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 2vqc_1_A DATA FIRST_RESID 4 DATA SEQUENCE TLNSYKXAEI XYKILEKKGE LTLEDILAQF EISVPSAYNI QRALKAIcER DATA SEQUENCE HPDEcEVQYK NRKTTFKWIK 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 4 T HA 0.000 nan 4.350 nan 0.000 0.000 4 T C 0.000 174.685 174.700 -0.025 0.000 0.000 4 T CA 0.000 62.091 62.100 -0.016 0.000 0.000 4 T CB 0.000 68.862 68.868 -0.010 0.000 0.000 5 L N 2.674 123.875 121.223 -0.037 0.000 2.365 5 L HA 0.579 4.920 4.340 0.001 0.000 0.273 5 L C 0.282 177.126 176.870 -0.044 0.000 1.000 5 L CA -1.116 53.690 54.840 -0.057 0.000 0.819 5 L CB 1.713 43.710 42.059 -0.104 0.000 1.284 5 L HN 0.562 nan 8.230 nan 0.000 0.418 6 N N 1.195 119.875 118.700 -0.033 0.000 2.406 6 N HA 0.014 4.755 4.740 0.001 0.000 0.265 6 N C 0.690 176.199 175.510 -0.001 0.000 1.203 6 N CA 0.212 53.262 53.050 0.001 0.000 0.945 6 N CB 1.261 39.763 38.487 0.025 0.000 1.165 6 N HN 0.566 nan 8.380 nan 0.000 0.485 7 S N 3.303 119.015 115.700 0.019 0.000 2.383 7 S HA -0.187 4.284 4.470 0.001 0.000 0.229 7 S C 1.389 176.017 174.600 0.046 0.000 1.030 7 S CA 0.876 59.086 58.200 0.017 0.000 1.002 7 S CB -0.330 62.900 63.200 0.049 0.000 0.829 7 S HN 0.748 nan 8.310 nan 0.000 0.467 8 Y N 2.129 122.417 120.300 -0.020 0.000 2.163 8 Y HA 0.022 4.572 4.550 0.001 0.000 0.288 8 Y C 1.123 177.018 175.900 -0.009 0.000 1.136 8 Y CA 1.067 59.160 58.100 -0.011 0.000 1.147 8 Y CB -0.130 38.324 38.460 -0.011 0.000 0.987 8 Y HN 0.084 nan 8.280 nan 0.000 0.509 12 E N 0.535 120.618 120.200 -0.195 0.000 2.110 12 E HA -0.053 4.297 4.350 0.001 0.000 0.193 12 E C 0.564 177.178 176.600 0.023 0.000 0.988 12 E CA 0.954 57.288 56.400 -0.111 0.000 0.804 12 E CB -0.172 29.453 29.700 -0.125 0.000 0.745 12 E HN 0.730 nan 8.360 nan 0.000 0.458 16 K N 0.924 121.268 120.400 -0.094 0.000 2.296 16 K HA 0.088 4.409 4.320 0.001 0.000 0.200 16 K C 1.396 177.820 176.600 -0.293 0.000 1.048 16 K CA 1.824 57.969 56.287 -0.237 0.000 0.966 16 K CB -0.092 32.341 32.500 -0.112 0.000 0.754 16 K HN 0.440 nan 8.250 nan 0.000 0.466 17 I N 1.552 121.991 120.570 -0.218 0.000 2.394 17 I HA -0.212 3.959 4.170 0.001 0.000 0.251 17 I C 2.416 178.375 176.117 -0.262 0.000 1.136 17 I CA 0.769 61.938 61.300 -0.218 0.000 1.425 17 I CB -0.195 37.697 38.000 -0.180 0.000 1.079 17 I HN 0.225 nan 8.210 nan 0.000 0.425 18 L N 0.867 121.918 121.223 -0.286 0.000 2.046 18 L HA -0.253 4.087 4.340 0.001 0.000 0.208 18 L C 2.543 179.121 176.870 -0.488 0.000 1.077 18 L CA 1.817 56.501 54.840 -0.260 0.000 0.747 18 L CB -0.296 41.660 42.059 -0.171 0.000 0.896 18 L HN 0.336 nan 8.230 nan 0.000 0.432 19 E N -0.015 119.610 120.200 -0.958 0.000 2.110 19 E HA -0.259 4.091 4.350 0.001 0.000 0.193 19 E C 2.096 178.157 176.600 -0.898 0.000 0.988 19 E CA 1.302 56.695 56.400 -1.678 0.000 0.804 19 E CB 0.136 28.812 29.700 -1.708 0.000 0.745 19 E HN 0.462 nan 8.360 nan 0.000 0.458 20 K N 0.206 120.285 120.400 -0.535 0.000 2.031 20 K HA -0.101 4.220 4.320 0.001 0.000 0.205 20 K C 2.259 178.716 176.600 -0.238 0.000 1.049 20 K CA 1.152 57.244 56.287 -0.324 0.000 0.939 20 K CB -0.029 32.328 32.500 -0.239 0.000 0.717 20 K HN -0.051 nan 8.250 nan 0.000 0.438 21 K N -0.704 119.566 120.400 -0.216 0.000 2.262 21 K HA -0.060 4.260 4.320 0.001 0.000 0.200 21 K C 1.119 177.671 176.600 -0.080 0.000 1.049 21 K CA 1.023 57.233 56.287 -0.127 0.000 0.979 21 K CB 0.418 32.853 32.500 -0.107 0.000 0.773 21 K HN 0.323 nan 8.250 nan 0.000 0.474 22 G N 0.655 109.404 108.800 -0.084 0.000 2.299 22 G HA2 -0.289 3.672 3.960 0.001 0.000 0.237 22 G HA3 -0.289 3.672 3.960 0.001 0.000 0.237 22 G C 0.038 175.002 174.900 0.107 0.000 1.027 22 G CA 0.444 45.569 45.100 0.042 0.000 0.619 22 G HN 0.423 nan 8.290 nan 0.000 0.513 23 E N -0.684 119.555 120.200 0.065 0.000 2.363 23 E HA 0.707 5.058 4.350 0.001 0.000 0.281 23 E C -1.203 175.450 176.600 0.088 0.000 0.953 23 E CA -0.734 55.724 56.400 0.098 0.000 0.778 23 E CB 1.621 31.363 29.700 0.070 0.000 1.220 23 E HN 0.265 nan 8.360 nan 0.000 0.431 24 L N 2.257 123.578 121.223 0.164 0.000 2.445 24 L HA 0.638 4.979 4.340 0.001 0.000 0.262 24 L C -0.413 176.608 176.870 0.251 0.000 0.974 24 L CA -0.685 54.256 54.840 0.168 0.000 0.822 24 L CB 2.367 44.513 42.059 0.145 0.000 1.339 24 L HN 0.751 nan 8.230 nan 0.000 0.409 25 T N -1.738 112.911 114.554 0.159 0.000 2.888 25 T HA 0.367 4.718 4.350 0.001 0.000 0.288 25 T C 0.519 175.284 174.700 0.109 0.000 1.063 25 T CA -0.734 61.453 62.100 0.145 0.000 1.010 25 T CB 1.559 70.463 68.868 0.059 0.000 1.214 25 T HN 0.392 nan 8.240 nan 0.000 0.533 26 L N 0.854 122.118 121.223 0.067 0.000 2.079 26 L HA -0.010 4.331 4.340 0.001 0.000 0.210 26 L C 2.421 179.268 176.870 -0.039 0.000 1.081 26 L CA 2.018 56.846 54.840 -0.020 0.000 0.752 26 L CB -0.988 40.972 42.059 -0.165 0.000 0.896 26 L HN 0.839 nan 8.230 nan 0.000 0.433 27 E N -0.296 119.888 120.200 -0.027 0.000 2.160 27 E HA -0.220 4.130 4.350 0.001 0.000 0.195 27 E C 1.876 178.456 176.600 -0.033 0.000 0.991 27 E CA 1.466 57.849 56.400 -0.029 0.000 0.810 27 E CB -0.288 29.400 29.700 -0.019 0.000 0.742 27 E HN 0.562 nan 8.360 nan 0.000 0.466 28 D N 0.011 120.394 120.400 -0.028 0.000 2.144 28 D HA -0.098 4.543 4.640 0.001 0.000 0.200 28 D C 1.957 178.196 176.300 -0.101 0.000 0.978 28 D CA 0.808 54.772 54.000 -0.059 0.000 0.833 28 D CB -0.028 40.745 40.800 -0.045 0.000 0.961 28 D HN 0.253 nan 8.370 nan 0.000 0.470 29 I N 0.655 121.190 120.570 -0.059 0.000 2.252 29 I HA -0.207 3.964 4.170 0.001 0.000 0.245 29 I C 2.451 178.573 176.117 0.007 0.000 1.102 29 I CA 0.562 61.842 61.300 -0.034 0.000 1.385 29 I CB -0.143 37.895 38.000 0.064 0.000 1.064 29 I HN -0.066 nan 8.210 nan 0.000 0.414 30 L N 0.615 121.838 121.223 0.000 0.000 2.046 30 L HA -0.204 4.136 4.340 0.001 0.000 0.208 30 L C 2.798 179.665 176.870 -0.004 0.000 1.077 30 L CA 1.465 56.313 54.840 0.015 0.000 0.747 30 L CB -0.629 41.423 42.059 -0.011 0.000 0.896 30 L HN 0.245 nan 8.230 nan 0.000 0.432 31 A N -0.769 122.022 122.820 -0.048 0.000 1.897 31 A HA -0.224 4.097 4.320 0.001 0.000 0.215 31 A C 2.188 179.709 177.584 -0.105 0.000 1.181 31 A CA 1.435 53.435 52.037 -0.061 0.000 0.620 31 A CB -0.443 18.518 19.000 -0.065 0.000 0.821 31 A HN 0.373 nan 8.150 nan 0.000 0.443 32 Q N -0.883 118.791 119.800 -0.211 0.000 2.050 32 Q HA -0.126 4.214 4.340 0.001 0.000 0.202 32 Q C 1.295 177.101 176.000 -0.323 0.000 0.980 32 Q CA 2.165 57.739 55.803 -0.381 0.000 0.840 32 Q CB -0.418 27.894 28.738 -0.709 0.000 0.898 32 Q HN 0.569 nan 8.270 nan 0.000 0.424 33 F N 0.342 120.278 119.950 -0.024 0.000 2.656 33 F HA 0.290 4.819 4.527 0.002 0.000 0.291 33 F C 0.069 175.861 175.800 -0.014 0.000 1.122 33 F CA 0.397 58.386 58.000 -0.019 0.000 1.427 33 F CB 0.117 39.106 39.000 -0.019 0.000 1.125 33 F HN 0.065 nan 8.300 nan 0.000 0.583 34 E N 1.259 121.542 120.200 0.138 0.000 2.246 34 E HA -0.218 4.133 4.350 0.001 0.000 0.211 34 E C -0.334 176.316 176.600 0.082 0.000 1.278 34 E CA 0.462 56.910 56.400 0.080 0.000 0.694 34 E CB -2.053 27.680 29.700 0.055 0.000 1.166 34 E HN 0.543 nan 8.360 nan 0.000 0.370 35 I N -3.320 117.305 120.570 0.092 0.000 3.264 35 I HA 0.599 4.770 4.170 0.001 0.000 0.309 35 I C 0.786 176.933 176.117 0.050 0.000 1.099 35 I CA -1.053 60.288 61.300 0.067 0.000 0.989 35 I CB 1.635 39.678 38.000 0.072 0.000 1.250 35 I HN 0.032 nan 8.210 nan 0.000 0.478 36 S N 0.833 116.558 115.700 0.042 0.000 2.624 36 S HA 0.271 4.741 4.470 0.001 0.000 0.263 36 S C 0.905 175.532 174.600 0.045 0.000 1.287 36 S CA -0.586 57.640 58.200 0.042 0.000 0.990 36 S CB 1.594 64.821 63.200 0.044 0.000 0.950 36 S HN 0.519 nan 8.310 nan 0.000 0.561 37 V N 2.137 122.083 119.914 0.053 0.000 2.295 37 V HA -0.046 4.075 4.120 0.001 0.000 0.246 37 V C -0.692 175.493 176.094 0.151 0.000 1.049 37 V CA 1.722 64.055 62.300 0.055 0.000 1.024 37 V CB -1.907 29.973 31.823 0.094 0.000 0.648 37 V HN 0.735 nan 8.190 nan 0.000 0.447 38 P HA -0.109 nan 4.420 nan 0.000 0.215 38 P C 1.989 179.389 177.300 0.166 0.000 1.153 38 P CA 1.748 64.973 63.100 0.209 0.000 0.853 38 P CB -0.089 31.683 31.700 0.121 0.000 0.788 39 S N -0.367 115.392 115.700 0.098 0.000 2.368 39 S HA -0.141 4.329 4.470 0.001 0.000 0.225 39 S C 2.084 176.724 174.600 0.068 0.000 1.030 39 S CA 1.402 59.640 58.200 0.064 0.000 0.999 39 S CB -1.124 62.094 63.200 0.030 0.000 0.844 39 S HN 0.154 nan 8.310 nan 0.000 0.459 40 A N 0.374 123.228 122.820 0.056 0.000 1.933 40 A HA -0.089 4.232 4.320 0.001 0.000 0.218 40 A C 1.882 179.483 177.584 0.028 0.000 1.175 40 A CA 1.316 53.369 52.037 0.026 0.000 0.628 40 A CB -0.872 18.100 19.000 -0.046 0.000 0.814 40 A HN 0.514 nan 8.150 nan 0.000 0.444 41 Y N 0.917 121.268 120.300 0.084 0.000 2.224 41 Y HA -0.168 4.382 4.550 0.000 0.000 0.289 41 Y C 2.412 178.362 175.900 0.085 0.000 1.146 41 Y CA 1.448 59.603 58.100 0.092 0.000 1.182 41 Y CB -0.303 38.203 38.460 0.077 0.000 0.983 41 Y HN 0.343 nan 8.280 nan 0.000 0.524 42 N N 0.104 118.933 118.700 0.214 0.000 2.120 42 N HA -0.159 4.582 4.740 0.001 0.000 0.188 42 N C 1.924 177.502 175.510 0.113 0.000 1.024 42 N CA 1.546 54.679 53.050 0.137 0.000 0.852 42 N CB -0.459 38.081 38.487 0.088 0.000 1.003 42 N HN 0.356 nan 8.380 nan 0.000 0.424 43 I N 1.162 121.786 120.570 0.091 0.000 2.252 43 I HA -0.254 3.917 4.170 0.001 0.000 0.245 43 I C 2.631 178.797 176.117 0.080 0.000 1.102 43 I CA 0.893 62.231 61.300 0.064 0.000 1.385 43 I CB -0.274 37.763 38.000 0.061 0.000 1.064 43 I HN 0.170 nan 8.210 nan 0.000 0.414 44 Q N 1.280 121.157 119.800 0.130 0.000 2.096 44 Q HA -0.283 4.057 4.340 0.001 0.000 0.204 44 Q C 2.350 178.502 176.000 0.253 0.000 0.982 44 Q CA 1.773 57.696 55.803 0.201 0.000 0.850 44 Q CB -0.079 28.833 28.738 0.289 0.000 0.901 44 Q HN 0.323 nan 8.270 nan 0.000 0.422 45 R N -0.518 120.115 120.500 0.223 0.000 2.081 45 R HA -0.129 4.212 4.340 0.001 0.000 0.235 45 R C 2.099 178.492 176.300 0.154 0.000 1.131 45 R CA 1.368 57.583 56.100 0.192 0.000 0.960 45 R CB -0.309 30.083 30.300 0.153 0.000 0.856 45 R HN 0.354 nan 8.270 nan 0.000 0.436 46 A N 0.621 123.514 122.820 0.122 0.000 1.929 46 A HA -0.105 4.215 4.320 0.001 0.000 0.216 46 A C 1.954 179.556 177.584 0.030 0.000 1.176 46 A CA 0.864 52.968 52.037 0.112 0.000 0.628 46 A CB -0.462 18.605 19.000 0.111 0.000 0.816 46 A HN 0.360 nan 8.150 nan 0.000 0.444 47 L N 0.200 121.409 121.223 -0.023 0.000 2.046 47 L HA -0.122 4.219 4.340 0.001 0.000 0.208 47 L C 2.235 179.100 176.870 -0.009 0.000 1.077 47 L CA 2.527 57.280 54.840 -0.144 0.000 0.747 47 L CB -0.606 41.218 42.059 -0.392 0.000 0.896 47 L HN 0.460 nan 8.230 nan 0.000 0.432 48 K N -0.777 119.754 120.400 0.219 0.000 2.063 48 K HA -0.181 4.140 4.320 0.001 0.000 0.208 48 K C 1.966 178.692 176.600 0.209 0.000 1.048 48 K CA 1.367 57.891 56.287 0.394 0.000 0.928 48 K CB -0.203 32.519 32.500 0.371 0.000 0.713 48 K HN 0.448 nan 8.250 nan 0.000 0.442 49 A N 1.220 124.126 122.820 0.144 0.000 1.902 49 A HA -0.123 4.198 4.320 0.001 0.000 0.217 49 A C 2.060 179.691 177.584 0.078 0.000 1.181 49 A CA 1.398 53.502 52.037 0.111 0.000 0.623 49 A CB -0.505 18.577 19.000 0.137 0.000 0.818 49 A HN 0.339 nan 8.150 nan 0.000 0.443 50 I N -0.770 119.822 120.570 0.036 0.000 2.226 50 I HA -0.314 3.857 4.170 0.001 0.000 0.245 50 I C 2.495 178.582 176.117 -0.051 0.000 1.100 50 I CA 1.060 62.310 61.300 -0.083 0.000 1.374 50 I CB -0.468 37.337 38.000 -0.325 0.000 1.057 50 I HN 0.371 nan 8.210 nan 0.000 0.413 51 c N 0.736 119.388 118.600 0.087 0.000 2.425 51 c HA -0.153 4.418 4.570 0.001 0.000 0.277 51 c C 2.626 176.811 174.090 0.157 0.000 1.280 51 c CA 0.933 57.413 56.329 0.251 0.000 1.744 51 c CB -1.058 41.689 42.510 0.396 0.000 1.989 51 c HN 0.487 nan 8.230 nan 0.000 0.491 52 E N -0.004 120.255 120.200 0.098 0.000 2.268 52 E HA -0.146 4.204 4.350 0.001 0.000 0.195 52 E C 2.200 178.777 176.600 -0.038 0.000 0.995 52 E CA 0.709 57.134 56.400 0.042 0.000 0.836 52 E CB -0.087 29.639 29.700 0.042 0.000 0.763 52 E HN 0.607 nan 8.360 nan 0.000 0.491 53 R N -0.208 120.216 120.500 -0.126 0.000 2.236 53 R HA -0.002 4.338 4.340 0.001 0.000 0.208 53 R C 0.220 176.191 176.300 -0.548 0.000 1.036 53 R CA 0.726 56.618 56.100 -0.347 0.000 1.001 53 R CB 0.097 30.116 30.300 -0.469 0.000 0.896 53 R HN 0.230 nan 8.270 nan 0.000 0.464 54 H N -0.630 118.452 119.070 0.020 0.000 2.379 54 H HA 0.148 4.705 4.556 0.001 0.000 0.229 54 H C -1.934 173.408 175.328 0.024 0.000 1.423 54 H CA -1.623 54.445 56.048 0.034 0.000 1.375 54 H CB 1.086 30.899 29.762 0.086 0.000 1.592 54 H HN -0.004 nan 8.280 nan 0.000 0.507 55 P HA -0.143 nan 4.420 nan 0.000 0.226 55 P C 0.858 178.159 177.300 0.002 0.000 1.153 55 P CA 0.993 64.117 63.100 0.039 0.000 0.777 55 P CB 0.516 32.227 31.700 0.018 0.000 0.794 56 D N -0.042 120.358 120.400 -0.001 0.000 2.347 56 D HA -0.112 4.528 4.640 0.001 0.000 0.215 56 D C 1.326 177.533 176.300 -0.155 0.000 0.976 56 D CA 0.770 54.739 54.000 -0.051 0.000 0.884 56 D CB -0.197 40.589 40.800 -0.022 0.000 0.915 56 D HN 0.277 nan 8.370 nan 0.000 0.526 57 E N -0.770 119.311 120.200 -0.198 0.000 2.256 57 E HA 0.142 4.492 4.350 0.001 0.000 0.198 57 E C 0.298 176.499 176.600 -0.665 0.000 0.908 57 E CA -0.018 56.031 56.400 -0.585 0.000 0.915 57 E CB 0.830 30.199 29.700 -0.551 0.000 0.890 57 E HN 0.119 nan 8.360 nan 0.000 0.484 58 c N 1.222 119.710 118.600 -0.186 0.000 2.493 58 c HA 0.477 5.048 4.570 0.001 0.000 0.326 58 c C -1.090 173.047 174.090 0.078 0.000 1.200 58 c CA -0.366 55.979 56.329 0.026 0.000 1.739 58 c CB 1.013 43.732 42.510 0.347 0.000 2.300 58 c HN 0.291 nan 8.230 nan 0.000 0.500 59 E N 3.180 123.450 120.200 0.117 0.000 2.241 59 E HA 0.503 4.854 4.350 0.001 0.000 0.263 59 E C -1.512 175.156 176.600 0.113 0.000 0.882 59 E CA -0.377 56.078 56.400 0.090 0.000 0.769 59 E CB 1.835 31.558 29.700 0.039 0.000 1.185 59 E HN 0.598 nan 8.360 nan 0.000 0.415 60 V N 5.151 125.113 119.914 0.080 0.000 2.372 60 V HA 0.119 4.240 4.120 0.001 0.000 0.261 60 V C 0.020 176.086 176.094 -0.046 0.000 1.055 60 V CA -0.222 62.049 62.300 -0.048 0.000 0.930 60 V CB 0.928 32.737 31.823 -0.024 0.000 1.031 60 V HN 0.676 nan 8.190 nan 0.000 0.479 61 Q N 4.266 124.014 119.800 -0.086 0.000 2.681 61 Q HA 0.235 4.576 4.340 0.001 0.000 0.222 61 Q C -0.744 175.231 176.000 -0.041 0.000 1.258 61 Q CA -0.378 55.402 55.803 -0.039 0.000 1.014 61 Q CB 0.507 29.223 28.738 -0.037 0.000 1.384 61 Q HN 0.768 nan 8.270 nan 0.000 0.570 62 Y N 4.283 124.520 120.300 -0.104 0.000 2.531 62 Y HA 0.052 4.603 4.550 0.001 0.000 0.347 62 Y C -0.263 175.608 175.900 -0.048 0.000 1.024 62 Y CA 0.019 58.069 58.100 -0.082 0.000 1.306 62 Y CB 0.186 38.610 38.460 -0.061 0.000 1.149 62 Y HN 0.277 nan 8.280 nan 0.000 0.527 63 K N 3.029 123.173 120.400 -0.427 0.000 2.444 63 K HA 0.300 4.621 4.320 0.001 0.000 0.252 63 K C 0.080 176.427 176.600 -0.421 0.000 0.993 63 K CA -1.005 55.096 56.287 -0.309 0.000 0.847 63 K CB 1.510 33.917 32.500 -0.154 0.000 1.340 63 K HN 0.603 nan 8.250 nan 0.000 0.446 64 N N 0.519 119.071 118.700 -0.247 0.000 2.272 64 N HA -0.228 4.513 4.740 0.001 0.000 0.185 64 N C 1.611 177.025 175.510 -0.159 0.000 1.014 64 N CA 1.332 54.268 53.050 -0.191 0.000 0.870 64 N CB 0.126 38.559 38.487 -0.090 0.000 0.975 64 N HN 0.584 nan 8.380 nan 0.000 0.433 65 R N 0.759 121.176 120.500 -0.138 0.000 2.062 65 R HA -0.024 4.316 4.340 0.001 0.000 0.231 65 R C 0.287 176.522 176.300 -0.108 0.000 1.136 65 R CA 1.101 57.144 56.100 -0.096 0.000 0.948 65 R CB -0.284 29.974 30.300 -0.070 0.000 0.845 65 R HN 0.120 nan 8.270 nan 0.000 0.430 66 K N -0.683 119.623 120.400 -0.158 0.000 2.675 66 K HA 0.153 4.474 4.320 0.001 0.000 0.280 66 K C -1.645 174.849 176.600 -0.177 0.000 0.993 66 K CA -0.682 55.526 56.287 -0.132 0.000 0.863 66 K CB 1.205 33.675 32.500 -0.050 0.000 1.438 66 K HN -0.092 nan 8.250 nan 0.000 0.389 67 T N 2.257 116.737 114.554 -0.124 0.000 2.853 67 T HA 0.234 4.585 4.350 0.001 0.000 0.298 67 T C -0.545 174.046 174.700 -0.181 0.000 0.978 67 T CA 0.352 62.373 62.100 -0.131 0.000 1.152 67 T CB 0.384 69.239 68.868 -0.020 0.000 0.914 67 T HN 0.480 nan 8.240 nan 0.000 0.539 68 T N 3.958 118.358 114.554 -0.257 0.000 2.879 68 T HA 0.474 4.825 4.350 0.001 0.000 0.290 68 T C -0.570 173.981 174.700 -0.248 0.000 0.993 68 T CA -0.562 61.440 62.100 -0.163 0.000 0.975 68 T CB 0.494 69.329 68.868 -0.055 0.000 0.981 68 T HN 0.328 nan 8.240 nan 0.000 0.439 69 F N 2.444 122.445 119.950 0.084 0.000 2.404 69 F HA 0.569 5.097 4.527 0.001 0.000 0.345 69 F C 0.721 176.581 175.800 0.100 0.000 1.110 69 F CA -0.747 57.317 58.000 0.107 0.000 1.130 69 F CB 1.098 40.175 39.000 0.130 0.000 1.129 69 F HN 0.260 nan 8.300 nan 0.000 0.500 70 K N 3.990 124.542 120.400 0.253 0.000 2.397 70 K HA 0.172 4.492 4.320 0.001 0.000 0.253 70 K C -1.359 175.375 176.600 0.223 0.000 0.932 70 K CA -0.698 55.707 56.287 0.196 0.000 0.795 70 K CB 1.315 33.880 32.500 0.108 0.000 1.159 70 K HN 0.774 nan 8.250 nan 0.000 0.424 71 W N 7.804 129.118 121.300 0.023 0.000 2.356 71 W HA 0.186 4.847 4.660 0.001 0.000 0.311 71 W C 0.076 176.597 176.519 0.003 0.000 1.328 71 W CA -0.335 57.002 57.345 -0.013 0.000 1.251 71 W CB 0.493 29.915 29.460 -0.064 0.000 1.280 71 W HN 0.688 nan 8.180 nan 0.000 0.524 72 I N 2.789 123.121 120.570 -0.398 0.000 4.050 72 I HA 0.229 4.400 4.170 0.001 0.000 0.327 72 I C 0.637 176.562 176.117 -0.320 0.000 1.473 72 I CA -0.520 60.636 61.300 -0.240 0.000 1.124 72 I CB 0.067 37.983 38.000 -0.139 0.000 1.129 72 I HN 0.150 nan 8.210 nan 0.000 0.428 73 K N 0.000 120.026 120.400 -0.624 0.000 2.780 73 K HA 0.000 4.321 4.320 0.001 0.000 0.191 73 K CA 0.000 56.059 56.287 -0.379 0.000 0.838 73 K CB 0.000 32.233 32.500 -0.445 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543