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 2zok_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 0.000 176.264 176.117 0.245 0.000 1.063 1 I CA 0.000 61.338 61.300 0.063 0.000 1.566 1 I CB 0.000 38.021 38.000 0.036 0.000 1.214 2 Q N 2.877 122.788 119.800 0.186 0.000 2.347 2 Q HA 0.460 4.800 4.340 -0.000 0.000 0.265 2 Q C -1.390 174.751 176.000 0.235 0.000 1.024 2 Q CA -0.434 55.507 55.803 0.231 0.000 0.731 2 Q CB 1.939 30.764 28.738 0.145 0.000 1.245 2 Q HN 0.062 nan 8.270 nan 0.000 0.472 3 K N 1.818 122.411 120.400 0.323 0.000 2.274 3 K HA 0.379 4.698 4.320 -0.000 0.000 0.262 3 K C -0.715 176.030 176.600 0.243 0.000 0.961 3 K CA -0.550 55.886 56.287 0.248 0.000 0.833 3 K CB 1.732 34.377 32.500 0.242 0.000 1.102 3 K HN 0.410 nan 8.250 nan 0.000 0.436 4 T N 5.647 120.301 114.554 0.167 0.000 2.799 4 T HA 0.108 4.457 4.350 -0.000 0.000 0.296 4 T C -2.213 172.534 174.700 0.079 0.000 0.947 4 T CA -1.181 60.992 62.100 0.123 0.000 1.141 4 T CB 0.224 69.149 68.868 0.094 0.000 0.891 4 T HN 0.321 nan 8.240 nan 0.000 0.533 5 P HA 0.054 nan 4.420 nan 0.000 0.265 5 P C -0.390 176.929 177.300 0.031 0.000 1.193 5 P CA -0.215 62.891 63.100 0.011 0.000 0.765 5 P CB 0.543 32.121 31.700 -0.203 0.000 0.823 6 Q N 2.185 122.017 119.800 0.053 0.000 2.245 6 Q HA 0.555 4.895 4.340 -0.000 0.000 0.256 6 Q C -0.024 175.992 176.000 0.025 0.000 0.942 6 Q CA -0.485 55.338 55.803 0.034 0.000 0.896 6 Q CB 1.664 30.419 28.738 0.027 0.000 1.272 6 Q HN 0.443 nan 8.270 nan 0.000 0.442 7 I N 1.431 122.028 120.570 0.045 0.000 2.545 7 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 7 I C -0.304 175.892 176.117 0.132 0.000 1.040 7 I CA -0.531 60.811 61.300 0.069 0.000 1.068 7 I CB 2.048 40.075 38.000 0.045 0.000 1.251 7 I HN 0.257 nan 8.210 nan 0.000 0.424 8 Q N 4.792 124.730 119.800 0.229 0.000 2.337 8 Q HA 0.656 4.996 4.340 -0.000 0.000 0.270 8 Q C -1.485 174.775 176.000 0.433 0.000 1.043 8 Q CA -0.822 55.186 55.803 0.342 0.000 0.794 8 Q CB 3.516 32.475 28.738 0.369 0.000 1.281 8 Q HN 0.387 nan 8.270 nan 0.000 0.446 9 V N 3.801 123.953 119.914 0.397 0.000 2.448 9 V HA 0.658 4.778 4.120 -0.000 0.000 0.295 9 V C -1.151 175.237 176.094 0.490 0.000 1.025 9 V CA -0.668 61.804 62.300 0.286 0.000 0.859 9 V CB 0.771 32.731 31.823 0.229 0.000 0.988 9 V HN 0.777 nan 8.190 nan 0.000 0.431 10 Y N 1.614 122.033 120.300 0.199 0.000 2.661 10 Y HA 0.632 5.182 4.550 -0.000 0.000 0.339 10 Y C -0.480 175.418 175.900 -0.002 0.000 1.186 10 Y CA -1.145 57.112 58.100 0.261 0.000 1.137 10 Y CB 0.514 39.082 38.460 0.179 0.000 1.354 10 Y HN 0.580 nan 8.280 nan 0.000 0.469 11 S N 1.923 117.720 115.700 0.162 0.000 2.646 11 S HA 0.443 4.913 4.470 -0.000 0.000 0.276 11 S C 0.883 175.497 174.600 0.023 0.000 1.222 11 S CA -0.396 57.778 58.200 -0.043 0.000 1.014 11 S CB 2.152 65.477 63.200 0.209 0.000 0.991 11 S HN 1.052 nan 8.310 nan 0.000 0.533 12 R N 0.701 121.116 120.500 -0.142 0.000 2.073 12 R HA -0.073 4.266 4.340 -0.000 0.000 0.234 12 R C 0.144 176.251 176.300 -0.322 0.000 1.134 12 R CA 1.213 57.148 56.100 -0.274 0.000 0.952 12 R CB -0.238 29.769 30.300 -0.488 0.000 0.850 12 R HN 0.784 nan 8.270 nan 0.000 0.433 13 H N -0.062 119.057 119.070 0.081 0.000 2.567 13 H HA 0.330 4.886 4.556 -0.000 0.000 0.345 13 H C -2.281 173.117 175.328 0.116 0.000 1.169 13 H CA -2.963 53.130 56.048 0.076 0.000 1.227 13 H CB 0.928 30.714 29.762 0.039 0.000 1.607 13 H HN 0.078 nan 8.280 nan 0.000 0.534 14 P HA 0.014 nan 4.420 nan 0.000 0.264 14 P C -2.325 175.093 177.300 0.195 0.000 1.193 14 P CA -0.725 62.490 63.100 0.192 0.000 0.763 14 P CB -0.161 31.619 31.700 0.133 0.000 0.810 15 P HA 0.254 nan 4.420 nan 0.000 0.284 15 P C -0.810 176.578 177.300 0.147 0.000 1.253 15 P CA -0.100 63.145 63.100 0.242 0.000 0.800 15 P CB 1.153 33.163 31.700 0.516 0.000 0.961 16 E N 2.293 122.537 120.200 0.072 0.000 2.241 16 E HA 0.206 4.556 4.350 -0.000 0.000 0.263 16 E C -0.715 175.891 176.600 0.011 0.000 0.882 16 E CA -0.782 55.644 56.400 0.044 0.000 0.769 16 E CB 0.853 30.566 29.700 0.021 0.000 1.185 16 E HN 0.282 nan 8.360 nan 0.000 0.415 17 N N 2.205 120.926 118.700 0.035 0.000 2.411 17 N HA 0.094 4.834 4.740 -0.000 0.000 0.261 17 N C 0.850 176.354 175.510 -0.010 0.000 1.248 17 N CA 1.586 54.649 53.050 0.022 0.000 0.885 17 N CB 1.082 39.599 38.487 0.050 0.000 1.062 17 N HN 0.899 nan 8.380 nan 0.000 0.471 18 G N 1.380 110.158 108.800 -0.037 0.000 2.234 18 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.235 18 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.235 18 G C 0.244 175.107 174.900 -0.062 0.000 0.997 18 G CA -0.009 45.068 45.100 -0.038 0.000 0.623 18 G HN 0.592 nan 8.290 nan 0.000 0.514 19 K N 1.873 122.223 120.400 -0.083 0.000 2.262 19 K HA 0.484 4.804 4.320 -0.000 0.000 0.282 19 K C -2.379 174.135 176.600 -0.144 0.000 1.066 19 K CA -2.049 54.184 56.287 -0.089 0.000 0.901 19 K CB 1.029 33.491 32.500 -0.064 0.000 1.089 19 K HN 0.024 nan 8.250 nan 0.000 0.476 20 P HA -0.032 nan 4.420 nan 0.000 0.265 20 P C -0.812 176.435 177.300 -0.088 0.000 1.187 20 P CA 0.176 63.204 63.100 -0.120 0.000 0.766 20 P CB 0.547 32.213 31.700 -0.058 0.000 0.820 21 N N 2.055 120.697 118.700 -0.097 0.000 3.316 21 N HA 0.523 5.263 4.740 -0.000 0.000 0.300 21 N C -1.657 173.966 175.510 0.188 0.000 1.567 21 N CA -0.519 52.567 53.050 0.059 0.000 0.821 21 N CB 1.003 39.437 38.487 -0.089 0.000 1.748 21 N HN 0.064 nan 8.380 nan 0.000 0.603 22 I N 1.333 122.012 120.570 0.181 0.000 2.498 22 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 22 I C -0.835 175.144 176.117 -0.230 0.000 1.032 22 I CA -0.571 60.740 61.300 0.019 0.000 1.073 22 I CB 1.901 39.849 38.000 -0.087 0.000 1.251 22 I HN 0.383 nan 8.210 nan 0.000 0.426 23 L N 7.673 128.551 121.223 -0.575 0.000 2.275 23 L HA 0.548 4.887 4.340 -0.000 0.000 0.288 23 L C -0.801 175.725 176.870 -0.572 0.000 1.046 23 L CA 0.041 54.270 54.840 -1.017 0.000 0.805 23 L CB 0.585 41.648 42.059 -1.659 0.000 1.193 23 L HN 0.482 nan 8.230 nan 0.000 0.426 24 N N 3.492 121.799 118.700 -0.655 0.000 2.372 24 N HA 0.358 5.098 4.740 -0.000 0.000 0.291 24 N C -1.399 173.812 175.510 -0.497 0.000 1.024 24 N CA -0.301 52.385 53.050 -0.606 0.000 0.873 24 N CB 1.785 39.613 38.487 -1.098 0.000 1.206 24 N HN 0.597 nan 8.380 nan 0.000 0.486 25 c N 4.395 122.873 118.600 -0.204 0.000 2.321 25 c HA 0.393 4.963 4.570 -0.000 0.000 0.323 25 c C -0.919 173.263 174.090 0.153 0.000 1.191 25 c CA -0.757 55.554 56.329 -0.029 0.000 1.455 25 c CB -1.485 41.001 42.510 -0.039 0.000 2.083 25 c HN 0.644 nan 8.230 nan 0.000 0.442 26 Y N 6.038 126.422 120.300 0.141 0.000 2.434 26 Y HA 0.611 5.161 4.550 -0.000 0.000 0.341 26 Y C -0.480 175.541 175.900 0.201 0.000 0.965 26 Y CA -0.509 57.725 58.100 0.224 0.000 1.205 26 Y CB 0.930 39.606 38.460 0.360 0.000 1.121 26 Y HN 0.511 nan 8.280 nan 0.000 0.507 27 V N 6.750 126.675 119.914 0.018 0.000 2.370 27 V HA 0.563 4.683 4.120 -0.000 0.000 0.283 27 V C 0.031 176.164 176.094 0.065 0.000 1.023 27 V CA -0.312 61.998 62.300 0.017 0.000 0.857 27 V CB 1.243 33.082 31.823 0.027 0.000 0.985 27 V HN 0.870 nan 8.190 nan 0.000 0.443 28 T N 1.000 115.565 114.554 0.019 0.000 2.864 28 T HA 0.545 4.895 4.350 -0.000 0.000 0.289 28 T C -0.297 174.493 174.700 0.149 0.000 1.082 28 T CA -0.602 61.504 62.100 0.010 0.000 1.009 28 T CB 1.926 70.634 68.868 -0.267 0.000 1.234 28 T HN 0.429 nan 8.240 nan 0.000 0.526 29 Q N -0.666 119.155 119.800 0.035 0.000 2.503 29 Q HA -0.140 4.200 4.340 -0.000 0.000 0.267 29 Q C -0.547 175.533 176.000 0.132 0.000 1.030 29 Q CA 0.778 56.612 55.803 0.052 0.000 1.041 29 Q CB -2.635 26.135 28.738 0.053 0.000 1.406 29 Q HN 0.821 nan 8.270 nan 0.000 0.524 30 F N -1.302 118.690 119.950 0.071 0.000 2.523 30 F HA 0.828 5.354 4.527 -0.000 0.000 0.329 30 F C -0.029 175.930 175.800 0.265 0.000 1.061 30 F CA -1.345 56.665 58.000 0.017 0.000 0.967 30 F CB 1.480 40.279 39.000 -0.335 0.000 1.218 30 F HN 0.067 nan 8.300 nan 0.000 0.480 31 H N 1.495 120.836 119.070 0.452 0.000 3.087 31 H HA 0.427 4.983 4.556 -0.000 0.000 0.348 31 H C -3.172 172.443 175.328 0.478 0.000 1.092 31 H CA -1.727 54.593 56.048 0.453 0.000 1.285 31 H CB 2.737 32.681 29.762 0.303 0.000 1.875 31 H HN 0.529 nan 8.280 nan 0.000 0.512 32 P HA 0.135 nan 4.420 nan 0.000 0.274 32 P C -2.282 174.962 177.300 -0.092 0.000 1.256 32 P CA -1.389 61.283 63.100 -0.713 0.000 0.795 32 P CB 0.904 32.351 31.700 -0.421 0.000 1.038 33 P HA -0.129 nan 4.420 nan 0.000 0.220 33 P C 0.839 178.141 177.300 0.003 0.000 1.148 33 P CA 1.289 64.090 63.100 -0.499 0.000 0.803 33 P CB -0.471 30.512 31.700 -1.196 0.000 0.782 34 H N 0.752 119.770 119.070 -0.086 0.000 3.004 34 H HA 0.239 4.795 4.556 -0.000 0.000 0.316 34 H C -0.398 174.954 175.328 0.039 0.000 1.014 34 H CA 0.533 56.552 56.048 -0.047 0.000 1.454 34 H CB -0.038 29.663 29.762 -0.101 0.000 1.472 34 H HN 0.011 nan 8.280 nan 0.000 0.571 35 I N 4.334 124.499 120.570 -0.674 0.000 2.842 35 I HA 0.166 4.335 4.170 -0.000 0.000 0.297 35 I C -1.426 174.399 176.117 -0.487 0.000 1.380 35 I CA -0.506 60.513 61.300 -0.468 0.000 1.018 35 I CB 2.244 39.874 38.000 -0.616 0.000 1.311 35 I HN 0.633 nan 8.210 nan 0.000 0.439 36 E N 7.152 127.162 120.200 -0.317 0.000 2.185 36 E HA 0.554 4.904 4.350 -0.000 0.000 0.261 36 E C -1.385 175.117 176.600 -0.164 0.000 0.879 36 E CA -0.499 55.777 56.400 -0.207 0.000 0.756 36 E CB 2.456 32.078 29.700 -0.130 0.000 1.152 36 E HN 0.356 nan 8.360 nan 0.000 0.416 37 I N 2.507 122.992 120.570 -0.143 0.000 2.433 37 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 37 I C -0.259 175.803 176.117 -0.091 0.000 1.001 37 I CA -0.568 60.660 61.300 -0.119 0.000 1.119 37 I CB 1.622 39.554 38.000 -0.113 0.000 1.289 37 I HN 0.319 nan 8.210 nan 0.000 0.438 38 Q N 6.294 126.045 119.800 -0.082 0.000 2.365 38 Q HA 0.663 5.003 4.340 -0.000 0.000 0.269 38 Q C -1.212 174.746 176.000 -0.071 0.000 1.061 38 Q CA -0.821 54.940 55.803 -0.070 0.000 0.816 38 Q CB 3.207 31.909 28.738 -0.060 0.000 1.325 38 Q HN 0.541 nan 8.270 nan 0.000 0.446 39 M N 3.047 122.609 119.600 -0.064 0.000 2.364 39 M HA 0.516 4.996 4.480 -0.000 0.000 0.334 39 M C -1.030 175.253 176.300 -0.029 0.000 1.107 39 M CA -0.555 54.710 55.300 -0.058 0.000 0.988 39 M CB 1.290 33.846 32.600 -0.074 0.000 1.673 39 M HN 0.342 nan 8.290 nan 0.000 0.441 40 L N 2.600 123.811 121.223 -0.020 0.000 2.346 40 L HA 0.609 4.949 4.340 -0.000 0.000 0.276 40 L C -0.379 176.508 176.870 0.029 0.000 1.006 40 L CA -0.781 54.053 54.840 -0.011 0.000 0.817 40 L CB 1.897 43.921 42.059 -0.059 0.000 1.272 40 L HN 0.648 nan 8.230 nan 0.000 0.421 41 K N 3.508 123.912 120.400 0.006 0.000 2.425 41 K HA 0.271 4.591 4.320 -0.000 0.000 0.259 41 K C -0.417 176.116 176.600 -0.111 0.000 0.978 41 K CA -0.448 55.772 56.287 -0.113 0.000 0.883 41 K CB 0.624 33.142 32.500 0.030 0.000 1.110 41 K HN 0.674 nan 8.250 nan 0.000 0.436 42 N N 3.243 121.852 118.700 -0.151 0.000 2.727 42 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 42 N C 0.504 176.017 175.510 0.004 0.000 1.048 42 N CA 1.436 54.455 53.050 -0.051 0.000 0.714 42 N CB -1.242 37.212 38.487 -0.055 0.000 0.959 42 N HN 1.115 nan 8.380 nan 0.000 0.544 43 G N -0.873 107.939 108.800 0.021 0.000 2.179 43 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.260 43 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.260 43 G C 0.000 174.904 174.900 0.006 0.000 0.977 43 G CA 1.033 46.151 45.100 0.029 0.000 0.641 43 G HN 0.735 nan 8.290 nan 0.000 0.533 44 K N 0.900 121.298 120.400 -0.002 0.000 2.156 44 K HA 0.550 4.870 4.320 -0.000 0.000 0.254 44 K C 0.661 177.259 176.600 -0.004 0.000 0.950 44 K CA -0.733 55.553 56.287 -0.001 0.000 0.849 44 K CB 0.740 33.241 32.500 0.002 0.000 1.100 44 K HN 0.262 nan 8.250 nan 0.000 0.434 45 K N 4.829 125.225 120.400 -0.007 0.000 2.298 45 K HA 0.135 4.455 4.320 -0.000 0.000 0.280 45 K C -0.568 176.031 176.600 -0.002 0.000 1.032 45 K CA -0.315 55.966 56.287 -0.011 0.000 0.958 45 K CB 0.475 32.965 32.500 -0.018 0.000 0.978 45 K HN 0.507 nan 8.250 nan 0.000 0.472 46 I N 6.510 127.080 120.570 0.000 0.000 2.396 46 I HA 0.060 4.230 4.170 -0.000 0.000 0.289 46 I C -1.143 174.968 176.117 -0.011 0.000 1.056 46 I CA -1.987 59.317 61.300 0.008 0.000 1.365 46 I CB 1.220 39.231 38.000 0.019 0.000 1.407 46 I HN 0.717 nan 8.210 nan 0.000 0.509 47 P HA -0.095 nan 4.420 nan 0.000 0.218 47 P C 0.236 177.520 177.300 -0.026 0.000 1.152 47 P CA 1.114 64.205 63.100 -0.015 0.000 0.826 47 P CB 0.238 31.934 31.700 -0.007 0.000 0.790 48 K N 0.724 121.109 120.400 -0.026 0.000 2.363 48 K HA 0.354 4.674 4.320 -0.000 0.000 0.240 48 K C -0.747 175.809 176.600 -0.074 0.000 1.169 48 K CA -0.359 55.904 56.287 -0.040 0.000 1.131 48 K CB 0.624 33.110 32.500 -0.025 0.000 1.771 48 K HN -0.084 nan 8.250 nan 0.000 0.380 49 V N 2.344 122.202 119.914 -0.092 0.000 2.394 49 V HA 0.168 4.288 4.120 -0.000 0.000 0.282 49 V C 0.291 176.269 176.094 -0.192 0.000 1.031 49 V CA -0.778 61.434 62.300 -0.146 0.000 0.881 49 V CB 1.404 33.156 31.823 -0.119 0.000 0.982 49 V HN 0.504 nan 8.190 nan 0.000 0.451 50 E N 5.005 124.993 120.200 -0.354 0.000 2.248 50 E HA 0.608 4.957 4.350 -0.000 0.000 0.272 50 E C -0.969 175.441 176.600 -0.317 0.000 1.008 50 E CA -0.673 55.495 56.400 -0.387 0.000 0.856 50 E CB 1.864 31.200 29.700 -0.607 0.000 1.120 50 E HN 0.449 nan 8.360 nan 0.000 0.397 51 M N 1.432 120.950 119.600 -0.136 0.000 2.326 51 M HA 0.193 4.673 4.480 -0.000 0.000 0.292 51 M C -0.106 176.219 176.300 0.042 0.000 1.081 51 M CA -0.810 54.473 55.300 -0.028 0.000 0.919 51 M CB 1.942 34.528 32.600 -0.024 0.000 1.634 51 M HN 0.538 nan 8.290 nan 0.000 0.451 52 S N 1.292 117.055 115.700 0.105 0.000 2.580 52 S HA 0.203 4.673 4.470 -0.000 0.000 0.266 52 S C -0.195 174.447 174.600 0.070 0.000 1.354 52 S CA -0.392 57.876 58.200 0.112 0.000 1.008 52 S CB 0.577 63.874 63.200 0.161 0.000 0.898 52 S HN 0.603 nan 8.310 nan 0.000 0.555 53 D N 1.024 121.456 120.400 0.053 0.000 2.339 53 D HA 0.079 4.719 4.640 -0.000 0.000 0.245 53 D C 0.326 176.637 176.300 0.018 0.000 1.115 53 D CA -0.146 53.875 54.000 0.035 0.000 0.917 53 D CB 0.400 41.219 40.800 0.032 0.000 1.192 53 D HN 0.710 nan 8.370 nan 0.000 0.428 54 M N 1.496 121.116 119.600 0.033 0.000 2.409 54 M HA -0.068 4.412 4.480 -0.000 0.000 0.376 54 M C -0.728 175.591 176.300 0.032 0.000 1.631 54 M CA 0.975 56.310 55.300 0.058 0.000 0.987 54 M CB -0.197 32.458 32.600 0.092 0.000 2.090 54 M HN 0.152 nan 8.290 nan 0.000 0.474 55 S N 5.076 120.706 115.700 -0.117 0.000 2.599 55 S HA 0.857 5.327 4.470 -0.000 0.000 0.287 55 S C -1.088 173.305 174.600 -0.346 0.000 1.105 55 S CA -0.737 57.277 58.200 -0.310 0.000 0.899 55 S CB 1.720 64.549 63.200 -0.618 0.000 1.100 55 S HN 0.664 nan 8.310 nan 0.000 0.482 56 F N -0.965 118.782 119.950 -0.339 0.000 2.629 56 F HA 0.893 5.420 4.527 -0.000 0.000 0.316 56 F C -0.295 175.478 175.800 -0.045 0.000 1.081 56 F CA -0.816 56.954 58.000 -0.383 0.000 0.954 56 F CB 0.814 39.298 39.000 -0.860 0.000 1.337 56 F HN 0.420 nan 8.300 nan 0.000 0.474 57 S N 0.524 116.348 115.700 0.207 0.000 2.758 57 S HA 0.265 4.735 4.470 -0.000 0.000 0.292 57 S C 0.867 175.445 174.600 -0.036 0.000 1.131 57 S CA -0.488 57.757 58.200 0.076 0.000 0.997 57 S CB 1.616 64.838 63.200 0.037 0.000 1.111 57 S HN 0.836 nan 8.310 nan 0.000 0.552 58 K N 1.462 121.772 120.400 -0.150 0.000 2.211 58 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 58 K C 0.873 177.231 176.600 -0.404 0.000 1.047 58 K CA 2.113 58.235 56.287 -0.274 0.000 0.935 58 K CB -0.261 32.120 32.500 -0.197 0.000 0.728 58 K HN 0.618 nan 8.250 nan 0.000 0.452 59 D N -1.927 118.327 120.400 -0.244 0.000 2.319 59 D HA -0.089 4.551 4.640 -0.000 0.000 0.230 59 D C -0.132 176.126 176.300 -0.070 0.000 1.094 59 D CA 0.102 53.977 54.000 -0.208 0.000 0.856 59 D CB -0.517 40.250 40.800 -0.054 0.000 0.915 59 D HN 0.561 nan 8.370 nan 0.000 0.517 60 W N -0.265 121.032 121.300 -0.006 0.000 1.128 60 W HA -0.291 4.369 4.660 0.000 0.000 0.234 60 W C 0.522 176.828 176.519 -0.356 0.000 0.970 60 W CA 0.446 57.671 57.345 -0.199 0.000 0.378 60 W CB -2.218 27.101 29.460 -0.235 0.000 1.973 60 W HN 0.190 nan 8.180 nan 0.000 1.173 61 S N 0.963 116.657 115.700 -0.009 0.000 2.585 61 S HA 0.595 5.064 4.470 -0.000 0.000 0.273 61 S C -0.294 174.134 174.600 -0.285 0.000 1.339 61 S CA -0.485 57.668 58.200 -0.079 0.000 1.028 61 S CB 0.888 64.096 63.200 0.012 0.000 0.906 61 S HN 0.073 nan 8.310 nan 0.000 0.528 62 F N 1.503 121.256 119.950 -0.328 0.000 2.378 62 F HA 0.637 5.163 4.527 -0.000 0.000 0.325 62 F C 0.155 175.449 175.800 -0.843 0.000 1.097 62 F CA -0.515 57.132 58.000 -0.589 0.000 1.079 62 F CB 1.127 39.654 39.000 -0.789 0.000 1.240 62 F HN 0.793 nan 8.300 nan 0.000 0.519 63 Y N 0.343 120.474 120.300 -0.282 0.000 2.609 63 Y HA 0.803 5.353 4.550 -0.000 0.000 0.336 63 Y C -1.927 174.083 175.900 0.184 0.000 1.129 63 Y CA -1.936 56.126 58.100 -0.064 0.000 1.040 63 Y CB 1.357 39.752 38.460 -0.108 0.000 1.310 63 Y HN 0.554 nan 8.280 nan 0.000 0.460 64 I N 2.351 123.167 120.570 0.411 0.000 2.743 64 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 64 I C -2.298 174.041 176.117 0.371 0.000 1.343 64 I CA -0.732 60.762 61.300 0.323 0.000 1.038 64 I CB 2.163 40.333 38.000 0.283 0.000 1.311 64 I HN 0.805 nan 8.210 nan 0.000 0.426 65 L N 7.662 129.102 121.223 0.362 0.000 2.298 65 L HA 0.933 5.273 4.340 -0.000 0.000 0.284 65 L C -0.662 176.337 176.870 0.214 0.000 1.013 65 L CA -0.065 54.994 54.840 0.365 0.000 0.824 65 L CB 1.144 43.421 42.059 0.363 0.000 1.221 65 L HN 0.678 nan 8.230 nan 0.000 0.418 66 A N 3.875 126.773 122.820 0.130 0.000 2.312 66 A HA 0.812 5.132 4.320 -0.000 0.000 0.328 66 A C -1.183 176.409 177.584 0.013 0.000 1.158 66 A CA -0.250 51.798 52.037 0.019 0.000 0.821 66 A CB 0.484 19.462 19.000 -0.037 0.000 1.170 66 A HN 1.009 nan 8.150 nan 0.000 0.490 67 H N -1.617 117.400 119.070 -0.088 0.000 3.012 67 H HA 0.855 5.411 4.556 -0.000 0.000 0.367 67 H C -0.796 174.453 175.328 -0.132 0.000 1.211 67 H CA -0.297 55.662 56.048 -0.149 0.000 1.139 67 H CB 1.637 31.313 29.762 -0.144 0.000 1.838 67 H HN 0.597 nan 8.280 nan 0.000 0.550 68 T N 0.873 115.389 114.554 -0.062 0.000 2.853 68 T HA 0.202 4.552 4.350 -0.000 0.000 0.311 68 T C -1.254 173.429 174.700 -0.028 0.000 1.307 68 T CA -0.970 61.094 62.100 -0.060 0.000 1.019 68 T CB 1.260 70.068 68.868 -0.100 0.000 1.264 68 T HN 0.695 nan 8.240 nan 0.000 0.497 69 E N 2.611 122.827 120.200 0.028 0.000 2.465 69 E HA 0.314 4.663 4.350 -0.000 0.000 0.260 69 E C -0.422 176.241 176.600 0.104 0.000 0.980 69 E CA 0.351 56.790 56.400 0.065 0.000 0.927 69 E CB 0.083 29.813 29.700 0.051 0.000 0.934 69 E HN 0.471 nan 8.360 nan 0.000 0.459 70 F N -1.366 118.439 119.950 -0.241 0.000 2.715 70 F HA 0.609 5.136 4.527 -0.000 0.000 0.318 70 F C -0.980 174.654 175.800 -0.277 0.000 1.141 70 F CA -1.676 56.117 58.000 -0.346 0.000 0.950 70 F CB 1.204 39.712 39.000 -0.821 0.000 1.374 70 F HN 0.015 nan 8.300 nan 0.000 0.477 71 T N 3.333 117.574 114.554 -0.521 0.000 2.930 71 T HA 0.444 4.794 4.350 -0.000 0.000 0.313 71 T C -2.966 171.422 174.700 -0.521 0.000 1.019 71 T CA -1.089 60.691 62.100 -0.532 0.000 1.004 71 T CB 1.361 70.118 68.868 -0.185 0.000 0.987 71 T HN 0.409 nan 8.240 nan 0.000 0.456 72 P HA 0.227 nan 4.420 nan 0.000 0.265 72 P C -0.034 177.289 177.300 0.038 0.000 1.193 72 P CA 0.011 62.962 63.100 -0.248 0.000 0.765 72 P CB 0.506 32.127 31.700 -0.131 0.000 0.823 73 T N -2.177 112.502 114.554 0.209 0.000 2.838 73 T HA 0.272 4.622 4.350 -0.000 0.000 0.292 73 T C 0.924 175.722 174.700 0.164 0.000 1.113 73 T CA -0.680 61.509 62.100 0.148 0.000 1.008 73 T CB 1.569 70.509 68.868 0.120 0.000 1.259 73 T HN 0.349 nan 8.240 nan 0.000 0.520 74 E N -0.189 120.074 120.200 0.104 0.000 2.204 74 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 74 E C 1.495 178.144 176.600 0.082 0.000 0.989 74 E CA 1.721 58.171 56.400 0.083 0.000 0.824 74 E CB -0.023 29.708 29.700 0.052 0.000 0.756 74 E HN 0.831 nan 8.360 nan 0.000 0.477 75 T N -2.689 111.916 114.554 0.086 0.000 2.955 75 T HA 0.095 4.445 4.350 -0.000 0.000 0.251 75 T C 0.397 175.136 174.700 0.064 0.000 1.002 75 T CA -0.512 61.625 62.100 0.062 0.000 0.970 75 T CB 0.231 69.122 68.868 0.037 0.000 1.091 75 T HN -0.139 nan 8.240 nan 0.000 0.495 76 D N 3.685 124.143 120.400 0.097 0.000 2.345 76 D HA 0.323 4.963 4.640 -0.000 0.000 0.247 76 D C 0.332 176.650 176.300 0.030 0.000 1.108 76 D CA 0.393 54.406 54.000 0.022 0.000 0.894 76 D CB 1.673 42.496 40.800 0.038 0.000 1.203 76 D HN 0.508 nan 8.370 nan 0.000 0.430 77 T N -0.420 114.059 114.554 -0.125 0.000 2.895 77 T HA 0.603 4.953 4.350 -0.000 0.000 0.283 77 T C -0.794 173.716 174.700 -0.317 0.000 1.014 77 T CA -0.663 61.442 62.100 0.008 0.000 1.037 77 T CB 0.774 69.730 68.868 0.145 0.000 1.006 77 T HN 0.222 nan 8.240 nan 0.000 0.468 78 Y N 0.479 121.022 120.300 0.406 0.000 2.442 78 Y HA 0.716 5.266 4.550 -0.000 0.000 0.344 78 Y C 0.195 176.198 175.900 0.172 0.000 0.976 78 Y CA -0.945 57.296 58.100 0.234 0.000 1.040 78 Y CB 2.422 40.966 38.460 0.141 0.000 1.228 78 Y HN 1.182 nan 8.280 nan 0.000 0.451 79 A N 1.106 123.965 122.820 0.064 0.000 2.587 79 A HA 0.737 5.057 4.320 -0.000 0.000 0.293 79 A C -1.747 175.766 177.584 -0.118 0.000 1.087 79 A CA -0.768 51.163 52.037 -0.178 0.000 0.692 79 A CB 1.337 19.889 19.000 -0.746 0.000 1.291 79 A HN 0.856 nan 8.150 nan 0.000 0.407 80 c N 0.992 119.517 118.600 -0.126 0.000 2.379 80 c HA 0.859 5.429 4.570 -0.000 0.000 0.323 80 c C -0.077 173.948 174.090 -0.109 0.000 1.262 80 c CA -0.481 55.791 56.329 -0.095 0.000 1.581 80 c CB 0.520 42.996 42.510 -0.056 0.000 2.221 80 c HN 0.938 nan 8.230 nan 0.000 0.497 81 R N 4.663 125.104 120.500 -0.098 0.000 2.439 81 R HA 0.757 5.097 4.340 -0.000 0.000 0.310 81 R C -1.844 174.407 176.300 -0.082 0.000 0.955 81 R CA -0.352 55.694 56.100 -0.089 0.000 0.853 81 R CB 1.425 31.675 30.300 -0.083 0.000 1.171 81 R HN 0.639 nan 8.270 nan 0.000 0.449 82 V N 4.908 124.775 119.914 -0.078 0.000 2.409 82 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 82 V C -0.404 175.647 176.094 -0.071 0.000 1.020 82 V CA -0.781 61.459 62.300 -0.100 0.000 0.848 82 V CB 1.591 33.339 31.823 -0.125 0.000 0.990 82 V HN 0.694 nan 8.190 nan 0.000 0.430 83 K N 4.615 124.972 120.400 -0.072 0.000 2.235 83 K HA 0.558 4.878 4.320 -0.000 0.000 0.266 83 K C -1.019 175.582 176.600 0.001 0.000 0.980 83 K CA -0.496 55.772 56.287 -0.031 0.000 0.849 83 K CB 0.920 33.400 32.500 -0.033 0.000 1.098 83 K HN 0.944 nan 8.250 nan 0.000 0.445 84 H N 2.549 121.563 119.070 -0.094 0.000 3.037 84 H HA 0.105 4.661 4.556 -0.000 0.000 0.355 84 H C -0.526 174.790 175.328 -0.020 0.000 1.263 84 H CA -0.492 55.503 56.048 -0.088 0.000 1.129 84 H CB 2.128 31.800 29.762 -0.149 0.000 1.861 84 H HN 0.725 nan 8.280 nan 0.000 0.546 85 D N 1.025 121.126 120.400 -0.497 0.000 2.312 85 D HA -0.114 4.526 4.640 -0.000 0.000 0.211 85 D C 1.786 178.025 176.300 -0.102 0.000 0.964 85 D CA 1.359 55.206 54.000 -0.255 0.000 0.877 85 D CB 0.184 40.815 40.800 -0.281 0.000 0.924 85 D HN 0.520 nan 8.370 nan 0.000 0.515 86 S N -0.636 115.072 115.700 0.012 0.000 2.481 86 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 86 S C 1.008 175.673 174.600 0.110 0.000 0.996 86 S CA 0.211 58.502 58.200 0.152 0.000 0.942 86 S CB 0.031 63.422 63.200 0.320 0.000 0.768 86 S HN 0.084 nan 8.310 nan 0.000 0.520 87 M N 0.829 120.484 119.600 0.091 0.000 2.243 87 M HA 0.546 5.026 4.480 -0.000 0.000 0.324 87 M C 1.096 177.416 176.300 0.034 0.000 1.031 87 M CA -0.365 54.974 55.300 0.064 0.000 0.949 87 M CB 2.023 34.664 32.600 0.068 0.000 1.615 87 M HN 0.201 nan 8.290 nan 0.000 0.430 88 A N 3.235 126.071 122.820 0.028 0.000 1.908 88 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 88 A C 0.535 178.127 177.584 0.013 0.000 1.181 88 A CA 1.479 53.526 52.037 0.017 0.000 0.627 88 A CB -0.035 18.975 19.000 0.017 0.000 0.818 88 A HN 0.826 nan 8.150 nan 0.000 0.445 89 E N -1.010 119.199 120.200 0.016 0.000 2.312 89 E HA 0.450 4.800 4.350 -0.000 0.000 0.267 89 E C -2.841 173.765 176.600 0.010 0.000 0.894 89 E CA -2.562 53.844 56.400 0.011 0.000 0.773 89 E CB 1.269 30.977 29.700 0.013 0.000 1.241 89 E HN 0.022 nan 8.360 nan 0.000 0.432 90 P HA -0.019 nan 4.420 nan 0.000 0.266 90 P C -1.046 176.251 177.300 -0.006 0.000 1.195 90 P CA 0.097 63.192 63.100 -0.008 0.000 0.768 90 P CB 0.433 32.123 31.700 -0.017 0.000 0.838 91 K N 1.766 122.159 120.400 -0.012 0.000 2.211 91 K HA 0.368 4.688 4.320 -0.000 0.000 0.275 91 K C -0.764 175.819 176.600 -0.029 0.000 1.024 91 K CA -0.269 56.013 56.287 -0.008 0.000 0.887 91 K CB 0.461 32.960 32.500 -0.002 0.000 1.084 91 K HN 0.337 nan 8.250 nan 0.000 0.463 92 T N 3.381 117.917 114.554 -0.029 0.000 2.770 92 T HA 0.327 4.677 4.350 -0.000 0.000 0.283 92 T C -1.009 173.644 174.700 -0.079 0.000 0.988 92 T CA -0.611 61.434 62.100 -0.092 0.000 0.957 92 T CB 1.140 69.934 68.868 -0.124 0.000 0.930 92 T HN 0.267 nan 8.240 nan 0.000 0.443 93 V N 4.523 124.376 119.914 -0.101 0.000 2.409 93 V HA 0.379 4.498 4.120 -0.000 0.000 0.291 93 V C -0.805 175.256 176.094 -0.056 0.000 1.020 93 V CA -1.116 61.181 62.300 -0.006 0.000 0.848 93 V CB 0.753 32.606 31.823 0.050 0.000 0.990 93 V HN 0.793 nan 8.190 nan 0.000 0.430 94 Y N 2.371 122.732 120.300 0.102 0.000 2.346 94 Y HA 0.195 4.745 4.550 -0.000 0.000 0.330 94 Y C 0.279 176.305 175.900 0.210 0.000 1.178 94 Y CA 0.068 58.256 58.100 0.147 0.000 1.331 94 Y CB 0.644 39.166 38.460 0.103 0.000 1.253 94 Y HN 0.783 nan 8.280 nan 0.000 0.529 95 W N 5.557 126.992 121.300 0.224 0.000 2.322 95 W HA 0.099 4.758 4.660 -0.000 0.000 0.328 95 W C -0.605 176.045 176.519 0.218 0.000 1.395 95 W CA -0.485 56.975 57.345 0.193 0.000 1.267 95 W CB 0.183 29.761 29.460 0.197 0.000 1.259 95 W HN 0.419 nan 8.180 nan 0.000 0.560 96 D N 6.022 126.181 120.400 -0.403 0.000 2.425 96 D HA 0.137 4.777 4.640 -0.000 0.000 0.240 96 D C 1.460 177.241 176.300 -0.866 0.000 1.080 96 D CA -0.614 53.059 54.000 -0.544 0.000 0.836 96 D CB 1.090 41.776 40.800 -0.189 0.000 1.125 96 D HN 0.658 nan 8.370 nan 0.000 0.525 97 R N 2.547 122.329 120.500 -1.197 0.000 2.211 97 R HA -0.131 4.208 4.340 -0.000 0.000 0.240 97 R C -0.088 176.086 176.300 -0.211 0.000 1.144 97 R CA 1.099 56.775 56.100 -0.707 0.000 0.992 97 R CB -0.063 29.925 30.300 -0.519 0.000 0.869 97 R HN 0.200 nan 8.270 nan 0.000 0.462 98 D N 0.069 120.353 120.400 -0.193 0.000 2.349 98 D HA 0.140 4.780 4.640 -0.000 0.000 0.224 98 D C 0.600 176.881 176.300 -0.031 0.000 1.029 98 D CA 0.772 54.726 54.000 -0.077 0.000 0.879 98 D CB 0.241 40.998 40.800 -0.072 0.000 0.906 98 D HN 0.340 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.589 119.600 -0.019 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.316 55.300 0.027 0.000 0.988 99 M CB 0.000 32.609 32.600 0.015 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411