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 1c9s_1_M DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG K 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 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.726 174.700 0.043 0.000 0.000 5 T CA 0.000 62.120 62.100 0.033 0.000 0.000 5 T CB 0.000 68.879 68.868 0.019 0.000 0.000 6 N N 1.254 119.984 118.700 0.051 0.000 2.376 6 N HA 0.358 5.102 4.740 0.006 0.000 0.249 6 N C -0.353 175.211 175.510 0.091 0.000 1.140 6 N CA -0.248 52.842 53.050 0.066 0.000 0.870 6 N CB 0.368 38.887 38.487 0.053 0.000 1.124 6 N HN 0.258 nan 8.380 nan 0.000 0.505 7 S N 0.068 115.832 115.700 0.107 0.000 2.593 7 S HA 0.020 4.494 4.470 0.006 0.000 0.269 7 S C 0.003 174.721 174.600 0.196 0.000 1.334 7 S CA -0.414 57.872 58.200 0.143 0.000 1.015 7 S CB 0.944 64.243 63.200 0.165 0.000 0.912 7 S HN 0.294 nan 8.310 nan 0.000 0.541 8 D N 0.495 121.011 120.400 0.194 0.000 2.362 8 D HA 0.321 4.965 4.640 0.006 0.000 0.238 8 D C -0.351 176.080 176.300 0.218 0.000 1.212 8 D CA 0.331 54.424 54.000 0.154 0.000 0.902 8 D CB 0.305 41.159 40.800 0.091 0.000 1.180 8 D HN 0.358 nan 8.370 nan 0.000 0.445 9 F N -0.962 118.990 119.950 0.003 0.000 2.650 9 F HA 0.603 5.134 4.527 0.007 0.000 0.320 9 F C -0.982 174.750 175.800 -0.113 0.000 1.091 9 F CA -1.237 56.702 58.000 -0.102 0.000 0.962 9 F CB 0.852 39.806 39.000 -0.076 0.000 1.363 9 F HN 0.094 nan 8.300 nan 0.000 0.482 10 V N -0.132 119.784 119.914 0.004 0.000 2.769 10 V HA 0.874 4.998 4.120 0.006 0.000 0.312 10 V C -1.340 174.813 176.094 0.098 0.000 1.061 10 V CA -1.017 61.251 62.300 -0.053 0.000 0.931 10 V CB 1.286 33.034 31.823 -0.126 0.000 1.010 10 V HN 0.865 nan 8.190 nan 0.000 0.433 11 V N 5.370 125.319 119.914 0.057 0.000 2.417 11 V HA 0.581 4.705 4.120 0.006 0.000 0.291 11 V C -0.282 175.817 176.094 0.008 0.000 1.024 11 V CA -0.246 62.103 62.300 0.082 0.000 0.861 11 V CB 1.271 33.164 31.823 0.117 0.000 0.985 11 V HN 0.822 nan 8.190 nan 0.000 0.436 12 I N 4.829 125.410 120.570 0.019 0.000 2.439 12 I HA 0.453 4.627 4.170 0.006 0.000 0.285 12 I C -0.175 175.971 176.117 0.050 0.000 1.021 12 I CA -0.362 60.944 61.300 0.011 0.000 1.091 12 I CB 1.666 39.659 38.000 -0.011 0.000 1.242 12 I HN 0.491 nan 8.210 nan 0.000 0.439 13 K N 5.667 126.127 120.400 0.101 0.000 2.240 13 K HA 0.742 5.066 4.320 0.006 0.000 0.271 13 K C -0.321 176.331 176.600 0.085 0.000 1.018 13 K CA -0.540 55.811 56.287 0.106 0.000 0.874 13 K CB 1.369 33.963 32.500 0.158 0.000 1.098 13 K HN 0.719 nan 8.250 nan 0.000 0.458 14 A N 5.158 128.007 122.820 0.048 0.000 2.488 14 A HA 0.196 4.520 4.320 0.006 0.000 0.249 14 A C 0.513 178.118 177.584 0.034 0.000 1.083 14 A CA -0.195 51.861 52.037 0.033 0.000 0.768 14 A CB -0.021 18.988 19.000 0.015 0.000 1.017 14 A HN 0.930 nan 8.150 nan 0.000 0.496 15 L N 1.562 122.805 121.223 0.035 0.000 2.693 15 L HA 0.238 4.582 4.340 0.006 0.000 0.235 15 L C 0.780 177.658 176.870 0.014 0.000 1.127 15 L CA 0.204 55.059 54.840 0.025 0.000 0.914 15 L CB -0.421 41.659 42.059 0.034 0.000 1.193 15 L HN 0.977 nan 8.230 nan 0.000 0.502 16 E N -2.203 118.004 120.200 0.012 0.000 2.456 16 E HA 0.301 4.654 4.350 0.006 0.000 0.278 16 E C -1.497 175.105 176.600 0.004 0.000 1.034 16 E CA -0.974 55.430 56.400 0.006 0.000 0.846 16 E CB 1.095 30.799 29.700 0.006 0.000 1.460 16 E HN -0.240 nan 8.360 nan 0.000 0.463 17 D N -0.562 119.839 120.400 0.001 0.000 2.339 17 D HA 0.381 5.025 4.640 0.006 0.000 0.245 17 D C 0.845 177.143 176.300 -0.004 0.000 1.115 17 D CA 1.409 55.408 54.000 -0.001 0.000 0.917 17 D CB 1.210 42.009 40.800 -0.002 0.000 1.192 17 D HN 0.841 nan 8.370 nan 0.000 0.428 18 G N 0.245 109.041 108.800 -0.008 0.000 2.143 18 G HA2 -0.247 3.717 3.960 0.006 0.000 0.249 18 G HA3 -0.247 3.717 3.960 0.006 0.000 0.249 18 G C 0.350 175.240 174.900 -0.018 0.000 0.981 18 G CA 0.125 45.217 45.100 -0.012 0.000 0.665 18 G HN 0.473 nan 8.290 nan 0.000 0.528 19 V N 1.174 121.079 119.914 -0.016 0.000 2.673 19 V HA 0.158 4.282 4.120 0.006 0.000 0.303 19 V C 0.771 176.841 176.094 -0.041 0.000 1.046 19 V CA 0.133 62.420 62.300 -0.022 0.000 1.126 19 V CB 0.999 32.814 31.823 -0.012 0.000 0.934 19 V HN 0.440 nan 8.190 nan 0.000 0.487 20 N N 2.934 121.600 118.700 -0.057 0.000 2.372 20 N HA 0.463 5.207 4.740 0.006 0.000 0.291 20 N C -1.182 174.262 175.510 -0.111 0.000 1.024 20 N CA -0.450 52.544 53.050 -0.095 0.000 0.873 20 N CB 2.316 40.736 38.487 -0.112 0.000 1.206 20 N HN 0.373 nan 8.380 nan 0.000 0.486 21 V N 4.301 124.140 119.914 -0.126 0.000 2.334 21 V HA 0.449 4.573 4.120 0.006 0.000 0.281 21 V C 0.105 176.081 176.094 -0.196 0.000 1.016 21 V CA -0.543 61.680 62.300 -0.128 0.000 0.832 21 V CB 0.882 32.658 31.823 -0.078 0.000 0.999 21 V HN 0.513 nan 8.190 nan 0.000 0.439 22 I N 3.882 124.291 120.570 -0.268 0.000 2.404 22 I HA 0.601 4.775 4.170 0.006 0.000 0.293 22 I C 0.865 176.764 176.117 -0.363 0.000 0.992 22 I CA -0.358 60.678 61.300 -0.440 0.000 1.149 22 I CB 1.855 39.391 38.000 -0.773 0.000 1.315 22 I HN 0.663 nan 8.210 nan 0.000 0.446 23 G N 6.573 115.138 108.800 -0.391 0.000 2.325 23 G HA2 0.598 4.562 3.960 0.006 0.000 0.298 23 G HA3 0.598 4.562 3.960 0.006 0.000 0.298 23 G C -0.883 173.821 174.900 -0.327 0.000 1.134 23 G CA -0.351 44.551 45.100 -0.329 0.000 0.876 23 G HN 0.266 nan 8.290 nan 0.000 0.452 24 L N 1.982 123.212 121.223 0.012 0.000 2.309 24 L HA 0.395 4.739 4.340 0.006 0.000 0.282 24 L C 1.236 178.288 176.870 0.302 0.000 1.036 24 L CA -0.535 54.419 54.840 0.190 0.000 0.806 24 L CB 1.694 43.877 42.059 0.206 0.000 1.220 24 L HN 0.672 nan 8.230 nan 0.000 0.429 25 T N 0.526 115.287 114.554 0.346 0.000 2.902 25 T HA 0.181 4.535 4.350 0.006 0.000 0.301 25 T C 0.410 175.226 174.700 0.194 0.000 1.012 25 T CA -0.571 61.722 62.100 0.321 0.000 1.151 25 T CB 0.286 69.304 68.868 0.250 0.000 0.946 25 T HN 0.567 nan 8.240 nan 0.000 0.542 26 R N 1.853 122.444 120.500 0.151 0.000 2.643 26 R HA 0.493 4.837 4.340 0.006 0.000 0.270 26 R C 0.882 177.213 176.300 0.052 0.000 1.061 26 R CA 1.093 57.240 56.100 0.078 0.000 1.107 26 R CB -0.383 29.934 30.300 0.028 0.000 0.999 26 R HN 1.210 nan 8.270 nan 0.000 0.460 27 G N 1.133 109.954 108.800 0.035 0.000 2.318 27 G HA2 -0.065 3.899 3.960 0.006 0.000 0.367 27 G HA3 -0.065 3.899 3.960 0.006 0.000 0.367 27 G C 0.168 175.084 174.900 0.026 0.000 1.260 27 G CA -0.124 44.989 45.100 0.021 0.000 1.055 27 G HN 0.725 nan 8.290 nan 0.000 0.484 28 A N -0.645 122.187 122.820 0.020 0.000 2.019 28 A HA 0.293 4.617 4.320 0.006 0.000 0.219 28 A C 1.107 178.706 177.584 0.025 0.000 1.164 28 A CA 2.690 54.739 52.037 0.018 0.000 0.644 28 A CB -0.438 18.570 19.000 0.014 0.000 0.805 28 A HN 1.067 nan 8.150 nan 0.000 0.449 29 D N -1.373 119.048 120.400 0.035 0.000 2.181 29 D HA 0.478 5.122 4.640 0.006 0.000 0.248 29 D C -0.930 175.406 176.300 0.059 0.000 1.020 29 D CA -0.004 54.020 54.000 0.040 0.000 0.891 29 D CB 1.189 42.013 40.800 0.041 0.000 1.187 29 D HN -0.074 nan 8.370 nan 0.000 0.443 30 T N 3.706 118.293 114.554 0.054 0.000 3.060 30 T HA 0.395 4.749 4.350 0.006 0.000 0.367 30 T C -0.105 174.636 174.700 0.068 0.000 1.229 30 T CA -0.776 61.372 62.100 0.079 0.000 1.104 30 T CB 0.239 69.149 68.868 0.070 0.000 1.083 30 T HN 0.439 nan 8.240 nan 0.000 0.524 31 R N 0.915 121.483 120.500 0.114 0.000 2.950 31 R HA 0.748 5.091 4.340 0.006 0.000 0.253 31 R C -1.329 175.145 176.300 0.291 0.000 1.168 31 R CA -0.894 55.256 56.100 0.083 0.000 1.014 31 R CB 0.883 31.214 30.300 0.051 0.000 1.228 31 R HN 0.086 nan 8.270 nan 0.000 0.487 32 F N 1.573 121.540 119.950 0.029 0.000 2.396 32 F HA 0.263 4.794 4.527 0.007 0.000 0.343 32 F C 1.097 176.911 175.800 0.025 0.000 1.104 32 F CA -0.968 57.019 58.000 -0.022 0.000 1.161 32 F CB 1.063 40.034 39.000 -0.048 0.000 1.146 32 F HN 0.812 nan 8.300 nan 0.000 0.522 33 H N -1.105 118.108 119.070 0.238 0.000 2.885 33 H HA 0.286 4.846 4.556 0.006 0.000 0.260 33 H C -0.341 175.106 175.328 0.200 0.000 0.985 33 H CA 0.134 56.289 56.048 0.179 0.000 1.210 33 H CB 0.244 30.092 29.762 0.143 0.000 1.466 33 H HN 0.579 nan 8.280 nan 0.000 0.493 34 H N -0.462 118.441 119.070 -0.278 0.000 3.094 34 H HA 0.512 5.072 4.556 0.006 0.000 0.346 34 H C -1.705 173.491 175.328 -0.219 0.000 1.238 34 H CA -0.702 55.268 56.048 -0.130 0.000 1.209 34 H CB 2.017 31.771 29.762 -0.014 0.000 1.911 34 H HN 0.144 nan 8.280 nan 0.000 0.540 35 S N 2.812 118.016 115.700 -0.826 0.000 2.659 35 S HA 0.314 4.788 4.470 0.006 0.000 0.312 35 S C -1.117 173.048 174.600 -0.725 0.000 1.114 35 S CA -0.684 57.148 58.200 -0.615 0.000 1.063 35 S CB 0.840 63.823 63.200 -0.362 0.000 0.996 35 S HN 0.620 nan 8.310 nan 0.000 0.478 36 E N 3.860 123.836 120.200 -0.373 0.000 2.167 36 E HA 0.292 4.646 4.350 0.006 0.000 0.284 36 E C -0.618 175.922 176.600 -0.100 0.000 1.016 36 E CA -0.503 55.820 56.400 -0.127 0.000 0.817 36 E CB 0.506 30.249 29.700 0.071 0.000 1.080 36 E HN 0.370 nan 8.360 nan 0.000 0.397 37 K N 5.143 125.498 120.400 -0.074 0.000 2.276 37 K HA 0.321 4.644 4.320 0.006 0.000 0.285 37 K C -0.356 176.230 176.600 -0.024 0.000 1.062 37 K CA -0.338 55.918 56.287 -0.052 0.000 0.918 37 K CB 0.676 33.150 32.500 -0.043 0.000 1.055 37 K HN 0.544 nan 8.250 nan 0.000 0.477 38 L N 2.622 123.832 121.223 -0.021 0.000 2.329 38 L HA 0.323 4.667 4.340 0.006 0.000 0.279 38 L C 0.118 176.985 176.870 -0.006 0.000 1.014 38 L CA -0.995 53.840 54.840 -0.009 0.000 0.814 38 L CB 1.572 43.627 42.059 -0.006 0.000 1.257 38 L HN 0.447 nan 8.230 nan 0.000 0.424 39 D N 1.570 121.969 120.400 -0.002 0.000 2.387 39 D HA 0.121 4.764 4.640 0.006 0.000 0.251 39 D C -0.031 176.271 176.300 0.002 0.000 1.141 39 D CA -0.419 53.581 54.000 -0.001 0.000 0.987 39 D CB 1.080 41.880 40.800 -0.000 0.000 1.116 39 D HN 0.276 nan 8.370 nan 0.000 0.491 40 K N 0.053 120.454 120.400 0.002 0.000 2.472 40 K HA 0.191 4.514 4.320 0.006 0.000 0.280 40 K C 0.869 177.471 176.600 0.004 0.000 1.028 40 K CA 0.792 57.082 56.287 0.004 0.000 1.045 40 K CB -0.059 32.442 32.500 0.002 0.000 0.902 40 K HN 0.608 nan 8.250 nan 0.000 0.478 41 G N 3.088 111.893 108.800 0.008 0.000 2.234 41 G HA2 -0.249 3.715 3.960 0.006 0.000 0.235 41 G HA3 -0.249 3.715 3.960 0.006 0.000 0.235 41 G C -0.244 174.662 174.900 0.011 0.000 0.997 41 G CA 0.004 45.108 45.100 0.007 0.000 0.623 41 G HN 0.675 nan 8.290 nan 0.000 0.514 42 E N 0.195 120.401 120.200 0.011 0.000 2.373 42 E HA 0.470 4.823 4.350 0.006 0.000 0.267 42 E C -0.175 176.436 176.600 0.018 0.000 1.032 42 E CA -0.176 56.231 56.400 0.010 0.000 0.889 42 E CB 1.933 31.637 29.700 0.006 0.000 0.984 42 E HN 0.145 nan 8.360 nan 0.000 0.425 43 V N 3.780 123.704 119.914 0.017 0.000 2.495 43 V HA 0.291 4.414 4.120 0.006 0.000 0.298 43 V C -0.690 175.411 176.094 0.012 0.000 1.031 43 V CA -0.808 61.507 62.300 0.024 0.000 0.871 43 V CB 1.519 33.361 31.823 0.032 0.000 0.988 43 V HN 0.422 nan 8.190 nan 0.000 0.432 44 L N 6.474 127.705 121.223 0.013 0.000 2.333 44 L HA 0.684 5.028 4.340 0.006 0.000 0.280 44 L C -0.755 176.118 176.870 0.004 0.000 1.004 44 L CA 0.066 54.907 54.840 0.001 0.000 0.820 44 L CB 1.434 43.492 42.059 -0.003 0.000 1.247 44 L HN 0.565 nan 8.230 nan 0.000 0.416 45 I N 5.439 126.000 120.570 -0.015 0.000 2.354 45 I HA 0.709 4.883 4.170 0.006 0.000 0.286 45 I C -0.209 175.885 176.117 -0.038 0.000 1.007 45 I CA -0.253 61.039 61.300 -0.013 0.000 1.167 45 I CB 1.558 39.497 38.000 -0.103 0.000 1.320 45 I HN 0.720 nan 8.210 nan 0.000 0.458 46 A N 6.014 128.835 122.820 0.001 0.000 2.356 46 A HA 0.672 4.996 4.320 0.006 0.000 0.310 46 A C -0.648 176.900 177.584 -0.061 0.000 1.075 46 A CA -0.610 51.400 52.037 -0.046 0.000 0.746 46 A CB 1.161 20.114 19.000 -0.078 0.000 1.221 46 A HN 0.669 nan 8.150 nan 0.000 0.443 47 Q N 0.608 120.380 119.800 -0.047 0.000 2.260 47 Q HA 0.479 4.823 4.340 0.006 0.000 0.238 47 Q C -1.128 174.777 176.000 -0.157 0.000 0.948 47 Q CA -0.258 55.529 55.803 -0.026 0.000 0.895 47 Q CB 1.037 29.808 28.738 0.055 0.000 1.218 47 Q HN 0.657 nan 8.270 nan 0.000 0.470 48 F N 0.733 120.735 119.950 0.087 0.000 2.418 48 F HA 0.233 4.762 4.527 0.005 0.000 0.341 48 F C 1.042 176.879 175.800 0.062 0.000 1.120 48 F CA 0.127 58.168 58.000 0.069 0.000 1.232 48 F CB 0.976 40.005 39.000 0.047 0.000 1.175 48 F HN 0.520 nan 8.300 nan 0.000 0.569 49 T N -2.228 112.476 114.554 0.249 0.000 2.647 49 T HA 0.252 4.606 4.350 0.006 0.000 0.295 49 T C 0.749 175.497 174.700 0.079 0.000 1.126 49 T CA -0.677 61.508 62.100 0.141 0.000 1.040 49 T CB 1.263 70.208 68.868 0.128 0.000 1.472 49 T HN 0.631 nan 8.240 nan 0.000 0.500 50 E N -0.141 120.061 120.200 0.003 0.000 2.097 50 E HA -0.262 4.092 4.350 0.006 0.000 0.196 50 E C 1.378 177.797 176.600 -0.302 0.000 1.000 50 E CA 1.853 58.151 56.400 -0.170 0.000 0.804 50 E CB -0.230 29.302 29.700 -0.279 0.000 0.740 50 E HN 0.759 nan 8.360 nan 0.000 0.454 51 H N -1.584 117.473 119.070 -0.023 0.000 2.595 51 H HA 0.203 4.763 4.556 0.006 0.000 0.265 51 H C -0.301 175.028 175.328 0.002 0.000 0.953 51 H CA 0.800 56.789 56.048 -0.099 0.000 1.197 51 H CB 0.966 30.552 29.762 -0.293 0.000 1.438 51 H HN -0.102 nan 8.280 nan 0.000 0.531 52 T N -0.052 114.632 114.554 0.216 0.000 2.864 52 T HA 0.184 4.538 4.350 0.006 0.000 0.299 52 T C 0.478 175.393 174.700 0.358 0.000 1.011 52 T CA -0.456 61.855 62.100 0.352 0.000 0.975 52 T CB 1.258 70.348 68.868 0.369 0.000 0.962 52 T HN 0.288 nan 8.240 nan 0.000 0.448 53 S N 1.061 116.941 115.700 0.300 0.000 2.559 53 S HA 0.655 5.128 4.470 0.006 0.000 0.226 53 S C 0.533 175.262 174.600 0.216 0.000 1.000 53 S CA -0.338 57.993 58.200 0.218 0.000 0.948 53 S CB 0.493 63.735 63.200 0.070 0.000 0.870 53 S HN 0.828 nan 8.310 nan 0.000 0.497 54 A N 0.884 123.908 122.820 0.341 0.000 2.572 54 A HA 0.805 5.128 4.320 0.006 0.000 0.295 54 A C -1.391 176.361 177.584 0.280 0.000 1.072 54 A CA -0.788 51.452 52.037 0.337 0.000 0.691 54 A CB 1.098 20.203 19.000 0.174 0.000 1.291 54 A HN 0.383 nan 8.150 nan 0.000 0.404 55 I N 1.097 121.802 120.570 0.226 0.000 2.466 55 I HA 0.435 4.609 4.170 0.006 0.000 0.289 55 I C -0.278 175.847 176.117 0.013 0.000 1.026 55 I CA -0.487 60.844 61.300 0.051 0.000 1.078 55 I CB 2.248 40.224 38.000 -0.040 0.000 1.249 55 I HN 0.701 nan 8.210 nan 0.000 0.429 56 K N 5.386 125.744 120.400 -0.069 0.000 2.221 56 K HA 0.736 5.060 4.320 0.006 0.000 0.258 56 K C -1.548 174.995 176.600 -0.095 0.000 0.944 56 K CA -0.556 55.692 56.287 -0.065 0.000 0.823 56 K CB 2.076 34.526 32.500 -0.084 0.000 1.113 56 K HN 0.392 nan 8.250 nan 0.000 0.431 57 V N 4.709 124.590 119.914 -0.056 0.000 2.409 57 V HA 0.459 4.583 4.120 0.006 0.000 0.291 57 V C -0.446 175.625 176.094 -0.038 0.000 1.020 57 V CA -0.820 61.446 62.300 -0.056 0.000 0.848 57 V CB 1.393 33.192 31.823 -0.040 0.000 0.990 57 V HN 0.760 nan 8.190 nan 0.000 0.430 58 R N 2.877 123.349 120.500 -0.046 0.000 2.445 58 R HA 0.769 5.112 4.340 0.006 0.000 0.308 58 R C 0.305 176.594 176.300 -0.018 0.000 0.961 58 R CA 0.063 56.148 56.100 -0.025 0.000 0.862 58 R CB 1.967 32.250 30.300 -0.027 0.000 1.144 58 R HN 1.124 nan 8.270 nan 0.000 0.447 59 G N 1.902 110.699 108.800 -0.006 0.000 2.555 59 G HA2 -0.189 3.775 3.960 0.006 0.000 0.686 59 G HA3 -0.189 3.775 3.960 0.006 0.000 0.686 59 G C -1.261 173.643 174.900 0.006 0.000 1.275 59 G CA -0.959 44.140 45.100 -0.001 0.000 0.871 59 G HN 0.500 nan 8.290 nan 0.000 0.603 60 K N 0.277 120.684 120.400 0.012 0.000 2.312 60 K HA 0.634 4.958 4.320 0.006 0.000 0.287 60 K C 0.234 176.853 176.600 0.032 0.000 1.062 60 K CA 0.378 56.679 56.287 0.022 0.000 0.934 60 K CB 0.389 32.901 32.500 0.021 0.000 1.027 60 K HN 1.636 nan 8.250 nan 0.000 0.478 61 A N 4.088 126.937 122.820 0.047 0.000 2.604 61 A HA 0.276 4.600 4.320 0.006 0.000 0.295 61 A C -2.203 175.450 177.584 0.116 0.000 1.067 61 A CA -0.753 51.325 52.037 0.069 0.000 0.683 61 A CB 0.754 19.774 19.000 0.034 0.000 1.281 61 A HN 0.709 nan 8.150 nan 0.000 0.407 62 Y N 1.733 122.034 120.300 0.000 0.000 2.326 62 Y HA 0.732 5.284 4.550 0.004 0.000 0.337 62 Y C -0.710 175.192 175.900 0.004 0.000 1.023 62 Y CA -0.665 57.437 58.100 0.003 0.000 1.143 62 Y CB 0.757 39.219 38.460 0.004 0.000 1.183 62 Y HN 0.523 nan 8.280 nan 0.000 0.485 63 I N 6.450 126.721 120.570 -0.498 0.000 2.466 63 I HA 0.331 4.505 4.170 0.006 0.000 0.289 63 I C -1.015 174.816 176.117 -0.477 0.000 1.026 63 I CA -0.759 60.321 61.300 -0.366 0.000 1.078 63 I CB 1.997 39.888 38.000 -0.182 0.000 1.249 63 I HN 0.531 nan 8.210 nan 0.000 0.429 64 Q N 4.483 124.086 119.800 -0.329 0.000 2.312 64 Q HA 0.648 4.992 4.340 0.006 0.000 0.263 64 Q C -0.383 175.510 176.000 -0.178 0.000 0.995 64 Q CA -0.751 54.908 55.803 -0.241 0.000 0.853 64 Q CB 2.678 31.332 28.738 -0.140 0.000 1.300 64 Q HN 0.768 nan 8.270 nan 0.000 0.448 65 T N -2.541 111.903 114.554 -0.182 0.000 2.804 65 T HA 0.348 4.702 4.350 0.006 0.000 0.290 65 T C 0.569 175.109 174.700 -0.267 0.000 1.099 65 T CA -0.914 61.044 62.100 -0.237 0.000 1.011 65 T CB 1.446 70.197 68.868 -0.195 0.000 1.291 65 T HN 0.683 nan 8.240 nan 0.000 0.523 66 R N -0.491 119.772 120.500 -0.396 0.000 2.152 66 R HA -0.100 4.244 4.340 0.006 0.000 0.232 66 R C 1.137 177.291 176.300 -0.242 0.000 1.117 66 R CA 1.348 57.232 56.100 -0.360 0.000 0.981 66 R CB -0.393 29.633 30.300 -0.458 0.000 0.870 66 R HN 0.689 nan 8.270 nan 0.000 0.451 67 H N -1.008 118.024 119.070 -0.064 0.000 2.539 67 H HA 0.321 4.879 4.556 0.003 0.000 0.269 67 H C 0.929 176.231 175.328 -0.043 0.000 0.980 67 H CA 0.812 56.833 56.048 -0.045 0.000 1.152 67 H CB 0.739 30.480 29.762 -0.035 0.000 1.407 67 H HN 0.492 nan 8.280 nan 0.000 0.564 68 G N -0.059 108.751 108.800 0.016 0.000 2.270 68 G HA2 0.056 4.020 3.960 0.006 0.000 0.268 68 G HA3 0.056 4.020 3.960 0.006 0.000 0.268 68 G C -1.080 173.787 174.900 -0.056 0.000 1.312 68 G CA -0.386 44.713 45.100 -0.001 0.000 1.050 68 G HN 0.399 nan 8.290 nan 0.000 0.474 69 V N -1.573 118.310 119.914 -0.052 0.000 2.864 69 V HA 0.959 5.083 4.120 0.006 0.000 0.314 69 V C -0.048 175.987 176.094 -0.098 0.000 1.073 69 V CA -0.801 61.416 62.300 -0.137 0.000 0.956 69 V CB 1.696 33.451 31.823 -0.114 0.000 1.023 69 V HN 1.635 nan 8.190 nan 0.000 0.435 70 I N 1.024 121.495 120.570 -0.165 0.000 2.908 70 I HA 0.565 4.739 4.170 0.006 0.000 0.300 70 I C -1.152 174.918 176.117 -0.078 0.000 1.385 70 I CA -0.398 60.857 61.300 -0.075 0.000 1.004 70 I CB 2.636 40.606 38.000 -0.049 0.000 1.309 70 I HN 0.892 nan 8.210 nan 0.000 0.449 71 E N 3.638 123.842 120.200 0.007 0.000 2.176 71 E HA 0.375 4.729 4.350 0.006 0.000 0.267 71 E C -0.860 175.754 176.600 0.024 0.000 0.893 71 E CA -0.659 55.766 56.400 0.042 0.000 0.761 71 E CB 1.928 31.690 29.700 0.103 0.000 1.133 71 E HN 0.591 nan 8.360 nan 0.000 0.409 72 S N 2.750 118.460 115.700 0.017 0.000 2.603 72 S HA 0.310 4.784 4.470 0.006 0.000 0.268 72 S C 0.002 174.615 174.600 0.022 0.000 1.317 72 S CA -0.732 57.476 58.200 0.014 0.000 1.012 72 S CB 1.356 64.558 63.200 0.004 0.000 0.926 72 S HN 0.438 nan 8.310 nan 0.000 0.539 73 E N 0.062 120.272 120.200 0.018 0.000 2.248 73 E HA 0.529 4.882 4.350 0.006 0.000 0.267 73 E C 0.076 176.684 176.600 0.013 0.000 0.877 73 E CA -0.880 55.531 56.400 0.018 0.000 0.759 73 E CB 2.124 31.835 29.700 0.018 0.000 1.182 73 E HN 0.796 nan 8.360 nan 0.000 0.418 74 G N 1.876 110.684 108.800 0.012 0.000 2.557 74 G HA2 0.341 4.305 3.960 0.006 0.000 0.302 74 G HA3 0.341 4.305 3.960 0.006 0.000 0.302 74 G C -0.121 174.785 174.900 0.009 0.000 1.311 74 G CA -0.450 44.656 45.100 0.009 0.000 1.030 74 G HN 0.264 nan 8.290 nan 0.000 0.509 75 K N 0.000 120.405 120.400 0.008 0.000 0.000 75 K HA 0.000 4.324 4.320 0.006 0.000 0.000 75 K CA 0.000 56.292 56.287 0.008 0.000 0.000 75 K CB 0.000 32.505 32.500 0.008 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000