 0.370 nan 8.290 nan 0.000 0.445 40 L N 2.541 123.726 121.223 -0.063 0.000 2.362 40 L HA 0.616 4.956 4.340 0.000 0.000 0.271 40 L C -0.498 176.324 176.870 -0.079 0.000 1.002 40 L CA -0.775 54.026 54.840 -0.065 0.000 0.818 40 L CB 2.122 44.125 42.059 -0.093 0.000 1.298 40 L HN 0.610 nan 8.230 nan 0.000 0.420 41 K N 2.807 123.128 120.400 -0.132 0.000 2.394 41 K HA 0.308 4.628 4.320 0.000 0.000 0.260 41 K C -0.428 176.037 176.600 -0.226 0.000 0.967 41 K CA -0.485 55.591 56.287 -0.351 0.000 0.855 41 K CB 0.757 33.101 32.500 -0.261 0.000 1.101 41 K HN 0.652 nan 8.250 nan 0.000 0.433 42 N N 3.186 121.752 118.700 -0.224 0.000 2.727 42 N HA -0.216 4.524 4.740 0.000 0.000 0.249 42 N C 0.525 176.013 175.510 -0.037 0.000 1.048 42 N CA 1.545 54.542 53.050 -0.088 0.000 0.714 42 N CB -1.261 37.177 38.487 -0.081 0.000 0.959 42 N HN 1.114 nan 8.380 nan 0.000 0.544 43 G N -1.126 107.659 108.800 -0.024 0.000 2.184 43 G HA2 -0.371 3.589 3.960 0.000 0.000 0.264 43 G HA3 -0.371 3.589 3.960 0.000 0.000 0.264 43 G C 0.019 174.903 174.900 -0.026 0.000 0.975 43 G CA 0.967 46.062 45.100 -0.008 0.000 0.642 43 G HN 0.675 nan 8.290 nan 0.000 0.536 44 K N 0.592 120.967 120.400 -0.040 0.000 2.221 44 K HA 0.514 4.834 4.320 0.000 0.000 0.258 44 K C 0.469 177.047 176.600 -0.037 0.000 0.944 44 K CA -0.894 55.373 56.287 -0.033 0.000 0.823 44 K CB 0.901 33.385 32.500 -0.027 0.000 1.113 44 K HN 0.127 nan 8.250 nan 0.000 0.431 45 K N 4.452 124.833 120.400 -0.032 0.000 2.484 45 K HA 0.025 4.345 4.320 0.000 0.000 0.280 45 K C -0.496 176.090 176.600 -0.024 0.000 1.013 45 K CA 0.064 56.331 56.287 -0.033 0.000 1.029 45 K CB 0.323 32.804 32.500 -0.032 0.000 0.902 45 K HN 0.506 nan 8.250 nan 0.000 0.481 46 I N 7.810 128.366 120.570 -0.023 0.000 2.371 46 I HA 0.192 4.363 4.170 0.000 0.000 0.290 46 I C -1.592 174.513 176.117 -0.020 0.000 1.028 46 I CA -2.124 59.170 61.300 -0.009 0.000 1.345 46 I CB 1.112 39.114 38.000 0.002 0.000 1.407 46 I HN 0.644 nan 8.210 nan 0.000 0.501 47 P HA 0.184 nan 4.420 nan 0.000 0.279 47 P C -0.759 176.526 177.300 -0.025 0.000 1.252 47 P CA -0.466 62.623 63.100 -0.019 0.000 0.811 47 P CB 0.820 32.514 31.700 -0.010 0.000 1.035 48 K N -1.447 118.934 120.400 -0.032 0.000 3.129 48 K HA -0.090 4.230 4.320 0.000 0.000 0.273 48 K C -0.052 176.508 176.600 -0.068 0.000 1.123 48 K CA 0.071 56.334 56.287 -0.041 0.000 0.800 48 K CB -2.256 30.228 32.500 -0.027 0.000 1.238 48 K HN 0.230 nan 8.250 nan 0.000 0.492 49 V N 1.693 121.558 119.914 -0.081 0.000 2.655 49 V HA -0.019 4.101 4.120 0.000 0.000 0.300 49 V C 0.929 176.921 176.094 -0.171 0.000 1.044 49 V CA 0.296 62.520 62.300 -0.127 0.000 1.095 49 V CB 1.023 32.778 31.823 -0.113 0.000 0.952 49 V HN 0.159 nan 8.190 nan 0.000 0.485 50 E N 4.851 124.869 120.200 -0.305 0.000 2.197 50 E HA 0.408 4.758 4.350 0.000 0.000 0.281 50 E C -0.732 175.669 176.600 -0.331 0.000 0.995 50 E CA -0.626 55.557 56.400 -0.362 0.000 0.808 50 E CB 1.114 30.473 29.700 -0.570 0.000 1.093 50 E HN 0.419 nan 8.360 nan 0.000 0.394 51 M N 2.362 121.879 119.600 -0.138 0.000 2.238 51 M HA 0.362 4.842 4.480 0.000 0.000 0.350 51 M C -0.104 176.220 176.300 0.039 0.000 1.138 51 M CA -0.428 54.853 55.300 -0.030 0.000 1.040 51 M CB 0.793 33.394 32.600 0.001 0.000 1.639 51 M HN 0.653 nan 8.290 nan 0.000 0.451 52 S N 0.421 116.195 115.700 0.123 0.000 2.727 52 S HA 0.498 4.968 4.470 0.000 0.000 0.278 52 S C -0.786 173.921 174.600 0.178 0.000 1.186 52 S CA -0.875 57.417 58.200 0.153 0.000 0.836 52 S CB 1.568 64.895 63.200 0.213 0.000 1.186 52 S HN 0.775 nan 8.310 nan 0.000 0.499 53 D N 0.440 120.926 120.400 0.143 0.000 2.708 53 D HA -0.133 4.507 4.640 0.000 0.000 0.236 53 D C -0.312 176.112 176.300 0.206 0.000 1.146 53 D CA 0.792 54.882 54.000 0.149 0.000 0.662 53 D CB -0.703 40.184 40.800 0.144 0.000 1.059 53 D HN 0.586 nan 8.370 nan 0.000 0.428 54 M N 1.316 121.020 119.600 0.173 0.000 2.200 54 M HA 0.192 4.672 4.480 0.000 0.000 0.355 54 M C 0.319 176.691 176.300 0.120 0.000 1.283 54 M CA 0.559 55.982 55.300 0.206 0.000 1.124 54 M CB 0.977 33.701 32.600 0.208 0.000 1.625 54 M HN 0.230 nan 8.290 nan 0.000 0.463 55 S N 5.151 120.922 115.700 0.120 0.000 2.727 55 S HA 0.855 5.325 4.470 0.000 0.000 0.278 55 S C -1.178 173.374 174.600 -0.080 0.000 1.186 55 S CA -0.879 57.237 58.200 -0.140 0.000 0.836 55 S CB 1.677 64.754 63.200 -0.206 0.000 1.186 55 S HN 0.700 nan 8.310 nan 0.000 0.499 56 F N -0.054 119.781 119.950 -0.192 0.000 2.613 56 F HA 0.855 5.382 4.527 0.000 0.000 0.310 56 F C 0.075 175.663 175.800 -0.354 0.000 1.085 56 F CA -0.733 57.095 58.000 -0.286 0.000 0.945 56 F CB 1.219 39.944 39.000 -0.459 0.000 1.298 56 F HN 0.844 nan 8.300 nan 0.000 0.455 57 S N 0.695 116.337 115.700 -0.097 0.000 2.652 57 S HA 0.274 4.744 4.470 0.000 0.000 0.267 57 S C 1.009 175.435 174.600 -0.290 0.000 1.201 57 S CA -0.216 57.852 58.200 -0.220 0.000 0.996 57 S CB 1.025 64.159 63.200 -0.110 0.000 1.054 57 S HN 0.951 nan 8.310 nan 0.000 0.561 58 K N 0.195 120.410 120.400 -0.309 0.000 2.209 58 K HA -0.141 4.179 4.320 0.000 0.000 0.204 58 K C 0.669 176.948 176.600 -0.535 0.000 1.048 58 K CA 1.695 57.726 56.287 -0.428 0.000 0.940 58 K CB -0.676 31.671 32.500 -0.256 0.000 0.729 58 K HN 0.722 nan 8.250 nan 0.000 0.451 59 D N -0.835 119.388 120.400 -0.296 0.000 2.325 59 D HA -0.092 4.548 4.640 0.000 0.000 0.225 59 D C -0.332 175.962 176.300 -0.010 0.000 1.096 59 D CA -0.291 53.621 54.000 -0.147 0.000 0.844 59 D CB -0.527 40.266 40.800 -0.011 0.000 0.925 59 D HN 0.536 nan 8.370 nan 0.000 0.513 60 W N -0.396 120.878 121.300 -0.043 0.000 1.828 60 W HA -0.251 4.409 4.660 -0.000 0.000 0.253 60 W C 0.092 176.520 176.519 -0.153 0.000 1.019 60 W CA 0.274 57.524 57.345 -0.159 0.000 0.447 60 W CB -2.465 26.868 29.460 -0.212 0.000 2.033 60 W HN -0.110 nan 8.180 nan 0.000 1.268 61 S N 0.687 116.473 115.700 0.143 0.000 2.576 61 S HA 0.415 4.885 4.470 0.000 0.000 0.276 61 S C -0.033 174.570 174.600 0.004 0.000 1.339 61 S CA -0.456 57.834 58.200 0.150 0.000 1.039 61 S CB 0.406 63.697 63.200 0.152 0.000 0.902 61 S HN 0.049 nan 8.310 nan 0.000 0.516 62 F N 1.527 121.318 119.950 -0.265 0.000 2.371 62 F HA 0.477 5.004 4.527 0.000 0.000 0.329 62 F C -0.083 175.470 175.800 -0.413 0.000 1.107 62 F CA -0.254 57.488 58.000 -0.431 0.000 1.137 62 F CB 0.588 38.942 39.000 -1.075 0.000 1.214 62 F HN 0.405 nan 8.300 nan 0.000 0.536 63 Y N 2.425 122.678 120.300 -0.077 0.000 2.457 63 Y HA 0.692 5.242 4.550 0.000 0.000 0.343 63 Y C -0.516 175.472 175.900 0.147 0.000 0.994 63 Y CA -1.379 56.702 58.100 -0.032 0.000 1.031 63 Y CB 2.056 40.467 38.460 -0.081 0.000 1.246 63 Y HN 0.448 nan 8.280 nan 0.000 0.449 64 I N 3.224 123.971 120.570 0.294 0.000 2.842 64 I HA 0.470 4.640 4.170 0.000 0.000 0.297 64 I C -2.181 174.175 176.117 0.398 0.000 1.380 64 I CA -0.969 60.544 61.300 0.354 0.000 1.018 64 I CB 2.048 40.239 38.000 0.319 0.000 1.311 64 I HN 0.572 nan 8.210 nan 0.000 0.439 65 L N 6.821 128.288 121.223 0.407 0.000 2.334 65 L HA 0.913 5.253 4.340 0.000 0.000 0.276 65 L C -0.785 176.208 176.870 0.206 0.000 1.014 65 L CA -0.046 55.015 54.840 0.368 0.000 0.815 65 L CB 1.643 43.877 42.059 0.291 0.000 1.268 65 L HN 0.636 nan 8.230 nan 0.000 0.428 66 A N 3.102 125.996 122.820 0.124 0.000 2.343 66 A HA 0.799 5.119 4.320 0.000 0.000 0.316 66 A C -1.424 176.165 177.584 0.009 0.000 1.104 66 A CA -0.309 51.734 52.037 0.009 0.000 0.768 66 A CB 0.547 19.523 19.000 -0.039 0.000 1.213 66 A HN 1.020 nan 8.150 nan 0.000 0.456 67 H N -1.186 117.822 119.070 -0.103 0.000 3.037 67 H HA 0.877 5.434 4.556 0.000 0.000 0.355 67 H C -0.769 174.482 175.328 -0.127 0.000 1.263 67 H CA -0.247 55.709 56.048 -0.154 0.000 1.129 67 H CB 1.761 31.436 29.762 -0.146 0.000 1.861 67 H HN 0.621 nan 8.280 nan 0.000 0.546 68 T N 0.267 114.794 114.554 -0.046 0.000 2.885 68 T HA 0.261 4.611 4.350 0.000 0.000 0.322 68 T C -1.300 173.403 174.700 0.005 0.000 1.387 68 T CA -0.840 61.229 62.100 -0.052 0.000 1.041 68 T CB 1.540 70.349 68.868 -0.098 0.000 1.287 68 T HN 0.754 nan 8.240 nan 0.000 0.491 69 E N 1.791 122.028 120.200 0.062 0.000 2.366 69 E HA 0.573 4.923 4.350 0.000 0.000 0.266 69 E C -0.781 175.943 176.600 0.206 0.000 1.051 69 E CA -0.344 56.130 56.400 0.123 0.000 0.884 69 E CB 0.742 30.491 29.700 0.082 0.000 1.006 69 E HN 0.459 nan 8.360 nan 0.000 0.417 70 F N -1.701 118.182 119.950 -0.111 0.000 2.719 70 F HA 0.405 4.932 4.527 0.000 0.000 0.309 70 F C -1.393 174.352 175.800 -0.092 0.000 1.138 70 F CA -1.102 56.825 58.000 -0.121 0.000 0.943 70 F CB 1.170 39.988 39.000 -0.305 0.000 1.304 70 F HN 0.100 nan 8.300 nan 0.000 0.445 71 T N 4.440 118.835 114.554 -0.267 0.000 2.912 71 T HA 0.444 4.794 4.350 0.000 0.000 0.326 71 T C -2.782 171.759 174.700 -0.266 0.000 1.080 71 T CA -1.076 60.816 62.100 -0.347 0.000 1.000 71 T CB 1.084 69.882 68.868 -0.117 0.000 1.008 71 T HN 0.513 nan 8.240 nan 0.000 0.473 72 P HA 0.231 nan 4.420 nan 0.000 0.269 72 P C -0.166 177.194 177.300 0.101 0.000 1.209 72 P CA -0.148 62.945 63.100 -0.012 0.000 0.776 72 P CB 0.724 32.450 31.700 0.045 0.000 0.876 73 T N -2.364 112.319 114.554 0.216 0.000 2.907 73 T HA 0.265 4.615 4.350 0.000 0.000 0.290 73 T C 1.041 175.840 174.700 0.165 0.000 1.066 73 T CA -0.511 61.676 62.100 0.146 0.000 1.012 73 T CB 1.722 70.666 68.868 0.126 0.000 1.184 73 T HN 0.251 nan 8.240 nan 0.000 0.522 74 E N 0.687 120.951 120.200 0.107 0.000 2.118 74 E HA -0.107 4.243 4.350 0.000 0.000 0.195 74 E C 1.789 178.447 176.600 0.096 0.000 0.992 74 E CA 2.380 58.834 56.400 0.089 0.000 0.804 74 E CB -0.538 29.194 29.700 0.053 0.000 0.741 74 E HN 0.876 nan 8.360 nan 0.000 0.458 75 T N -2.477 112.136 114.554 0.097 0.000 3.044 75 T HA 0.198 4.548 4.350 0.000 0.000 0.260 75 T C -0.015 174.746 174.700 0.103 0.000 1.019 75 T CA -0.476 61.674 62.100 0.084 0.000 0.921 75 T CB 0.095 68.992 68.868 0.049 0.000 1.053 75 T HN -0.152 nan 8.240 nan 0.000 0.533 76 D N 3.775 124.268 120.400 0.155 0.000 2.350 76 D HA 0.344 4.984 4.640 0.000 0.000 0.249 76 D C 0.464 176.869 176.300 0.175 0.000 1.119 76 D CA 0.381 54.450 54.000 0.115 0.000 0.886 76 D CB 1.598 42.491 40.800 0.156 0.000 1.195 76 D HN 0.501 nan 8.370 nan 0.000 0.437 77 T N -0.652 113.919 114.554 0.028 0.000 2.918 77 T HA 0.661 5.011 4.350 0.000 0.000 0.286 77 T C -0.726 173.952 174.700 -0.035 0.000 1.026 77 T CA -0.726 61.482 62.100 0.180 0.000 1.031 77 T CB 0.940 69.930 68.868 0.203 0.000 1.046 77 T HN 0.195 nan 8.240 nan 0.000 0.479 78 Y N -0.074 120.433 120.300 0.345 0.000 2.512 78 Y HA 0.761 5.311 4.550 0.001 0.000 0.348 78 Y C 0.215 176.161 175.900 0.077 0.000 0.990 78 Y CA -0.870 57.318 58.100 0.146 0.000 1.033 78 Y CB 2.450 40.906 38.460 -0.008 0.000 1.259 78 Y HN 1.217 nan 8.280 nan 0.000 0.461 79 A N 0.506 123.321 122.820 -0.009 0.000 2.588 79 A HA 0.750 5.070 4.320 0.000 0.000 0.290 79 A C -1.888 175.587 177.584 -0.182 0.000 1.136 79 A CA -0.749 51.132 52.037 -0.260 0.000 0.681 79 A CB 1.339 19.829 19.000 -0.851 0.000 1.282 79 A HN 0.823 nan 8.150 nan 0.000 0.421 80 c N 0.597 119.083 118.600 -0.190 0.000 2.364 80 c HA 0.799 5.369 4.570 0.000 0.000 0.324 80 c C -0.157 173.849 174.090 -0.141 0.000 1.234 80 c CA -0.448 55.799 56.329 -0.137 0.000 1.417 80 c CB 0.297 42.748 42.510 -0.099 0.000 2.101 80 c HN 0.874 nan 8.230 nan 0.000 0.466 81 R N 4.597 125.021 120.500 -0.126 0.000 2.338 81 R HA 0.804 5.144 4.340 0.000 0.000 0.317 81 R C -1.550 174.688 176.300 -0.104 0.000 0.968 81 R CA -0.306 55.729 56.100 -0.109 0.000 0.849 81 R CB 1.355 31.596 30.300 -0.098 0.000 1.128 81 R HN 0.640 nan 8.270 nan 0.000 0.448 82 V N 4.562 124.416 119.914 -0.101 0.000 2.656 82 V HA 0.416 4.536 4.120 0.000 0.000 0.307 82 V C -0.693 175.343 176.094 -0.097 0.000 1.051 82 V CA -0.914 61.313 62.300 -0.122 0.000 0.893 82 V CB 2.067 33.796 31.823 -0.158 0.000 0.999 82 V HN 0.740 nan 8.190 nan 0.000 0.426 83 K N 3.989 124.327 120.400 -0.103 0.000 2.358 83 K HA 0.604 4.924 4.320 0.000 0.000 0.260 83 K C -1.086 175.488 176.600 -0.042 0.000 0.956 83 K CA -0.699 55.550 56.287 -0.063 0.000 0.834 83 K CB 1.862 34.324 32.500 -0.063 0.000 1.102 83 K HN 0.817 nan 8.250 nan 0.000 0.431 84 H N 1.742 120.741 119.070 -0.119 0.000 2.996 84 H HA 0.096 4.652 4.556 -0.000 0.000 0.368 84 H C -0.412 174.900 175.328 -0.027 0.000 1.185 84 H CA -0.461 55.524 56.048 -0.105 0.000 1.160 84 H CB 2.151 31.818 29.762 -0.158 0.000 1.820 84 H HN 0.566 nan 8.280 nan 0.000 0.547 85 D N 1.535 121.650 120.400 -0.475 0.000 2.265 85 D HA -0.154 4.486 4.640 0.000 0.000 0.208 85 D C 1.891 178.139 176.300 -0.087 0.000 0.977 85 D CA 1.709 55.563 54.000 -0.242 0.000 0.871 85 D CB 0.087 40.738 40.800 -0.249 0.000 0.925 85 D HN 0.543 nan 8.370 nan 0.000 0.485 86 S N -1.033 114.696 115.700 0.047 0.000 2.515 86 S HA -0.024 4.446 4.470 0.000 0.000 0.231 86 S C 0.893 175.560 174.600 0.111 0.000 0.987 86 S CA 0.197 58.498 58.200 0.169 0.000 0.936 86 S CB -0.100 63.301 63.200 0.334 0.000 0.766 86 S HN 0.112 nan 8.310 nan 0.000 0.528 87 M N 0.363 120.017 119.600 0.090 0.000 2.456 87 M HA 0.617 5.097 4.480 0.000 0.000 0.324 87 M C 1.121 177.436 176.300 0.026 0.000 1.124 87 M CA -0.367 54.964 55.300 0.052 0.000 0.959 87 M CB 1.954 34.582 32.600 0.048 0.000 1.692 87 M HN 0.082 nan 8.290 nan 0.000 0.444 88 A N 1.999 124.831 122.820 0.020 0.000 1.930 88 A HA 0.001 4.321 4.320 0.000 0.000 0.217 88 A C 0.600 178.188 177.584 0.007 0.000 1.175 88 A CA 1.386 53.430 52.037 0.011 0.000 0.627 88 A CB -0.004 19.003 19.000 0.012 0.000 0.815 88 A HN 0.862 nan 8.150 nan 0.000 0.443 89 E N -1.447 118.758 120.200 0.008 0.000 2.433 89 E HA 0.431 4.782 4.350 0.000 0.000 0.273 89 E C -2.889 173.711 176.600 -0.001 0.000 0.950 89 E CA -2.524 53.877 56.400 0.003 0.000 0.796 89 E CB 1.100 30.803 29.700 0.005 0.000 1.330 89 E HN -0.026 nan 8.360 nan 0.000 0.455 90 P HA 0.026 nan 4.420 nan 0.000 0.268 90 P C -1.120 176.170 177.300 -0.017 0.000 1.205 90 P CA 0.129 63.217 63.100 -0.020 0.000 0.771 90 P CB 0.449 32.133 31.700 -0.027 0.000 0.858 91 K N 1.575 121.958 120.400 -0.028 0.000 2.235 91 K HA 0.413 4.733 4.320 0.000 0.000 0.266 91 K C -0.925 175.651 176.600 -0.039 0.000 0.980 91 K CA -0.346 55.928 56.287 -0.022 0.000 0.849 91 K CB 0.684 33.171 32.500 -0.021 0.000 1.098 91 K HN 0.322 nan 8.250 nan 0.000 0.445 92 T N 3.241 117.778 114.554 -0.028 0.000 2.756 92 T HA 0.296 4.646 4.350 0.000 0.000 0.290 92 T C -0.860 173.806 174.700 -0.056 0.000 0.985 92 T CA -0.579 61.474 62.100 -0.079 0.000 0.955 92 T CB 1.121 69.935 68.868 -0.090 0.000 0.930 92 T HN 0.249 nan 8.240 nan 0.000 0.451 93 V N 4.678 124.538 119.914 -0.091 0.000 2.384 93 V HA 0.388 4.508 4.120 0.000 0.000 0.287 93 V C -0.783 175.284 176.094 -0.046 0.000 1.020 93 V CA -0.977 61.322 62.300 -0.002 0.000 0.850 93 V CB 0.670 32.511 31.823 0.029 0.000 0.987 93 V HN 0.777 nan 8.190 nan 0.000 0.436 94 Y N 2.455 122.810 120.300 0.090 0.000 2.301 94 Y HA 0.290 4.839 4.550 -0.000 0.000 0.325 94 Y C 0.122 176.148 175.900 0.208 0.000 1.203 94 Y CA -0.121 58.061 58.100 0.137 0.000 1.255 94 Y CB 0.863 39.385 38.460 0.103 0.000 1.232 94 Y HN 0.758 nan 8.280 nan 0.000 0.501 95 W N 4.834 126.260 121.300 0.210 0.000 2.303 95 W HA 0.164 4.823 4.660 -0.000 0.000 0.318 95 W C -0.649 175.978 176.519 0.180 0.000 1.362 95 W CA -0.943 56.493 57.345 0.153 0.000 1.234 95 W CB 0.309 29.842 29.460 0.121 0.000 1.248 95 W HN 0.398 nan 8.180 nan 0.000 0.546 96 D N 6.243 126.582 120.400 -0.102 0.000 2.473 96 D HA 0.118 4.758 4.640 0.000 0.000 0.226 96 D C 1.412 177.396 176.300 -0.528 0.000 1.089 96 D CA -0.454 53.398 54.000 -0.246 0.000 0.883 96 D CB 0.670 41.438 40.800 -0.053 0.000 1.029 96 D HN 0.644 nan 8.370 nan 0.000 0.517 97 R N 1.930 121.901 120.500 -0.881 0.000 2.328 97 R HA 0.005 4.345 4.340 0.000 0.000 0.207 97 R C -0.279 175.842 176.300 -0.298 0.000 1.056 97 R CA 0.608 56.219 56.100 -0.815 0.000 1.016 97 R CB 0.206 29.896 30.300 -1.017 0.000 0.872 97 R HN 0.148 nan 8.270 nan 0.000 0.471 98 D N 0.470 120.744 120.400 -0.210 0.000 2.369 98 D HA 0.063 4.703 4.640 0.000 0.000 0.211 98 D C 0.785 177.054 176.300 -0.052 0.000 1.077 98 D CA -0.103 53.837 54.000 -0.100 0.000 0.842 98 D CB 0.210 40.959 40.800 -0.084 0.000 0.947 98 D HN 0.232 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.572 119.600 -0.046 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 99 M CB 0.000 32.618 32.600 0.030 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411