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 2x6l_1_B DATA FIRST_RESID 5 DATA SEQUENCE SDPPTAccFS YTARKLPRNF VVDYYETSSL cSQPAVVFQT KRSKQVcADP DATA SEQUENCE SESWVQEYVY DLELN 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.591 174.600 -0.015 0.000 1.055 5 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 5 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 6 D N 2.652 123.044 120.400 -0.013 0.000 2.861 6 D HA 0.359 5.005 4.640 0.009 0.000 0.357 6 D C -2.448 173.845 176.300 -0.011 0.000 1.250 6 D CA -0.579 53.415 54.000 -0.011 0.000 0.802 6 D CB 0.870 41.666 40.800 -0.007 0.000 1.141 6 D HN 0.248 nan 8.370 nan 0.000 0.489 7 P HA 0.276 nan 4.420 nan 0.000 0.273 7 P C -2.236 175.057 177.300 -0.012 0.000 1.250 7 P CA -0.848 62.242 63.100 -0.016 0.000 0.793 7 P CB -0.109 31.575 31.700 -0.027 0.000 1.011 8 P HA 0.220 nan 4.420 nan 0.000 0.276 8 P C -0.856 176.439 177.300 -0.008 0.000 1.244 8 P CA -0.198 62.903 63.100 0.001 0.000 0.801 8 P CB 0.569 32.276 31.700 0.012 0.000 1.006 9 T N 0.377 114.931 114.554 0.001 0.000 2.859 9 T HA 0.558 4.913 4.350 0.009 0.000 0.281 9 T C -0.113 174.591 174.700 0.007 0.000 1.005 9 T CA -0.388 61.706 62.100 -0.010 0.000 1.025 9 T CB 1.306 70.170 68.868 -0.007 0.000 0.977 9 T HN 0.517 nan 8.240 nan 0.000 0.458 10 A N 1.773 124.597 122.820 0.007 0.000 2.354 10 A HA 0.556 4.881 4.320 0.009 0.000 0.281 10 A C 0.120 177.710 177.584 0.010 0.000 1.174 10 A CA -0.517 51.550 52.037 0.049 0.000 0.828 10 A CB -0.414 18.674 19.000 0.146 0.000 1.099 10 A HN 0.958 nan 8.150 nan 0.000 0.516 11 c N 1.105 119.667 118.600 -0.063 0.000 2.667 11 c HA 0.685 5.261 4.570 0.009 0.000 0.323 11 c C 0.034 173.897 174.090 -0.377 0.000 1.214 11 c CA -0.579 55.595 56.329 -0.258 0.000 1.721 11 c CB 1.251 43.523 42.510 -0.396 0.000 2.275 11 c HN 0.860 nan 8.230 nan 0.000 0.491 12 c N 1.468 119.757 118.600 -0.517 0.000 2.345 12 c HA 0.537 5.113 4.570 0.009 0.000 0.323 12 c C 0.381 174.045 174.090 -0.710 0.000 1.276 12 c CA -0.362 55.696 56.329 -0.451 0.000 1.543 12 c CB -0.328 42.036 42.510 -0.242 0.000 2.211 12 c HN 0.924 nan 8.230 nan 0.000 0.493 13 F N 1.363 121.211 119.950 -0.170 0.000 2.704 13 F HA 0.201 4.732 4.527 0.007 0.000 0.304 13 F C 1.358 176.988 175.800 -0.283 0.000 1.094 13 F CA 0.066 57.953 58.000 -0.189 0.000 1.275 13 F CB 0.130 39.071 39.000 -0.099 0.000 1.073 13 F HN 0.600 nan 8.300 nan 0.000 0.586 14 S N -1.370 114.195 115.700 -0.226 0.000 2.541 14 S HA 0.652 5.128 4.470 0.009 0.000 0.271 14 S C -1.418 172.983 174.600 -0.332 0.000 1.133 14 S CA -0.669 57.364 58.200 -0.279 0.000 0.876 14 S CB 1.399 64.566 63.200 -0.055 0.000 1.105 14 S HN 0.006 nan 8.310 nan 0.000 0.470 15 Y N 0.682 121.018 120.300 0.059 0.000 2.446 15 Y HA 0.617 5.171 4.550 0.007 0.000 0.338 15 Y C 1.288 177.246 175.900 0.097 0.000 1.055 15 Y CA -0.782 57.358 58.100 0.066 0.000 1.101 15 Y CB 1.383 39.876 38.460 0.054 0.000 1.221 15 Y HN 0.829 nan 8.280 nan 0.000 0.460 16 T N 0.802 115.534 114.554 0.297 0.000 2.908 16 T HA 0.251 4.607 4.350 0.009 0.000 0.325 16 T C 0.905 175.748 174.700 0.238 0.000 1.092 16 T CA 0.518 62.761 62.100 0.238 0.000 1.125 16 T CB 0.367 69.390 68.868 0.258 0.000 1.016 16 T HN 0.859 nan 8.240 nan 0.000 0.550 17 A N 4.629 127.543 122.820 0.158 0.000 2.343 17 A HA 0.292 4.618 4.320 0.009 0.000 0.223 17 A C 0.733 178.356 177.584 0.064 0.000 1.214 17 A CA -0.177 51.934 52.037 0.123 0.000 0.900 17 A CB 0.307 19.358 19.000 0.086 0.000 0.942 17 A HN 0.739 nan 8.150 nan 0.000 0.507 18 R N 0.899 121.417 120.500 0.029 0.000 2.393 18 R HA 0.367 4.712 4.340 0.009 0.000 0.310 18 R C -0.570 175.529 176.300 -0.336 0.000 0.968 18 R CA -0.631 55.402 56.100 -0.112 0.000 0.867 18 R CB 1.233 31.484 30.300 -0.082 0.000 1.124 18 R HN 0.263 nan 8.270 nan 0.000 0.450 19 K N 3.802 123.803 120.400 -0.666 0.000 2.416 19 K HA 0.120 4.446 4.320 0.009 0.000 0.283 19 K C -0.411 175.575 176.600 -1.022 0.000 1.037 19 K CA -0.243 55.136 56.287 -1.512 0.000 0.995 19 K CB 0.465 32.114 32.500 -1.418 0.000 0.938 19 K HN 0.502 nan 8.250 nan 0.000 0.475 20 L N 6.861 127.407 121.223 -1.129 0.000 2.397 20 L HA 0.239 4.585 4.340 0.009 0.000 0.271 20 L C -1.914 174.742 176.870 -0.356 0.000 1.148 20 L CA -2.251 52.314 54.840 -0.459 0.000 0.825 20 L CB 0.776 42.747 42.059 -0.146 0.000 1.117 20 L HN 0.616 nan 8.230 nan 0.000 0.456 21 P HA 0.004 nan 4.420 nan 0.000 0.264 21 P C 0.051 177.236 177.300 -0.193 0.000 1.193 21 P CA -0.196 62.620 63.100 -0.473 0.000 0.763 21 P CB 0.620 31.602 31.700 -1.197 0.000 0.810 22 R N 4.373 124.801 120.500 -0.121 0.000 2.096 22 R HA -0.199 4.146 4.340 0.009 0.000 0.240 22 R C 0.983 177.194 176.300 -0.147 0.000 1.139 22 R CA 2.150 58.075 56.100 -0.291 0.000 0.952 22 R CB -1.200 28.877 30.300 -0.371 0.000 0.854 22 R HN 0.475 nan 8.270 nan 0.000 0.436 23 N N -0.770 117.899 118.700 -0.053 0.000 2.449 23 N HA 0.064 4.809 4.740 0.009 0.000 0.191 23 N C 0.462 176.157 175.510 0.307 0.000 1.161 23 N CA 0.067 53.165 53.050 0.080 0.000 0.863 23 N CB 0.063 38.592 38.487 0.070 0.000 0.980 23 N HN 0.238 nan 8.380 nan 0.000 0.458 24 F N -0.054 119.887 119.950 -0.014 0.000 2.615 24 F HA 0.090 4.622 4.527 0.008 0.000 0.297 24 F C 0.492 176.312 175.800 0.034 0.000 1.124 24 F CA -0.219 57.788 58.000 0.011 0.000 1.451 24 F CB 0.524 39.530 39.000 0.009 0.000 1.103 24 F HN -0.134 nan 8.300 nan 0.000 0.569 25 V N 1.479 121.519 119.914 0.209 0.000 2.394 25 V HA 0.084 4.209 4.120 0.009 0.000 0.282 25 V C 0.776 176.957 176.094 0.144 0.000 1.031 25 V CA -0.358 62.044 62.300 0.170 0.000 0.881 25 V CB 1.574 33.468 31.823 0.118 0.000 0.982 25 V HN 0.082 nan 8.190 nan 0.000 0.451 26 V N -0.283 119.735 119.914 0.174 0.000 3.477 26 V HA 0.562 4.687 4.120 0.009 0.000 0.297 26 V C 0.043 176.248 176.094 0.185 0.000 1.433 26 V CA 0.373 62.759 62.300 0.145 0.000 1.052 26 V CB 0.544 32.432 31.823 0.107 0.000 0.895 26 V HN 0.799 nan 8.190 nan 0.000 0.438 27 D N -0.773 119.789 120.400 0.270 0.000 2.807 27 D HA 0.365 5.010 4.640 0.009 0.000 0.279 27 D C -1.714 174.841 176.300 0.426 0.000 1.247 27 D CA -0.072 54.110 54.000 0.304 0.000 0.749 27 D CB 1.915 42.829 40.800 0.189 0.000 1.264 27 D HN 0.351 nan 8.370 nan 0.000 0.421 28 Y N -0.586 119.805 120.300 0.152 0.000 2.625 28 Y HA 0.754 5.310 4.550 0.009 0.000 0.338 28 Y C -1.757 174.158 175.900 0.026 0.000 1.123 28 Y CA -1.095 56.997 58.100 -0.015 0.000 1.046 28 Y CB 1.264 39.651 38.460 -0.121 0.000 1.299 28 Y HN 0.450 nan 8.280 nan 0.000 0.464 29 Y N -0.643 119.419 120.300 -0.397 0.000 2.638 29 Y HA 0.750 5.306 4.550 0.010 0.000 0.335 29 Y C -1.693 174.087 175.900 -0.200 0.000 1.155 29 Y CA -1.632 56.161 58.100 -0.512 0.000 1.046 29 Y CB 1.642 39.919 38.460 -0.305 0.000 1.303 29 Y HN 0.771 nan 8.280 nan 0.000 0.460 30 E N 1.091 121.356 120.200 0.108 0.000 2.191 30 E HA 0.475 4.830 4.350 0.009 0.000 0.274 30 E C -0.733 175.976 176.600 0.182 0.000 0.948 30 E CA -0.783 55.668 56.400 0.086 0.000 0.802 30 E CB 1.444 31.188 29.700 0.074 0.000 1.137 30 E HN 0.795 nan 8.360 nan 0.000 0.397 31 T N 1.081 115.696 114.554 0.102 0.000 2.913 31 T HA 0.209 4.564 4.350 0.009 0.000 0.297 31 T C 0.610 175.334 174.700 0.040 0.000 1.029 31 T CA -0.692 61.475 62.100 0.111 0.000 1.104 31 T CB 1.369 70.260 68.868 0.039 0.000 0.964 31 T HN 0.405 nan 8.240 nan 0.000 0.532 32 S N 1.477 117.188 115.700 0.019 0.000 2.537 32 S HA -0.033 4.443 4.470 0.009 0.000 0.280 32 S C 1.618 176.213 174.600 -0.008 0.000 1.335 32 S CA 0.067 58.263 58.200 -0.006 0.000 1.025 32 S CB -0.063 63.128 63.200 -0.016 0.000 0.836 32 S HN 1.240 nan 8.310 nan 0.000 0.523 33 S N 3.428 119.124 115.700 -0.008 0.000 2.527 33 S HA 0.082 4.557 4.470 0.009 0.000 0.222 33 S C 1.615 176.213 174.600 -0.004 0.000 0.985 33 S CA 0.368 58.565 58.200 -0.005 0.000 0.921 33 S CB -0.540 62.658 63.200 -0.004 0.000 0.772 33 S HN 0.696 nan 8.310 nan 0.000 0.529 34 L N 1.188 122.408 121.223 -0.005 0.000 2.291 34 L HA 0.102 4.448 4.340 0.009 0.000 0.214 34 L C 1.331 178.203 176.870 0.003 0.000 1.120 34 L CA -0.262 54.579 54.840 0.002 0.000 0.799 34 L CB -0.786 41.274 42.059 0.002 0.000 0.925 34 L HN 0.361 nan 8.230 nan 0.000 0.446 35 c N -0.143 118.447 118.600 -0.017 0.000 2.705 35 c HA 0.022 4.598 4.570 0.009 0.000 0.382 35 c C 2.309 176.385 174.090 -0.023 0.000 1.322 35 c CA 0.104 56.406 56.329 -0.045 0.000 2.290 35 c CB 1.094 43.535 42.510 -0.115 0.000 2.650 35 c HN 0.539 nan 8.230 nan 0.000 0.695 36 S N 0.082 115.772 115.700 -0.016 0.000 2.489 36 S HA -0.016 4.460 4.470 0.009 0.000 0.228 36 S C 0.236 174.848 174.600 0.020 0.000 0.995 36 S CA 0.428 58.653 58.200 0.041 0.000 0.934 36 S CB -0.304 62.980 63.200 0.141 0.000 0.771 36 S HN 0.930 nan 8.310 nan 0.000 0.522 37 Q N -0.426 119.359 119.800 -0.025 0.000 2.482 37 Q HA 0.691 5.036 4.340 0.009 0.000 0.286 37 Q C -3.535 172.472 176.000 0.010 0.000 1.007 37 Q CA -2.266 53.544 55.803 0.013 0.000 0.801 37 Q CB 0.775 29.541 28.738 0.048 0.000 1.455 37 Q HN 0.003 nan 8.270 nan 0.000 0.398 38 P HA 0.600 nan 4.420 nan 0.000 0.278 38 P C -1.469 175.869 177.300 0.065 0.000 1.238 38 P CA -0.233 62.881 63.100 0.024 0.000 0.794 38 P CB 1.328 33.028 31.700 0.000 0.000 0.955 39 A N 1.352 124.184 122.820 0.021 0.000 2.601 39 A HA 0.626 4.952 4.320 0.009 0.000 0.291 39 A C -1.531 175.999 177.584 -0.089 0.000 1.075 39 A CA -0.512 51.548 52.037 0.038 0.000 0.671 39 A CB 1.014 20.098 19.000 0.139 0.000 1.277 39 A HN 0.275 nan 8.150 nan 0.000 0.417 40 V N 0.518 120.319 119.914 -0.188 0.000 2.628 40 V HA 0.623 4.748 4.120 0.009 0.000 0.306 40 V C -0.532 175.282 176.094 -0.466 0.000 1.045 40 V CA -0.589 61.498 62.300 -0.355 0.000 0.905 40 V CB 1.737 33.234 31.823 -0.544 0.000 0.997 40 V HN 0.738 nan 8.190 nan 0.000 0.436 41 V N 4.619 124.132 119.914 -0.668 0.000 2.409 41 V HA 0.490 4.616 4.120 0.009 0.000 0.291 41 V C -0.723 175.031 176.094 -0.567 0.000 1.020 41 V CA -0.463 61.439 62.300 -0.664 0.000 0.848 41 V CB 1.343 32.545 31.823 -1.035 0.000 0.990 41 V HN 0.629 nan 8.190 nan 0.000 0.430 42 F N 2.896 122.807 119.950 -0.066 0.000 2.404 42 F HA 0.464 4.996 4.527 0.007 0.000 0.339 42 F C 0.512 176.358 175.800 0.076 0.000 1.105 42 F CA -0.201 57.842 58.000 0.071 0.000 1.087 42 F CB 1.298 40.401 39.000 0.172 0.000 1.143 42 F HN 0.414 nan 8.300 nan 0.000 0.491 43 Q N 2.060 122.049 119.800 0.315 0.000 2.230 43 Q HA 0.391 4.736 4.340 0.009 0.000 0.253 43 Q C -0.216 175.920 176.000 0.226 0.000 0.919 43 Q CA -0.512 55.426 55.803 0.225 0.000 0.908 43 Q CB 1.680 30.529 28.738 0.184 0.000 1.245 43 Q HN 0.863 nan 8.270 nan 0.000 0.437 44 T N -0.350 114.303 114.554 0.165 0.000 2.910 44 T HA 0.307 4.663 4.350 0.009 0.000 0.279 44 T C 0.948 175.693 174.700 0.076 0.000 0.989 44 T CA -0.631 61.547 62.100 0.131 0.000 0.968 44 T CB 1.164 70.090 68.868 0.097 0.000 1.135 44 T HN 0.677 nan 8.240 nan 0.000 0.562 45 K N -0.196 120.222 120.400 0.031 0.000 2.057 45 K HA -0.015 4.310 4.320 0.009 0.000 0.207 45 K C 2.218 178.808 176.600 -0.016 0.000 1.049 45 K CA 1.150 57.437 56.287 -0.001 0.000 0.931 45 K CB -0.094 32.377 32.500 -0.049 0.000 0.714 45 K HN 0.470 nan 8.250 nan 0.000 0.440 46 R N 0.091 120.564 120.500 -0.044 0.000 2.319 46 R HA 0.070 4.415 4.340 0.009 0.000 0.204 46 R C 0.068 176.370 176.300 0.004 0.000 0.954 46 R CA 0.456 56.536 56.100 -0.032 0.000 1.066 46 R CB 0.235 30.499 30.300 -0.060 0.000 0.991 46 R HN 0.103 nan 8.270 nan 0.000 0.486 47 S N -0.050 115.667 115.700 0.028 0.000 3.482 47 S HA -0.170 4.306 4.470 0.009 0.000 0.294 47 S C -0.271 174.365 174.600 0.060 0.000 1.244 47 S CA 1.023 59.254 58.200 0.050 0.000 0.911 47 S CB -1.154 62.069 63.200 0.039 0.000 1.070 47 S HN 0.410 nan 8.310 nan 0.000 0.614 48 K N 1.434 121.870 120.400 0.060 0.000 2.138 48 K HA 0.513 4.839 4.320 0.009 0.000 0.251 48 K C 0.450 177.113 176.600 0.105 0.000 1.015 48 K CA -0.321 56.010 56.287 0.073 0.000 0.917 48 K CB 0.417 32.955 32.500 0.064 0.000 1.021 48 K HN 0.184 nan 8.250 nan 0.000 0.485 49 Q N 0.765 120.628 119.800 0.106 0.000 2.356 49 Q HA 0.456 4.802 4.340 0.009 0.000 0.270 49 Q C -1.240 174.829 176.000 0.115 0.000 1.058 49 Q CA -0.939 54.933 55.803 0.115 0.000 0.802 49 Q CB 2.374 31.177 28.738 0.110 0.000 1.303 49 Q HN 0.281 nan 8.270 nan 0.000 0.444 50 V N 1.280 121.277 119.914 0.138 0.000 2.482 50 V HA 0.262 4.387 4.120 0.009 0.000 0.295 50 V C -0.143 176.038 176.094 0.145 0.000 1.026 50 V CA -0.895 61.511 62.300 0.176 0.000 0.856 50 V CB 1.720 33.709 31.823 0.277 0.000 1.001 50 V HN 0.891 nan 8.190 nan 0.000 0.424 51 c N 4.383 123.051 118.600 0.114 0.000 2.632 51 c HA 0.733 5.309 4.570 0.009 0.000 0.415 51 c C 0.876 175.114 174.090 0.247 0.000 1.332 51 c CA -0.041 56.355 56.329 0.112 0.000 1.874 51 c CB -0.420 42.128 42.510 0.063 0.000 2.596 51 c HN 1.046 nan 8.230 nan 0.000 0.590 52 A N 2.640 125.584 122.820 0.207 0.000 2.422 52 A HA 0.581 4.907 4.320 0.009 0.000 0.302 52 A C -0.909 176.568 177.584 -0.179 0.000 1.041 52 A CA -0.378 51.742 52.037 0.140 0.000 0.708 52 A CB 0.888 19.984 19.000 0.160 0.000 1.257 52 A HN 0.782 nan 8.150 nan 0.000 0.414 53 D N 2.780 122.884 120.400 -0.493 0.000 2.343 53 D HA 0.333 4.979 4.640 0.009 0.000 0.255 53 D C -1.674 174.271 176.300 -0.591 0.000 1.187 53 D CA -1.652 51.718 54.000 -1.050 0.000 0.875 53 D CB 1.330 41.556 40.800 -0.957 0.000 1.136 53 D HN 0.131 nan 8.370 nan 0.000 0.469 54 P HA 0.001 nan 4.420 nan 0.000 0.233 54 P C 1.018 178.162 177.300 -0.260 0.000 1.167 54 P CA 0.397 63.306 63.100 -0.319 0.000 0.770 54 P CB 0.367 31.937 31.700 -0.216 0.000 0.837 55 S N -0.784 114.757 115.700 -0.266 0.000 2.515 55 S HA -0.010 4.466 4.470 0.009 0.000 0.231 55 S C 0.686 175.187 174.600 -0.165 0.000 0.987 55 S CA 0.493 58.586 58.200 -0.177 0.000 0.936 55 S CB -0.503 62.610 63.200 -0.145 0.000 0.766 55 S HN 0.327 nan 8.310 nan 0.000 0.528 56 E N 0.622 120.681 120.200 -0.235 0.000 2.231 56 E HA 0.243 4.599 4.350 0.009 0.000 0.277 56 E C 0.738 177.206 176.600 -0.219 0.000 0.999 56 E CA -0.260 56.024 56.400 -0.194 0.000 0.827 56 E CB 1.324 30.910 29.700 -0.191 0.000 1.101 56 E HN 0.048 nan 8.360 nan 0.000 0.393 57 S N 4.113 119.761 115.700 -0.088 0.000 2.369 57 S HA -0.190 4.286 4.470 0.009 0.000 0.225 57 S C 1.655 176.219 174.600 -0.060 0.000 1.043 57 S CA 2.010 60.179 58.200 -0.051 0.000 1.074 57 S CB -0.311 62.898 63.200 0.015 0.000 0.962 57 S HN 0.855 nan 8.310 nan 0.000 0.433 58 W N 1.629 122.857 121.300 -0.121 0.000 2.342 58 W HA -0.070 4.593 4.660 0.006 0.000 0.297 58 W C 1.601 177.937 176.519 -0.305 0.000 1.213 58 W CA 1.162 58.376 57.345 -0.217 0.000 1.251 58 W CB -1.213 28.065 29.460 -0.304 0.000 1.136 58 W HN 0.216 nan 8.180 nan 0.000 0.526 59 V N 2.672 121.909 119.914 -1.128 0.000 2.261 59 V HA -0.340 3.785 4.120 0.009 0.000 0.246 59 V C 2.933 178.865 176.094 -0.270 0.000 1.047 59 V CA 2.614 64.361 62.300 -0.923 0.000 1.015 59 V CB -1.136 30.153 31.823 -0.891 0.000 0.642 59 V HN 0.204 nan 8.190 nan 0.000 0.446 60 Q N -0.374 119.304 119.800 -0.204 0.000 2.135 60 Q HA -0.229 4.117 4.340 0.009 0.000 0.204 60 Q C 2.211 178.283 176.000 0.120 0.000 0.981 60 Q CA 1.405 57.200 55.803 -0.014 0.000 0.856 60 Q CB -0.338 28.385 28.738 -0.025 0.000 0.902 60 Q HN 0.640 nan 8.270 nan 0.000 0.425 61 E N 0.458 120.713 120.200 0.092 0.000 2.077 61 E HA -0.150 4.205 4.350 0.009 0.000 0.193 61 E C 1.875 178.675 176.600 0.334 0.000 0.989 61 E CA 1.181 57.694 56.400 0.190 0.000 0.800 61 E CB -0.323 29.516 29.700 0.232 0.000 0.746 61 E HN 0.591 nan 8.360 nan 0.000 0.452 62 Y N 0.287 120.631 120.300 0.074 0.000 2.263 62 Y HA -0.128 4.429 4.550 0.011 0.000 0.292 62 Y C 2.545 178.466 175.900 0.035 0.000 1.130 62 Y CA 0.096 58.247 58.100 0.085 0.000 1.179 62 Y CB 0.129 38.635 38.460 0.078 0.000 0.998 62 Y HN -0.145 nan 8.280 nan 0.000 0.532 63 V N -0.705 119.273 119.914 0.106 0.000 2.261 63 V HA -0.343 3.782 4.120 0.009 0.000 0.246 63 V C 1.774 177.744 176.094 -0.208 0.000 1.047 63 V CA 1.879 63.972 62.300 -0.345 0.000 1.015 63 V CB -0.828 30.722 31.823 -0.454 0.000 0.642 63 V HN 0.363 nan 8.190 nan 0.000 0.446 64 Y N 0.557 120.790 120.300 -0.112 0.000 2.193 64 Y HA -0.312 4.243 4.550 0.009 0.000 0.285 64 Y C 2.395 178.283 175.900 -0.021 0.000 1.166 64 Y CA 2.314 60.384 58.100 -0.050 0.000 1.181 64 Y CB -0.386 38.062 38.460 -0.021 0.000 0.976 64 Y HN 0.410 nan 8.280 nan 0.000 0.520 65 D N -0.745 119.739 120.400 0.140 0.000 2.162 65 D HA -0.101 4.544 4.640 0.009 0.000 0.203 65 D C 1.916 178.249 176.300 0.054 0.000 0.967 65 D CA 0.806 54.854 54.000 0.080 0.000 0.840 65 D CB -0.157 40.663 40.800 0.034 0.000 0.972 65 D HN 0.255 nan 8.370 nan 0.000 0.482 66 L N 0.015 121.271 121.223 0.055 0.000 2.156 66 L HA -0.018 4.328 4.340 0.009 0.000 0.208 66 L C 2.296 179.247 176.870 0.135 0.000 1.095 66 L CA 0.757 55.666 54.840 0.114 0.000 0.770 66 L CB -0.217 41.973 42.059 0.218 0.000 0.914 66 L HN 0.041 nan 8.230 nan 0.000 0.439 67 E N 0.607 120.860 120.200 0.088 0.000 2.028 67 E HA -0.152 4.203 4.350 0.009 0.000 0.190 67 E C 2.122 178.750 176.600 0.047 0.000 0.984 67 E CA 1.413 57.865 56.400 0.087 0.000 0.800 67 E CB -0.069 29.624 29.700 -0.011 0.000 0.758 67 E HN 0.336 nan 8.360 nan 0.000 0.448 68 L N 0.193 121.436 121.223 0.033 0.000 2.127 68 L HA 0.087 4.433 4.340 0.009 0.000 0.203 68 L C 0.892 177.787 176.870 0.042 0.000 1.080 68 L CA 0.229 55.092 54.840 0.038 0.000 0.768 68 L CB -0.408 41.685 42.059 0.057 0.000 0.924 68 L HN 0.050 nan 8.230 nan 0.000 0.444 69 N N 0.000 118.727 118.700 0.045 0.000 0.000 69 N HA 0.000 4.745 4.740 0.009 0.000 0.000 69 N CA 0.000 53.072 53.050 0.036 0.000 0.000 69 N CB 0.000 38.504 38.487 0.029 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000