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 3mxg_1_H DATA FIRST_RESID 1 DATA SEQUENCE ADcAKGKIEF SKYNEDDTFT VKVDGKEYWT SRWNLQPLLL SAQLTGMTVT DATA SEQUENCE IKSSTcESGS GFAEVQFNND 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 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.512 177.584 -0.121 0.000 0.000 1 A CA 0.000 51.988 52.037 -0.082 0.000 0.000 1 A CB 0.000 18.960 19.000 -0.066 0.000 0.000 2 D N 2.279 122.611 120.400 -0.113 0.000 2.348 2 D HA 0.265 4.905 4.640 0.000 0.000 0.259 2 D C 1.085 177.297 176.300 -0.148 0.000 1.296 2 D CA -0.024 53.891 54.000 -0.143 0.000 0.931 2 D CB 0.430 41.164 40.800 -0.110 0.000 1.067 2 D HN 0.485 nan 8.370 nan 0.000 0.503 3 c N 2.027 120.492 118.600 -0.225 0.000 2.485 3 c HA 0.392 4.962 4.570 0.000 0.000 0.278 3 c C 1.145 175.153 174.090 -0.137 0.000 1.356 3 c CA 0.107 56.312 56.329 -0.206 0.000 1.747 3 c CB -0.542 41.707 42.510 -0.436 0.000 2.001 3 c HN 0.707 nan 8.230 nan 0.000 0.501 4 A N -0.022 122.676 122.820 -0.204 0.000 2.512 4 A HA 0.614 4.934 4.320 0.000 0.000 0.294 4 A C -0.954 176.533 177.584 -0.162 0.000 1.054 4 A CA -0.408 51.557 52.037 -0.121 0.000 0.756 4 A CB 0.854 19.834 19.000 -0.033 0.000 1.293 4 A HN 0.294 nan 8.150 nan 0.000 0.395 5 K N 1.218 121.552 120.400 -0.110 0.000 2.267 5 K HA 0.798 5.118 4.320 0.000 0.000 0.246 5 K C 0.305 176.858 176.600 -0.078 0.000 0.954 5 K CA 0.344 56.567 56.287 -0.107 0.000 0.824 5 K CB 2.023 34.472 32.500 -0.085 0.000 1.167 5 K HN 1.987 nan 8.250 nan 0.000 0.431 6 G N 1.814 110.571 108.800 -0.072 0.000 2.302 6 G HA2 -0.005 3.955 3.960 0.000 0.000 0.276 6 G HA3 -0.005 3.955 3.960 0.000 0.000 0.276 6 G C -1.707 173.168 174.900 -0.041 0.000 1.316 6 G CA -0.836 44.235 45.100 -0.048 0.000 0.988 6 G HN 0.404 nan 8.290 nan 0.000 0.479 7 K N -0.349 120.037 120.400 -0.024 0.000 2.166 7 K HA 0.663 4.983 4.320 0.000 0.000 0.245 7 K C -0.219 176.373 176.600 -0.012 0.000 0.967 7 K CA -0.780 55.504 56.287 -0.005 0.000 0.863 7 K CB 2.013 34.519 32.500 0.011 0.000 1.107 7 K HN 0.470 nan 8.250 nan 0.000 0.436 8 I N 2.107 122.684 120.570 0.010 0.000 2.337 8 I HA 0.041 4.211 4.170 0.000 0.000 0.291 8 I C 1.483 177.604 176.117 0.006 0.000 1.046 8 I CA 0.112 61.410 61.300 -0.003 0.000 1.324 8 I CB 0.686 38.716 38.000 0.052 0.000 1.409 8 I HN 0.535 nan 8.210 nan 0.000 0.494 9 E N 5.614 125.784 120.200 -0.050 0.000 2.158 9 E HA -0.034 4.316 4.350 0.000 0.000 0.191 9 E C -0.438 176.247 176.600 0.140 0.000 0.982 9 E CA 0.954 57.362 56.400 0.013 0.000 0.823 9 E CB 0.326 30.011 29.700 -0.026 0.000 0.766 9 E HN 0.574 nan 8.360 nan 0.000 0.468 10 F N -1.244 118.727 119.950 0.034 0.000 2.744 10 F HA 0.422 4.949 4.527 -0.000 0.000 0.311 10 F C -1.398 174.414 175.800 0.020 0.000 1.144 10 F CA -1.525 56.491 58.000 0.028 0.000 0.938 10 F CB 0.831 39.837 39.000 0.009 0.000 1.292 10 F HN -0.216 nan 8.300 nan 0.000 0.444 11 S N 1.585 117.532 115.700 0.413 0.000 2.570 11 S HA 0.809 5.279 4.470 0.000 0.000 0.286 11 S C -1.553 173.075 174.600 0.045 0.000 1.099 11 S CA -0.852 57.439 58.200 0.153 0.000 0.913 11 S CB 2.302 65.591 63.200 0.148 0.000 1.085 11 S HN 1.035 nan 8.310 nan 0.000 0.480 12 K N 1.357 121.555 120.400 -0.336 0.000 2.565 12 K HA 0.338 4.658 4.320 0.000 0.000 0.249 12 K C -2.066 174.275 176.600 -0.433 0.000 0.958 12 K CA -0.639 55.513 56.287 -0.225 0.000 0.806 12 K CB 1.419 33.928 32.500 0.015 0.000 1.194 12 K HN 0.745 nan 8.250 nan 0.000 0.434 13 Y N 4.695 124.873 120.300 -0.202 0.000 2.480 13 Y HA 0.180 4.730 4.550 -0.000 0.000 0.341 13 Y C -0.205 175.705 175.900 0.017 0.000 1.031 13 Y CA -0.034 58.094 58.100 0.047 0.000 1.295 13 Y CB 0.409 38.978 38.460 0.182 0.000 1.162 13 Y HN 0.569 nan 8.280 nan 0.000 0.523 14 N N 4.727 123.275 118.700 -0.253 0.000 2.513 14 N HA -0.011 4.729 4.740 0.000 0.000 0.274 14 N C 0.974 176.417 175.510 -0.113 0.000 1.189 14 N CA -0.114 52.845 53.050 -0.151 0.000 0.975 14 N CB 0.966 39.356 38.487 -0.162 0.000 1.157 14 N HN 0.785 nan 8.380 nan 0.000 0.465 15 E N 0.228 120.415 120.200 -0.023 0.000 2.147 15 E HA -0.240 4.111 4.350 0.000 0.000 0.199 15 E C -0.032 176.567 176.600 -0.002 0.000 1.005 15 E CA 1.614 58.023 56.400 0.016 0.000 0.810 15 E CB 0.059 29.755 29.700 -0.007 0.000 0.736 15 E HN 0.618 nan 8.360 nan 0.000 0.460 16 D N -0.702 119.659 120.400 -0.065 0.000 2.434 16 D HA -0.038 4.602 4.640 0.000 0.000 0.232 16 D C -0.409 175.885 176.300 -0.009 0.000 1.166 16 D CA 0.198 54.169 54.000 -0.049 0.000 0.830 16 D CB -0.152 40.577 40.800 -0.118 0.000 0.960 16 D HN 0.068 nan 8.370 nan 0.000 0.497 17 D N -0.554 119.812 120.400 -0.057 0.000 3.070 17 D HA -0.211 4.429 4.640 0.000 0.000 0.220 17 D C 0.302 176.552 176.300 -0.084 0.000 1.176 17 D CA 1.582 55.507 54.000 -0.126 0.000 0.924 17 D CB -1.959 39.000 40.800 0.264 0.000 1.124 17 D HN 0.604 nan 8.370 nan 0.000 0.411 18 T N -2.496 112.000 114.554 -0.097 0.000 2.810 18 T HA 0.570 4.920 4.350 0.000 0.000 0.277 18 T C -0.176 174.553 174.700 0.048 0.000 0.973 18 T CA -0.767 61.371 62.100 0.063 0.000 0.949 18 T CB 1.829 70.730 68.868 0.054 0.000 1.075 18 T HN 0.032 nan 8.240 nan 0.000 0.537 19 F N 0.327 120.312 119.950 0.059 0.000 2.518 19 F HA 0.520 5.047 4.527 0.000 0.000 0.323 19 F C -0.284 175.658 175.800 0.237 0.000 1.129 19 F CA -0.479 57.580 58.000 0.097 0.000 0.920 19 F CB 2.111 41.185 39.000 0.124 0.000 1.160 19 F HN 0.711 nan 8.300 nan 0.000 0.440 20 T N 5.611 120.074 114.554 -0.151 0.000 2.824 20 T HA 0.636 4.986 4.350 0.000 0.000 0.280 20 T C -0.688 173.999 174.700 -0.023 0.000 0.995 20 T CA -0.550 61.596 62.100 0.077 0.000 1.009 20 T CB 1.338 70.272 68.868 0.111 0.000 0.955 20 T HN 0.493 nan 8.240 nan 0.000 0.452 21 V N 0.762 120.761 119.914 0.142 0.000 2.960 21 V HA 0.790 4.910 4.120 0.000 0.000 0.315 21 V C -0.637 175.342 176.094 -0.192 0.000 1.087 21 V CA -1.188 61.107 62.300 -0.007 0.000 0.982 21 V CB 1.964 33.864 31.823 0.129 0.000 1.039 21 V HN 0.784 nan 8.190 nan 0.000 0.437 22 K N 1.679 121.810 120.400 -0.449 0.000 2.376 22 K HA 0.814 5.134 4.320 0.000 0.000 0.257 22 K C -1.956 174.488 176.600 -0.261 0.000 0.939 22 K CA -0.567 55.430 56.287 -0.483 0.000 0.809 22 K CB 2.107 34.017 32.500 -0.984 0.000 1.121 22 K HN 0.747 nan 8.250 nan 0.000 0.425 23 V N 3.399 123.230 119.914 -0.138 0.000 2.733 23 V HA 0.122 4.242 4.120 0.000 0.000 0.306 23 V C -0.744 175.320 176.094 -0.050 0.000 1.084 23 V CA -0.738 61.513 62.300 -0.082 0.000 0.905 23 V CB 1.616 33.391 31.823 -0.080 0.000 1.010 23 V HN 1.048 nan 8.190 nan 0.000 0.424 24 D N 4.040 124.412 120.400 -0.046 0.000 2.755 24 D HA -0.160 4.480 4.640 0.000 0.000 0.227 24 D C 1.318 177.600 176.300 -0.030 0.000 1.211 24 D CA 2.008 55.989 54.000 -0.030 0.000 0.663 24 D CB -0.855 39.930 40.800 -0.025 0.000 0.983 24 D HN 1.653 nan 8.370 nan 0.000 0.407 25 G N 0.671 109.444 108.800 -0.044 0.000 2.212 25 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 25 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 25 G C 0.244 175.103 174.900 -0.068 0.000 1.002 25 G CA 0.954 46.027 45.100 -0.044 0.000 0.729 25 G HN 0.632 nan 8.290 nan 0.000 0.517 26 K N 0.041 120.383 120.400 -0.097 0.000 2.371 26 K HA 0.452 4.772 4.320 0.000 0.000 0.251 26 K C -0.471 175.937 176.600 -0.320 0.000 0.934 26 K CA -0.741 55.434 56.287 -0.188 0.000 0.798 26 K CB 2.052 34.472 32.500 -0.134 0.000 1.204 26 K HN 0.299 nan 8.250 nan 0.000 0.427 27 E N 2.111 122.051 120.200 -0.432 0.000 2.174 27 E HA 0.265 4.615 4.350 0.000 0.000 0.282 27 E C -1.186 175.085 176.600 -0.548 0.000 0.992 27 E CA -0.499 55.684 56.400 -0.361 0.000 0.803 27 E CB 0.910 30.529 29.700 -0.136 0.000 1.090 27 E HN 0.329 nan 8.360 nan 0.000 0.396 28 Y N 2.072 122.403 120.300 0.052 0.000 2.499 28 Y HA 0.376 4.926 4.550 0.000 0.000 0.347 28 Y C -0.325 175.806 175.900 0.385 0.000 0.987 28 Y CA -1.106 57.096 58.100 0.169 0.000 1.044 28 Y CB 1.229 39.728 38.460 0.065 0.000 1.245 28 Y HN 0.511 nan 8.280 nan 0.000 0.461 29 W N 0.936 122.488 121.300 0.420 0.000 2.639 29 W HA 0.757 5.417 4.660 -0.000 0.000 0.347 29 W C -1.349 175.122 176.519 -0.080 0.000 1.067 29 W CA -1.062 56.402 57.345 0.198 0.000 1.218 29 W CB 1.544 31.058 29.460 0.090 0.000 1.393 29 W HN 0.542 nan 8.180 nan 0.000 0.557 30 T N 0.250 114.862 114.554 0.098 0.000 2.876 30 T HA 0.271 4.621 4.350 0.000 0.000 0.289 30 T C 0.747 175.613 174.700 0.278 0.000 1.014 30 T CA -0.167 61.819 62.100 -0.190 0.000 0.986 30 T CB 1.501 69.958 68.868 -0.686 0.000 1.021 30 T HN 0.493 nan 8.240 nan 0.000 0.458 31 S N 3.343 119.207 115.700 0.273 0.000 2.575 31 S HA 0.202 4.672 4.470 0.000 0.000 0.215 31 S C 0.731 175.399 174.600 0.113 0.000 0.966 31 S CA -0.495 57.848 58.200 0.239 0.000 0.911 31 S CB -0.009 63.311 63.200 0.200 0.000 0.780 31 S HN 0.579 nan 8.310 nan 0.000 0.514 32 R N 1.955 122.493 120.500 0.063 0.000 2.488 32 R HA 0.070 4.410 4.340 0.000 0.000 0.306 32 R C 0.155 176.584 176.300 0.214 0.000 1.271 32 R CA -0.393 55.742 56.100 0.058 0.000 1.022 32 R CB -0.945 29.356 30.300 0.002 0.000 1.054 32 R HN 0.501 nan 8.270 nan 0.000 0.500 33 W N 1.817 123.121 121.300 0.008 0.000 2.304 33 W HA -0.213 4.447 4.660 -0.000 0.000 0.315 33 W C 1.558 178.065 176.519 -0.020 0.000 1.233 33 W CA 0.715 58.065 57.345 0.007 0.000 1.261 33 W CB -0.794 28.682 29.460 0.027 0.000 1.150 33 W HN 0.475 nan 8.180 nan 0.000 0.494 34 N N 0.003 118.834 118.700 0.218 0.000 2.182 34 N HA -0.192 4.548 4.740 0.000 0.000 0.192 34 N C 1.712 177.256 175.510 0.058 0.000 1.007 34 N CA 1.431 54.545 53.050 0.106 0.000 0.873 34 N CB -0.884 37.652 38.487 0.081 0.000 0.998 34 N HN 0.177 nan 8.380 nan 0.000 0.436 35 L N 0.418 121.683 121.223 0.071 0.000 2.492 35 L HA -0.025 4.315 4.340 0.000 0.000 0.223 35 L C 2.052 178.898 176.870 -0.040 0.000 1.132 35 L CA 0.284 55.172 54.840 0.079 0.000 0.850 35 L CB -0.095 42.048 42.059 0.140 0.000 0.966 35 L HN 0.225 nan 8.230 nan 0.000 0.454 36 Q N 0.550 120.223 119.800 -0.212 0.000 1.967 36 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 36 Q C -0.520 175.234 176.000 -0.409 0.000 0.985 36 Q CA 1.632 57.054 55.803 -0.635 0.000 0.839 36 Q CB -1.148 27.189 28.738 -0.669 0.000 0.906 36 Q HN 0.387 nan 8.270 nan 0.000 0.423 37 P HA -0.166 nan 4.420 nan 0.000 0.218 37 P C 1.338 178.590 177.300 -0.080 0.000 1.149 37 P CA 1.210 64.239 63.100 -0.118 0.000 0.817 37 P CB -0.067 31.580 31.700 -0.088 0.000 0.785 38 L N -0.709 120.460 121.223 -0.089 0.000 1.961 38 L HA -0.162 4.178 4.340 0.000 0.000 0.210 38 L C 2.886 179.791 176.870 0.059 0.000 1.072 38 L CA 1.575 56.344 54.840 -0.119 0.000 0.749 38 L CB -1.277 40.688 42.059 -0.157 0.000 0.889 38 L HN -0.080 nan 8.230 nan 0.000 0.432 39 L N -0.538 120.816 121.223 0.218 0.000 2.081 39 L HA -0.272 4.068 4.340 0.000 0.000 0.212 39 L C 2.622 179.671 176.870 0.297 0.000 1.080 39 L CA 0.917 55.989 54.840 0.387 0.000 0.754 39 L CB -0.467 41.875 42.059 0.473 0.000 0.893 39 L HN 0.284 nan 8.230 nan 0.000 0.433 40 L N -0.934 120.401 121.223 0.187 0.000 2.093 40 L HA -0.163 4.177 4.340 0.000 0.000 0.208 40 L C 2.597 179.550 176.870 0.138 0.000 1.085 40 L CA 1.597 56.556 54.840 0.198 0.000 0.755 40 L CB -0.355 41.786 42.059 0.137 0.000 0.904 40 L HN 0.052 nan 8.230 nan 0.000 0.435 41 S N -0.711 115.038 115.700 0.082 0.000 2.368 41 S HA -0.110 4.360 4.470 0.000 0.000 0.224 41 S C 2.089 176.740 174.600 0.084 0.000 1.029 41 S CA 1.015 59.246 58.200 0.051 0.000 0.988 41 S CB -0.406 62.785 63.200 -0.014 0.000 0.838 41 S HN 0.643 nan 8.310 nan 0.000 0.462 42 A N 0.913 123.818 122.820 0.141 0.000 1.978 42 A HA -0.207 4.113 4.320 0.000 0.000 0.220 42 A C 2.054 179.730 177.584 0.153 0.000 1.170 42 A CA 1.745 53.899 52.037 0.195 0.000 0.636 42 A CB -0.599 18.625 19.000 0.372 0.000 0.810 42 A HN 0.592 nan 8.150 nan 0.000 0.448 43 Q N -0.484 119.412 119.800 0.159 0.000 2.020 43 Q HA -0.066 4.274 4.340 0.000 0.000 0.198 43 Q C 2.039 178.101 176.000 0.104 0.000 0.974 43 Q CA 1.205 57.088 55.803 0.133 0.000 0.829 43 Q CB -0.205 28.629 28.738 0.161 0.000 0.894 43 Q HN 0.674 nan 8.270 nan 0.000 0.433 44 L N 0.377 121.660 121.223 0.099 0.000 2.081 44 L HA -0.177 4.163 4.340 0.000 0.000 0.212 44 L C 2.291 179.196 176.870 0.060 0.000 1.080 44 L CA 1.760 56.645 54.840 0.074 0.000 0.754 44 L CB -0.431 41.666 42.059 0.064 0.000 0.893 44 L HN 0.430 nan 8.230 nan 0.000 0.433 45 T N -4.077 110.514 114.554 0.062 0.000 3.092 45 T HA 0.284 4.634 4.350 0.000 0.000 0.258 45 T C 1.211 175.943 174.700 0.053 0.000 1.031 45 T CA 0.244 62.374 62.100 0.050 0.000 0.925 45 T CB 0.506 69.399 68.868 0.042 0.000 1.036 45 T HN 0.405 nan 8.240 nan 0.000 0.544 46 G N 2.497 111.334 108.800 0.061 0.000 2.323 46 G HA2 -0.273 3.687 3.960 0.000 0.000 0.292 46 G HA3 -0.273 3.687 3.960 0.000 0.000 0.292 46 G C 0.062 174.995 174.900 0.055 0.000 1.040 46 G CA 0.336 45.469 45.100 0.055 0.000 0.942 46 G HN 0.627 nan 8.290 nan 0.000 0.506 47 M N 0.153 119.799 119.600 0.076 0.000 2.250 47 M HA 0.150 4.630 4.480 0.000 0.000 0.325 47 M C 0.957 177.292 176.300 0.058 0.000 1.084 47 M CA 0.682 56.032 55.300 0.084 0.000 1.161 47 M CB 0.359 33.047 32.600 0.147 0.000 1.481 47 M HN 0.135 nan 8.290 nan 0.000 0.449 48 T N 3.151 117.728 114.554 0.037 0.000 2.737 48 T HA 0.380 4.730 4.350 0.000 0.000 0.296 48 T C -0.234 174.449 174.700 -0.028 0.000 0.922 48 T CA -0.669 61.431 62.100 -0.000 0.000 1.079 48 T CB -0.107 68.757 68.868 -0.007 0.000 0.892 48 T HN 0.512 nan 8.240 nan 0.000 0.514 49 V N 2.087 121.951 119.914 -0.083 0.000 2.630 49 V HA 0.804 4.924 4.120 0.000 0.000 0.305 49 V C -0.052 175.907 176.094 -0.226 0.000 1.046 49 V CA -0.743 61.431 62.300 -0.211 0.000 0.934 49 V CB 1.835 33.476 31.823 -0.303 0.000 1.003 49 V HN 0.732 nan 8.190 nan 0.000 0.451 50 T N 6.233 120.619 114.554 -0.280 0.000 2.809 50 T HA 0.571 4.921 4.350 0.000 0.000 0.296 50 T C -0.191 174.292 174.700 -0.362 0.000 1.015 50 T CA -0.262 61.680 62.100 -0.263 0.000 0.954 50 T CB 0.673 69.428 68.868 -0.189 0.000 0.950 50 T HN 0.574 nan 8.240 nan 0.000 0.450 51 I N 3.509 123.804 120.570 -0.458 0.000 2.519 51 I HA 0.352 4.522 4.170 0.000 0.000 0.287 51 I C 0.604 176.412 176.117 -0.515 0.000 1.047 51 I CA -0.353 60.540 61.300 -0.678 0.000 1.381 51 I CB 0.417 37.790 38.000 -1.044 0.000 1.417 51 I HN 0.512 nan 8.210 nan 0.000 0.540 52 K N 3.691 123.846 120.400 -0.409 0.000 2.427 52 K HA 0.700 5.020 4.320 0.000 0.000 0.252 52 K C -0.777 175.713 176.600 -0.183 0.000 0.931 52 K CA -0.615 55.521 56.287 -0.251 0.000 0.793 52 K CB 2.768 35.178 32.500 -0.150 0.000 1.211 52 K HN 0.620 nan 8.250 nan 0.000 0.426 53 S N -0.347 115.253 115.700 -0.167 0.000 2.636 53 S HA 0.151 4.621 4.470 0.000 0.000 0.266 53 S C 0.247 174.797 174.600 -0.082 0.000 1.147 53 S CA -0.358 57.779 58.200 -0.105 0.000 0.815 53 S CB 1.013 64.149 63.200 -0.107 0.000 1.119 53 S HN 0.640 nan 8.310 nan 0.000 0.470 54 S N 0.394 116.061 115.700 -0.054 0.000 2.489 54 S HA 0.150 4.620 4.470 0.000 0.000 0.228 54 S C 0.623 175.207 174.600 -0.027 0.000 0.995 54 S CA 0.878 59.056 58.200 -0.037 0.000 0.934 54 S CB -0.574 62.611 63.200 -0.025 0.000 0.771 54 S HN 1.133 nan 8.310 nan 0.000 0.522 55 T N -1.652 112.888 114.554 -0.023 0.000 2.890 55 T HA 0.483 4.833 4.350 0.000 0.000 0.295 55 T C -0.128 174.592 174.700 0.034 0.000 0.993 55 T CA -0.714 61.390 62.100 0.006 0.000 0.979 55 T CB 0.865 69.745 68.868 0.020 0.000 0.967 55 T HN 0.129 nan 8.240 nan 0.000 0.441 56 c N 2.579 121.206 118.600 0.045 0.000 2.693 56 c HA 0.239 4.809 4.570 0.000 0.000 0.286 56 c C 1.027 175.236 174.090 0.199 0.000 1.277 56 c CA -0.359 56.026 56.329 0.094 0.000 1.705 56 c CB -1.838 40.686 42.510 0.023 0.000 1.879 56 c HN 0.864 nan 8.230 nan 0.000 0.607 57 E N 0.832 121.116 120.200 0.140 0.000 2.392 57 E HA 0.156 4.506 4.350 0.000 0.000 0.256 57 E C 0.345 176.949 176.600 0.007 0.000 1.145 57 E CA 0.194 56.639 56.400 0.076 0.000 0.929 57 E CB 0.358 30.087 29.700 0.048 0.000 0.998 57 E HN 0.143 nan 8.360 nan 0.000 0.442 58 S N 0.650 116.288 115.700 -0.102 0.000 2.531 58 S HA 0.394 4.864 4.470 0.000 0.000 0.279 58 S C 0.840 175.352 174.600 -0.146 0.000 1.305 58 S CA 0.518 58.557 58.200 -0.267 0.000 1.058 58 S CB -0.180 62.909 63.200 -0.185 0.000 0.899 58 S HN 0.821 nan 8.310 nan 0.000 0.493 59 G N 3.550 112.237 108.800 -0.188 0.000 2.160 59 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 59 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 59 G C 0.108 175.151 174.900 0.238 0.000 1.022 59 G CA 0.249 45.410 45.100 0.102 0.000 0.741 59 G HN 0.766 nan 8.290 nan 0.000 0.508 60 S N -0.276 115.492 115.700 0.114 0.000 2.610 60 S HA 0.662 5.132 4.470 0.000 0.000 0.273 60 S C 1.007 175.418 174.600 -0.315 0.000 1.274 60 S CA 0.118 58.369 58.200 0.085 0.000 1.023 60 S CB 1.515 64.812 63.200 0.161 0.000 0.962 60 S HN 1.225 nan 8.310 nan 0.000 0.523 61 G N 1.079 109.415 108.800 -0.774 0.000 2.503 61 G HA2 0.550 4.510 3.960 0.000 0.000 0.257 61 G HA3 0.550 4.510 3.960 0.000 0.000 0.257 61 G C -0.759 173.790 174.900 -0.586 0.000 1.214 61 G CA -0.408 43.721 45.100 -1.619 0.000 0.839 61 G HN 0.587 nan 8.290 nan 0.000 0.559 62 F N -0.963 118.633 119.950 -0.590 0.000 2.631 62 F HA 0.716 5.243 4.527 -0.000 0.000 0.308 62 F C -0.012 175.663 175.800 -0.209 0.000 1.097 62 F CA -1.055 56.748 58.000 -0.328 0.000 0.952 62 F CB 1.953 40.760 39.000 -0.322 0.000 1.307 62 F HN 0.647 nan 8.300 nan 0.000 0.450 63 A N 1.555 124.366 122.820 -0.016 0.000 2.622 63 A HA 0.478 4.798 4.320 0.000 0.000 0.283 63 A C -0.535 177.093 177.584 0.073 0.000 0.998 63 A CA -0.000 51.986 52.037 -0.085 0.000 0.985 63 A CB -0.158 18.784 19.000 -0.096 0.000 1.236 63 A HN 0.824 nan 8.150 nan 0.000 0.559 64 E N -0.403 119.936 120.200 0.231 0.000 2.335 64 E HA 0.547 4.897 4.350 0.000 0.000 0.280 64 E C -2.028 174.612 176.600 0.067 0.000 0.918 64 E CA -0.432 56.041 56.400 0.121 0.000 0.765 64 E CB 2.546 32.265 29.700 0.031 0.000 1.218 64 E HN 0.452 nan 8.360 nan 0.000 0.425 65 V N 3.219 123.119 119.914 -0.024 0.000 3.077 65 V HA 0.428 4.548 4.120 0.000 0.000 0.299 65 V C -1.916 173.984 176.094 -0.323 0.000 1.276 65 V CA -0.448 61.694 62.300 -0.262 0.000 0.993 65 V CB 2.070 33.648 31.823 -0.408 0.000 1.076 65 V HN 0.813 nan 8.190 nan 0.000 0.434 66 Q N 3.810 123.392 119.800 -0.364 0.000 2.307 66 Q HA 0.577 4.917 4.340 0.000 0.000 0.262 66 Q C -1.848 173.946 176.000 -0.344 0.000 0.961 66 Q CA -0.580 55.084 55.803 -0.232 0.000 0.882 66 Q CB 1.448 30.115 28.738 -0.118 0.000 1.264 66 Q HN 0.714 nan 8.270 nan 0.000 0.446 67 F N 3.076 123.025 119.950 -0.001 0.000 2.385 67 F HA 0.388 4.915 4.527 0.000 0.000 0.360 67 F C 0.183 175.983 175.800 -0.001 0.000 1.122 67 F CA -0.494 57.508 58.000 0.004 0.000 1.090 67 F CB 1.102 40.111 39.000 0.015 0.000 1.150 67 F HN 0.536 nan 8.300 nan 0.000 0.472 68 N N 1.151 119.924 118.700 0.121 0.000 2.432 68 N HA 0.333 5.073 4.740 0.000 0.000 0.292 68 N C 0.205 175.761 175.510 0.077 0.000 1.193 68 N CA -0.697 52.400 53.050 0.078 0.000 0.878 68 N CB 0.870 39.373 38.487 0.027 0.000 1.252 68 N HN 0.387 nan 8.380 nan 0.000 0.520 69 N N 0.552 119.285 118.700 0.054 0.000 2.235 69 N HA 0.075 4.815 4.740 0.000 0.000 0.209 69 N C -0.828 174.699 175.510 0.028 0.000 1.122 69 N CA 0.115 53.191 53.050 0.043 0.000 0.845 69 N CB 0.024 38.533 38.487 0.036 0.000 1.004 69 N HN 0.562 nan 8.380 nan 0.000 0.499 70 D N 0.000 120.413 120.400 0.022 0.000 6.856 70 D HA 0.000 4.640 4.640 0.000 0.000 0.175 70 D CA 0.000 54.007 54.000 0.012 0.000 0.868 70 D CB 0.000 40.802 40.800 0.004 0.000 0.688 70 D HN 0.000 nan 8.370 nan 0.000 0.683