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 1r4q_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.686 174.700 -0.023 0.000 0.000 1 T CA 0.000 62.090 62.100 -0.017 0.000 0.000 1 T CB 0.000 68.858 68.868 -0.016 0.000 0.000 2 P HA 0.347 nan 4.420 nan 0.000 0.275 2 P C -0.802 176.472 177.300 -0.043 0.000 1.228 2 P CA -0.249 62.833 63.100 -0.030 0.000 0.786 2 P CB 0.472 32.158 31.700 -0.024 0.000 0.927 3 D N 0.827 121.200 120.400 -0.047 0.000 2.488 3 D HA -0.022 4.618 4.640 -0.000 0.000 0.238 3 D C 0.991 177.250 176.300 -0.069 0.000 1.138 3 D CA 0.044 54.007 54.000 -0.063 0.000 0.873 3 D CB 0.404 41.171 40.800 -0.055 0.000 1.183 3 D HN 0.373 nan 8.370 nan 0.000 0.458 4 c N 2.892 121.435 118.600 -0.095 0.000 2.426 4 c HA 0.482 5.052 4.570 -0.000 0.000 0.436 4 c C 0.214 174.240 174.090 -0.106 0.000 1.380 4 c CA 0.070 56.339 56.329 -0.100 0.000 2.446 4 c CB 0.379 42.814 42.510 -0.126 0.000 2.794 4 c HN 0.413 nan 8.230 nan 0.000 0.559 5 V N 0.900 120.733 119.914 -0.134 0.000 3.147 5 V HA 0.591 4.711 4.120 -0.000 0.000 0.299 5 V C -1.362 174.651 176.094 -0.134 0.000 1.302 5 V CA 0.036 62.261 62.300 -0.125 0.000 1.015 5 V CB 2.340 34.081 31.823 -0.137 0.000 1.086 5 V HN 0.456 nan 8.190 nan 0.000 0.437 6 T N 3.492 117.983 114.554 -0.105 0.000 2.921 6 T HA 0.919 5.269 4.350 -0.000 0.000 0.297 6 T C -0.174 174.478 174.700 -0.080 0.000 1.013 6 T CA 0.159 62.201 62.100 -0.098 0.000 0.990 6 T CB 1.372 70.195 68.868 -0.076 0.000 1.023 6 T HN 1.594 nan 8.240 nan 0.000 0.447 7 G N 2.013 110.766 108.800 -0.078 0.000 2.333 7 G HA2 0.338 4.298 3.960 -0.000 0.000 0.288 7 G HA3 0.338 4.298 3.960 -0.000 0.000 0.288 7 G C -1.844 173.026 174.900 -0.050 0.000 1.286 7 G CA -0.987 44.079 45.100 -0.057 0.000 0.865 7 G HN 0.642 nan 8.290 nan 0.000 0.506 8 K N -0.433 119.946 120.400 -0.035 0.000 2.154 8 K HA 0.548 4.867 4.320 -0.000 0.000 0.264 8 K C -0.050 176.526 176.600 -0.040 0.000 1.008 8 K CA -0.545 55.731 56.287 -0.018 0.000 0.937 8 K CB 1.896 34.394 32.500 -0.003 0.000 1.002 8 K HN 0.265 nan 8.250 nan 0.000 0.469 9 V N 2.964 122.865 119.914 -0.021 0.000 2.455 9 V HA -0.001 4.119 4.120 -0.000 0.000 0.273 9 V C 1.109 177.170 176.094 -0.055 0.000 1.045 9 V CA 0.187 62.458 62.300 -0.048 0.000 0.976 9 V CB 0.736 32.572 31.823 0.021 0.000 0.993 9 V HN 0.802 nan 8.190 nan 0.000 0.475 10 E N 3.382 123.496 120.200 -0.144 0.000 2.112 10 E HA 0.044 4.393 4.350 -0.000 0.000 0.190 10 E C -0.304 176.323 176.600 0.046 0.000 0.979 10 E CA 1.095 57.453 56.400 -0.070 0.000 0.814 10 E CB 0.324 29.967 29.700 -0.094 0.000 0.762 10 E HN 0.859 nan 8.360 nan 0.000 0.460 11 Y N -2.422 117.884 120.300 0.010 0.000 2.713 11 Y HA 0.460 5.010 4.550 -0.001 0.000 0.335 11 Y C -0.795 175.090 175.900 -0.025 0.000 1.222 11 Y CA -1.399 56.703 58.100 0.003 0.000 1.061 11 Y CB 0.718 39.173 38.460 -0.008 0.000 1.314 11 Y HN -0.162 nan 8.280 nan 0.000 0.453 12 T N -0.729 113.949 114.554 0.206 0.000 2.901 12 T HA 0.749 5.099 4.350 -0.000 0.000 0.293 12 T C -1.477 173.157 174.700 -0.109 0.000 1.084 12 T CA -0.979 61.071 62.100 -0.084 0.000 1.008 12 T CB 2.507 71.297 68.868 -0.131 0.000 1.170 12 T HN 1.025 nan 8.240 nan 0.000 0.509 13 K N 0.865 121.010 120.400 -0.424 0.000 2.588 13 K HA 0.346 4.666 4.320 -0.000 0.000 0.250 13 K C -2.091 174.345 176.600 -0.274 0.000 0.972 13 K CA -0.828 55.335 56.287 -0.205 0.000 0.821 13 K CB 1.916 34.387 32.500 -0.049 0.000 1.249 13 K HN 0.759 nan 8.250 nan 0.000 0.442 14 Y N 4.620 124.850 120.300 -0.116 0.000 2.393 14 Y HA 0.247 4.797 4.550 -0.001 0.000 0.338 14 Y C -0.230 175.691 175.900 0.036 0.000 1.029 14 Y CA 0.182 58.334 58.100 0.086 0.000 1.239 14 Y CB 0.575 39.135 38.460 0.165 0.000 1.170 14 Y HN 0.590 nan 8.280 nan 0.000 0.515 15 N N 4.097 122.706 118.700 -0.150 0.000 2.447 15 N HA -0.000 4.739 4.740 -0.000 0.000 0.271 15 N C 0.619 176.117 175.510 -0.021 0.000 1.226 15 N CA -0.378 52.636 53.050 -0.060 0.000 0.980 15 N CB 0.646 39.071 38.487 -0.103 0.000 1.206 15 N HN 0.763 nan 8.380 nan 0.000 0.558 16 D N 0.250 120.658 120.400 0.014 0.000 2.221 16 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 16 D C -0.077 176.246 176.300 0.039 0.000 0.982 16 D CA 1.193 55.221 54.000 0.047 0.000 0.857 16 D CB 0.096 40.910 40.800 0.023 0.000 0.934 16 D HN 0.562 nan 8.370 nan 0.000 0.475 17 D N -0.694 119.699 120.400 -0.011 0.000 2.427 17 D HA 0.011 4.650 4.640 -0.000 0.000 0.224 17 D C -0.069 176.257 176.300 0.044 0.000 1.157 17 D CA -0.141 53.870 54.000 0.019 0.000 0.828 17 D CB -0.008 40.784 40.800 -0.015 0.000 0.974 17 D HN -0.057 nan 8.370 nan 0.000 0.498 18 D N -0.410 119.960 120.400 -0.051 0.000 3.041 18 D HA -0.165 4.475 4.640 -0.000 0.000 0.220 18 D C -0.251 175.987 176.300 -0.103 0.000 1.157 18 D CA 1.431 55.327 54.000 -0.173 0.000 0.876 18 D CB -2.318 38.600 40.800 0.197 0.000 1.107 18 D HN 0.567 nan 8.370 nan 0.000 0.422 19 T N -2.003 112.491 114.554 -0.101 0.000 2.875 19 T HA 0.582 4.932 4.350 -0.000 0.000 0.284 19 T C -0.237 174.480 174.700 0.029 0.000 0.995 19 T CA -0.857 61.280 62.100 0.063 0.000 1.060 19 T CB 1.919 70.816 68.868 0.049 0.000 0.967 19 T HN 0.060 nan 8.240 nan 0.000 0.476 20 F N 1.815 121.762 119.950 -0.005 0.000 2.420 20 F HA 0.543 5.070 4.527 -0.001 0.000 0.342 20 F C 0.128 176.031 175.800 0.173 0.000 1.113 20 F CA -0.425 57.592 58.000 0.029 0.000 1.059 20 F CB 1.736 40.781 39.000 0.076 0.000 1.128 20 F HN 0.679 nan 8.300 nan 0.000 0.475 21 T N 5.863 120.330 114.554 -0.145 0.000 2.794 21 T HA 0.570 4.920 4.350 -0.000 0.000 0.280 21 T C -0.807 173.838 174.700 -0.092 0.000 0.987 21 T CA -0.530 61.583 62.100 0.022 0.000 0.993 21 T CB 1.200 70.094 68.868 0.043 0.000 0.939 21 T HN 0.536 nan 8.240 nan 0.000 0.449 22 V N 1.313 121.263 119.914 0.060 0.000 2.815 22 V HA 0.871 4.990 4.120 -0.000 0.000 0.314 22 V C -0.683 175.302 176.094 -0.182 0.000 1.064 22 V CA -1.266 61.003 62.300 -0.051 0.000 0.952 22 V CB 1.847 33.693 31.823 0.038 0.000 1.020 22 V HN 0.728 nan 8.190 nan 0.000 0.439 23 K N 2.991 123.143 120.400 -0.414 0.000 2.367 23 K HA 0.748 5.068 4.320 -0.000 0.000 0.263 23 K C -1.691 174.707 176.600 -0.337 0.000 1.000 23 K CA -0.402 55.597 56.287 -0.479 0.000 0.891 23 K CB 1.589 33.458 32.500 -1.051 0.000 1.117 23 K HN 0.740 nan 8.250 nan 0.000 0.443 24 V N 4.762 124.538 119.914 -0.231 0.000 2.483 24 V HA 0.730 4.850 4.120 -0.000 0.000 0.297 24 V C 0.608 176.615 176.094 -0.145 0.000 1.027 24 V CA 0.225 62.416 62.300 -0.181 0.000 0.855 24 V CB 0.726 32.433 31.823 -0.195 0.000 0.995 24 V HN 1.098 nan 8.190 nan 0.000 0.424 25 G N 5.077 113.811 108.800 -0.110 0.000 2.512 25 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.254 25 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.254 25 G C 0.250 175.109 174.900 -0.068 0.000 1.199 25 G CA 0.375 45.426 45.100 -0.080 0.000 0.941 25 G HN 0.977 nan 8.290 nan 0.000 0.569 26 D N 0.861 121.231 120.400 -0.050 0.000 2.342 26 D HA 0.213 4.852 4.640 -0.000 0.000 0.221 26 D C 0.617 176.903 176.300 -0.023 0.000 1.101 26 D CA 0.460 54.444 54.000 -0.026 0.000 0.837 26 D CB 0.145 40.938 40.800 -0.012 0.000 0.938 26 D HN 0.609 nan 8.370 nan 0.000 0.508 27 K N 0.358 120.727 120.400 -0.051 0.000 2.316 27 K HA 0.376 4.696 4.320 -0.000 0.000 0.251 27 K C -0.395 176.168 176.600 -0.062 0.000 0.934 27 K CA -0.672 55.589 56.287 -0.043 0.000 0.802 27 K CB 2.478 34.942 32.500 -0.060 0.000 1.171 27 K HN -0.051 nan 8.250 nan 0.000 0.426 28 E N 2.627 122.823 120.200 -0.008 0.000 2.216 28 E HA 0.445 4.795 4.350 -0.000 0.000 0.279 28 E C -0.852 175.773 176.600 0.042 0.000 0.997 28 E CA -0.482 55.925 56.400 0.013 0.000 0.817 28 E CB 1.197 30.951 29.700 0.089 0.000 1.096 28 E HN 0.276 nan 8.360 nan 0.000 0.393 29 L N 2.842 124.100 121.223 0.059 0.000 2.409 29 L HA 0.595 4.935 4.340 -0.000 0.000 0.255 29 L C -0.883 176.179 176.870 0.320 0.000 1.027 29 L CA -1.119 53.788 54.840 0.111 0.000 0.834 29 L CB 1.347 43.365 42.059 -0.069 0.000 1.426 29 L HN 0.530 nan 8.230 nan 0.000 0.411 30 F N -1.200 118.942 119.950 0.322 0.000 2.620 30 F HA 0.886 5.412 4.527 -0.001 0.000 0.320 30 F C -0.587 175.213 175.800 -0.001 0.000 1.069 30 F CA -0.736 57.403 58.000 0.232 0.000 0.953 30 F CB 2.022 41.078 39.000 0.093 0.000 1.322 30 F HN 0.348 nan 8.300 nan 0.000 0.479 31 T N 0.462 114.956 114.554 -0.099 0.000 2.903 31 T HA 0.329 4.679 4.350 -0.000 0.000 0.299 31 T C -0.317 174.398 174.700 0.025 0.000 1.093 31 T CA -0.504 61.302 62.100 -0.491 0.000 1.002 31 T CB 1.246 69.518 68.868 -0.994 0.000 1.127 31 T HN 0.919 nan 8.240 nan 0.000 0.488 32 N N 1.844 120.532 118.700 -0.020 0.000 2.205 32 N HA 0.075 4.815 4.740 -0.000 0.000 0.201 32 N C -0.100 175.417 175.510 0.011 0.000 1.128 32 N CA -0.371 52.727 53.050 0.081 0.000 0.867 32 N CB 0.158 38.684 38.487 0.065 0.000 0.996 32 N HN 0.266 nan 8.380 nan 0.000 0.503 33 R N 0.987 121.467 120.500 -0.033 0.000 2.296 33 R HA 0.043 4.383 4.340 -0.000 0.000 0.323 33 R C 0.395 176.797 176.300 0.170 0.000 1.067 33 R CA -0.455 55.635 56.100 -0.016 0.000 0.946 33 R CB -0.208 30.059 30.300 -0.054 0.000 0.991 33 R HN 0.244 nan 8.270 nan 0.000 0.448 34 W N 2.511 123.792 121.300 -0.032 0.000 2.379 34 W HA -0.094 4.567 4.660 0.001 0.000 0.307 34 W C 1.445 177.936 176.519 -0.048 0.000 1.200 34 W CA 0.498 57.827 57.345 -0.027 0.000 1.297 34 W CB -0.650 28.810 29.460 -0.000 0.000 1.140 34 W HN 0.562 nan 8.180 nan 0.000 0.507 35 N N 0.468 119.293 118.700 0.208 0.000 2.334 35 N HA -0.167 4.573 4.740 -0.000 0.000 0.187 35 N C 1.672 177.214 175.510 0.053 0.000 1.016 35 N CA 1.327 54.438 53.050 0.102 0.000 0.879 35 N CB -0.940 37.591 38.487 0.074 0.000 0.965 35 N HN 0.255 nan 8.380 nan 0.000 0.438 36 L N 0.782 122.041 121.223 0.061 0.000 2.492 36 L HA -0.016 4.324 4.340 -0.000 0.000 0.223 36 L C 2.375 179.209 176.870 -0.060 0.000 1.132 36 L CA 0.317 55.195 54.840 0.064 0.000 0.850 36 L CB -0.137 41.991 42.059 0.114 0.000 0.966 36 L HN 0.117 nan 8.230 nan 0.000 0.454 37 Q N -0.158 119.509 119.800 -0.221 0.000 1.993 37 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 37 Q C 2.440 178.141 176.000 -0.498 0.000 0.984 37 Q CA 2.175 57.563 55.803 -0.691 0.000 0.837 37 Q CB -0.205 28.152 28.738 -0.634 0.000 0.902 37 Q HN 0.541 nan 8.270 nan 0.000 0.423 38 S N 0.498 116.056 115.700 -0.236 0.000 2.423 38 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 38 S C 1.983 176.535 174.600 -0.080 0.000 1.014 38 S CA 0.649 58.770 58.200 -0.133 0.000 0.965 38 S CB -0.417 62.732 63.200 -0.086 0.000 0.785 38 S HN 0.272 nan 8.310 nan 0.000 0.495 39 L N 0.536 121.714 121.223 -0.076 0.000 2.046 39 L HA -0.016 4.323 4.340 -0.000 0.000 0.208 39 L C 2.661 179.564 176.870 0.055 0.000 1.077 39 L CA 1.234 56.022 54.840 -0.088 0.000 0.747 39 L CB -0.682 41.283 42.059 -0.158 0.000 0.896 39 L HN 0.322 nan 8.230 nan 0.000 0.432 40 L N -0.710 120.612 121.223 0.164 0.000 2.093 40 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 40 L C 2.566 179.595 176.870 0.264 0.000 1.085 40 L CA 0.567 55.591 54.840 0.306 0.000 0.755 40 L CB -0.411 41.905 42.059 0.428 0.000 0.904 40 L HN 0.234 nan 8.230 nan 0.000 0.435 41 L N -0.504 120.844 121.223 0.209 0.000 2.042 41 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 41 L C 2.556 179.506 176.870 0.133 0.000 1.076 41 L CA 1.823 56.798 54.840 0.225 0.000 0.749 41 L CB -0.485 41.679 42.059 0.176 0.000 0.893 41 L HN 0.086 nan 8.230 nan 0.000 0.432 42 S N -0.420 115.324 115.700 0.073 0.000 2.402 42 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 42 S C 2.056 176.691 174.600 0.059 0.000 1.021 42 S CA 0.900 59.123 58.200 0.039 0.000 0.974 42 S CB -0.485 62.704 63.200 -0.017 0.000 0.800 42 S HN 0.656 nan 8.310 nan 0.000 0.484 43 A N 1.184 124.064 122.820 0.101 0.000 2.015 43 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 43 A C 2.067 179.719 177.584 0.114 0.000 1.163 43 A CA 1.552 53.671 52.037 0.138 0.000 0.646 43 A CB -0.496 18.657 19.000 0.255 0.000 0.806 43 A HN 0.590 nan 8.150 nan 0.000 0.448 44 Q N -0.504 119.368 119.800 0.121 0.000 2.123 44 Q HA -0.008 4.332 4.340 -0.000 0.000 0.196 44 Q C 1.824 177.872 176.000 0.080 0.000 0.958 44 Q CA 1.121 56.985 55.803 0.102 0.000 0.841 44 Q CB -0.208 28.608 28.738 0.130 0.000 0.915 44 Q HN 0.617 nan 8.270 nan 0.000 0.455 45 I N 1.161 121.777 120.570 0.076 0.000 2.361 45 I HA -0.218 3.951 4.170 -0.000 0.000 0.251 45 I C 2.048 178.191 176.117 0.044 0.000 1.133 45 I CA 1.728 63.062 61.300 0.056 0.000 1.413 45 I CB -0.047 37.981 38.000 0.048 0.000 1.073 45 I HN 0.412 nan 8.210 nan 0.000 0.424 46 T N -2.994 111.586 114.554 0.043 0.000 3.069 46 T HA 0.320 4.670 4.350 -0.000 0.000 0.252 46 T C 1.471 176.193 174.700 0.037 0.000 1.053 46 T CA 0.312 62.432 62.100 0.034 0.000 0.964 46 T CB 0.582 69.467 68.868 0.028 0.000 1.005 46 T HN 0.458 nan 8.240 nan 0.000 0.532 47 G N 1.895 110.722 108.800 0.045 0.000 2.153 47 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 47 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 47 G C -0.008 174.917 174.900 0.042 0.000 0.994 47 G CA 0.356 45.480 45.100 0.039 0.000 0.698 47 G HN 0.776 nan 8.290 nan 0.000 0.521 48 M N 1.217 120.852 119.600 0.058 0.000 2.252 48 M HA 0.375 4.855 4.480 -0.000 0.000 0.333 48 M C 0.458 176.797 176.300 0.066 0.000 1.111 48 M CA 0.769 56.113 55.300 0.073 0.000 1.140 48 M CB 0.378 33.045 32.600 0.110 0.000 1.538 48 M HN 0.144 nan 8.290 nan 0.000 0.448 49 T N 4.793 119.379 114.554 0.052 0.000 2.799 49 T HA 0.580 4.930 4.350 -0.000 0.000 0.286 49 T C -0.643 174.061 174.700 0.008 0.000 0.973 49 T CA -0.757 61.354 62.100 0.019 0.000 1.035 49 T CB 0.931 69.800 68.868 0.003 0.000 0.932 49 T HN 0.594 nan 8.240 nan 0.000 0.469 50 V N 0.802 120.688 119.914 -0.047 0.000 3.040 50 V HA 0.882 5.002 4.120 -0.000 0.000 0.312 50 V C -0.461 175.533 176.094 -0.166 0.000 1.115 50 V CA -0.772 61.447 62.300 -0.134 0.000 0.998 50 V CB 2.243 33.937 31.823 -0.214 0.000 1.042 50 V HN 0.743 nan 8.190 nan 0.000 0.433 51 T N 3.471 117.898 114.554 -0.211 0.000 2.829 51 T HA 0.699 5.049 4.350 -0.000 0.000 0.280 51 T C -0.503 174.044 174.700 -0.255 0.000 0.999 51 T CA -0.137 61.848 62.100 -0.191 0.000 0.983 51 T CB 1.166 69.950 68.868 -0.140 0.000 0.968 51 T HN 0.665 nan 8.240 nan 0.000 0.446 52 I N 3.250 123.654 120.570 -0.278 0.000 2.378 52 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 52 I C 0.130 176.108 176.117 -0.231 0.000 0.992 52 I CA -0.728 60.354 61.300 -0.363 0.000 1.154 52 I CB 1.421 39.049 38.000 -0.621 0.000 1.315 52 I HN 0.296 nan 8.210 nan 0.000 0.448 53 K N 3.987 124.302 120.400 -0.142 0.000 2.182 53 K HA 0.729 5.049 4.320 -0.000 0.000 0.262 53 K C -0.560 176.015 176.600 -0.040 0.000 0.957 53 K CA -0.514 55.725 56.287 -0.080 0.000 0.842 53 K CB 2.090 34.560 32.500 -0.049 0.000 1.099 53 K HN 0.566 nan 8.250 nan 0.000 0.438 54 T N 0.894 115.417 114.554 -0.051 0.000 2.983 54 T HA 0.108 4.458 4.350 -0.000 0.000 0.357 54 T C -0.525 174.143 174.700 -0.052 0.000 1.830 54 T CA -0.677 61.400 62.100 -0.039 0.000 1.080 54 T CB 0.797 69.643 68.868 -0.037 0.000 1.675 54 T HN 0.684 nan 8.240 nan 0.000 0.497 55 N N 1.268 119.944 118.700 -0.041 0.000 2.376 55 N HA 0.233 4.972 4.740 -0.000 0.000 0.177 55 N C 1.063 176.550 175.510 -0.039 0.000 1.024 55 N CA 0.654 53.688 53.050 -0.026 0.000 0.893 55 N CB 0.193 38.677 38.487 -0.006 0.000 0.980 55 N HN 0.651 nan 8.380 nan 0.000 0.439 56 A N 0.455 123.217 122.820 -0.097 0.000 3.077 56 A HA 0.159 4.479 4.320 -0.000 0.000 0.255 56 A C 0.032 177.348 177.584 -0.446 0.000 1.728 56 A CA -0.237 51.653 52.037 -0.245 0.000 1.383 56 A CB -0.774 18.080 19.000 -0.244 0.000 1.097 56 A HN 0.411 nan 8.150 nan 0.000 0.634 57 c N 3.020 121.479 118.600 -0.235 0.000 2.861 57 c HA 0.552 5.122 4.570 -0.000 0.000 0.542 57 c C 0.088 174.119 174.090 -0.098 0.000 1.074 57 c CA -0.363 55.858 56.329 -0.180 0.000 1.232 57 c CB -2.544 39.918 42.510 -0.080 0.000 1.433 57 c HN 0.844 nan 8.230 nan 0.000 0.606 58 H N 0.070 119.141 119.070 0.002 0.000 3.037 58 H HA 0.455 5.011 4.556 -0.001 0.000 0.355 58 H C -0.579 174.766 175.328 0.028 0.000 1.263 58 H CA -1.000 55.056 56.048 0.012 0.000 1.129 58 H CB -0.052 29.722 29.762 0.020 0.000 1.861 58 H HN 0.112 nan 8.280 nan 0.000 0.546 59 N N 0.399 119.212 118.700 0.188 0.000 2.356 59 N HA 0.184 4.923 4.740 -0.000 0.000 0.252 59 N C 1.254 176.905 175.510 0.235 0.000 1.241 59 N CA 2.213 55.354 53.050 0.151 0.000 0.861 59 N CB 0.752 39.309 38.487 0.117 0.000 1.075 59 N HN 1.100 nan 8.380 nan 0.000 0.461 60 G N 0.738 109.659 108.800 0.201 0.000 2.205 60 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.261 60 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.261 60 G C 0.585 175.702 174.900 0.362 0.000 0.980 60 G CA 0.248 45.518 45.100 0.283 0.000 0.632 60 G HN 0.882 nan 8.290 nan 0.000 0.533 61 G N 0.319 109.189 108.800 0.117 0.000 2.614 61 G HA2 0.605 4.565 3.960 -0.000 0.000 0.239 61 G HA3 0.605 4.565 3.960 -0.000 0.000 0.239 61 G C 0.708 175.481 174.900 -0.212 0.000 1.240 61 G CA 0.622 45.655 45.100 -0.112 0.000 0.842 61 G HN 1.254 nan 8.290 nan 0.000 0.584 62 G N -0.937 107.615 108.800 -0.414 0.000 2.462 62 G HA2 0.776 4.735 3.960 -0.000 0.000 0.319 62 G HA3 0.776 4.735 3.960 -0.000 0.000 0.319 62 G C -0.954 173.748 174.900 -0.329 0.000 1.171 62 G CA -0.573 43.989 45.100 -0.897 0.000 0.920 62 G HN 1.190 nan 8.290 nan 0.000 0.499 63 F N -1.687 117.976 119.950 -0.477 0.000 2.719 63 F HA 0.618 5.146 4.527 0.001 0.000 0.309 63 F C 0.118 175.814 175.800 -0.173 0.000 1.138 63 F CA -0.692 57.154 58.000 -0.258 0.000 0.943 63 F CB 1.564 40.439 39.000 -0.209 0.000 1.304 63 F HN 0.494 nan 8.300 nan 0.000 0.445 64 S N -1.389 114.211 115.700 -0.167 0.000 2.820 64 S HA 0.320 4.790 4.470 -0.000 0.000 0.265 64 S C -0.550 174.057 174.600 0.011 0.000 1.043 64 S CA -0.361 57.725 58.200 -0.191 0.000 1.245 64 S CB -0.060 63.049 63.200 -0.152 0.000 1.187 64 S HN 0.679 nan 8.310 nan 0.000 0.673 65 E N 1.452 121.735 120.200 0.138 0.000 2.158 65 E HA 0.670 5.020 4.350 -0.000 0.000 0.271 65 E C -1.403 175.256 176.600 0.098 0.000 0.911 65 E CA -0.594 55.862 56.400 0.093 0.000 0.767 65 E CB 2.221 31.942 29.700 0.036 0.000 1.120 65 E HN 0.105 nan 8.360 nan 0.000 0.405 66 V N 4.141 124.052 119.914 -0.005 0.000 3.007 66 V HA 0.483 4.603 4.120 -0.000 0.000 0.311 66 V C -0.595 175.313 176.094 -0.309 0.000 1.120 66 V CA -0.751 61.427 62.300 -0.203 0.000 0.980 66 V CB 2.229 33.870 31.823 -0.303 0.000 1.033 66 V HN 0.584 nan 8.190 nan 0.000 0.429 67 I N 3.053 123.385 120.570 -0.396 0.000 2.447 67 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 67 I C -1.237 174.642 176.117 -0.397 0.000 1.023 67 I CA -0.238 60.895 61.300 -0.278 0.000 1.083 67 I CB 1.658 39.581 38.000 -0.130 0.000 1.245 67 I HN 0.406 nan 8.210 nan 0.000 0.434 68 F N 5.706 125.662 119.950 0.009 0.000 2.404 68 F HA 0.520 5.046 4.527 -0.001 0.000 0.345 68 F C 0.833 176.634 175.800 0.002 0.000 1.110 68 F CA -0.286 57.719 58.000 0.008 0.000 1.130 68 F CB 0.768 39.777 39.000 0.015 0.000 1.129 68 F HN 0.326 nan 8.300 nan 0.000 0.500 69 R N 0.000 120.578 120.500 0.130 0.000 2.786 69 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 69 R CA 0.000 56.145 56.100 0.075 0.000 0.921 69 R CB 0.000 30.315 30.300 0.025 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535