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 3gmp_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHASMAEP 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 0.000 176.203 176.117 0.144 0.000 1.063 1 I CA 0.000 61.332 61.300 0.053 0.000 1.566 1 I CB 0.000 38.014 38.000 0.023 0.000 1.214 2 Q N 4.753 124.656 119.800 0.173 0.000 2.340 2 Q HA 0.450 4.777 4.340 -0.022 0.000 0.249 2 Q C -1.111 175.029 176.000 0.233 0.000 0.957 2 Q CA -0.288 55.670 55.803 0.259 0.000 0.882 2 Q CB 0.998 29.861 28.738 0.209 0.000 1.235 2 Q HN 0.362 nan 8.270 nan 0.000 0.439 3 K N 1.265 121.850 120.400 0.309 0.000 2.324 3 K HA 0.345 4.652 4.320 -0.022 0.000 0.253 3 K C -0.929 175.794 176.600 0.206 0.000 0.932 3 K CA -0.565 55.853 56.287 0.218 0.000 0.799 3 K CB 1.920 34.534 32.500 0.191 0.000 1.154 3 K HN 0.447 nan 8.250 nan 0.000 0.425 4 T N 4.722 119.359 114.554 0.138 0.000 2.870 4 T HA 0.144 4.481 4.350 -0.022 0.000 0.300 4 T C -2.167 172.558 174.700 0.043 0.000 0.989 4 T CA -1.140 61.011 62.100 0.085 0.000 1.139 4 T CB 0.297 69.213 68.868 0.080 0.000 0.920 4 T HN 0.348 nan 8.240 nan 0.000 0.537 5 P HA 0.091 nan 4.420 nan 0.000 0.268 5 P C -0.647 176.668 177.300 0.025 0.000 1.205 5 P CA -0.367 62.733 63.100 0.000 0.000 0.771 5 P CB 0.606 32.188 31.700 -0.196 0.000 0.858 6 Q N 2.185 122.017 119.800 0.053 0.000 2.245 6 Q HA 0.588 4.915 4.340 -0.022 0.000 0.256 6 Q C -1.239 174.781 176.000 0.032 0.000 0.942 6 Q CA -0.695 55.132 55.803 0.039 0.000 0.896 6 Q CB 0.798 29.558 28.738 0.037 0.000 1.272 6 Q HN 0.375 nan 8.270 nan 0.000 0.442 7 I N 3.190 123.789 120.570 0.048 0.000 2.478 7 I HA 0.307 4.464 4.170 -0.022 0.000 0.287 7 I C -0.894 175.296 176.117 0.121 0.000 1.042 7 I CA -0.596 60.743 61.300 0.066 0.000 1.067 7 I CB 2.144 40.168 38.000 0.041 0.000 1.233 7 I HN 0.618 nan 8.210 nan 0.000 0.431 8 Q N 5.064 124.984 119.800 0.200 0.000 2.353 8 Q HA 0.730 5.057 4.340 -0.022 0.000 0.268 8 Q C -1.365 174.862 176.000 0.379 0.000 1.045 8 Q CA -0.882 55.091 55.803 0.283 0.000 0.811 8 Q CB 3.588 32.496 28.738 0.285 0.000 1.305 8 Q HN 0.389 nan 8.270 nan 0.000 0.447 9 V N 3.153 123.288 119.914 0.369 0.000 2.531 9 V HA 0.622 4.729 4.120 -0.022 0.000 0.301 9 V C -1.292 175.053 176.094 0.418 0.000 1.034 9 V CA -0.802 61.652 62.300 0.257 0.000 0.865 9 V CB 0.725 32.656 31.823 0.181 0.000 0.995 9 V HN 0.742 nan 8.190 nan 0.000 0.424 10 Y N 1.168 121.496 120.300 0.047 0.000 2.624 10 Y HA 0.790 5.327 4.550 -0.023 0.000 0.334 10 Y C -0.412 175.458 175.900 -0.051 0.000 1.155 10 Y CA -1.350 56.811 58.100 0.101 0.000 1.046 10 Y CB 1.005 39.515 38.460 0.083 0.000 1.316 10 Y HN 0.379 nan 8.280 nan 0.000 0.457 11 S N 1.139 116.937 115.700 0.163 0.000 2.616 11 S HA 0.385 4.842 4.470 -0.022 0.000 0.277 11 S C 0.826 175.452 174.600 0.044 0.000 1.234 11 S CA -0.841 57.383 58.200 0.040 0.000 1.028 11 S CB 1.759 65.111 63.200 0.254 0.000 0.988 11 S HN 0.800 nan 8.310 nan 0.000 0.522 12 R N 1.024 121.477 120.500 -0.077 0.000 2.093 12 R HA 0.056 4.383 4.340 -0.022 0.000 0.224 12 R C 0.210 176.314 176.300 -0.326 0.000 1.101 12 R CA 1.551 57.507 56.100 -0.240 0.000 0.979 12 R CB -0.113 29.939 30.300 -0.413 0.000 0.877 12 R HN 0.715 nan 8.270 nan 0.000 0.441 13 H N -1.019 118.096 119.070 0.075 0.000 2.797 13 H HA 0.395 4.939 4.556 -0.021 0.000 0.362 13 H C -2.370 173.013 175.328 0.091 0.000 1.183 13 H CA -2.757 53.328 56.048 0.062 0.000 1.197 13 H CB 1.102 30.882 29.762 0.030 0.000 1.835 13 H HN -0.096 nan 8.280 nan 0.000 0.567 14 P HA 0.007 nan 4.420 nan 0.000 0.261 14 P C -2.420 174.980 177.300 0.167 0.000 1.183 14 P CA -0.756 62.442 63.100 0.163 0.000 0.761 14 P CB -0.279 31.489 31.700 0.112 0.000 0.785 15 P HA 0.148 nan 4.420 nan 0.000 0.281 15 P C -0.525 176.860 177.300 0.141 0.000 1.286 15 P CA 0.269 63.507 63.100 0.231 0.000 0.772 15 P CB 0.667 32.690 31.700 0.539 0.000 0.862 16 E N 3.706 123.938 120.200 0.054 0.000 2.199 16 E HA 0.197 4.534 4.350 -0.022 0.000 0.265 16 E C -0.457 176.143 176.600 0.001 0.000 0.882 16 E CA -0.844 55.575 56.400 0.031 0.000 0.759 16 E CB 0.886 30.592 29.700 0.010 0.000 1.148 16 E HN 0.278 nan 8.360 nan 0.000 0.412 17 N N 2.226 120.941 118.700 0.026 0.000 2.412 17 N HA 0.057 4.784 4.740 -0.022 0.000 0.254 17 N C 0.816 176.319 175.510 -0.012 0.000 1.232 17 N CA 1.568 54.630 53.050 0.020 0.000 0.880 17 N CB 1.130 39.643 38.487 0.043 0.000 1.076 17 N HN 0.905 nan 8.380 nan 0.000 0.458 18 G N 1.194 109.977 108.800 -0.029 0.000 2.179 18 G HA2 -0.308 3.639 3.960 -0.022 0.000 0.260 18 G HA3 -0.308 3.639 3.960 -0.022 0.000 0.260 18 G C 0.233 175.095 174.900 -0.063 0.000 0.977 18 G CA 0.596 45.675 45.100 -0.034 0.000 0.641 18 G HN 0.646 nan 8.290 nan 0.000 0.533 19 K N 1.420 121.763 120.400 -0.095 0.000 2.293 19 K HA 0.590 4.897 4.320 -0.022 0.000 0.267 19 K C -2.460 174.040 176.600 -0.166 0.000 1.010 19 K CA -2.270 53.953 56.287 -0.106 0.000 0.875 19 K CB 1.512 33.961 32.500 -0.085 0.000 1.106 19 K HN -0.015 nan 8.250 nan 0.000 0.450 20 P HA 0.015 nan 4.420 nan 0.000 0.265 20 P C -1.011 176.213 177.300 -0.126 0.000 1.187 20 P CA 0.013 63.033 63.100 -0.134 0.000 0.766 20 P CB 0.571 32.230 31.700 -0.070 0.000 0.820 21 N N 1.786 120.418 118.700 -0.114 0.000 3.364 21 N HA 0.476 5.203 4.740 -0.022 0.000 0.294 21 N C -1.765 173.891 175.510 0.243 0.000 1.562 21 N CA -0.514 52.567 53.050 0.051 0.000 0.862 21 N CB 1.096 39.492 38.487 -0.152 0.000 1.691 21 N HN 0.109 nan 8.380 nan 0.000 0.572 22 I N 1.577 122.337 120.570 0.316 0.000 2.499 22 I HA 0.371 4.528 4.170 -0.022 0.000 0.288 22 I C -0.934 175.137 176.117 -0.076 0.000 1.048 22 I CA -0.814 60.582 61.300 0.160 0.000 1.062 22 I CB 2.238 40.266 38.000 0.048 0.000 1.238 22 I HN 0.324 nan 8.210 nan 0.000 0.426 23 L N 7.354 128.284 121.223 -0.488 0.000 2.296 23 L HA 0.526 4.853 4.340 -0.022 0.000 0.286 23 L C -0.584 175.935 176.870 -0.583 0.000 1.023 23 L CA -0.098 54.152 54.840 -0.984 0.000 0.812 23 L CB 0.931 41.904 42.059 -1.810 0.000 1.223 23 L HN 0.470 nan 8.230 nan 0.000 0.421 24 N N 3.307 121.617 118.700 -0.650 0.000 2.456 24 N HA 0.384 5.111 4.740 -0.022 0.000 0.296 24 N C -1.231 173.966 175.510 -0.522 0.000 1.102 24 N CA -0.329 52.351 53.050 -0.617 0.000 0.924 24 N CB 1.836 39.676 38.487 -1.078 0.000 1.186 24 N HN 0.607 nan 8.380 nan 0.000 0.492 25 c N 3.422 121.884 118.600 -0.229 0.000 2.344 25 c HA 0.403 4.960 4.570 -0.022 0.000 0.326 25 c C -1.052 173.122 174.090 0.140 0.000 1.201 25 c CA -0.771 55.530 56.329 -0.046 0.000 1.410 25 c CB -1.283 41.194 42.510 -0.055 0.000 2.070 25 c HN 0.659 nan 8.230 nan 0.000 0.445 26 Y N 5.650 126.024 120.300 0.124 0.000 2.335 26 Y HA 0.668 5.206 4.550 -0.020 0.000 0.339 26 Y C -0.530 175.481 175.900 0.185 0.000 0.987 26 Y CA -0.538 57.683 58.100 0.203 0.000 1.140 26 Y CB 1.282 39.946 38.460 0.340 0.000 1.173 26 Y HN 0.535 nan 8.280 nan 0.000 0.486 27 V N 6.548 126.453 119.914 -0.014 0.000 2.448 27 V HA 0.601 4.708 4.120 -0.022 0.000 0.295 27 V C -0.189 175.926 176.094 0.034 0.000 1.025 27 V CA -0.394 61.905 62.300 -0.001 0.000 0.859 27 V CB 1.507 33.343 31.823 0.021 0.000 0.988 27 V HN 0.901 nan 8.190 nan 0.000 0.431 28 T N 0.932 115.506 114.554 0.033 0.000 2.865 28 T HA 0.565 4.902 4.350 -0.022 0.000 0.294 28 T C -0.309 174.483 174.700 0.153 0.000 1.119 28 T CA -0.590 61.518 62.100 0.014 0.000 1.007 28 T CB 2.021 70.751 68.868 -0.230 0.000 1.225 28 T HN 0.429 nan 8.240 nan 0.000 0.515 29 Q N -0.606 119.217 119.800 0.038 0.000 2.503 29 Q HA -0.136 4.190 4.340 -0.022 0.000 0.267 29 Q C -0.542 175.526 176.000 0.112 0.000 1.030 29 Q CA 0.774 56.607 55.803 0.050 0.000 1.041 29 Q CB -2.429 26.343 28.738 0.058 0.000 1.406 29 Q HN 0.824 nan 8.270 nan 0.000 0.524 30 F N -1.137 118.860 119.950 0.078 0.000 2.483 30 F HA 0.822 5.330 4.527 -0.031 0.000 0.329 30 F C 0.039 176.012 175.800 0.288 0.000 1.064 30 F CA -1.272 56.734 58.000 0.012 0.000 0.986 30 F CB 1.312 40.102 39.000 -0.349 0.000 1.218 30 F HN 0.062 nan 8.300 nan 0.000 0.484 31 H N 1.192 120.501 119.070 0.398 0.000 3.129 31 H HA 0.414 4.960 4.556 -0.016 0.000 0.342 31 H C -3.138 172.473 175.328 0.470 0.000 1.092 31 H CA -1.591 54.718 56.048 0.436 0.000 1.310 31 H CB 2.718 32.659 29.762 0.298 0.000 1.932 31 H HN 0.517 nan 8.280 nan 0.000 0.507 32 P HA 0.168 nan 4.420 nan 0.000 0.279 32 P C -2.298 174.937 177.300 -0.109 0.000 1.282 32 P CA -1.380 61.423 63.100 -0.494 0.000 0.788 32 P CB 0.922 32.396 31.700 -0.378 0.000 1.139 33 P HA -0.097 nan 4.420 nan 0.000 0.229 33 P C 0.681 177.956 177.300 -0.042 0.000 1.160 33 P CA 1.060 63.825 63.100 -0.559 0.000 0.777 33 P CB -0.246 30.616 31.700 -1.396 0.000 0.814 34 H N 0.914 119.919 119.070 -0.109 0.000 2.929 34 H HA 0.320 4.867 4.556 -0.014 0.000 0.317 34 H C -0.489 174.821 175.328 -0.031 0.000 1.031 34 H CA 0.375 56.375 56.048 -0.080 0.000 1.466 34 H CB 0.141 29.832 29.762 -0.118 0.000 1.482 34 H HN 0.039 nan 8.280 nan 0.000 0.561 35 I N 4.113 124.288 120.570 -0.659 0.000 2.984 35 I HA 0.194 4.351 4.170 -0.022 0.000 0.303 35 I C -1.393 174.454 176.117 -0.449 0.000 1.381 35 I CA -0.610 60.422 61.300 -0.446 0.000 0.988 35 I CB 2.454 40.154 38.000 -0.499 0.000 1.307 35 I HN 0.622 nan 8.210 nan 0.000 0.460 36 E N 6.365 126.389 120.200 -0.292 0.000 2.199 36 E HA 0.608 4.945 4.350 -0.022 0.000 0.265 36 E C -1.396 175.108 176.600 -0.159 0.000 0.882 36 E CA -0.587 55.693 56.400 -0.200 0.000 0.759 36 E CB 2.776 32.396 29.700 -0.133 0.000 1.148 36 E HN 0.353 nan 8.360 nan 0.000 0.412 37 I N 2.361 122.852 120.570 -0.132 0.000 2.498 37 I HA 0.252 4.409 4.170 -0.022 0.000 0.290 37 I C -0.534 175.532 176.117 -0.084 0.000 1.032 37 I CA -0.571 60.663 61.300 -0.110 0.000 1.073 37 I CB 1.888 39.827 38.000 -0.103 0.000 1.251 37 I HN 0.339 nan 8.210 nan 0.000 0.426 38 Q N 6.067 125.820 119.800 -0.078 0.000 2.375 38 Q HA 0.655 4.982 4.340 -0.022 0.000 0.271 38 Q C -1.255 174.699 176.000 -0.078 0.000 1.074 38 Q CA -0.854 54.907 55.803 -0.070 0.000 0.808 38 Q CB 3.414 32.116 28.738 -0.059 0.000 1.327 38 Q HN 0.533 nan 8.270 nan 0.000 0.441 39 M N 2.659 122.213 119.600 -0.076 0.000 2.404 39 M HA 0.534 5.001 4.480 -0.022 0.000 0.338 39 M C -0.948 175.318 176.300 -0.057 0.000 1.150 39 M CA -0.539 54.713 55.300 -0.081 0.000 1.016 39 M CB 1.222 33.762 32.600 -0.100 0.000 1.672 39 M HN 0.327 nan 8.290 nan 0.000 0.448 40 L N 2.222 123.408 121.223 -0.061 0.000 2.362 40 L HA 0.612 4.939 4.340 -0.022 0.000 0.271 40 L C -0.526 176.314 176.870 -0.050 0.000 1.002 40 L CA -0.799 54.004 54.840 -0.061 0.000 0.818 40 L CB 2.087 44.081 42.059 -0.109 0.000 1.298 40 L HN 0.649 nan 8.230 nan 0.000 0.420 41 K N 3.227 123.584 120.400 -0.072 0.000 2.450 41 K HA 0.294 4.601 4.320 -0.022 0.000 0.257 41 K C -0.385 176.121 176.600 -0.157 0.000 0.953 41 K CA -0.494 55.658 56.287 -0.224 0.000 0.844 41 K CB 0.793 33.220 32.500 -0.120 0.000 1.103 41 K HN 0.649 nan 8.250 nan 0.000 0.429 42 N N 3.197 121.795 118.700 -0.170 0.000 2.716 42 N HA -0.224 4.503 4.740 -0.022 0.000 0.250 42 N C 0.493 176.009 175.510 0.010 0.000 1.033 42 N CA 1.487 54.510 53.050 -0.044 0.000 0.727 42 N CB -1.280 37.177 38.487 -0.050 0.000 0.950 42 N HN 1.116 nan 8.380 nan 0.000 0.541 43 G N -1.441 107.380 108.800 0.034 0.000 2.184 43 G HA2 -0.355 3.592 3.960 -0.022 0.000 0.264 43 G HA3 -0.355 3.592 3.960 -0.022 0.000 0.264 43 G C -0.012 174.894 174.900 0.011 0.000 0.975 43 G CA 0.969 46.101 45.100 0.053 0.000 0.642 43 G HN 0.551 nan 8.290 nan 0.000 0.536 44 K N 0.114 120.507 120.400 -0.010 0.000 2.259 44 K HA 0.457 4.764 4.320 -0.022 0.000 0.252 44 K C 0.218 176.806 176.600 -0.019 0.000 0.936 44 K CA -0.908 55.372 56.287 -0.011 0.000 0.810 44 K CB 1.869 34.364 32.500 -0.008 0.000 1.143 44 K HN 0.132 nan 8.250 nan 0.000 0.427 45 K N 3.280 123.669 120.400 -0.018 0.000 2.472 45 K HA 0.037 4.344 4.320 -0.022 0.000 0.280 45 K C -0.483 176.107 176.600 -0.016 0.000 1.028 45 K CA 0.081 56.355 56.287 -0.022 0.000 1.045 45 K CB 0.228 32.715 32.500 -0.022 0.000 0.902 45 K HN 0.473 nan 8.250 nan 0.000 0.478 46 I N 8.405 128.965 120.570 -0.017 0.000 2.416 46 I HA 0.081 4.238 4.170 -0.022 0.000 0.288 46 I C -1.106 174.999 176.117 -0.021 0.000 1.051 46 I CA -1.882 59.414 61.300 -0.006 0.000 1.375 46 I CB 1.393 39.396 38.000 0.005 0.000 1.407 46 I HN 0.690 nan 8.210 nan 0.000 0.516 47 P HA -0.068 nan 4.420 nan 0.000 0.217 47 P C 0.787 178.067 177.300 -0.034 0.000 1.154 47 P CA 1.096 64.183 63.100 -0.022 0.000 0.841 47 P CB 0.260 31.952 31.700 -0.013 0.000 0.788 48 K N -0.129 120.248 120.400 -0.038 0.000 2.520 48 K HA 0.184 4.491 4.320 -0.022 0.000 0.205 48 K C -0.045 176.498 176.600 -0.095 0.000 1.035 48 K CA -0.237 56.017 56.287 -0.054 0.000 1.188 48 K CB -0.431 32.043 32.500 -0.044 0.000 0.894 48 K HN -0.076 nan 8.250 nan 0.000 0.497 49 V N 2.306 122.157 119.914 -0.105 0.000 2.720 49 V HA -0.089 4.018 4.120 -0.022 0.000 0.307 49 V C 0.673 176.651 176.094 -0.193 0.000 1.071 49 V CA 0.466 62.669 62.300 -0.162 0.000 1.199 49 V CB 0.466 32.214 31.823 -0.126 0.000 0.900 49 V HN 0.276 nan 8.190 nan 0.000 0.494 50 E N 4.534 124.530 120.200 -0.340 0.000 2.191 50 E HA 0.534 4.871 4.350 -0.022 0.000 0.274 50 E C -0.738 175.770 176.600 -0.153 0.000 0.948 50 E CA -0.640 55.597 56.400 -0.272 0.000 0.802 50 E CB 1.921 31.396 29.700 -0.375 0.000 1.137 50 E HN 0.470 nan 8.360 nan 0.000 0.397 51 M N 1.097 120.680 119.600 -0.029 0.000 2.465 51 M HA 0.249 4.716 4.480 -0.022 0.000 0.316 51 M C 0.356 176.710 176.300 0.089 0.000 1.121 51 M CA -0.862 54.463 55.300 0.041 0.000 0.934 51 M CB 1.647 34.261 32.600 0.024 0.000 1.692 51 M HN 0.442 nan 8.290 nan 0.000 0.444 52 S N 0.659 116.437 115.700 0.131 0.000 2.608 52 S HA 0.249 4.706 4.470 -0.022 0.000 0.261 52 S C -0.199 174.459 174.600 0.097 0.000 1.314 52 S CA -0.612 57.665 58.200 0.127 0.000 0.992 52 S CB 0.549 63.852 63.200 0.172 0.000 0.935 52 S HN 0.595 nan 8.310 nan 0.000 0.564 53 D N 0.887 121.334 120.400 0.078 0.000 2.399 53 D HA 0.102 4.729 4.640 -0.022 0.000 0.241 53 D C 0.234 176.565 176.300 0.053 0.000 1.133 53 D CA 0.217 54.251 54.000 0.057 0.000 0.890 53 D CB 0.348 41.172 40.800 0.040 0.000 1.201 53 D HN 0.596 nan 8.370 nan 0.000 0.432 54 M N 1.357 120.991 119.600 0.057 0.000 2.245 54 M HA 0.051 4.518 4.480 -0.022 0.000 0.344 54 M C 0.303 176.588 176.300 -0.024 0.000 1.170 54 M CA 0.831 56.162 55.300 0.052 0.000 1.135 54 M CB 0.533 33.203 32.600 0.117 0.000 1.574 54 M HN 0.298 nan 8.290 nan 0.000 0.452 55 S N 2.734 118.288 115.700 -0.244 0.000 2.776 55 S HA 0.874 5.331 4.470 -0.022 0.000 0.292 55 S C -1.631 172.639 174.600 -0.551 0.000 1.187 55 S CA -0.813 57.129 58.200 -0.430 0.000 0.834 55 S CB 1.235 64.063 63.200 -0.620 0.000 1.199 55 S HN 0.604 nan 8.310 nan 0.000 0.514 56 F N -0.437 119.208 119.950 -0.509 0.000 2.626 56 F HA 0.863 5.378 4.527 -0.020 0.000 0.311 56 F C -0.292 175.455 175.800 -0.089 0.000 1.088 56 F CA -0.834 56.916 58.000 -0.418 0.000 0.949 56 F CB 0.997 39.585 39.000 -0.685 0.000 1.322 56 F HN 0.393 nan 8.300 nan 0.000 0.461 57 S N 0.733 116.582 115.700 0.248 0.000 2.713 57 S HA 0.287 4.743 4.470 -0.022 0.000 0.277 57 S C 1.037 175.599 174.600 -0.062 0.000 1.168 57 S CA -0.790 57.485 58.200 0.126 0.000 0.994 57 S CB 1.438 64.694 63.200 0.093 0.000 1.054 57 S HN 0.826 nan 8.310 nan 0.000 0.555 58 K N 0.936 121.246 120.400 -0.151 0.000 2.113 58 K HA -0.196 4.111 4.320 -0.022 0.000 0.208 58 K C 0.940 177.289 176.600 -0.417 0.000 1.047 58 K CA 1.899 58.007 56.287 -0.298 0.000 0.928 58 K CB -0.295 32.093 32.500 -0.186 0.000 0.716 58 K HN 0.680 nan 8.250 nan 0.000 0.446 59 D N -1.839 118.436 120.400 -0.210 0.000 2.336 59 D HA -0.138 4.489 4.640 -0.022 0.000 0.229 59 D C -0.147 176.162 176.300 0.015 0.000 1.061 59 D CA 0.231 54.172 54.000 -0.097 0.000 0.875 59 D CB -0.500 40.301 40.800 0.002 0.000 0.904 59 D HN 0.480 nan 8.370 nan 0.000 0.525 60 W N -0.115 121.144 121.300 -0.068 0.000 1.628 60 W HA -0.296 4.352 4.660 -0.021 0.000 0.245 60 W C 0.509 176.767 176.519 -0.435 0.000 0.995 60 W CA 0.593 57.762 57.345 -0.293 0.000 0.424 60 W CB -2.486 26.761 29.460 -0.355 0.000 2.004 60 W HN 0.210 nan 8.180 nan 0.000 1.271 61 S N 0.702 116.359 115.700 -0.072 0.000 2.585 61 S HA 0.592 5.049 4.470 -0.022 0.000 0.273 61 S C -0.168 174.283 174.600 -0.249 0.000 1.339 61 S CA -0.619 57.511 58.200 -0.118 0.000 1.028 61 S CB 0.893 64.088 63.200 -0.009 0.000 0.906 61 S HN 0.068 nan 8.310 nan 0.000 0.528 62 F N 1.482 121.231 119.950 -0.336 0.000 2.370 62 F HA 0.566 5.083 4.527 -0.016 0.000 0.324 62 F C 0.232 175.660 175.800 -0.620 0.000 1.116 62 F CA -0.454 57.221 58.000 -0.542 0.000 1.123 62 F CB 0.859 39.327 39.000 -0.888 0.000 1.238 62 F HN 0.773 nan 8.300 nan 0.000 0.536 63 Y N 0.527 120.757 120.300 -0.118 0.000 2.571 63 Y HA 0.813 5.354 4.550 -0.015 0.000 0.341 63 Y C -1.655 174.370 175.900 0.210 0.000 1.076 63 Y CA -1.945 56.158 58.100 0.006 0.000 1.029 63 Y CB 1.348 39.767 38.460 -0.070 0.000 1.308 63 Y HN 0.616 nan 8.280 nan 0.000 0.461 64 I N 2.732 123.578 120.570 0.459 0.000 2.841 64 I HA 0.556 4.713 4.170 -0.022 0.000 0.298 64 I C -2.261 174.105 176.117 0.415 0.000 1.304 64 I CA -1.198 60.335 61.300 0.387 0.000 1.019 64 I CB 2.268 40.438 38.000 0.283 0.000 1.282 64 I HN 0.818 nan 8.210 nan 0.000 0.432 65 L N 6.787 128.242 121.223 0.386 0.000 2.333 65 L HA 0.882 5.209 4.340 -0.022 0.000 0.280 65 L C -0.643 176.351 176.870 0.207 0.000 1.004 65 L CA -0.030 55.020 54.840 0.350 0.000 0.820 65 L CB 1.351 43.593 42.059 0.304 0.000 1.247 65 L HN 0.654 nan 8.230 nan 0.000 0.416 66 A N 4.502 127.403 122.820 0.135 0.000 2.320 66 A HA 0.841 5.148 4.320 -0.022 0.000 0.334 66 A C -1.079 176.533 177.584 0.047 0.000 1.147 66 A CA -0.355 51.713 52.037 0.051 0.000 0.820 66 A CB 0.646 19.637 19.000 -0.015 0.000 1.218 66 A HN 0.952 nan 8.150 nan 0.000 0.482 67 H N -0.650 118.359 119.070 -0.101 0.000 3.046 67 H HA 0.786 5.329 4.556 -0.022 0.000 0.361 67 H C -1.784 173.463 175.328 -0.134 0.000 1.235 67 H CA -0.163 55.789 56.048 -0.160 0.000 1.146 67 H CB 1.457 31.127 29.762 -0.154 0.000 1.859 67 H HN 0.703 nan 8.280 nan 0.000 0.548 68 T N 0.794 115.256 114.554 -0.152 0.000 2.923 68 T HA 0.242 4.579 4.350 -0.022 0.000 0.311 68 T C -1.099 173.575 174.700 -0.042 0.000 1.183 68 T CA -0.650 61.357 62.100 -0.155 0.000 1.020 68 T CB 1.699 70.477 68.868 -0.149 0.000 1.165 68 T HN 0.681 nan 8.240 nan 0.000 0.482 69 E N 2.181 122.391 120.200 0.017 0.000 2.392 69 E HA 0.475 4.812 4.350 -0.022 0.000 0.264 69 E C -0.617 176.075 176.600 0.152 0.000 1.024 69 E CA -0.030 56.425 56.400 0.092 0.000 0.903 69 E CB 0.456 30.194 29.700 0.063 0.000 0.963 69 E HN 0.447 nan 8.360 nan 0.000 0.432 70 F N -1.458 118.398 119.950 -0.157 0.000 2.686 70 F HA 0.513 5.027 4.527 -0.020 0.000 0.311 70 F C -1.283 174.415 175.800 -0.170 0.000 1.128 70 F CA -1.208 56.662 58.000 -0.217 0.000 0.946 70 F CB 1.291 39.958 39.000 -0.554 0.000 1.336 70 F HN 0.097 nan 8.300 nan 0.000 0.457 71 T N 3.626 117.979 114.554 -0.335 0.000 2.892 71 T HA 0.494 4.831 4.350 -0.022 0.000 0.311 71 T C -2.932 171.559 174.700 -0.349 0.000 1.033 71 T CA -1.120 60.733 62.100 -0.412 0.000 0.991 71 T CB 1.400 70.189 68.868 -0.132 0.000 0.981 71 T HN 0.391 nan 8.240 nan 0.000 0.457 72 P HA 0.414 nan 4.420 nan 0.000 0.274 72 P C -0.168 177.180 177.300 0.082 0.000 1.231 72 P CA -0.172 62.878 63.100 -0.083 0.000 0.790 72 P CB 0.722 32.425 31.700 0.005 0.000 0.951 73 T N -2.435 112.250 114.554 0.218 0.000 2.762 73 T HA 0.307 4.644 4.350 -0.022 0.000 0.301 73 T C 0.081 174.884 174.700 0.172 0.000 1.299 73 T CA -0.696 61.491 62.100 0.145 0.000 1.005 73 T CB 1.177 70.110 68.868 0.108 0.000 1.377 73 T HN 0.145 nan 8.240 nan 0.000 0.504 74 E N 1.089 121.356 120.200 0.112 0.000 2.368 74 E HA 0.156 4.493 4.350 -0.022 0.000 0.188 74 E C 1.072 177.720 176.600 0.080 0.000 1.061 74 E CA 0.340 56.798 56.400 0.097 0.000 0.933 74 E CB -0.017 29.720 29.700 0.063 0.000 1.091 74 E HN 0.839 nan 8.360 nan 0.000 0.458 75 T N -3.254 111.353 114.554 0.088 0.000 3.091 75 T HA 0.194 4.531 4.350 -0.022 0.000 0.277 75 T C 0.143 174.882 174.700 0.065 0.000 0.996 75 T CA -0.512 61.627 62.100 0.064 0.000 0.897 75 T CB 0.645 69.540 68.868 0.046 0.000 1.109 75 T HN -0.207 nan 8.240 nan 0.000 0.534 76 D N 2.455 122.920 120.400 0.109 0.000 2.646 76 D HA 0.458 5.085 4.640 -0.022 0.000 0.245 76 D C -0.334 176.012 176.300 0.075 0.000 1.099 76 D CA -0.174 53.850 54.000 0.040 0.000 0.849 76 D CB 2.402 43.233 40.800 0.051 0.000 1.448 76 D HN 0.395 nan 8.370 nan 0.000 0.489 77 T N -1.247 113.273 114.554 -0.057 0.000 2.940 77 T HA 0.725 5.062 4.350 -0.022 0.000 0.288 77 T C -0.810 173.756 174.700 -0.224 0.000 1.033 77 T CA -0.533 61.627 62.100 0.101 0.000 1.033 77 T CB 1.194 70.207 68.868 0.242 0.000 1.079 77 T HN 0.258 nan 8.240 nan 0.000 0.496 78 Y N -0.417 120.107 120.300 0.373 0.000 2.492 78 Y HA 0.725 5.261 4.550 -0.022 0.000 0.346 78 Y C 0.156 176.053 175.900 -0.005 0.000 0.997 78 Y CA -0.897 57.292 58.100 0.148 0.000 1.025 78 Y CB 2.445 40.936 38.460 0.051 0.000 1.263 78 Y HN 1.218 nan 8.280 nan 0.000 0.454 79 A N 0.700 123.458 122.820 -0.104 0.000 2.602 79 A HA 0.772 5.079 4.320 -0.022 0.000 0.290 79 A C -1.878 175.587 177.584 -0.198 0.000 1.114 79 A CA -0.765 51.064 52.037 -0.347 0.000 0.683 79 A CB 1.409 19.780 19.000 -1.049 0.000 1.281 79 A HN 0.835 nan 8.150 nan 0.000 0.416 80 c N 0.512 119.005 118.600 -0.179 0.000 2.431 80 c HA 0.839 5.396 4.570 -0.022 0.000 0.321 80 c C -0.234 173.793 174.090 -0.106 0.000 1.202 80 c CA -0.430 55.830 56.329 -0.115 0.000 1.398 80 c CB 0.457 42.926 42.510 -0.070 0.000 2.047 80 c HN 0.936 nan 8.230 nan 0.000 0.465 81 R N 4.493 124.936 120.500 -0.095 0.000 2.494 81 R HA 0.842 5.169 4.340 -0.022 0.000 0.305 81 R C -1.770 174.488 176.300 -0.071 0.000 0.959 81 R CA -0.357 55.699 56.100 -0.073 0.000 0.864 81 R CB 1.594 31.855 30.300 -0.064 0.000 1.159 81 R HN 0.611 nan 8.270 nan 0.000 0.446 82 V N 4.459 124.334 119.914 -0.064 0.000 2.588 82 V HA 0.408 4.515 4.120 -0.022 0.000 0.304 82 V C -0.685 175.372 176.094 -0.061 0.000 1.042 82 V CA -0.890 61.357 62.300 -0.088 0.000 0.877 82 V CB 2.033 33.787 31.823 -0.115 0.000 0.996 82 V HN 0.748 nan 8.190 nan 0.000 0.425 83 K N 4.115 124.475 120.400 -0.067 0.000 2.244 83 K HA 0.618 4.925 4.320 -0.022 0.000 0.260 83 K C -0.965 175.632 176.600 -0.005 0.000 0.951 83 K CA -0.689 55.580 56.287 -0.030 0.000 0.826 83 K CB 1.673 34.152 32.500 -0.035 0.000 1.108 83 K HN 0.805 nan 8.250 nan 0.000 0.433 84 H N 0.493 119.509 119.070 -0.090 0.000 3.046 84 H HA 0.224 4.767 4.556 -0.021 0.000 0.361 84 H C -0.107 175.210 175.328 -0.018 0.000 1.235 84 H CA -0.197 55.799 56.048 -0.085 0.000 1.146 84 H CB 2.244 31.930 29.762 -0.128 0.000 1.859 84 H HN 0.654 nan 8.280 nan 0.000 0.548 85 A N 2.037 124.549 122.820 -0.513 0.000 2.070 85 A HA -0.154 4.153 4.320 -0.022 0.000 0.220 85 A C 2.072 179.604 177.584 -0.088 0.000 1.159 85 A CA 1.786 53.675 52.037 -0.247 0.000 0.656 85 A CB -0.646 18.199 19.000 -0.260 0.000 0.800 85 A HN 0.664 nan 8.150 nan 0.000 0.453 86 S N -1.329 114.399 115.700 0.047 0.000 2.515 86 S HA 0.177 4.634 4.470 -0.022 0.000 0.231 86 S C 0.631 175.309 174.600 0.131 0.000 0.987 86 S CA 0.413 58.728 58.200 0.193 0.000 0.936 86 S CB -0.373 63.058 63.200 0.384 0.000 0.766 86 S HN 0.473 nan 8.310 nan 0.000 0.528 87 M N 0.147 119.808 119.600 0.103 0.000 2.464 87 M HA 0.585 5.052 4.480 -0.022 0.000 0.308 87 M C 0.738 177.062 176.300 0.040 0.000 1.127 87 M CA -0.388 54.954 55.300 0.070 0.000 0.913 87 M CB 2.195 34.839 32.600 0.073 0.000 1.689 87 M HN 0.080 nan 8.290 nan 0.000 0.445 88 A N 1.251 124.090 122.820 0.032 0.000 2.016 88 A HA 0.103 4.410 4.320 -0.022 0.000 0.217 88 A C 0.535 178.129 177.584 0.017 0.000 1.162 88 A CA 1.096 53.146 52.037 0.020 0.000 0.662 88 A CB 0.174 19.185 19.000 0.019 0.000 0.812 88 A HN 0.755 nan 8.150 nan 0.000 0.450 89 E N -0.468 119.745 120.200 0.022 0.000 2.312 89 E HA 0.446 4.783 4.350 -0.022 0.000 0.267 89 E C -2.927 173.684 176.600 0.020 0.000 0.894 89 E CA -2.371 54.040 56.400 0.019 0.000 0.773 89 E CB 0.769 30.482 29.700 0.021 0.000 1.241 89 E HN -0.018 nan 8.360 nan 0.000 0.432 90 P HA 0.053 nan 4.420 nan 0.000 0.269 90 P C -0.504 176.805 177.300 0.014 0.000 1.209 90 P CA 0.070 63.174 63.100 0.007 0.000 0.776 90 P CB 0.622 32.322 31.700 -0.000 0.000 0.876 91 K N 1.422 121.827 120.400 0.008 0.000 2.206 91 K HA 0.448 4.755 4.320 -0.022 0.000 0.264 91 K C -0.987 175.619 176.600 0.009 0.000 0.967 91 K CA -0.334 55.964 56.287 0.018 0.000 0.844 91 K CB 0.747 33.256 32.500 0.015 0.000 1.099 91 K HN 0.352 nan 8.250 nan 0.000 0.441 92 T N 2.645 117.218 114.554 0.032 0.000 2.807 92 T HA 0.357 4.694 4.350 -0.022 0.000 0.279 92 T C -1.075 173.654 174.700 0.049 0.000 0.993 92 T CA -0.597 61.510 62.100 0.012 0.000 0.970 92 T CB 1.555 70.443 68.868 0.033 0.000 0.950 92 T HN 0.287 nan 8.240 nan 0.000 0.441 93 V N 3.871 123.785 119.914 0.001 0.000 2.444 93 V HA 0.375 4.482 4.120 -0.022 0.000 0.294 93 V C -1.020 175.088 176.094 0.023 0.000 1.022 93 V CA -0.975 61.367 62.300 0.070 0.000 0.850 93 V CB 0.923 32.792 31.823 0.077 0.000 0.992 93 V HN 0.798 nan 8.190 nan 0.000 0.426 94 Y N 2.654 123.019 120.300 0.109 0.000 2.309 94 Y HA 0.240 4.777 4.550 -0.021 0.000 0.327 94 Y C 0.232 176.270 175.900 0.230 0.000 1.172 94 Y CA -0.068 58.126 58.100 0.157 0.000 1.280 94 Y CB 0.705 39.235 38.460 0.116 0.000 1.234 94 Y HN 0.764 nan 8.280 nan 0.000 0.512 95 W N 5.644 127.042 121.300 0.163 0.000 2.295 95 W HA 0.018 4.665 4.660 -0.022 0.000 0.335 95 W C 0.877 177.514 176.519 0.196 0.000 1.351 95 W CA -0.848 56.590 57.345 0.155 0.000 1.273 95 W CB 0.413 29.965 29.460 0.154 0.000 1.214 95 W HN 0.657 nan 8.180 nan 0.000 0.563 96 D N 4.515 124.796 120.400 -0.199 0.000 2.336 96 D HA -0.096 4.531 4.640 -0.022 0.000 0.229 96 D C 0.851 176.784 176.300 -0.612 0.000 1.061 96 D CA 0.213 54.043 54.000 -0.285 0.000 0.875 96 D CB -0.194 40.534 40.800 -0.121 0.000 0.904 96 D HN 0.698 nan 8.370 nan 0.000 0.525 97 R N -1.343 118.257 120.500 -1.500 0.000 3.954 97 R HA -0.168 4.159 4.340 -0.022 0.000 0.422 97 R C -0.143 175.584 176.300 -0.955 0.000 1.091 97 R CA 1.413 56.401 56.100 -1.853 0.000 1.168 97 R CB -1.971 27.874 30.300 -0.758 0.000 1.752 97 R HN 0.229 nan 8.270 nan 0.000 0.547 98 D N -0.513 119.540 120.400 -0.579 0.000 2.602 98 D HA 0.225 4.852 4.640 -0.022 0.000 0.284 98 D C 0.973 177.342 176.300 0.115 0.000 1.065 98 D CA 0.377 54.304 54.000 -0.121 0.000 0.923 98 D CB 0.128 40.873 40.800 -0.092 0.000 1.373 98 D HN 0.064 nan 8.370 nan 0.000 0.492 99 M N 0.000 119.708 119.600 0.180 0.000 2.572 99 M HA 0.000 4.467 4.480 -0.022 0.000 0.227 99 M CA 0.000 55.496 55.300 0.326 0.000 0.988 99 M CB 0.000 32.794 32.600 0.324 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411