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 1ffn_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHDSMAE PKTVYWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.317 176.300 0.028 0.000 1.140 0 M CA 0.000 55.315 55.300 0.024 0.000 0.988 0 M CB 0.000 32.607 32.600 0.012 0.000 1.302 1 I N 0.198 120.803 120.570 0.057 0.000 4.014 1 I HA 0.060 4.230 4.170 0.000 0.000 0.339 1 I C 0.458 176.679 176.117 0.173 0.000 1.357 1 I CA -0.032 61.316 61.300 0.079 0.000 1.070 1 I CB 0.516 38.576 38.000 0.101 0.000 1.809 1 I HN 0.236 nan 8.210 nan 0.000 0.664 2 Q N 2.114 122.010 119.800 0.160 0.000 2.852 2 Q HA 0.636 4.976 4.340 0.000 0.000 0.262 2 Q C -0.604 175.510 176.000 0.191 0.000 1.051 2 Q CA -0.801 55.162 55.803 0.267 0.000 0.894 2 Q CB 2.546 31.448 28.738 0.274 0.000 1.381 2 Q HN 0.112 nan 8.270 nan 0.000 0.501 3 K N 0.150 120.697 120.400 0.244 0.000 2.577 3 K HA 0.161 4.481 4.320 0.000 0.000 0.267 3 K C -1.436 175.268 176.600 0.174 0.000 0.979 3 K CA -0.126 56.258 56.287 0.163 0.000 0.942 3 K CB 1.660 34.233 32.500 0.123 0.000 1.343 3 K HN 0.662 nan 8.250 nan 0.000 0.436 4 T N 6.273 120.909 114.554 0.136 0.000 2.819 4 T HA 0.028 4.378 4.350 0.000 0.000 0.282 4 T C -2.186 172.579 174.700 0.109 0.000 1.013 4 T CA -0.066 62.107 62.100 0.121 0.000 1.159 4 T CB 0.135 69.055 68.868 0.087 0.000 1.007 4 T HN 0.389 nan 8.240 nan 0.000 0.514 5 P HA 0.280 nan 4.420 nan 0.000 0.279 5 P C -0.908 176.434 177.300 0.070 0.000 1.252 5 P CA -0.770 62.391 63.100 0.101 0.000 0.811 5 P CB 0.912 32.631 31.700 0.032 0.000 1.035 6 Q N 1.194 121.034 119.800 0.068 0.000 2.337 6 Q HA 0.603 4.943 4.340 0.000 0.000 0.266 6 Q C -0.227 175.794 176.000 0.034 0.000 1.023 6 Q CA -0.589 55.243 55.803 0.048 0.000 0.829 6 Q CB 2.197 30.960 28.738 0.042 0.000 1.306 6 Q HN 0.480 nan 8.270 nan 0.000 0.449 7 I N 1.029 121.632 120.570 0.055 0.000 2.608 7 I HA 0.409 4.579 4.170 0.000 0.000 0.295 7 I C -0.348 175.852 176.117 0.139 0.000 1.049 7 I CA -0.703 60.642 61.300 0.075 0.000 1.063 7 I CB 2.222 40.254 38.000 0.054 0.000 1.248 7 I HN 0.276 nan 8.210 nan 0.000 0.424 8 Q N 4.159 124.095 119.800 0.226 0.000 2.263 8 Q HA 0.492 4.832 4.340 0.000 0.000 0.266 8 Q C -1.620 174.651 176.000 0.451 0.000 1.002 8 Q CA -0.573 55.421 55.803 0.318 0.000 0.790 8 Q CB 3.447 32.378 28.738 0.322 0.000 1.272 8 Q HN 0.437 nan 8.270 nan 0.000 0.435 9 V N 4.171 124.321 119.914 0.393 0.000 2.435 9 V HA 0.640 4.760 4.120 0.000 0.000 0.290 9 V C -0.964 175.453 176.094 0.538 0.000 1.030 9 V CA -0.525 61.971 62.300 0.326 0.000 0.881 9 V CB 0.579 32.553 31.823 0.253 0.000 0.983 9 V HN 0.724 nan 8.190 nan 0.000 0.445 10 Y N 1.329 121.689 120.300 0.101 0.000 2.620 10 Y HA 0.643 5.193 4.550 0.000 0.000 0.331 10 Y C -0.288 175.575 175.900 -0.061 0.000 1.173 10 Y CA -1.316 56.885 58.100 0.169 0.000 1.076 10 Y CB 0.501 39.057 38.460 0.160 0.000 1.336 10 Y HN 0.604 nan 8.280 nan 0.000 0.459 11 S N 1.817 117.577 115.700 0.100 0.000 2.603 11 S HA 0.349 4.819 4.470 0.000 0.000 0.268 11 S C 0.949 175.563 174.600 0.024 0.000 1.317 11 S CA -0.221 57.954 58.200 -0.042 0.000 1.012 11 S CB 1.894 65.218 63.200 0.205 0.000 0.926 11 S HN 1.051 nan 8.310 nan 0.000 0.539 12 R N 0.606 121.055 120.500 -0.085 0.000 2.075 12 R HA 0.013 4.353 4.340 0.000 0.000 0.226 12 R C 0.160 176.297 176.300 -0.272 0.000 1.114 12 R CA 0.885 56.862 56.100 -0.206 0.000 0.972 12 R CB -0.091 30.006 30.300 -0.339 0.000 0.869 12 R HN 0.786 nan 8.270 nan 0.000 0.437 13 H N 0.272 119.393 119.070 0.084 0.000 2.616 13 H HA 0.329 4.885 4.556 0.000 0.000 0.353 13 H C -2.342 173.060 175.328 0.125 0.000 1.170 13 H CA -2.659 53.439 56.048 0.084 0.000 1.212 13 H CB 1.500 31.292 29.762 0.051 0.000 1.653 13 H HN 0.140 nan 8.280 nan 0.000 0.537 14 P HA 0.029 nan 4.420 nan 0.000 0.267 14 P C -2.482 174.941 177.300 0.205 0.000 1.205 14 P CA -1.068 62.155 63.100 0.205 0.000 0.765 14 P CB -0.190 31.597 31.700 0.145 0.000 0.828 15 P HA 0.110 nan 4.420 nan 0.000 0.264 15 P C -0.424 176.969 177.300 0.155 0.000 1.229 15 P CA 0.578 63.837 63.100 0.263 0.000 0.780 15 P CB 0.562 32.575 31.700 0.522 0.000 0.808 16 E N 3.077 123.325 120.200 0.079 0.000 2.182 16 E HA 0.193 4.543 4.350 0.000 0.000 0.258 16 E C -0.473 176.131 176.600 0.008 0.000 0.879 16 E CA -0.855 55.570 56.400 0.041 0.000 0.754 16 E CB 0.809 30.519 29.700 0.017 0.000 1.162 16 E HN 0.398 nan 8.360 nan 0.000 0.419 17 N N 1.173 119.889 118.700 0.028 0.000 2.356 17 N HA 0.071 4.811 4.740 0.000 0.000 0.252 17 N C 1.138 176.637 175.510 -0.018 0.000 1.241 17 N CA 1.571 54.627 53.050 0.010 0.000 0.861 17 N CB 0.523 39.034 38.487 0.039 0.000 1.075 17 N HN 0.820 nan 8.380 nan 0.000 0.461 18 G N 0.878 109.651 108.800 -0.045 0.000 2.299 18 G HA2 -0.344 3.616 3.960 0.000 0.000 0.237 18 G HA3 -0.344 3.616 3.960 0.000 0.000 0.237 18 G C 0.233 175.092 174.900 -0.069 0.000 1.027 18 G CA 0.183 45.256 45.100 -0.045 0.000 0.619 18 G HN 0.650 nan 8.290 nan 0.000 0.513 19 K N 2.133 122.486 120.400 -0.079 0.000 2.312 19 K HA 0.474 4.794 4.320 0.000 0.000 0.287 19 K C -2.341 174.178 176.600 -0.135 0.000 1.062 19 K CA -1.955 54.281 56.287 -0.084 0.000 0.934 19 K CB 0.906 33.370 32.500 -0.059 0.000 1.027 19 K HN 0.060 nan 8.250 nan 0.000 0.478 20 P HA -0.041 nan 4.420 nan 0.000 0.264 20 P C -0.816 176.426 177.300 -0.097 0.000 1.183 20 P CA 0.142 63.168 63.100 -0.122 0.000 0.763 20 P CB 0.568 32.231 31.700 -0.061 0.000 0.807 21 N N 2.148 120.782 118.700 -0.110 0.000 3.479 21 N HA 0.560 5.300 4.740 0.000 0.000 0.336 21 N C -1.381 174.240 175.510 0.186 0.000 1.623 21 N CA -0.528 52.556 53.050 0.056 0.000 0.759 21 N CB 1.238 39.732 38.487 0.012 0.000 2.016 21 N HN 0.134 nan 8.380 nan 0.000 0.637 22 I N 1.403 122.107 120.570 0.223 0.000 2.656 22 I HA 0.326 4.496 4.170 0.000 0.000 0.292 22 I C -1.185 174.824 176.117 -0.181 0.000 1.144 22 I CA -0.729 60.616 61.300 0.074 0.000 1.038 22 I CB 2.635 40.634 38.000 -0.002 0.000 1.244 22 I HN 0.291 nan 8.210 nan 0.000 0.420 23 L N 6.922 127.851 121.223 -0.491 0.000 2.287 23 L HA 0.519 4.859 4.340 0.000 0.000 0.287 23 L C -0.630 175.914 176.870 -0.543 0.000 1.022 23 L CA -0.084 54.232 54.840 -0.873 0.000 0.814 23 L CB 0.841 42.012 42.059 -1.480 0.000 1.217 23 L HN 0.468 nan 8.230 nan 0.000 0.420 24 N N 3.431 121.753 118.700 -0.629 0.000 2.443 24 N HA 0.345 5.085 4.740 0.000 0.000 0.295 24 N C -1.259 173.993 175.510 -0.430 0.000 1.076 24 N CA -0.289 52.413 53.050 -0.580 0.000 0.919 24 N CB 1.909 39.763 38.487 -1.056 0.000 1.176 24 N HN 0.575 nan 8.380 nan 0.000 0.487 25 c N 4.021 122.529 118.600 -0.152 0.000 2.386 25 c HA 0.325 4.895 4.570 0.000 0.000 0.318 25 c C -0.828 173.363 174.090 0.168 0.000 1.128 25 c CA -0.745 55.588 56.329 0.005 0.000 1.438 25 c CB -1.525 40.965 42.510 -0.033 0.000 1.987 25 c HN 0.644 nan 8.230 nan 0.000 0.426 26 Y N 5.972 126.370 120.300 0.163 0.000 2.518 26 Y HA 0.559 5.110 4.550 0.000 0.000 0.344 26 Y C -0.231 175.786 175.900 0.196 0.000 0.982 26 Y CA -0.302 57.938 58.100 0.235 0.000 1.234 26 Y CB 0.679 39.374 38.460 0.392 0.000 1.114 26 Y HN 0.521 nan 8.280 nan 0.000 0.515 27 V N 5.886 125.751 119.914 -0.082 0.000 2.394 27 V HA 0.541 4.661 4.120 0.000 0.000 0.282 27 V C 0.157 176.229 176.094 -0.038 0.000 1.031 27 V CA -0.427 61.829 62.300 -0.074 0.000 0.881 27 V CB 1.335 33.096 31.823 -0.102 0.000 0.982 27 V HN 0.774 nan 8.190 nan 0.000 0.451 28 T N 2.900 117.454 114.554 -0.000 0.000 2.864 28 T HA 0.525 4.875 4.350 0.000 0.000 0.299 28 T C -0.268 174.526 174.700 0.156 0.000 1.166 28 T CA -0.088 62.050 62.100 0.064 0.000 1.007 28 T CB 1.754 70.499 68.868 -0.204 0.000 1.219 28 T HN 0.678 nan 8.240 nan 0.000 0.506 29 Q N 0.077 119.925 119.800 0.080 0.000 2.493 29 Q HA -0.110 4.230 4.340 0.000 0.000 0.260 29 Q C -0.868 175.190 176.000 0.096 0.000 0.873 29 Q CA 1.344 57.182 55.803 0.059 0.000 1.150 29 Q CB -2.372 26.404 28.738 0.064 0.000 1.393 29 Q HN 0.623 nan 8.270 nan 0.000 0.607 30 F N -1.988 117.973 119.950 0.018 0.000 2.497 30 F HA 0.932 5.459 4.527 0.000 0.000 0.331 30 F C 0.048 175.921 175.800 0.122 0.000 1.060 30 F CA -0.904 57.025 58.000 -0.119 0.000 0.989 30 F CB 1.549 40.240 39.000 -0.516 0.000 1.245 30 F HN 0.068 nan 8.300 nan 0.000 0.486 31 H N -0.031 119.129 119.070 0.149 0.000 3.120 31 H HA 0.295 4.851 4.556 0.000 0.000 0.314 31 H C -3.297 172.349 175.328 0.530 0.000 1.151 31 H CA -1.679 54.568 56.048 0.331 0.000 1.404 31 H CB 2.446 32.354 29.762 0.243 0.000 2.031 31 H HN 0.373 nan 8.280 nan 0.000 0.513 32 P HA 0.033 nan 4.420 nan 0.000 0.270 32 P C -1.885 175.417 177.300 0.002 0.000 1.227 32 P CA -0.779 62.357 63.100 0.060 0.000 0.788 32 P CB 0.502 32.288 31.700 0.143 0.000 0.926 33 P HA -0.197 nan 4.420 nan 0.000 0.223 33 P C 0.350 177.627 177.300 -0.039 0.000 1.144 33 P CA 1.313 63.919 63.100 -0.823 0.000 0.783 33 P CB -0.399 30.351 31.700 -1.583 0.000 0.771 34 H N 0.906 119.964 119.070 -0.019 0.000 3.026 34 H HA 0.320 4.876 4.556 0.000 0.000 0.289 34 H C -0.705 174.694 175.328 0.118 0.000 1.022 34 H CA 0.044 56.104 56.048 0.019 0.000 1.477 34 H CB -0.067 29.676 29.762 -0.032 0.000 1.510 34 H HN 0.045 nan 8.280 nan 0.000 0.535 35 I N 3.954 124.242 120.570 -0.469 0.000 3.006 35 I HA 0.219 4.389 4.170 0.000 0.000 0.306 35 I C -1.316 174.576 176.117 -0.376 0.000 1.250 35 I CA -0.786 60.206 61.300 -0.512 0.000 0.996 35 I CB 2.729 40.324 38.000 -0.675 0.000 1.261 35 I HN 0.667 nan 8.210 nan 0.000 0.442 36 E N 6.194 126.215 120.200 -0.298 0.000 2.176 36 E HA 0.617 4.967 4.350 0.000 0.000 0.267 36 E C -1.658 174.850 176.600 -0.154 0.000 0.893 36 E CA -0.567 55.733 56.400 -0.167 0.000 0.761 36 E CB 1.588 31.224 29.700 -0.106 0.000 1.133 36 E HN 0.428 nan 8.360 nan 0.000 0.409 37 I N 3.554 124.049 120.570 -0.125 0.000 2.499 37 I HA 0.277 4.447 4.170 0.000 0.000 0.288 37 I C -0.664 175.400 176.117 -0.088 0.000 1.048 37 I CA -0.687 60.544 61.300 -0.115 0.000 1.062 37 I CB 2.061 39.986 38.000 -0.125 0.000 1.238 37 I HN 0.427 nan 8.210 nan 0.000 0.426 38 Q N 6.102 125.853 119.800 -0.082 0.000 2.356 38 Q HA 0.612 4.952 4.340 0.000 0.000 0.270 38 Q C -1.146 174.808 176.000 -0.077 0.000 1.058 38 Q CA -0.949 54.811 55.803 -0.072 0.000 0.802 38 Q CB 3.253 31.954 28.738 -0.061 0.000 1.303 38 Q HN 0.465 nan 8.270 nan 0.000 0.444 39 M N 3.030 122.587 119.600 -0.072 0.000 2.318 39 M HA 0.515 4.996 4.480 0.000 0.000 0.347 39 M C -0.748 175.526 176.300 -0.044 0.000 1.175 39 M CA -0.342 54.916 55.300 -0.070 0.000 1.075 39 M CB 0.755 33.307 32.600 -0.079 0.000 1.614 39 M HN 0.510 nan 8.290 nan 0.000 0.456 40 L N 2.170 123.366 121.223 -0.044 0.000 2.381 40 L HA 0.582 4.922 4.340 0.000 0.000 0.268 40 L C -0.244 176.589 176.870 -0.061 0.000 0.997 40 L CA -0.738 54.067 54.840 -0.057 0.000 0.818 40 L CB 2.374 44.365 42.059 -0.114 0.000 1.310 40 L HN 0.653 nan 8.230 nan 0.000 0.416 41 K N 3.291 123.621 120.400 -0.117 0.000 2.394 41 K HA 0.292 4.613 4.320 0.000 0.000 0.260 41 K C -0.436 176.024 176.600 -0.233 0.000 0.967 41 K CA -0.465 55.606 56.287 -0.360 0.000 0.855 41 K CB 0.716 33.070 32.500 -0.244 0.000 1.101 41 K HN 0.646 nan 8.250 nan 0.000 0.433 42 N N 3.315 121.877 118.700 -0.229 0.000 2.714 42 N HA -0.206 4.535 4.740 0.000 0.000 0.253 42 N C 0.449 175.944 175.510 -0.026 0.000 1.024 42 N CA 1.400 54.403 53.050 -0.079 0.000 0.726 42 N CB -1.105 37.337 38.487 -0.076 0.000 0.908 42 N HN 1.129 nan 8.380 nan 0.000 0.542 43 G N -0.707 108.087 108.800 -0.009 0.000 2.175 43 G HA2 -0.369 3.591 3.960 0.000 0.000 0.265 43 G HA3 -0.369 3.591 3.960 0.000 0.000 0.265 43 G C 0.020 174.908 174.900 -0.019 0.000 0.979 43 G CA 1.165 46.268 45.100 0.006 0.000 0.663 43 G HN 0.705 nan 8.290 nan 0.000 0.533 44 K N 0.447 120.824 120.400 -0.038 0.000 2.345 44 K HA 0.486 4.806 4.320 0.000 0.000 0.255 44 K C 0.503 177.084 176.600 -0.031 0.000 0.934 44 K CA -0.943 55.326 56.287 -0.029 0.000 0.801 44 K CB 0.896 33.383 32.500 -0.022 0.000 1.137 44 K HN 0.122 nan 8.250 nan 0.000 0.424 45 K N 5.451 125.836 120.400 -0.026 0.000 2.473 45 K HA -0.032 4.288 4.320 0.000 0.000 0.277 45 K C -0.398 176.193 176.600 -0.015 0.000 1.052 45 K CA 0.198 56.470 56.287 -0.025 0.000 1.114 45 K CB 0.199 32.684 32.500 -0.025 0.000 0.869 45 K HN 0.517 nan 8.250 nan 0.000 0.481 46 I N 7.780 128.344 120.570 -0.011 0.000 2.472 46 I HA 0.114 4.284 4.170 0.000 0.000 0.290 46 I C -0.964 175.145 176.117 -0.013 0.000 1.016 46 I CA -2.112 59.191 61.300 0.005 0.000 1.348 46 I CB 1.092 39.108 38.000 0.027 0.000 1.417 46 I HN 0.758 nan 8.210 nan 0.000 0.521 47 P HA -0.097 nan 4.420 nan 0.000 0.219 47 P C -0.113 177.168 177.300 -0.032 0.000 1.231 47 P CA 0.388 63.478 63.100 -0.017 0.000 0.673 47 P CB 0.059 31.754 31.700 -0.008 0.000 0.768 48 K N 0.086 120.468 120.400 -0.031 0.000 3.119 48 K HA 0.066 4.386 4.320 0.000 0.000 0.225 48 K C -0.285 176.268 176.600 -0.079 0.000 0.754 48 K CA -0.116 56.144 56.287 -0.046 0.000 1.061 48 K CB -1.434 31.046 32.500 -0.034 0.000 0.948 48 K HN 0.049 nan 8.250 nan 0.000 0.306 49 V N 2.464 122.323 119.914 -0.092 0.000 2.470 49 V HA -0.008 4.112 4.120 0.000 0.000 0.276 49 V C 0.649 176.629 176.094 -0.190 0.000 1.040 49 V CA -0.127 62.087 62.300 -0.144 0.000 1.008 49 V CB 0.612 32.362 31.823 -0.121 0.000 0.990 49 V HN 0.422 nan 8.190 nan 0.000 0.477 50 E N 5.480 125.480 120.200 -0.333 0.000 2.301 50 E HA 0.455 4.805 4.350 0.000 0.000 0.275 50 E C -0.645 175.744 176.600 -0.351 0.000 1.030 50 E CA -0.586 55.591 56.400 -0.373 0.000 0.852 50 E CB 1.206 30.600 29.700 -0.510 0.000 1.060 50 E HN 0.459 nan 8.360 nan 0.000 0.401 51 M N 1.400 120.918 119.600 -0.138 0.000 2.508 51 M HA 0.261 4.741 4.480 0.000 0.000 0.327 51 M C 0.204 176.540 176.300 0.061 0.000 1.160 51 M CA -0.795 54.488 55.300 -0.028 0.000 0.980 51 M CB 1.577 34.163 32.600 -0.023 0.000 1.693 51 M HN 0.529 nan 8.290 nan 0.000 0.452 52 S N 0.276 116.047 115.700 0.118 0.000 2.681 52 S HA 0.406 4.876 4.470 0.000 0.000 0.270 52 S C -0.218 174.425 174.600 0.071 0.000 1.209 52 S CA -0.814 57.460 58.200 0.125 0.000 0.988 52 S CB 0.938 64.230 63.200 0.154 0.000 1.006 52 S HN 0.601 nan 8.310 nan 0.000 0.558 53 D N 0.493 120.926 120.400 0.055 0.000 2.362 53 D HA 0.195 4.835 4.640 0.000 0.000 0.242 53 D C -0.006 176.300 176.300 0.011 0.000 1.132 53 D CA -0.071 53.948 54.000 0.032 0.000 0.907 53 D CB 0.482 41.299 40.800 0.029 0.000 1.195 53 D HN 0.441 nan 8.370 nan 0.000 0.429 54 M N 1.051 120.661 119.600 0.017 0.000 2.238 54 M HA 0.113 4.593 4.480 0.000 0.000 0.347 54 M C -0.679 175.625 176.300 0.007 0.000 1.173 54 M CA 0.441 55.753 55.300 0.020 0.000 1.147 54 M CB 0.401 33.024 32.600 0.038 0.000 1.547 54 M HN 0.133 nan 8.290 nan 0.000 0.455 55 S N 3.637 119.280 115.700 -0.096 0.000 2.570 55 S HA 0.831 5.301 4.470 0.000 0.000 0.270 55 S C -1.399 173.116 174.600 -0.140 0.000 1.149 55 S CA -0.737 57.337 58.200 -0.211 0.000 0.837 55 S CB 1.372 64.266 63.200 -0.511 0.000 1.124 55 S HN 0.604 nan 8.310 nan 0.000 0.465 56 F N -0.811 119.054 119.950 -0.142 0.000 2.620 56 F HA 0.913 5.441 4.527 0.000 0.000 0.320 56 F C -0.248 175.581 175.800 0.048 0.000 1.069 56 F CA -0.816 57.060 58.000 -0.208 0.000 0.953 56 F CB 0.820 39.349 39.000 -0.786 0.000 1.322 56 F HN 0.419 nan 8.300 nan 0.000 0.479 57 S N 0.148 116.022 115.700 0.291 0.000 2.730 57 S HA 0.258 4.728 4.470 0.000 0.000 0.284 57 S C 0.784 175.395 174.600 0.019 0.000 1.153 57 S CA -0.615 57.647 58.200 0.103 0.000 0.995 57 S CB 1.492 64.714 63.200 0.037 0.000 1.058 57 S HN 0.801 nan 8.310 nan 0.000 0.552 58 K N 0.597 120.925 120.400 -0.120 0.000 2.442 58 K HA -0.168 4.152 4.320 0.000 0.000 0.200 58 K C 0.230 176.587 176.600 -0.405 0.000 1.045 58 K CA 1.866 58.000 56.287 -0.255 0.000 0.937 58 K CB -0.477 31.901 32.500 -0.202 0.000 0.757 58 K HN 0.569 nan 8.250 nan 0.000 0.474 59 D N -1.506 118.739 120.400 -0.259 0.000 2.368 59 D HA -0.036 4.604 4.640 0.000 0.000 0.218 59 D C -0.169 176.058 176.300 -0.122 0.000 1.112 59 D CA -0.411 53.437 54.000 -0.252 0.000 0.834 59 D CB -0.512 40.237 40.800 -0.085 0.000 0.953 59 D HN 0.540 nan 8.370 nan 0.000 0.505 60 W N -0.094 121.191 121.300 -0.026 0.000 1.446 60 W HA -0.317 4.343 4.660 0.000 0.000 0.238 60 W C 0.706 176.969 176.519 -0.427 0.000 0.976 60 W CA 0.434 57.608 57.345 -0.285 0.000 0.404 60 W CB -2.123 27.170 29.460 -0.278 0.000 1.980 60 W HN 0.210 nan 8.180 nan 0.000 1.274 61 S N 1.098 116.786 115.700 -0.020 0.000 2.585 61 S HA 0.565 5.035 4.470 0.000 0.000 0.273 61 S C -0.268 174.172 174.600 -0.267 0.000 1.339 61 S CA -0.365 57.786 58.200 -0.082 0.000 1.028 61 S CB 0.707 63.907 63.200 -0.000 0.000 0.906 61 S HN 0.098 nan 8.310 nan 0.000 0.528 62 F N 1.431 121.179 119.950 -0.338 0.000 2.440 62 F HA 0.630 5.157 4.527 0.000 0.000 0.328 62 F C -0.027 175.419 175.800 -0.590 0.000 1.070 62 F CA -0.833 56.868 58.000 -0.498 0.000 1.011 62 F CB 1.252 39.774 39.000 -0.798 0.000 1.226 62 F HN 0.745 nan 8.300 nan 0.000 0.491 63 Y N 0.545 120.808 120.300 -0.062 0.000 2.534 63 Y HA 0.845 5.395 4.550 0.000 0.000 0.345 63 Y C -1.515 174.522 175.900 0.228 0.000 1.031 63 Y CA -1.880 56.260 58.100 0.066 0.000 1.022 63 Y CB 1.493 39.943 38.460 -0.017 0.000 1.292 63 Y HN 0.659 nan 8.280 nan 0.000 0.459 64 I N 2.893 123.658 120.570 0.326 0.000 2.918 64 I HA 0.552 4.722 4.170 0.000 0.000 0.301 64 I C -2.228 174.056 176.117 0.277 0.000 1.312 64 I CA -1.284 60.162 61.300 0.244 0.000 1.007 64 I CB 2.400 40.528 38.000 0.212 0.000 1.281 64 I HN 0.802 nan 8.210 nan 0.000 0.440 65 L N 6.546 127.945 121.223 0.293 0.000 2.319 65 L HA 0.831 5.171 4.340 0.000 0.000 0.281 65 L C -0.731 176.268 176.870 0.216 0.000 1.005 65 L CA -0.081 54.951 54.840 0.320 0.000 0.828 65 L CB 1.325 43.591 42.059 0.346 0.000 1.227 65 L HN 0.616 nan 8.230 nan 0.000 0.415 66 A N 3.995 126.889 122.820 0.124 0.000 2.292 66 A HA 0.750 5.070 4.320 0.000 0.000 0.319 66 A C -1.115 176.472 177.584 0.005 0.000 1.206 66 A CA -0.254 51.791 52.037 0.013 0.000 0.835 66 A CB 0.139 19.110 19.000 -0.048 0.000 1.164 66 A HN 0.985 nan 8.150 nan 0.000 0.505 67 H N -1.047 117.964 119.070 -0.098 0.000 3.012 67 H HA 0.868 5.424 4.556 0.000 0.000 0.367 67 H C -0.731 174.520 175.328 -0.129 0.000 1.211 67 H CA -0.311 55.645 56.048 -0.152 0.000 1.139 67 H CB 1.827 31.502 29.762 -0.145 0.000 1.838 67 H HN 0.560 nan 8.280 nan 0.000 0.550 68 T N 0.609 115.090 114.554 -0.121 0.000 2.932 68 T HA 0.259 4.609 4.350 0.000 0.000 0.318 68 T C -1.302 173.369 174.700 -0.048 0.000 1.265 68 T CA -0.905 61.131 62.100 -0.107 0.000 1.036 68 T CB 1.310 70.105 68.868 -0.122 0.000 1.209 68 T HN 0.785 nan 8.240 nan 0.000 0.484 69 E N 2.536 122.748 120.200 0.020 0.000 2.383 69 E HA 0.550 4.900 4.350 0.000 0.000 0.264 69 E C -0.650 176.025 176.600 0.126 0.000 1.050 69 E CA -0.451 55.992 56.400 0.072 0.000 0.896 69 E CB 0.658 30.392 29.700 0.056 0.000 0.982 69 E HN 0.480 nan 8.360 nan 0.000 0.424 70 F N -1.625 118.212 119.950 -0.188 0.000 2.719 70 F HA 0.442 4.969 4.527 0.000 0.000 0.309 70 F C -1.560 174.116 175.800 -0.206 0.000 1.138 70 F CA -1.102 56.746 58.000 -0.253 0.000 0.943 70 F CB 1.329 39.968 39.000 -0.600 0.000 1.304 70 F HN 0.147 nan 8.300 nan 0.000 0.445 71 T N 4.771 118.987 114.554 -0.564 0.000 2.892 71 T HA 0.466 4.816 4.350 0.000 0.000 0.311 71 T C -2.841 171.503 174.700 -0.594 0.000 1.033 71 T CA -1.117 60.628 62.100 -0.592 0.000 0.991 71 T CB 1.489 70.224 68.868 -0.221 0.000 0.981 71 T HN 0.524 nan 8.240 nan 0.000 0.457 72 P HA 0.269 nan 4.420 nan 0.000 0.269 72 P C -0.657 176.646 177.300 0.004 0.000 1.215 72 P CA -0.172 62.762 63.100 -0.277 0.000 0.780 72 P CB 0.576 32.187 31.700 -0.149 0.000 0.898 73 T N -2.483 112.172 114.554 0.170 0.000 3.172 73 T HA 0.169 4.519 4.350 0.000 0.000 0.320 73 T C 0.819 175.614 174.700 0.157 0.000 1.085 73 T CA -0.608 61.568 62.100 0.128 0.000 1.052 73 T CB 1.581 70.508 68.868 0.099 0.000 1.107 73 T HN 0.305 nan 8.240 nan 0.000 0.458 74 E N 2.432 122.700 120.200 0.113 0.000 2.368 74 E HA -0.308 4.042 4.350 0.000 0.000 0.222 74 E C 1.672 178.332 176.600 0.099 0.000 1.099 74 E CA 3.101 59.558 56.400 0.095 0.000 0.885 74 E CB -0.476 29.260 29.700 0.060 0.000 0.754 74 E HN 0.906 nan 8.360 nan 0.000 0.466 75 T N -2.722 111.893 114.554 0.100 0.000 3.042 75 T HA 0.096 4.446 4.350 0.000 0.000 0.245 75 T C 0.499 175.264 174.700 0.107 0.000 1.029 75 T CA 0.041 62.193 62.100 0.087 0.000 1.120 75 T CB -0.086 68.816 68.868 0.057 0.000 0.917 75 T HN -0.052 nan 8.240 nan 0.000 0.467 76 D N 3.442 123.921 120.400 0.133 0.000 2.472 76 D HA 0.207 4.847 4.640 0.000 0.000 0.237 76 D C 0.266 176.671 176.300 0.175 0.000 1.141 76 D CA 0.862 54.924 54.000 0.103 0.000 0.875 76 D CB 1.062 41.944 40.800 0.137 0.000 1.192 76 D HN 0.516 nan 8.370 nan 0.000 0.450 77 T N 0.011 114.592 114.554 0.046 0.000 2.848 77 T HA 0.542 4.892 4.350 0.000 0.000 0.285 77 T C -0.789 173.925 174.700 0.022 0.000 0.995 77 T CA -0.755 61.472 62.100 0.211 0.000 0.970 77 T CB 0.623 69.649 68.868 0.262 0.000 0.976 77 T HN 0.158 nan 8.240 nan 0.000 0.441 78 Y N 1.467 121.966 120.300 0.332 0.000 2.567 78 Y HA 0.862 5.412 4.550 -0.000 0.000 0.333 78 Y C 0.552 176.475 175.900 0.038 0.000 1.106 78 Y CA -0.620 57.559 58.100 0.131 0.000 1.157 78 Y CB 2.208 40.674 38.460 0.010 0.000 1.277 78 Y HN 1.206 nan 8.280 nan 0.000 0.490 79 A N -0.030 122.784 122.820 -0.009 0.000 2.566 79 A HA 0.637 4.957 4.320 0.000 0.000 0.290 79 A C -1.963 175.530 177.584 -0.151 0.000 1.071 79 A CA -0.740 51.165 52.037 -0.220 0.000 0.658 79 A CB 0.938 19.396 19.000 -0.903 0.000 1.285 79 A HN 0.827 nan 8.150 nan 0.000 0.427 80 c N 0.197 118.718 118.600 -0.132 0.000 2.563 80 c HA 0.911 5.481 4.570 0.000 0.000 0.314 80 c C -0.187 173.847 174.090 -0.093 0.000 1.199 80 c CA -0.413 55.860 56.329 -0.093 0.000 1.564 80 c CB 1.060 43.540 42.510 -0.049 0.000 2.173 80 c HN 1.017 nan 8.230 nan 0.000 0.485 81 R N 3.710 124.159 120.500 -0.086 0.000 2.534 81 R HA 0.832 5.172 4.340 0.000 0.000 0.301 81 R C -1.814 174.443 176.300 -0.073 0.000 0.961 81 R CA -0.329 55.728 56.100 -0.072 0.000 0.871 81 R CB 1.645 31.904 30.300 -0.070 0.000 1.170 81 R HN 0.631 nan 8.270 nan 0.000 0.446 82 V N 4.472 124.347 119.914 -0.065 0.000 2.588 82 V HA 0.442 4.562 4.120 0.000 0.000 0.304 82 V C -0.670 175.384 176.094 -0.067 0.000 1.042 82 V CA -0.825 61.421 62.300 -0.090 0.000 0.877 82 V CB 1.904 33.663 31.823 -0.107 0.000 0.996 82 V HN 0.646 nan 8.190 nan 0.000 0.425 83 K N 3.759 124.108 120.400 -0.084 0.000 2.579 83 K HA 0.387 4.707 4.320 0.000 0.000 0.225 83 K C -1.440 175.114 176.600 -0.077 0.000 0.992 83 K CA -0.487 55.765 56.287 -0.057 0.000 1.018 83 K CB 0.816 33.286 32.500 -0.050 0.000 1.249 83 K HN 0.938 nan 8.250 nan 0.000 0.489 84 H N 1.793 120.780 119.070 -0.138 0.000 2.499 84 H HA 0.250 4.806 4.556 0.000 0.000 0.340 84 H C 0.366 175.675 175.328 -0.033 0.000 1.148 84 H CA -0.217 55.744 56.048 -0.146 0.000 1.215 84 H CB 1.394 31.073 29.762 -0.138 0.000 1.529 84 H HN 0.472 nan 8.280 nan 0.000 0.510 85 D N 2.020 122.041 120.400 -0.631 0.000 2.403 85 D HA -0.117 4.523 4.640 0.000 0.000 0.227 85 D C 1.040 177.262 176.300 -0.130 0.000 0.995 85 D CA 1.083 54.909 54.000 -0.291 0.000 0.928 85 D CB 0.028 40.696 40.800 -0.220 0.000 0.887 85 D HN 0.542 nan 8.370 nan 0.000 0.529 86 S N -1.027 114.679 115.700 0.011 0.000 2.556 86 S HA 0.164 4.635 4.470 0.000 0.000 0.216 86 S C 0.715 175.394 174.600 0.131 0.000 0.970 86 S CA -0.382 57.929 58.200 0.185 0.000 0.912 86 S CB 0.147 63.599 63.200 0.419 0.000 0.790 86 S HN 0.030 nan 8.310 nan 0.000 0.504 87 M N 0.824 120.476 119.600 0.087 0.000 2.393 87 M HA 0.616 5.096 4.480 0.000 0.000 0.316 87 M C 1.022 177.342 176.300 0.033 0.000 1.087 87 M CA -0.571 54.767 55.300 0.063 0.000 0.937 87 M CB 2.044 34.683 32.600 0.066 0.000 1.668 87 M HN 0.070 nan 8.290 nan 0.000 0.438 88 A N 2.481 125.319 122.820 0.030 0.000 1.883 88 A HA -0.090 4.230 4.320 0.000 0.000 0.217 88 A C 0.517 178.110 177.584 0.016 0.000 1.186 88 A CA 1.434 53.483 52.037 0.020 0.000 0.624 88 A CB -0.364 18.649 19.000 0.021 0.000 0.822 88 A HN 0.859 nan 8.150 nan 0.000 0.444 89 E N -0.270 119.941 120.200 0.019 0.000 2.299 89 E HA 0.565 4.915 4.350 0.000 0.000 0.265 89 E C -2.919 173.690 176.600 0.015 0.000 0.911 89 E CA -2.792 53.617 56.400 0.015 0.000 0.789 89 E CB 1.197 30.908 29.700 0.018 0.000 1.246 89 E HN 0.115 nan 8.360 nan 0.000 0.427 90 P HA 0.057 nan 4.420 nan 0.000 0.272 90 P C -1.080 176.226 177.300 0.010 0.000 1.240 90 P CA -0.343 62.758 63.100 0.002 0.000 0.791 90 P CB 0.831 32.526 31.700 -0.009 0.000 0.978 91 K N 0.191 120.594 120.400 0.005 0.000 2.270 91 K HA 0.489 4.809 4.320 0.000 0.000 0.255 91 K C -0.994 175.610 176.600 0.007 0.000 0.936 91 K CA -0.425 55.872 56.287 0.017 0.000 0.809 91 K CB 1.144 33.658 32.500 0.023 0.000 1.131 91 K HN 0.375 nan 8.250 nan 0.000 0.427 92 T N 2.088 116.657 114.554 0.025 0.000 2.824 92 T HA 0.371 4.721 4.350 0.000 0.000 0.282 92 T C -1.219 173.512 174.700 0.051 0.000 0.993 92 T CA -0.815 61.285 62.100 0.000 0.000 0.967 92 T CB 1.458 70.324 68.868 -0.003 0.000 0.960 92 T HN 0.393 nan 8.240 nan 0.000 0.441 93 V N 3.029 122.954 119.914 0.019 0.000 2.577 93 V HA 0.656 4.777 4.120 0.000 0.000 0.303 93 V C -1.666 174.478 176.094 0.084 0.000 1.042 93 V CA -0.880 61.487 62.300 0.112 0.000 0.872 93 V CB 0.938 32.825 31.823 0.107 0.000 0.998 93 V HN 0.802 nan 8.190 nan 0.000 0.423 94 Y N 4.807 125.172 120.300 0.109 0.000 2.304 94 Y HA 0.422 4.972 4.550 0.000 0.000 0.327 94 Y C 0.436 176.470 175.900 0.223 0.000 1.209 94 Y CA 0.412 58.605 58.100 0.155 0.000 1.299 94 Y CB 0.774 39.304 38.460 0.117 0.000 1.249 94 Y HN 0.936 nan 8.280 nan 0.000 0.519 95 W N 3.255 124.675 121.300 0.200 0.000 1.902 95 W HA 0.273 4.933 4.660 -0.000 0.000 0.360 95 W C -0.630 176.001 176.519 0.188 0.000 1.414 95 W CA -0.084 57.358 57.345 0.160 0.000 1.457 95 W CB 0.430 29.973 29.460 0.138 0.000 1.279 95 W HN 0.469 nan 8.180 nan 0.000 0.665 96 D N 1.108 121.008 120.400 -0.834 0.000 2.266 96 D HA 0.010 4.650 4.640 0.000 0.000 0.218 96 D C 1.038 176.720 176.300 -1.031 0.000 1.311 96 D CA -0.387 53.167 54.000 -0.743 0.000 0.918 96 D CB 0.498 41.151 40.800 -0.245 0.000 1.530 96 D HN 0.606 nan 8.370 nan 0.000 0.514 97 R N 1.271 120.914 120.500 -1.430 0.000 2.388 97 R HA -0.136 4.204 4.340 0.000 0.000 0.233 97 R C -0.415 175.755 176.300 -0.216 0.000 1.156 97 R CA 1.012 56.674 56.100 -0.731 0.000 1.036 97 R CB -0.061 29.931 30.300 -0.513 0.000 0.847 97 R HN 0.081 nan 8.270 nan 0.000 0.483 98 D N -0.193 120.078 120.400 -0.215 0.000 2.395 98 D HA 0.260 4.900 4.640 0.000 0.000 0.213 98 D C 0.332 176.604 176.300 -0.046 0.000 1.110 98 D CA 0.275 54.223 54.000 -0.087 0.000 0.835 98 D CB 0.383 41.134 40.800 -0.082 0.000 0.965 98 D HN 0.209 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.575 119.600 -0.042 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.308 55.300 0.013 0.000 0.988 99 M CB 0.000 32.600 32.600 0.000 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411