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 3hux_1_W DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HGK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 E N 3.247 123.445 120.200 -0.004 0.000 2.392 2 E HA 0.972 5.322 4.350 0.000 0.000 0.269 2 E C -1.445 175.038 176.600 -0.195 0.000 0.924 2 E CA -1.438 54.922 56.400 -0.068 0.000 0.784 2 E CB 2.229 31.902 29.700 -0.045 0.000 1.292 2 E HN 0.809 nan 8.360 nan 0.000 0.447 3 A N 1.384 124.052 122.820 -0.253 0.000 2.414 3 A HA 0.560 4.880 4.320 0.000 0.000 0.306 3 A C -0.821 176.631 177.584 -0.220 0.000 1.054 3 A CA -0.912 50.879 52.037 -0.410 0.000 0.724 3 A CB 1.317 20.014 19.000 -0.505 0.000 1.267 3 A HN 0.503 nan 8.150 nan 0.000 0.418 4 K N 0.250 120.551 120.400 -0.165 0.000 2.132 4 K HA 0.737 5.057 4.320 0.000 0.000 0.241 4 K C 0.591 177.134 176.600 -0.095 0.000 1.000 4 K CA 0.014 56.238 56.287 -0.105 0.000 0.911 4 K CB 1.926 34.391 32.500 -0.059 0.000 1.093 4 K HN 0.735 nan 8.250 nan 0.000 0.460 5 A N 0.687 123.446 122.820 -0.102 0.000 2.185 5 A HA 0.502 4.822 4.320 0.000 0.000 0.208 5 A C -0.462 177.067 177.584 -0.091 0.000 2.237 5 A CA -0.319 51.660 52.037 -0.095 0.000 1.587 5 A CB -0.019 18.911 19.000 -0.116 0.000 1.091 5 A HN 0.745 nan 8.150 nan 0.000 0.449 6 I N -1.162 119.336 120.570 -0.120 0.000 8.102 6 I HA -0.103 4.067 4.170 0.000 0.000 0.126 6 I C -0.288 175.764 176.117 -0.107 0.000 1.850 6 I CA 0.414 61.641 61.300 -0.122 0.000 2.038 6 I CB -1.005 36.931 38.000 -0.107 0.000 3.769 6 I HN 0.813 nan 8.210 nan 0.000 0.169 7 A N 7.746 130.498 122.820 -0.114 0.000 2.536 7 A HA 0.645 4.965 4.320 0.000 0.000 0.329 7 A C 0.287 177.792 177.584 -0.132 0.000 1.321 7 A CA -0.698 51.286 52.037 -0.088 0.000 0.804 7 A CB 0.531 19.495 19.000 -0.059 0.000 1.126 7 A HN 0.523 nan 8.150 nan 0.000 0.480 8 R N 1.035 121.415 120.500 -0.200 0.000 2.738 8 R HA 0.149 4.489 4.340 0.000 0.000 0.268 8 R C -0.305 175.926 176.300 -0.115 0.000 1.062 8 R CA -0.047 55.775 56.100 -0.464 0.000 1.158 8 R CB -0.150 29.813 30.300 -0.561 0.000 1.046 8 R HN 0.741 nan 8.270 nan 0.000 0.493 9 Y N -1.356 118.946 120.300 0.004 0.000 3.305 9 Y HA -0.301 4.249 4.550 0.000 0.000 0.214 9 Y C 1.667 177.559 175.900 -0.013 0.000 1.185 9 Y CA 0.368 58.527 58.100 0.097 0.000 1.326 9 Y CB -2.524 35.961 38.460 0.042 0.000 1.367 9 Y HN 0.372 nan 8.280 nan 0.000 0.588 10 V N -0.475 119.446 119.914 0.013 0.000 2.225 10 V HA -0.371 3.749 4.120 0.000 0.000 0.252 10 V C 1.991 177.968 176.094 -0.195 0.000 1.055 10 V CA 2.484 64.680 62.300 -0.173 0.000 1.032 10 V CB -0.318 31.289 31.823 -0.360 0.000 0.655 10 V HN 0.722 nan 8.190 nan 0.000 0.458 11 R N -0.483 119.901 120.500 -0.193 0.000 2.411 11 R HA 0.006 4.346 4.340 0.000 0.000 0.295 11 R C -1.207 174.976 176.300 -0.196 0.000 1.023 11 R CA 0.575 56.594 56.100 -0.134 0.000 0.593 11 R CB -1.400 28.854 30.300 -0.078 0.000 1.593 11 R HN 0.592 nan 8.270 nan 0.000 0.366 12 I N -0.057 120.409 120.570 -0.174 0.000 2.800 12 I HA 0.274 4.444 4.170 0.000 0.000 0.294 12 I C -0.732 175.338 176.117 -0.078 0.000 1.538 12 I CA -0.427 60.800 61.300 -0.122 0.000 1.010 12 I CB 2.220 40.108 38.000 -0.186 0.000 1.381 12 I HN 0.278 nan 8.210 nan 0.000 0.462 13 S N 6.534 122.214 115.700 -0.033 0.000 2.533 13 S HA 0.304 4.774 4.470 0.000 0.000 0.282 13 S C -1.829 172.755 174.600 -0.026 0.000 1.304 13 S CA -0.822 57.361 58.200 -0.028 0.000 1.063 13 S CB 1.116 64.309 63.200 -0.010 0.000 0.881 13 S HN 0.489 nan 8.310 nan 0.000 0.493 14 P HA -0.134 nan 4.420 nan 0.000 0.210 14 P C 1.511 178.805 177.300 -0.010 0.000 1.185 14 P CA 1.289 64.371 63.100 -0.030 0.000 0.924 14 P CB 0.025 31.700 31.700 -0.041 0.000 0.786 15 R N -0.203 120.292 120.500 -0.008 0.000 2.178 15 R HA -0.246 4.094 4.340 0.000 0.000 0.257 15 R C 2.142 178.447 176.300 0.009 0.000 1.163 15 R CA 1.999 58.099 56.100 0.001 0.000 0.981 15 R CB -0.393 29.906 30.300 -0.001 0.000 0.878 15 R HN 0.279 nan 8.270 nan 0.000 0.454 16 K N -0.613 119.793 120.400 0.011 0.000 2.044 16 K HA -0.049 4.271 4.320 0.000 0.000 0.204 16 K C 1.996 178.616 176.600 0.033 0.000 1.049 16 K CA 1.137 57.439 56.287 0.024 0.000 0.945 16 K CB -0.145 32.372 32.500 0.029 0.000 0.724 16 K HN 0.052 nan 8.250 nan 0.000 0.440 17 V N 1.277 121.208 119.914 0.029 0.000 2.719 17 V HA -0.092 4.028 4.120 0.000 0.000 0.252 17 V C 2.021 178.132 176.094 0.028 0.000 1.065 17 V CA 1.247 63.571 62.300 0.040 0.000 1.086 17 V CB -0.269 31.571 31.823 0.028 0.000 0.700 17 V HN 0.199 nan 8.190 nan 0.000 0.467 18 R N -0.964 119.547 120.500 0.019 0.000 2.193 18 R HA -0.093 4.248 4.340 0.000 0.000 0.229 18 R C 2.032 178.346 176.300 0.024 0.000 1.110 18 R CA 1.411 57.523 56.100 0.021 0.000 0.988 18 R CB -0.188 30.123 30.300 0.019 0.000 0.871 18 R HN 0.453 nan 8.270 nan 0.000 0.458 19 L N -0.376 120.862 121.223 0.026 0.000 1.994 19 L HA -0.173 4.167 4.340 0.000 0.000 0.208 19 L C 2.217 179.105 176.870 0.029 0.000 1.071 19 L CA 1.443 56.299 54.840 0.027 0.000 0.745 19 L CB -0.725 41.351 42.059 0.028 0.000 0.892 19 L HN -0.058 nan 8.230 nan 0.000 0.431 20 V N -0.991 118.944 119.914 0.034 0.000 2.215 20 V HA -0.368 3.752 4.120 0.000 0.000 0.249 20 V C 2.462 178.572 176.094 0.026 0.000 1.054 20 V CA 2.002 64.323 62.300 0.035 0.000 1.012 20 V CB -0.704 31.146 31.823 0.044 0.000 0.639 20 V HN 0.267 nan 8.190 nan 0.000 0.448 21 V N 0.468 120.394 119.914 0.021 0.000 2.277 21 V HA -0.354 3.766 4.120 0.000 0.000 0.255 21 V C 1.976 178.080 176.094 0.016 0.000 1.074 21 V CA 2.425 64.731 62.300 0.010 0.000 1.058 21 V CB -0.934 30.892 31.823 0.005 0.000 0.656 21 V HN 0.619 nan 8.190 nan 0.000 0.449 22 D N -0.595 119.818 120.400 0.023 0.000 2.407 22 D HA -0.054 4.586 4.640 0.000 0.000 0.234 22 D C 1.314 177.629 176.300 0.025 0.000 1.029 22 D CA 0.532 54.547 54.000 0.026 0.000 0.937 22 D CB 0.004 40.820 40.800 0.026 0.000 0.882 22 D HN 0.356 nan 8.370 nan 0.000 0.531 23 L N 0.166 121.403 121.223 0.024 0.000 2.693 23 L HA 0.265 4.605 4.340 0.000 0.000 0.235 23 L C 1.088 177.974 176.870 0.027 0.000 1.127 23 L CA 0.288 55.144 54.840 0.027 0.000 0.914 23 L CB 0.188 42.265 42.059 0.029 0.000 1.193 23 L HN 0.074 nan 8.230 nan 0.000 0.502 24 I N -4.684 115.899 120.570 0.021 0.000 4.541 24 I HA 0.303 4.473 4.170 0.000 0.000 0.337 24 I C 0.667 176.792 176.117 0.013 0.000 1.338 24 I CA -0.556 60.755 61.300 0.018 0.000 1.244 24 I CB -0.014 37.990 38.000 0.007 0.000 1.417 24 I HN -0.105 nan 8.210 nan 0.000 0.501 25 R N 3.026 123.535 120.500 0.015 0.000 2.446 25 R HA 0.326 4.667 4.340 0.000 0.000 0.314 25 R C 0.587 176.907 176.300 0.033 0.000 1.003 25 R CA 1.266 57.373 56.100 0.013 0.000 1.018 25 R CB 0.008 30.323 30.300 0.025 0.000 0.945 25 R HN 0.592 nan 8.270 nan 0.000 0.419 26 G N 4.073 112.892 108.800 0.030 0.000 2.540 26 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 26 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 26 G C -0.815 174.166 174.900 0.135 0.000 0.993 26 G CA 0.094 45.264 45.100 0.117 0.000 1.327 26 G HN 0.602 nan 8.290 nan 0.000 0.485 27 K N 0.200 120.691 120.400 0.152 0.000 2.589 27 K HA 0.403 4.724 4.320 0.000 0.000 0.265 27 K C 0.391 177.073 176.600 0.137 0.000 0.935 27 K CA -0.374 55.985 56.287 0.121 0.000 0.850 27 K CB 1.415 33.958 32.500 0.071 0.000 1.372 27 K HN 1.013 nan 8.250 nan 0.000 0.420 28 S N 2.115 117.887 115.700 0.120 0.000 2.702 28 S HA -0.095 4.375 4.470 0.000 0.000 0.314 28 S C 1.289 175.941 174.600 0.087 0.000 1.244 28 S CA -0.276 57.991 58.200 0.112 0.000 1.058 28 S CB 0.305 63.549 63.200 0.072 0.000 0.783 28 S HN 0.667 nan 8.310 nan 0.000 0.503 29 L N 2.540 123.816 121.223 0.089 0.000 2.137 29 L HA -0.179 4.161 4.340 0.000 0.000 0.213 29 L C 2.292 179.187 176.870 0.042 0.000 1.085 29 L CA 2.481 57.351 54.840 0.049 0.000 0.760 29 L CB -1.112 40.971 42.059 0.041 0.000 0.893 29 L HN 0.986 nan 8.230 nan 0.000 0.434 30 E N -0.263 119.966 120.200 0.049 0.000 2.077 30 E HA -0.321 4.029 4.350 0.000 0.000 0.193 30 E C 2.063 178.690 176.600 0.044 0.000 0.989 30 E CA 1.628 58.053 56.400 0.042 0.000 0.800 30 E CB -0.178 29.547 29.700 0.042 0.000 0.746 30 E HN 0.834 nan 8.360 nan 0.000 0.452 31 E N -0.495 119.734 120.200 0.048 0.000 2.318 31 E HA -0.018 4.332 4.350 0.000 0.000 0.193 31 E C 1.791 178.421 176.600 0.050 0.000 0.998 31 E CA 0.625 57.055 56.400 0.049 0.000 0.859 31 E CB 0.032 29.760 29.700 0.047 0.000 0.812 31 E HN 0.294 nan 8.360 nan 0.000 0.492 32 A N 1.460 124.306 122.820 0.044 0.000 1.898 32 A HA -0.105 4.215 4.320 0.000 0.000 0.216 32 A C 2.161 179.764 177.584 0.031 0.000 1.181 32 A CA 1.136 53.193 52.037 0.034 0.000 0.620 32 A CB -0.341 18.672 19.000 0.022 0.000 0.819 32 A HN 0.164 nan 8.150 nan 0.000 0.442 33 R N 0.092 120.610 120.500 0.029 0.000 2.083 33 R HA -0.155 4.185 4.340 0.000 0.000 0.237 33 R C 2.096 178.418 176.300 0.037 0.000 1.137 33 R CA 1.808 57.921 56.100 0.022 0.000 0.951 33 R CB -0.551 29.762 30.300 0.021 0.000 0.851 33 R HN 0.704 nan 8.270 nan 0.000 0.434 34 N N 0.395 119.136 118.700 0.068 0.000 2.000 34 N HA -0.202 4.538 4.740 0.000 0.000 0.198 34 N C 1.924 177.525 175.510 0.152 0.000 1.057 34 N CA 1.686 54.812 53.050 0.128 0.000 0.858 34 N CB -0.282 38.277 38.487 0.119 0.000 1.057 34 N HN 0.092 nan 8.380 nan 0.000 0.423 35 I N 1.661 122.297 120.570 0.110 0.000 2.053 35 I HA -0.348 3.822 4.170 0.000 0.000 0.236 35 I C 2.300 178.466 176.117 0.081 0.000 1.038 35 I CA 1.427 62.789 61.300 0.104 0.000 1.304 35 I CB -0.837 37.204 38.000 0.067 0.000 1.023 35 I HN 0.189 nan 8.210 nan 0.000 0.395 36 L N 0.245 121.494 121.223 0.042 0.000 2.103 36 L HA -0.275 4.065 4.340 0.000 0.000 0.215 36 L C 2.754 179.609 176.870 -0.024 0.000 1.080 36 L CA 1.676 56.525 54.840 0.015 0.000 0.764 36 L CB -0.731 41.330 42.059 0.005 0.000 0.890 36 L HN 0.328 nan 8.230 nan 0.000 0.435 37 R N -0.879 119.583 120.500 -0.062 0.000 2.235 37 R HA -0.150 4.190 4.340 0.000 0.000 0.213 37 R C 0.942 176.948 176.300 -0.491 0.000 1.059 37 R CA 1.181 57.133 56.100 -0.247 0.000 0.997 37 R CB 0.137 30.280 30.300 -0.262 0.000 0.884 37 R HN 0.318 nan 8.270 nan 0.000 0.462 38 Y N -1.068 119.237 120.300 0.009 0.000 2.707 38 Y HA 0.268 4.818 4.550 0.000 0.000 0.249 38 Y C -0.402 175.503 175.900 0.009 0.000 1.166 38 Y CA -0.381 57.723 58.100 0.006 0.000 1.184 38 Y CB 1.272 39.736 38.460 0.005 0.000 1.240 38 Y HN -0.162 nan 8.280 nan 0.000 0.547 39 T N 1.196 115.800 114.554 0.083 0.000 3.176 39 T HA 0.000 4.350 4.350 0.000 0.000 0.301 39 T C 0.258 174.986 174.700 0.047 0.000 1.115 39 T CA -0.392 61.748 62.100 0.067 0.000 1.027 39 T CB -0.612 68.286 68.868 0.050 0.000 1.063 39 T HN 0.159 nan 8.240 nan 0.000 0.669 40 N N 4.691 123.423 118.700 0.053 0.000 2.429 40 N HA -0.035 4.705 4.740 0.000 0.000 0.298 40 N C -0.678 174.854 175.510 0.036 0.000 1.256 40 N CA 0.391 53.464 53.050 0.039 0.000 1.090 40 N CB -0.132 38.380 38.487 0.043 0.000 1.477 40 N HN 0.319 nan 8.380 nan 0.000 0.491 41 K N 2.096 122.518 120.400 0.037 0.000 2.582 41 K HA 0.038 4.358 4.320 0.000 0.000 0.259 41 K C 0.396 177.033 176.600 0.060 0.000 0.973 41 K CA -0.554 55.762 56.287 0.048 0.000 0.880 41 K CB 0.959 33.489 32.500 0.051 0.000 1.310 41 K HN 0.320 nan 8.250 nan 0.000 0.443 42 R N 1.646 122.190 120.500 0.073 0.000 2.159 42 R HA -0.211 4.129 4.340 0.000 0.000 0.252 42 R C 1.676 178.072 176.300 0.160 0.000 1.144 42 R CA 2.710 58.872 56.100 0.104 0.000 0.961 42 R CB -0.536 29.850 30.300 0.142 0.000 0.877 42 R HN 0.858 nan 8.270 nan 0.000 0.444 43 G N -0.637 108.279 108.800 0.193 0.000 2.516 43 G HA2 -0.272 3.688 3.960 0.000 0.000 0.221 43 G HA3 -0.272 3.688 3.960 0.000 0.000 0.221 43 G C 1.383 176.375 174.900 0.154 0.000 1.107 43 G CA 0.749 45.995 45.100 0.243 0.000 0.747 43 G HN 0.540 nan 8.290 nan 0.000 0.567 44 A N -0.404 122.471 122.820 0.092 0.000 2.121 44 A HA 0.064 4.384 4.320 0.000 0.000 0.218 44 A C 1.995 179.606 177.584 0.044 0.000 1.154 44 A CA 1.425 53.494 52.037 0.053 0.000 0.679 44 A CB -0.377 18.644 19.000 0.035 0.000 0.795 44 A HN 0.526 nan 8.150 nan 0.000 0.458 45 Y N -0.773 119.444 120.300 -0.138 0.000 2.269 45 Y HA 0.027 4.577 4.550 0.000 0.000 0.294 45 Y C 1.567 177.300 175.900 -0.279 0.000 1.120 45 Y CA 0.853 58.786 58.100 -0.279 0.000 1.159 45 Y CB -0.497 37.676 38.460 -0.479 0.000 1.024 45 Y HN 0.233 nan 8.280 nan 0.000 0.532 46 F N -0.693 119.066 119.950 -0.319 0.000 2.293 46 F HA -0.108 4.419 4.527 0.000 0.000 0.300 46 F C 2.352 178.001 175.800 -0.253 0.000 1.086 46 F CA 1.247 59.004 58.000 -0.406 0.000 1.375 46 F CB -0.864 38.014 39.000 -0.203 0.000 1.045 46 F HN -0.091 nan 8.300 nan 0.000 0.516 47 V N -0.361 119.558 119.914 0.007 0.000 2.346 47 V HA -0.174 3.946 4.120 0.000 0.000 0.244 47 V C 2.580 178.642 176.094 -0.054 0.000 1.037 47 V CA 1.340 63.629 62.300 -0.018 0.000 1.029 47 V CB -1.244 30.582 31.823 0.004 0.000 0.663 47 V HN 0.306 nan 8.190 nan 0.000 0.454 48 A N 0.143 122.929 122.820 -0.057 0.000 1.859 48 A HA -0.307 4.013 4.320 0.000 0.000 0.218 48 A C 2.281 179.823 177.584 -0.070 0.000 1.209 48 A CA 2.310 54.320 52.037 -0.046 0.000 0.639 48 A CB -0.678 18.312 19.000 -0.016 0.000 0.835 48 A HN 0.402 nan 8.150 nan 0.000 0.450 49 K N -0.820 119.498 120.400 -0.135 0.000 1.990 49 K HA -0.204 4.116 4.320 0.000 0.000 0.225 49 K C 1.999 178.547 176.600 -0.087 0.000 1.053 49 K CA 1.665 57.871 56.287 -0.136 0.000 0.982 49 K CB -1.376 30.964 32.500 -0.267 0.000 0.734 49 K HN 0.326 nan 8.250 nan 0.000 0.448 50 V N 2.498 122.360 119.914 -0.086 0.000 2.317 50 V HA -0.254 3.866 4.120 0.000 0.000 0.251 50 V C 2.461 178.512 176.094 -0.072 0.000 1.065 50 V CA 1.786 64.042 62.300 -0.073 0.000 1.049 50 V CB -0.459 31.317 31.823 -0.078 0.000 0.651 50 V HN 0.315 nan 8.190 nan 0.000 0.450 51 L N 0.222 121.403 121.223 -0.069 0.000 1.956 51 L HA -0.209 4.131 4.340 0.000 0.000 0.216 51 L C 2.512 179.351 176.870 -0.050 0.000 1.073 51 L CA 2.857 57.660 54.840 -0.062 0.000 0.762 51 L CB -1.665 40.365 42.059 -0.048 0.000 0.889 51 L HN 0.455 nan 8.230 nan 0.000 0.433 52 E N -0.333 119.843 120.200 -0.040 0.000 2.130 52 E HA -0.221 4.129 4.350 0.000 0.000 0.196 52 E C 2.466 179.050 176.600 -0.027 0.000 0.998 52 E CA 1.628 58.012 56.400 -0.027 0.000 0.806 52 E CB -0.262 29.426 29.700 -0.020 0.000 0.738 52 E HN 0.570 nan 8.360 nan 0.000 0.459 53 S N -0.990 114.689 115.700 -0.035 0.000 2.383 53 S HA -0.065 4.405 4.470 0.000 0.000 0.227 53 S C 2.023 176.601 174.600 -0.037 0.000 1.026 53 S CA 1.147 59.329 58.200 -0.030 0.000 0.981 53 S CB -0.300 62.879 63.200 -0.034 0.000 0.818 53 S HN 0.369 nan 8.310 nan 0.000 0.472 54 A N 1.347 124.134 122.820 -0.055 0.000 1.972 54 A HA 0.240 4.560 4.320 0.000 0.000 0.219 54 A C 2.445 179.993 177.584 -0.061 0.000 1.169 54 A CA 1.724 53.718 52.037 -0.072 0.000 0.635 54 A CB -1.321 17.622 19.000 -0.095 0.000 0.810 54 A HN 0.764 nan 8.150 nan 0.000 0.446 55 A N 0.161 122.956 122.820 -0.042 0.000 1.865 55 A HA 0.090 4.410 4.320 0.000 0.000 0.217 55 A C 2.538 180.115 177.584 -0.013 0.000 1.191 55 A CA 2.411 54.434 52.037 -0.025 0.000 0.623 55 A CB -1.217 17.774 19.000 -0.014 0.000 0.826 55 A HN 1.062 nan 8.150 nan 0.000 0.444 56 A N 0.267 123.082 122.820 -0.008 0.000 1.834 56 A HA -0.277 4.043 4.320 0.000 0.000 0.216 56 A C 1.873 179.468 177.584 0.019 0.000 1.203 56 A CA 1.904 53.945 52.037 0.006 0.000 0.621 56 A CB -1.249 17.754 19.000 0.005 0.000 0.841 56 A HN 0.719 nan 8.150 nan 0.000 0.446 57 N N -0.002 118.707 118.700 0.016 0.000 2.133 57 N HA -0.215 4.525 4.740 0.000 0.000 0.193 57 N C 1.819 177.374 175.510 0.074 0.000 1.012 57 N CA 1.117 54.197 53.050 0.051 0.000 0.871 57 N CB -0.244 38.253 38.487 0.017 0.000 1.011 57 N HN 0.565 nan 8.380 nan 0.000 0.435 58 A N 0.435 123.244 122.820 -0.020 0.000 1.929 58 A HA -0.006 4.314 4.320 0.000 0.000 0.216 58 A C 2.369 179.981 177.584 0.047 0.000 1.176 58 A CA 0.830 52.837 52.037 -0.050 0.000 0.628 58 A CB -0.321 18.630 19.000 -0.082 0.000 0.816 58 A HN 0.098 nan 8.150 nan 0.000 0.444 59 V N 0.954 120.894 119.914 0.043 0.000 2.407 59 V HA -0.215 3.905 4.120 0.000 0.000 0.245 59 V C 2.073 178.202 176.094 0.058 0.000 1.041 59 V CA 2.081 64.408 62.300 0.046 0.000 1.040 59 V CB -0.887 30.952 31.823 0.028 0.000 0.671 59 V HN 0.654 nan 8.190 nan 0.000 0.455 60 N N 0.508 119.247 118.700 0.065 0.000 2.244 60 N HA -0.073 4.667 4.740 0.000 0.000 0.189 60 N C 1.489 177.035 175.510 0.060 0.000 1.047 60 N CA 1.262 54.343 53.050 0.051 0.000 0.870 60 N CB -0.304 38.206 38.487 0.038 0.000 1.041 60 N HN 0.488 nan 8.380 nan 0.000 0.448 61 N N 0.270 119.030 118.700 0.099 0.000 2.348 61 N HA -0.132 4.608 4.740 0.000 0.000 0.185 61 N C 0.005 175.446 175.510 -0.115 0.000 1.019 61 N CA 0.903 53.974 53.050 0.035 0.000 0.880 61 N CB 0.012 38.568 38.487 0.116 0.000 0.965 61 N HN 0.412 nan 8.380 nan 0.000 0.437 62 H N -0.168 118.903 119.070 0.002 0.000 2.904 62 H HA 0.070 4.626 4.556 0.000 0.000 0.242 62 H C -1.079 174.253 175.328 0.006 0.000 1.193 62 H CA -0.959 55.092 56.048 0.004 0.000 0.946 62 H CB -0.296 29.470 29.762 0.005 0.000 2.135 62 H HN 0.130 nan 8.280 nan 0.000 0.652 63 D N 1.173 121.636 120.400 0.106 0.000 6.738 63 D HA -0.259 4.381 4.640 0.000 0.000 0.176 63 D C 0.354 176.692 176.300 0.063 0.000 1.109 63 D CA 0.658 54.696 54.000 0.064 0.000 0.936 63 D CB -0.088 40.733 40.800 0.035 0.000 1.412 63 D HN 0.527 nan 8.370 nan 0.000 0.801 64 M N 1.212 120.845 119.600 0.054 0.000 2.289 64 M HA 0.151 4.631 4.480 0.000 0.000 0.335 64 M C 0.483 176.800 176.300 0.028 0.000 0.961 64 M CA -0.508 54.817 55.300 0.042 0.000 1.018 64 M CB 0.845 33.469 32.600 0.040 0.000 1.678 64 M HN 0.417 nan 8.290 nan 0.000 0.589 65 L N 2.108 123.345 121.223 0.023 0.000 2.975 65 L HA -0.248 4.093 4.340 0.000 0.000 0.628 65 L C 1.032 177.914 176.870 0.021 0.000 1.006 65 L CA 0.029 54.879 54.840 0.016 0.000 1.321 65 L CB 0.019 42.082 42.059 0.007 0.000 1.705 65 L HN 0.535 nan 8.230 nan 0.000 0.822 66 E N 2.483 122.695 120.200 0.020 0.000 2.065 66 E HA -0.263 4.087 4.350 0.000 0.000 0.201 66 E C 0.852 177.470 176.600 0.030 0.000 1.016 66 E CA 2.118 58.532 56.400 0.024 0.000 0.818 66 E CB 0.066 29.778 29.700 0.020 0.000 0.749 66 E HN 0.804 nan 8.360 nan 0.000 0.453 67 D N -0.020 120.395 120.400 0.024 0.000 2.420 67 D HA -0.134 4.506 4.640 0.000 0.000 0.233 67 D C 0.789 177.108 176.300 0.030 0.000 1.017 67 D CA 0.518 54.534 54.000 0.026 0.000 0.951 67 D CB 0.013 40.823 40.800 0.018 0.000 0.877 67 D HN 0.133 nan 8.370 nan 0.000 0.528 68 R N -0.017 120.504 120.500 0.036 0.000 2.600 68 R HA 0.294 4.634 4.340 0.000 0.000 0.392 68 R C 0.375 176.730 176.300 0.093 0.000 1.032 68 R CA -0.250 55.873 56.100 0.038 0.000 1.139 68 R CB 0.722 31.024 30.300 0.004 0.000 1.400 68 R HN 0.165 nan 8.270 nan 0.000 0.566 69 L N 1.015 122.304 121.223 0.111 0.000 2.399 69 L HA 0.501 4.841 4.340 0.000 0.000 0.265 69 L C -0.186 176.847 176.870 0.271 0.000 1.089 69 L CA -1.028 53.914 54.840 0.171 0.000 0.802 69 L CB 0.890 42.998 42.059 0.081 0.000 1.180 69 L HN 0.123 nan 8.230 nan 0.000 0.454 70 Y N -1.455 118.848 120.300 0.006 0.000 2.641 70 Y HA 0.464 5.014 4.550 0.000 0.000 0.333 70 Y C -1.167 174.734 175.900 0.001 0.000 1.174 70 Y CA -1.511 56.594 58.100 0.009 0.000 1.057 70 Y CB 1.004 39.475 38.460 0.019 0.000 1.322 70 Y HN 0.065 nan 8.280 nan 0.000 0.457 71 V N 3.728 123.494 119.914 -0.247 0.000 2.302 71 V HA 0.074 4.194 4.120 0.000 0.000 0.244 71 V C 1.273 177.039 176.094 -0.547 0.000 1.160 71 V CA 0.153 62.252 62.300 -0.334 0.000 1.127 71 V CB 0.152 31.895 31.823 -0.133 0.000 1.253 71 V HN 0.927 nan 8.190 nan 0.000 0.496 72 K N 3.350 123.252 120.400 -0.830 0.000 2.063 72 K HA 0.008 4.328 4.320 0.000 0.000 0.208 72 K C 0.765 177.244 176.600 -0.201 0.000 1.048 72 K CA 1.550 57.471 56.287 -0.609 0.000 0.928 72 K CB 0.138 32.380 32.500 -0.429 0.000 0.713 72 K HN 0.790 nan 8.250 nan 0.000 0.442 73 A N -0.942 121.787 122.820 -0.151 0.000 2.609 73 A HA 0.772 5.092 4.320 0.000 0.000 0.291 73 A C -1.724 175.820 177.584 -0.067 0.000 1.096 73 A CA -0.408 51.617 52.037 -0.021 0.000 0.684 73 A CB 1.927 20.978 19.000 0.086 0.000 1.282 73 A HN 0.242 nan 8.150 nan 0.000 0.412 74 A N 0.087 122.900 122.820 -0.012 0.000 2.562 74 A HA 0.672 4.992 4.320 0.000 0.000 0.305 74 A C -1.403 176.150 177.584 -0.052 0.000 1.059 74 A CA -0.102 51.824 52.037 -0.186 0.000 0.835 74 A CB 0.086 19.012 19.000 -0.124 0.000 1.299 74 A HN 2.332 nan 8.150 nan 0.000 0.392 75 Y N -0.870 119.413 120.300 -0.028 0.000 2.565 75 Y HA 0.698 5.248 4.550 0.000 0.000 0.330 75 Y C -1.007 174.880 175.900 -0.022 0.000 1.150 75 Y CA -1.288 56.798 58.100 -0.023 0.000 1.055 75 Y CB 1.105 39.551 38.460 -0.024 0.000 1.337 75 Y HN 1.293 nan 8.280 nan 0.000 0.457 76 V N 3.059 123.046 119.914 0.123 0.000 2.459 76 V HA 0.564 4.684 4.120 0.000 0.000 0.295 76 V C -1.052 175.094 176.094 0.087 0.000 1.029 76 V CA -0.193 62.144 62.300 0.062 0.000 0.874 76 V CB 1.482 33.306 31.823 0.002 0.000 0.985 76 V HN 0.915 nan 8.190 nan 0.000 0.438 77 D N 4.132 124.570 120.400 0.063 0.000 2.228 77 D HA 0.312 4.952 4.640 0.000 0.000 0.247 77 D C -0.657 175.539 176.300 -0.174 0.000 0.995 77 D CA -0.243 53.746 54.000 -0.019 0.000 0.903 77 D CB 2.231 43.040 40.800 0.015 0.000 1.205 77 D HN 0.765 nan 8.370 nan 0.000 0.459 78 E N 0.340 120.428 120.200 -0.186 0.000 2.229 78 E HA 0.423 4.773 4.350 0.000 0.000 0.283 78 E C 0.080 176.444 176.600 -0.393 0.000 1.030 78 E CA -0.538 55.722 56.400 -0.232 0.000 0.836 78 E CB 0.888 30.509 29.700 -0.132 0.000 1.068 78 E HN 0.500 nan 8.360 nan 0.000 0.401 79 G N 4.054 112.533 108.800 -0.535 0.000 2.525 79 G HA2 0.282 4.242 3.960 0.000 0.000 0.287 79 G HA3 0.282 4.242 3.960 0.000 0.000 0.287 79 G C -2.280 172.516 174.900 -0.174 0.000 1.350 79 G CA -1.079 43.666 45.100 -0.591 0.000 1.039 79 G HN 0.532 nan 8.290 nan 0.000 0.513 80 P HA 0.292 nan 4.420 nan 0.000 0.269 80 P C -0.036 177.288 177.300 0.039 0.000 1.252 80 P CA 0.046 63.172 63.100 0.043 0.000 0.780 80 P CB 0.668 32.441 31.700 0.122 0.000 0.829 81 A N 5.348 128.172 122.820 0.006 0.000 2.406 81 A HA 0.323 4.643 4.320 0.000 0.000 0.243 81 A C 0.399 177.992 177.584 0.015 0.000 1.082 81 A CA -0.436 51.604 52.037 0.005 0.000 0.786 81 A CB -0.032 18.963 19.000 -0.008 0.000 1.029 81 A HN 0.594 nan 8.150 nan 0.000 0.495 82 L N 1.946 123.176 121.223 0.013 0.000 2.264 82 L HA 0.288 4.628 4.340 0.000 0.000 0.287 82 L C 0.076 176.950 176.870 0.007 0.000 1.039 82 L CA -0.273 54.574 54.840 0.012 0.000 0.829 82 L CB 0.762 42.829 42.059 0.012 0.000 1.211 82 L HN 0.669 nan 8.230 nan 0.000 0.427 83 K N 4.298 124.702 120.400 0.006 0.000 2.349 83 K HA 0.357 4.677 4.320 0.000 0.000 0.288 83 K C -0.433 176.170 176.600 0.004 0.000 1.058 83 K CA -0.453 55.836 56.287 0.004 0.000 0.953 83 K CB 0.726 33.228 32.500 0.003 0.000 0.997 83 K HN 0.375 nan 8.250 nan 0.000 0.477 84 R N 1.837 122.340 120.500 0.004 0.000 2.670 84 R HA 0.371 4.711 4.340 0.000 0.000 0.289 84 R C -0.858 175.444 176.300 0.003 0.000 0.965 84 R CA -1.005 55.097 56.100 0.004 0.000 0.899 84 R CB 1.762 32.065 30.300 0.005 0.000 1.173 84 R HN 0.273 nan 8.270 nan 0.000 0.456 85 V N 3.884 123.800 119.914 0.003 0.000 2.461 85 V HA 0.197 4.317 4.120 0.000 0.000 0.275 85 V C -0.274 175.822 176.094 0.003 0.000 1.047 85 V CA -0.593 61.709 62.300 0.003 0.000 0.955 85 V CB 1.270 33.094 31.823 0.003 0.000 0.988 85 V HN 0.416 nan 8.190 nan 0.000 0.471 86 L N 9.719 130.944 121.223 0.003 0.000 2.319 86 L HA 0.685 5.025 4.340 0.000 0.000 0.281 86 L C -2.433 174.439 176.870 0.003 0.000 1.005 86 L CA -2.237 52.606 54.840 0.004 0.000 0.828 86 L CB 1.788 43.849 42.059 0.004 0.000 1.227 86 L HN 0.373 nan 8.230 nan 0.000 0.415 87 P HA 0.288 nan 4.420 nan 0.000 0.276 87 P C -0.969 176.333 177.300 0.003 0.000 1.230 87 P CA -0.273 62.828 63.100 0.003 0.000 0.776 87 P CB 1.253 32.955 31.700 0.003 0.000 0.888 88 R N 1.599 122.100 120.500 0.002 0.000 2.943 88 R HA 0.704 5.044 4.340 0.000 0.000 0.246 88 R C 0.008 176.310 176.300 0.002 0.000 1.201 88 R CA -1.260 54.841 56.100 0.002 0.000 1.056 88 R CB 0.430 30.731 30.300 0.002 0.000 1.243 88 R HN 0.520 nan 8.270 nan 0.000 0.498 89 A N 1.141 123.963 122.820 0.002 0.000 2.445 89 A HA 0.277 4.597 4.320 0.000 0.000 0.242 89 A C 0.095 177.680 177.584 0.002 0.000 1.075 89 A CA -0.020 52.019 52.037 0.002 0.000 0.777 89 A CB 0.102 19.103 19.000 0.002 0.000 1.013 89 A HN 0.636 nan 8.150 nan 0.000 0.493 90 R N 0.433 120.934 120.500 0.001 0.000 3.322 90 R HA -0.179 4.161 4.340 0.000 0.000 0.266 90 R C 0.932 177.233 176.300 0.001 0.000 1.072 90 R CA 1.014 57.114 56.100 0.001 0.000 0.715 90 R CB -2.405 27.896 30.300 0.001 0.000 1.199 90 R HN 2.489 nan 8.270 nan 0.000 0.421 91 G N 0.269 109.069 108.800 0.001 0.000 2.269 91 G HA2 -0.423 3.537 3.960 0.000 0.000 0.277 91 G HA3 -0.423 3.537 3.960 0.000 0.000 0.277 91 G C 1.068 175.969 174.900 0.001 0.000 1.008 91 G CA 1.212 46.313 45.100 0.001 0.000 0.774 91 G HN 0.565 nan 8.290 nan 0.000 0.511 92 R N 0.612 121.113 120.500 0.001 0.000 2.065 92 R HA 0.350 4.691 4.340 0.000 0.000 0.224 92 R C 1.498 177.799 176.300 0.001 0.000 1.161 92 R CA 1.570 57.670 56.100 0.001 0.000 0.923 92 R CB -0.474 29.826 30.300 0.001 0.000 0.822 92 R HN 1.797 nan 8.270 nan 0.000 0.437 93 A N 1.779 124.600 122.820 0.002 0.000 2.348 93 A HA -0.118 4.202 4.320 0.000 0.000 0.653 93 A C -1.118 176.467 177.584 0.002 0.000 0.215 93 A CA 0.663 52.701 52.037 0.002 0.000 0.165 93 A CB -0.914 18.087 19.000 0.002 0.000 3.786 93 A HN 0.623 nan 8.150 nan 0.000 0.522 94 D N 0.234 120.635 120.400 0.002 0.000 2.650 94 D HA 0.758 5.398 4.640 0.000 0.000 0.255 94 D C 0.324 176.625 176.300 0.002 0.000 1.135 94 D CA 0.453 54.454 54.000 0.002 0.000 1.099 94 D CB 0.822 41.623 40.800 0.002 0.000 1.273 94 D HN 1.380 nan 8.370 nan 0.000 0.628 95 I N -1.276 119.295 120.570 0.001 0.000 2.448 95 I HA 0.419 4.589 4.170 0.000 0.000 0.281 95 I C -0.890 175.228 176.117 0.001 0.000 1.027 95 I CA -0.700 60.601 61.300 0.002 0.000 1.111 95 I CB 0.846 38.847 38.000 0.001 0.000 1.236 95 I HN 0.037 nan 8.210 nan 0.000 0.452 96 I N 6.277 126.849 120.570 0.002 0.000 2.836 96 I HA 0.219 4.389 4.170 0.000 0.000 0.285 96 I C 0.408 176.525 176.117 0.002 0.000 1.174 96 I CA 0.263 61.565 61.300 0.002 0.000 1.405 96 I CB 0.456 38.458 38.000 0.004 0.000 1.385 96 I HN 0.513 nan 8.210 nan 0.000 0.594 97 K N 6.489 126.890 120.400 0.000 0.000 2.499 97 K HA 0.215 4.535 4.320 0.000 0.000 0.215 97 K C -0.735 175.863 176.600 -0.002 0.000 1.041 97 K CA -0.749 55.537 56.287 -0.002 0.000 1.031 97 K CB 0.577 33.074 32.500 -0.005 0.000 1.479 97 K HN 0.319 nan 8.250 nan 0.000 0.518 98 K N 2.669 123.069 120.400 0.001 0.000 2.361 98 K HA 0.067 4.387 4.320 0.000 0.000 0.283 98 K C 0.387 176.984 176.600 -0.005 0.000 1.078 98 K CA 0.200 56.487 56.287 0.000 0.000 1.041 98 K CB 0.436 32.938 32.500 0.005 0.000 0.932 98 K HN 0.284 nan 8.250 nan 0.000 0.462 99 R N 0.826 121.318 120.500 -0.013 0.000 2.457 99 R HA 0.207 4.547 4.340 0.000 0.000 0.284 99 R C 0.319 176.599 176.300 -0.034 0.000 1.024 99 R CA -0.154 55.931 56.100 -0.024 0.000 1.025 99 R CB 1.258 31.540 30.300 -0.030 0.000 1.063 99 R HN 0.440 nan 8.270 nan 0.000 0.493 100 T N 0.324 114.854 114.554 -0.040 0.000 2.912 100 T HA 0.515 4.865 4.350 0.000 0.000 0.288 100 T C -0.667 173.975 174.700 -0.097 0.000 1.030 100 T CA -0.444 61.631 62.100 -0.042 0.000 1.020 100 T CB 1.192 70.080 68.868 0.034 0.000 1.056 100 T HN 0.528 nan 8.240 nan 0.000 0.480 101 S N 1.648 117.296 115.700 -0.086 0.000 2.638 101 S HA 0.536 5.006 4.470 0.000 0.000 0.302 101 S C -1.277 173.353 174.600 0.050 0.000 1.096 101 S CA -0.790 57.350 58.200 -0.100 0.000 0.953 101 S CB 1.092 64.235 63.200 -0.094 0.000 1.107 101 S HN 0.810 nan 8.310 nan 0.000 0.503 102 H N 0.716 119.694 119.070 -0.153 0.000 2.953 102 H HA 0.373 4.929 4.556 0.000 0.000 0.290 102 H C -0.952 174.296 175.328 -0.133 0.000 1.113 102 H CA -0.513 55.431 56.048 -0.175 0.000 1.454 102 H CB 0.553 30.203 29.762 -0.186 0.000 1.525 102 H HN 0.368 nan 8.280 nan 0.000 0.505 103 I N 3.523 124.074 120.570 -0.031 0.000 2.269 103 I HA 0.102 4.272 4.170 0.000 0.000 0.293 103 I C 0.369 176.387 176.117 -0.166 0.000 1.106 103 I CA -0.081 61.163 61.300 -0.092 0.000 1.248 103 I CB 0.515 38.472 38.000 -0.072 0.000 1.444 103 I HN 0.421 nan 8.210 nan 0.000 0.497 104 T N 5.610 119.986 114.554 -0.296 0.000 2.909 104 T HA 0.591 4.941 4.350 0.000 0.000 0.289 104 T C -0.022 174.413 174.700 -0.441 0.000 1.005 104 T CA -0.349 61.505 62.100 -0.410 0.000 1.084 104 T CB 1.918 70.364 68.868 -0.702 0.000 0.975 104 T HN 0.274 nan 8.240 nan 0.000 0.509 105 V N 3.880 123.608 119.914 -0.311 0.000 2.891 105 V HA 0.576 4.697 4.120 0.000 0.000 0.304 105 V C -0.858 175.119 176.094 -0.195 0.000 1.171 105 V CA -1.006 61.148 62.300 -0.244 0.000 0.943 105 V CB 1.867 33.590 31.823 -0.168 0.000 1.037 105 V HN 0.904 nan 8.190 nan 0.000 0.427 106 I N 2.632 123.094 120.570 -0.181 0.000 2.586 106 I HA 0.635 4.805 4.170 0.000 0.000 0.288 106 I C -1.525 174.472 176.117 -0.199 0.000 1.147 106 I CA -0.691 60.513 61.300 -0.160 0.000 1.047 106 I CB 1.842 39.770 38.000 -0.118 0.000 1.244 106 I HN 0.273 nan 8.210 nan 0.000 0.429 107 L N 4.869 125.976 121.223 -0.193 0.000 2.472 107 L HA 0.942 5.282 4.340 0.000 0.000 0.256 107 L C 0.840 177.594 176.870 -0.195 0.000 1.111 107 L CA -0.183 54.513 54.840 -0.240 0.000 0.800 107 L CB 0.783 42.763 42.059 -0.132 0.000 1.286 107 L HN 0.971 nan 8.230 nan 0.000 0.479 108 G N -0.795 107.926 108.800 -0.131 0.000 2.815 108 G HA2 0.523 4.483 3.960 0.000 0.000 0.305 108 G HA3 0.523 4.483 3.960 0.000 0.000 0.305 108 G C -1.116 174.011 174.900 0.378 0.000 1.277 108 G CA -0.316 44.876 45.100 0.152 0.000 0.795 108 G HN 0.375 nan 8.290 nan 0.000 0.528 109 E N -0.345 120.055 120.200 0.333 0.000 2.232 109 E HA 0.353 4.703 4.350 0.000 0.000 0.265 109 E C 0.521 177.132 176.600 0.019 0.000 1.001 109 E CA -0.886 55.611 56.400 0.163 0.000 0.870 109 E CB 2.324 32.068 29.700 0.073 0.000 1.175 109 E HN 0.367 nan 8.360 nan 0.000 0.407 110 K N 0.464 120.852 120.400 -0.021 0.000 2.001 110 K HA -0.142 4.178 4.320 0.000 0.000 0.208 110 K C 1.216 177.955 176.600 0.232 0.000 1.048 110 K CA 2.120 58.418 56.287 0.019 0.000 0.932 110 K CB 0.156 32.720 32.500 0.106 0.000 0.715 110 K HN 0.718 nan 8.250 nan 0.000 0.437 111 H N -6.904 112.116 119.070 -0.082 0.000 2.247 111 H HA 0.077 4.633 4.556 0.000 0.000 0.113 111 H C 0.667 175.978 175.328 -0.028 0.000 1.309 111 H CA 0.428 56.442 56.048 -0.057 0.000 0.547 111 H CB -0.359 29.364 29.762 -0.065 0.000 0.539 111 H HN 0.213 nan 8.280 nan 0.000 0.200 112 G N 0.851 109.253 108.800 -0.662 0.000 3.584 112 G HA2 0.435 4.395 3.960 0.000 0.000 0.223 112 G HA3 0.435 4.395 3.960 0.000 0.000 0.223 112 G C -0.059 174.718 174.900 -0.204 0.000 0.932 112 G CA 0.795 45.688 45.100 -0.345 0.000 1.111 112 G HN 0.764 nan 8.290 nan 0.000 0.689 113 K N 0.000 120.268 120.400 -0.220 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.346 56.287 0.098 0.000 0.838 113 K CB 0.000 32.680 32.500 0.299 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543