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 3ig9_1_D DATA FIRST_RESID 2 DATA SEQUENCE GGYVNIKTFT HPAGEGKEVK GMEVSVPFEI YSNEHRIADA HYQTFPSEKA DATA SEQUENCE AYTTVVTDAA DWRTKNAAMF TPTPV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.000 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 2 G C 0.000 174.774 174.900 -0.210 0.000 0.000 2 G CA 0.000 44.989 45.100 -0.184 0.000 0.000 3 G N -1.458 107.243 108.800 -0.166 0.000 2.527 3 G HA2 0.248 4.208 3.960 0.000 0.000 0.227 3 G HA3 0.248 4.208 3.960 0.000 0.000 0.227 3 G C -0.830 173.884 174.900 -0.310 0.000 1.291 3 G CA 0.212 45.233 45.100 -0.131 0.000 0.904 3 G HN 1.495 nan 8.290 nan 0.000 0.577 4 Y N -1.623 118.686 120.300 0.015 0.000 2.570 4 Y HA 0.637 5.187 4.550 0.000 0.000 0.345 4 Y C 0.368 176.255 175.900 -0.022 0.000 1.014 4 Y CA -0.863 57.235 58.100 -0.004 0.000 1.063 4 Y CB 2.471 40.894 38.460 -0.062 0.000 1.272 4 Y HN 0.477 nan 8.280 nan 0.000 0.477 5 V N 2.908 122.834 119.914 0.019 0.000 2.409 5 V HA 0.346 4.466 4.120 0.000 0.000 0.291 5 V C -0.801 175.178 176.094 -0.192 0.000 1.020 5 V CA -1.136 61.043 62.300 -0.201 0.000 0.848 5 V CB 1.220 32.619 31.823 -0.708 0.000 0.990 5 V HN 0.702 nan 8.190 nan 0.000 0.430 6 N N 5.212 123.848 118.700 -0.105 0.000 2.426 6 N HA 0.570 5.310 4.740 0.000 0.000 0.275 6 N C -0.944 174.635 175.510 0.114 0.000 1.019 6 N CA -0.296 52.727 53.050 -0.046 0.000 0.941 6 N CB 2.438 40.758 38.487 -0.279 0.000 1.123 6 N HN 0.444 nan 8.380 nan 0.000 0.486 7 I N 1.230 121.929 120.570 0.216 0.000 2.389 7 I HA 0.262 4.432 4.170 0.000 0.000 0.288 7 I C 0.294 176.522 176.117 0.185 0.000 0.999 7 I CA -0.483 60.929 61.300 0.187 0.000 1.129 7 I CB 1.608 39.690 38.000 0.137 0.000 1.288 7 I HN 0.226 nan 8.210 nan 0.000 0.444 8 K N 5.000 125.455 120.400 0.092 0.000 2.274 8 K HA 0.676 4.996 4.320 0.000 0.000 0.262 8 K C -0.570 175.806 176.600 -0.373 0.000 0.961 8 K CA -0.429 55.730 56.287 -0.215 0.000 0.833 8 K CB 1.177 33.523 32.500 -0.256 0.000 1.102 8 K HN 0.773 nan 8.250 nan 0.000 0.436 9 T N 0.310 114.648 114.554 -0.360 0.000 2.925 9 T HA 0.533 4.883 4.350 0.000 0.000 0.285 9 T C -0.404 174.050 174.700 -0.410 0.000 1.021 9 T CA -0.707 61.222 62.100 -0.284 0.000 1.042 9 T CB 0.580 69.412 68.868 -0.060 0.000 1.037 9 T HN 0.250 nan 8.240 nan 0.000 0.481 10 F N 0.684 120.746 119.950 0.187 0.000 2.469 10 F HA 0.449 4.976 4.527 0.000 0.000 0.332 10 F C 1.119 177.026 175.800 0.178 0.000 1.103 10 F CA -0.928 57.165 58.000 0.155 0.000 0.979 10 F CB 1.478 40.575 39.000 0.163 0.000 1.137 10 F HN 0.568 nan 8.300 nan 0.000 0.463 11 T N 2.445 117.148 114.554 0.247 0.000 2.940 11 T HA 0.334 4.684 4.350 0.000 0.000 0.309 11 T C -0.651 174.120 174.700 0.119 0.000 1.056 11 T CA 0.235 62.390 62.100 0.091 0.000 1.137 11 T CB -0.196 68.692 68.868 0.033 0.000 0.976 11 T HN 0.779 nan 8.240 nan 0.000 0.547 12 H N -0.350 118.682 119.070 -0.064 0.000 3.068 12 H HA 0.514 5.070 4.556 0.000 0.000 0.342 12 H C -3.424 171.844 175.328 -0.099 0.000 1.284 12 H CA -2.375 53.592 56.048 -0.135 0.000 1.181 12 H CB 0.109 29.623 29.762 -0.414 0.000 1.898 12 H HN 0.257 nan 8.280 nan 0.000 0.540 13 P HA 0.236 nan 4.420 nan 0.000 0.265 13 P C -0.384 176.933 177.300 0.028 0.000 1.193 13 P CA 0.183 63.276 63.100 -0.010 0.000 0.765 13 P CB 0.725 32.447 31.700 0.037 0.000 0.823 14 A N 2.909 125.714 122.820 -0.024 0.000 2.959 14 A HA 0.649 4.969 4.320 0.000 0.000 0.280 14 A C 0.417 178.018 177.584 0.027 0.000 0.953 14 A CA 0.170 52.224 52.037 0.028 0.000 1.047 14 A CB -0.591 18.398 19.000 -0.018 0.000 1.147 14 A HN 0.765 nan 8.150 nan 0.000 0.489 15 G N -0.366 108.452 108.800 0.031 0.000 2.423 15 G HA2 0.116 4.077 3.960 0.000 0.000 0.684 15 G HA3 0.116 4.077 3.960 0.000 0.000 0.684 15 G C -0.523 174.385 174.900 0.013 0.000 1.309 15 G CA -0.419 44.696 45.100 0.024 0.000 0.950 15 G HN 0.666 nan 8.290 nan 0.000 0.587 16 E N 0.224 120.431 120.200 0.012 0.000 2.415 16 E HA 0.411 4.761 4.350 0.000 0.000 0.260 16 E C 1.507 178.109 176.600 0.002 0.000 1.016 16 E CA 1.461 57.866 56.400 0.008 0.000 0.924 16 E CB -0.164 29.541 29.700 0.008 0.000 0.961 16 E HN 2.376 nan 8.360 nan 0.000 0.459 17 G N 3.872 112.671 108.800 -0.001 0.000 2.168 17 G HA2 -0.321 3.639 3.960 0.000 0.000 0.263 17 G HA3 -0.321 3.639 3.960 0.000 0.000 0.263 17 G C -0.067 174.826 174.900 -0.012 0.000 0.977 17 G CA 0.803 45.900 45.100 -0.005 0.000 0.659 17 G HN 0.521 nan 8.290 nan 0.000 0.533 18 K N -0.206 120.185 120.400 -0.015 0.000 2.409 18 K HA 0.743 5.063 4.320 0.000 0.000 0.252 18 K C -0.204 176.366 176.600 -0.051 0.000 1.036 18 K CA -0.552 55.718 56.287 -0.028 0.000 0.871 18 K CB 2.130 34.618 32.500 -0.021 0.000 1.374 18 K HN 0.447 nan 8.250 nan 0.000 0.459 19 E N -0.764 119.386 120.200 -0.084 0.000 2.409 19 E HA 0.282 4.632 4.350 0.000 0.000 0.280 19 E C -1.668 174.802 176.600 -0.216 0.000 1.079 19 E CA -0.915 55.387 56.400 -0.164 0.000 0.840 19 E CB 1.528 31.143 29.700 -0.142 0.000 1.309 19 E HN 0.168 nan 8.360 nan 0.000 0.447 20 V N 1.907 121.568 119.914 -0.422 0.000 2.394 20 V HA 0.316 4.436 4.120 0.000 0.000 0.282 20 V C -0.135 175.807 176.094 -0.254 0.000 1.031 20 V CA -0.673 61.430 62.300 -0.328 0.000 0.881 20 V CB 1.275 32.893 31.823 -0.343 0.000 0.982 20 V HN 0.531 nan 8.190 nan 0.000 0.451 21 K N 3.311 123.630 120.400 -0.135 0.000 2.276 21 K HA 0.441 4.761 4.320 0.000 0.000 0.283 21 K C 0.697 177.257 176.600 -0.066 0.000 1.044 21 K CA -0.099 56.136 56.287 -0.087 0.000 0.944 21 K CB 1.124 33.584 32.500 -0.067 0.000 1.012 21 K HN 0.887 nan 8.250 nan 0.000 0.472 22 G N 2.820 111.598 108.800 -0.037 0.000 2.544 22 G HA2 0.351 4.311 3.960 0.000 0.000 0.242 22 G HA3 0.351 4.311 3.960 0.000 0.000 0.242 22 G C -0.137 174.709 174.900 -0.091 0.000 1.247 22 G CA -0.388 44.682 45.100 -0.050 0.000 0.840 22 G HN 0.681 nan 8.290 nan 0.000 0.578 23 M N -0.470 119.051 119.600 -0.132 0.000 2.622 23 M HA 0.725 5.205 4.480 0.000 0.000 0.276 23 M C -1.489 174.682 176.300 -0.215 0.000 1.265 23 M CA -0.904 54.312 55.300 -0.139 0.000 0.850 23 M CB 2.535 35.080 32.600 -0.091 0.000 1.720 23 M HN 0.367 nan 8.290 nan 0.000 0.465 24 E N 1.020 121.062 120.200 -0.262 0.000 2.224 24 E HA 0.688 5.038 4.350 0.000 0.000 0.265 24 E C -1.792 174.692 176.600 -0.193 0.000 0.878 24 E CA -0.951 55.158 56.400 -0.485 0.000 0.759 24 E CB 3.321 32.413 29.700 -1.013 0.000 1.164 24 E HN 0.520 nan 8.360 nan 0.000 0.414 25 V N 2.013 121.953 119.914 0.044 0.000 2.888 25 V HA 0.465 4.585 4.120 0.000 0.000 0.309 25 V C -1.376 174.863 176.094 0.242 0.000 1.114 25 V CA -0.385 62.017 62.300 0.171 0.000 0.940 25 V CB 2.392 34.319 31.823 0.174 0.000 1.021 25 V HN 0.657 nan 8.190 nan 0.000 0.426 26 S N 4.625 120.420 115.700 0.157 0.000 2.437 26 S HA 0.775 5.245 4.470 0.000 0.000 0.305 26 S C -0.736 173.906 174.600 0.070 0.000 1.109 26 S CA -0.498 57.734 58.200 0.053 0.000 1.099 26 S CB 1.540 64.680 63.200 -0.099 0.000 1.004 26 S HN 0.711 nan 8.310 nan 0.000 0.475 27 V N 5.002 124.932 119.914 0.027 0.000 2.487 27 V HA 0.406 4.526 4.120 0.000 0.000 0.298 27 V C -2.534 173.561 176.094 0.001 0.000 1.028 27 V CA -2.472 59.777 62.300 -0.086 0.000 0.860 27 V CB 1.553 33.042 31.823 -0.557 0.000 0.991 27 V HN 0.579 nan 8.190 nan 0.000 0.427 28 P HA 0.022 nan 4.420 nan 0.000 0.264 28 P C 0.546 177.752 177.300 -0.156 0.000 1.183 28 P CA 0.204 63.113 63.100 -0.319 0.000 0.763 28 P CB 0.361 31.937 31.700 -0.207 0.000 0.807 29 F N 3.697 123.486 119.950 -0.267 0.000 2.126 29 F HA -0.238 4.289 4.527 0.000 0.000 0.299 29 F C 1.871 177.656 175.800 -0.024 0.000 1.096 29 F CA 1.814 59.749 58.000 -0.107 0.000 1.255 29 F CB -0.120 38.815 39.000 -0.107 0.000 0.997 29 F HN 0.287 nan 8.300 nan 0.000 0.479 30 E N 0.282 120.529 120.200 0.078 0.000 2.338 30 E HA -0.099 4.251 4.350 0.000 0.000 0.197 30 E C 2.071 178.641 176.600 -0.051 0.000 1.007 30 E CA 0.960 57.375 56.400 0.025 0.000 0.849 30 E CB -0.238 29.504 29.700 0.071 0.000 0.774 30 E HN 0.542 nan 8.360 nan 0.000 0.506 31 I N -1.186 119.345 120.570 -0.065 0.000 2.429 31 I HA -0.162 4.008 4.170 0.000 0.000 0.247 31 I C 1.835 177.920 176.117 -0.054 0.000 1.099 31 I CA 0.468 61.750 61.300 -0.029 0.000 1.422 31 I CB -0.235 37.757 38.000 -0.014 0.000 1.112 31 I HN 0.111 nan 8.210 nan 0.000 0.430 32 Y N 2.315 122.430 120.300 -0.308 0.000 2.128 32 Y HA -0.330 4.220 4.550 0.000 0.000 0.284 32 Y C 2.906 178.763 175.900 -0.072 0.000 1.154 32 Y CA 2.031 59.956 58.100 -0.291 0.000 1.149 32 Y CB -0.243 37.954 38.460 -0.439 0.000 0.976 32 Y HN 0.230 nan 8.280 nan 0.000 0.505 33 S N -0.436 115.111 115.700 -0.255 0.000 2.442 33 S HA -0.159 4.311 4.470 0.000 0.000 0.236 33 S C 1.400 175.928 174.600 -0.120 0.000 1.007 33 S CA 1.378 59.416 58.200 -0.269 0.000 0.965 33 S CB -0.375 62.419 63.200 -0.676 0.000 0.773 33 S HN 0.542 nan 8.310 nan 0.000 0.504 34 N N 1.170 119.797 118.700 -0.122 0.000 2.236 34 N HA 0.235 4.975 4.740 0.000 0.000 0.196 34 N C -0.311 175.120 175.510 -0.130 0.000 1.114 34 N CA 0.237 53.225 53.050 -0.105 0.000 0.859 34 N CB 0.636 39.091 38.487 -0.054 0.000 0.982 34 N HN 0.699 nan 8.380 nan 0.000 0.493 35 E N 0.906 121.032 120.200 -0.123 0.000 2.367 35 E HA 0.103 4.453 4.350 0.000 0.000 0.292 35 E C -1.653 174.937 176.600 -0.016 0.000 0.900 35 E CA -0.506 55.823 56.400 -0.117 0.000 0.807 35 E CB 0.635 30.352 29.700 0.028 0.000 1.337 35 E HN 0.230 nan 8.360 nan 0.000 0.394 36 H N 2.742 121.746 119.070 -0.109 0.000 3.087 36 H HA 0.414 4.970 4.556 0.000 0.000 0.348 36 H C -1.310 173.965 175.328 -0.089 0.000 1.092 36 H CA -1.089 54.902 56.048 -0.096 0.000 1.285 36 H CB 1.250 30.773 29.762 -0.399 0.000 1.875 36 H HN 0.396 nan 8.280 nan 0.000 0.512 37 R N 3.808 124.346 120.500 0.062 0.000 2.265 37 R HA 0.434 4.774 4.340 0.000 0.000 0.328 37 R C -0.955 175.413 176.300 0.113 0.000 0.969 37 R CA -0.661 55.449 56.100 0.017 0.000 0.832 37 R CB 0.630 30.911 30.300 -0.033 0.000 1.139 37 R HN 0.643 nan 8.270 nan 0.000 0.457 38 I N 5.195 125.774 120.570 0.016 0.000 2.361 38 I HA 0.224 4.394 4.170 0.000 0.000 0.282 38 I C 0.826 176.859 176.117 -0.139 0.000 1.075 38 I CA -0.353 60.937 61.300 -0.016 0.000 1.205 38 I CB 1.626 39.575 38.000 -0.084 0.000 1.406 38 I HN 0.737 nan 8.210 nan 0.000 0.481 39 A N 4.476 127.065 122.820 -0.385 0.000 2.081 39 A HA 0.080 4.400 4.320 0.000 0.000 0.214 39 A C 0.416 177.914 177.584 -0.143 0.000 1.158 39 A CA 0.924 52.647 52.037 -0.523 0.000 0.724 39 A CB -0.227 17.992 19.000 -1.302 0.000 0.826 39 A HN 0.783 nan 8.150 nan 0.000 0.463 40 D N -4.268 116.182 120.400 0.083 0.000 2.768 40 D HA 0.508 5.148 4.640 0.000 0.000 0.327 40 D C -0.055 176.370 176.300 0.207 0.000 1.302 40 D CA 0.082 54.159 54.000 0.128 0.000 0.897 40 D CB 0.755 41.674 40.800 0.199 0.000 1.420 40 D HN -0.006 nan 8.370 nan 0.000 0.494 41 A N -1.030 121.791 122.820 0.001 0.000 2.379 41 A HA 0.094 4.414 4.320 0.000 0.000 0.236 41 A C 0.101 177.685 177.584 0.000 0.000 1.272 41 A CA -0.207 51.864 52.037 0.056 0.000 0.886 41 A CB -0.582 18.344 19.000 -0.124 0.000 0.962 41 A HN 0.488 nan 8.150 nan 0.000 0.504 42 H N 0.497 119.740 119.070 0.289 0.000 2.768 42 H HA 0.331 4.887 4.556 0.000 0.000 0.219 42 H C -0.830 174.807 175.328 0.514 0.000 1.898 42 H CA 0.365 56.595 56.048 0.303 0.000 1.313 42 H CB -0.985 28.827 29.762 0.083 0.000 1.701 42 H HN 0.686 nan 8.280 nan 0.000 0.534 43 Y N -1.308 119.230 120.300 0.396 0.000 2.670 43 Y HA 0.548 5.098 4.550 0.000 0.000 0.334 43 Y C -1.543 174.526 175.900 0.282 0.000 1.185 43 Y CA -1.281 56.942 58.100 0.205 0.000 1.053 43 Y CB 1.335 39.876 38.460 0.135 0.000 1.298 43 Y HN -0.117 nan 8.280 nan 0.000 0.459 44 Q N 1.660 121.529 119.800 0.116 0.000 2.289 44 Q HA 0.479 4.819 4.340 0.000 0.000 0.270 44 Q C -1.292 174.745 176.000 0.062 0.000 1.038 44 Q CA -0.530 55.269 55.803 -0.007 0.000 0.812 44 Q CB 2.625 31.475 28.738 0.186 0.000 1.300 44 Q HN 0.968 nan 8.270 nan 0.000 0.427 45 T N -1.255 113.231 114.554 -0.114 0.000 2.908 45 T HA 0.860 5.210 4.350 0.000 0.000 0.290 45 T C -0.676 173.740 174.700 -0.474 0.000 1.034 45 T CA -0.486 61.539 62.100 -0.126 0.000 1.010 45 T CB 0.901 69.734 68.868 -0.059 0.000 1.068 45 T HN 0.280 nan 8.240 nan 0.000 0.481 46 F N 1.552 121.492 119.950 -0.017 0.000 2.573 46 F HA 0.538 5.065 4.527 0.000 0.000 0.316 46 F C -2.627 173.134 175.800 -0.065 0.000 1.148 46 F CA -2.269 55.712 58.000 -0.032 0.000 0.940 46 F CB 2.483 41.461 39.000 -0.038 0.000 1.214 46 F HN 0.395 nan 8.300 nan 0.000 0.448 47 P HA 0.416 nan 4.420 nan 0.000 0.278 47 P C -0.900 176.442 177.300 0.069 0.000 1.238 47 P CA -0.328 62.819 63.100 0.079 0.000 0.794 47 P CB 1.492 33.234 31.700 0.070 0.000 0.955 48 S N -0.018 115.715 115.700 0.054 0.000 2.588 48 S HA 0.267 4.737 4.470 0.000 0.000 0.269 48 S C 0.605 175.245 174.600 0.067 0.000 1.157 48 S CA -0.774 57.444 58.200 0.029 0.000 0.824 48 S CB 1.163 64.353 63.200 -0.018 0.000 1.126 48 S HN 0.364 nan 8.310 nan 0.000 0.464 49 E N 0.705 120.928 120.200 0.038 0.000 2.208 49 E HA 0.045 4.395 4.350 0.000 0.000 0.193 49 E C 0.049 176.742 176.600 0.156 0.000 0.988 49 E CA 0.732 57.170 56.400 0.063 0.000 0.828 49 E CB -0.029 29.681 29.700 0.016 0.000 0.763 49 E HN 0.488 nan 8.360 nan 0.000 0.478 50 K N 0.317 120.762 120.400 0.075 0.000 2.328 50 K HA 0.543 4.863 4.320 0.000 0.000 0.246 50 K C -0.890 175.553 176.600 -0.261 0.000 0.955 50 K CA -0.701 55.569 56.287 -0.029 0.000 0.817 50 K CB 2.165 34.622 32.500 -0.071 0.000 1.208 50 K HN -0.092 nan 8.250 nan 0.000 0.432 51 A N 1.186 123.596 122.820 -0.683 0.000 2.484 51 A HA 0.303 4.623 4.320 0.000 0.000 0.268 51 A C 0.939 178.281 177.584 -0.404 0.000 1.114 51 A CA 0.200 51.777 52.037 -0.767 0.000 0.780 51 A CB 0.036 18.474 19.000 -0.937 0.000 1.061 51 A HN 0.878 nan 8.150 nan 0.000 0.505 52 A N 3.162 125.732 122.820 -0.417 0.000 2.067 52 A HA 0.318 4.638 4.320 0.000 0.000 0.217 52 A C 0.350 177.739 177.584 -0.326 0.000 1.156 52 A CA 0.860 52.640 52.037 -0.429 0.000 0.683 52 A CB -0.100 18.533 19.000 -0.611 0.000 0.808 52 A HN 0.728 nan 8.150 nan 0.000 0.455 53 Y N -1.853 118.385 120.300 -0.103 0.000 2.528 53 Y HA 0.410 4.960 4.550 0.000 0.000 0.335 53 Y C 1.786 177.641 175.900 -0.075 0.000 1.093 53 Y CA -1.046 57.011 58.100 -0.071 0.000 1.134 53 Y CB 0.517 38.948 38.460 -0.048 0.000 1.253 53 Y HN -0.003 nan 8.280 nan 0.000 0.478 54 T N -0.204 114.433 114.554 0.139 0.000 2.674 54 T HA -0.089 4.261 4.350 0.000 0.000 0.265 54 T C 0.438 175.163 174.700 0.042 0.000 1.039 54 T CA 1.632 63.764 62.100 0.053 0.000 1.150 54 T CB -0.314 68.574 68.868 0.033 0.000 0.864 54 T HN 0.561 nan 8.240 nan 0.000 0.427 55 T N 3.481 118.069 114.554 0.057 0.000 2.738 55 T HA 0.424 4.774 4.350 0.000 0.000 0.293 55 T C -0.390 174.352 174.700 0.069 0.000 0.913 55 T CA -0.273 61.859 62.100 0.055 0.000 1.103 55 T CB 0.646 69.544 68.868 0.049 0.000 0.880 55 T HN -0.055 nan 8.240 nan 0.000 0.526 56 V N 4.807 124.753 119.914 0.054 0.000 2.448 56 V HA 0.294 4.414 4.120 0.000 0.000 0.295 56 V C 0.441 176.595 176.094 0.099 0.000 1.025 56 V CA -1.009 61.325 62.300 0.057 0.000 0.859 56 V CB 1.781 33.608 31.823 0.006 0.000 0.988 56 V HN 0.639 nan 8.190 nan 0.000 0.431 57 V N 4.942 124.932 119.914 0.127 0.000 2.655 57 V HA 0.080 4.200 4.120 0.000 0.000 0.300 57 V C 1.576 177.751 176.094 0.136 0.000 1.044 57 V CA 1.205 63.594 62.300 0.148 0.000 1.095 57 V CB 1.376 33.292 31.823 0.156 0.000 0.952 57 V HN 1.162 nan 8.190 nan 0.000 0.485 58 T N 0.596 115.223 114.554 0.122 0.000 2.988 58 T HA 0.110 4.461 4.350 0.000 0.000 0.240 58 T C 0.325 175.081 174.700 0.092 0.000 1.014 58 T CA 0.488 62.648 62.100 0.100 0.000 1.155 58 T CB 0.155 69.071 68.868 0.080 0.000 0.872 58 T HN 0.750 nan 8.240 nan 0.000 0.440 59 D N -0.159 120.302 120.400 0.102 0.000 2.566 59 D HA 0.661 5.301 4.640 0.000 0.000 0.254 59 D C 1.317 177.698 176.300 0.135 0.000 1.090 59 D CA -0.408 53.650 54.000 0.096 0.000 1.034 59 D CB 1.286 42.129 40.800 0.071 0.000 1.434 59 D HN 0.165 nan 8.370 nan 0.000 0.509 60 A N 0.377 123.269 122.820 0.120 0.000 1.908 60 A HA 0.033 4.353 4.320 0.000 0.000 0.218 60 A C 2.125 179.798 177.584 0.148 0.000 1.181 60 A CA 2.815 54.945 52.037 0.156 0.000 0.627 60 A CB -1.323 17.739 19.000 0.102 0.000 0.818 60 A HN 0.766 nan 8.150 nan 0.000 0.445 61 A N -0.300 122.575 122.820 0.092 0.000 1.972 61 A HA -0.173 4.147 4.320 0.000 0.000 0.219 61 A C 1.837 179.464 177.584 0.071 0.000 1.169 61 A CA 2.127 54.199 52.037 0.058 0.000 0.635 61 A CB -0.602 18.421 19.000 0.038 0.000 0.810 61 A HN 0.553 nan 8.150 nan 0.000 0.446 62 D N -1.425 119.043 120.400 0.113 0.000 2.144 62 D HA -0.186 4.454 4.640 0.000 0.000 0.200 62 D C 1.753 178.176 176.300 0.205 0.000 0.978 62 D CA 1.240 55.318 54.000 0.130 0.000 0.833 62 D CB -0.373 40.508 40.800 0.135 0.000 0.961 62 D HN 0.678 nan 8.370 nan 0.000 0.470 63 W N 1.285 122.609 121.300 0.040 0.000 2.381 63 W HA -0.150 4.510 4.660 0.000 0.000 0.301 63 W C 1.985 178.526 176.519 0.036 0.000 1.205 63 W CA 0.553 57.928 57.345 0.051 0.000 1.285 63 W CB -0.113 29.387 29.460 0.066 0.000 1.133 63 W HN -0.073 nan 8.180 nan 0.000 0.521 64 R N -0.100 120.287 120.500 -0.189 0.000 2.103 64 R HA -0.163 4.178 4.340 0.000 0.000 0.242 64 R C 2.191 178.326 176.300 -0.276 0.000 1.142 64 R CA 2.342 58.242 56.100 -0.332 0.000 0.960 64 R CB -0.893 29.318 30.300 -0.149 0.000 0.858 64 R HN 0.151 nan 8.270 nan 0.000 0.439 65 T N 1.022 115.494 114.554 -0.137 0.000 2.674 65 T HA -0.117 4.233 4.350 0.000 0.000 0.265 65 T C 1.690 176.317 174.700 -0.120 0.000 1.039 65 T CA 1.273 63.318 62.100 -0.092 0.000 1.150 65 T CB -0.028 68.826 68.868 -0.024 0.000 0.864 65 T HN 0.299 nan 8.240 nan 0.000 0.427 66 K N 1.051 121.396 120.400 -0.091 0.000 2.148 66 K HA -0.031 4.289 4.320 0.000 0.000 0.204 66 K C 2.287 178.736 176.600 -0.251 0.000 1.050 66 K CA 0.967 57.218 56.287 -0.060 0.000 0.942 66 K CB -0.245 32.357 32.500 0.171 0.000 0.724 66 K HN 0.399 nan 8.250 nan 0.000 0.446 67 N N 0.697 119.011 118.700 -0.644 0.000 2.188 67 N HA -0.139 4.601 4.740 0.000 0.000 0.184 67 N C 1.833 177.143 175.510 -0.333 0.000 1.018 67 N CA 0.773 53.355 53.050 -0.781 0.000 0.858 67 N CB 0.048 37.718 38.487 -1.362 0.000 0.989 67 N HN 0.144 nan 8.380 nan 0.000 0.426 68 A N 0.874 123.554 122.820 -0.233 0.000 1.898 68 A HA 0.048 4.368 4.320 0.000 0.000 0.216 68 A C 2.267 179.819 177.584 -0.054 0.000 1.181 68 A CA 1.480 53.488 52.037 -0.048 0.000 0.620 68 A CB -0.801 18.161 19.000 -0.063 0.000 0.819 68 A HN 0.449 nan 8.150 nan 0.000 0.442 69 A N -0.595 122.147 122.820 -0.131 0.000 2.070 69 A HA -0.056 4.264 4.320 0.000 0.000 0.220 69 A C 2.078 179.538 177.584 -0.207 0.000 1.159 69 A CA 1.483 53.449 52.037 -0.118 0.000 0.656 69 A CB -0.619 18.325 19.000 -0.093 0.000 0.800 69 A HN 0.540 nan 8.150 nan 0.000 0.453 70 M N -1.503 117.842 119.600 -0.426 0.000 2.446 70 M HA -0.069 4.411 4.480 0.000 0.000 0.263 70 M C -0.109 175.729 176.300 -0.770 0.000 1.066 70 M CA 1.095 55.975 55.300 -0.700 0.000 1.087 70 M CB -0.142 31.807 32.600 -1.086 0.000 1.406 70 M HN 0.486 nan 8.290 nan 0.000 0.459 71 F N -1.425 118.534 119.950 0.015 0.000 2.835 71 F HA 0.266 4.793 4.527 0.000 0.000 0.342 71 F C 0.148 175.955 175.800 0.012 0.000 1.202 71 F CA -0.551 57.471 58.000 0.037 0.000 1.240 71 F CB -0.083 38.935 39.000 0.030 0.000 1.005 71 F HN -0.312 nan 8.300 nan 0.000 0.507 72 T N 2.965 117.561 114.554 0.070 0.000 2.756 72 T HA 0.406 4.756 4.350 0.000 0.000 0.290 72 T C -2.472 172.230 174.700 0.004 0.000 0.985 72 T CA -1.500 60.623 62.100 0.038 0.000 0.955 72 T CB 1.444 70.315 68.868 0.006 0.000 0.930 72 T HN -0.177 nan 8.240 nan 0.000 0.451 73 P HA 0.424 nan 4.420 nan 0.000 0.274 73 P C -0.311 176.974 177.300 -0.026 0.000 1.231 73 P CA -0.373 62.716 63.100 -0.020 0.000 0.790 73 P CB 0.654 32.353 31.700 -0.002 0.000 0.951 74 T N -1.878 112.651 114.554 -0.041 0.000 2.841 74 T HA 0.583 4.933 4.350 0.000 0.000 0.296 74 T C -3.063 171.617 174.700 -0.033 0.000 1.166 74 T CA -2.635 59.445 62.100 -0.034 0.000 1.007 74 T CB 0.879 69.725 68.868 -0.038 0.000 1.253 74 T HN -0.012 nan 8.240 nan 0.000 0.511 75 P HA 0.274 nan 4.420 nan 0.000 0.271 75 P C 0.496 177.781 177.300 -0.026 0.000 1.226 75 P CA -0.394 62.693 63.100 -0.022 0.000 0.765 75 P CB 0.444 32.134 31.700 -0.016 0.000 0.835 76 V N 0.000 119.899 119.914 -0.025 0.000 2.409 76 V HA 0.000 4.120 4.120 0.000 0.000 0.244 76 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 76 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 76 V HN 0.000 nan 8.190 nan 0.000 0.556