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 1ibm_1_N DATA FIRST_RESID 2 DATA SEQUENCE ARKALIEKAK RTPKFKVRAY TRCVRCGRAR SVYRFFGLCR ICLRELAHKG DATA SEQUENCE QLPGVRKASW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.069 52.037 0.053 0.000 0.836 2 A CB 0.000 19.026 19.000 0.044 0.000 0.831 3 R N 0.791 121.317 120.500 0.044 0.000 2.615 3 R HA 0.433 4.773 4.340 -0.000 0.000 0.270 3 R C 1.074 177.396 176.300 0.036 0.000 1.081 3 R CA -0.450 55.671 56.100 0.035 0.000 1.154 3 R CB 0.732 31.053 30.300 0.033 0.000 1.063 3 R HN 0.131 nan 8.270 nan 0.000 0.519 4 K N 1.428 121.845 120.400 0.028 0.000 2.009 4 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 4 K C 1.955 178.571 176.600 0.028 0.000 1.049 4 K CA 2.036 58.337 56.287 0.024 0.000 0.929 4 K CB -0.744 31.767 32.500 0.017 0.000 0.714 4 K HN 0.695 nan 8.250 nan 0.000 0.440 5 A N 1.634 124.472 122.820 0.029 0.000 2.032 5 A HA -0.126 4.194 4.320 -0.000 0.000 0.221 5 A C 1.887 179.500 177.584 0.049 0.000 1.165 5 A CA 1.245 53.302 52.037 0.033 0.000 0.645 5 A CB -0.629 18.390 19.000 0.032 0.000 0.807 5 A HN 0.249 nan 8.150 nan 0.000 0.453 6 L N -0.207 121.053 121.223 0.062 0.000 2.805 6 L HA 0.273 4.613 4.340 -0.000 0.000 0.237 6 L C 0.015 176.944 176.870 0.098 0.000 1.252 6 L CA 0.039 54.941 54.840 0.102 0.000 1.064 6 L CB -0.228 41.898 42.059 0.112 0.000 1.361 6 L HN 0.369 nan 8.230 nan 0.000 0.474 7 I N -0.740 119.858 120.570 0.046 0.000 3.569 7 I HA 0.006 4.176 4.170 -0.000 0.000 0.334 7 I C 1.256 177.361 176.117 -0.020 0.000 1.570 7 I CA 0.128 61.431 61.300 0.005 0.000 1.082 7 I CB 0.283 38.286 38.000 0.006 0.000 1.323 7 I HN 0.259 nan 8.210 nan 0.000 0.489 8 E N 1.367 121.565 120.200 -0.002 0.000 2.403 8 E HA -0.007 4.343 4.350 -0.000 0.000 0.188 8 E C 1.635 178.202 176.600 -0.054 0.000 1.056 8 E CA -0.076 56.319 56.400 -0.007 0.000 0.892 8 E CB 0.236 29.954 29.700 0.030 0.000 1.049 8 E HN 0.235 nan 8.360 nan 0.000 0.465 9 K N 1.347 121.653 120.400 -0.157 0.000 2.314 9 K HA 0.097 4.417 4.320 -0.000 0.000 0.198 9 K C 1.699 178.190 176.600 -0.182 0.000 1.045 9 K CA 0.868 56.966 56.287 -0.315 0.000 0.988 9 K CB -0.017 32.044 32.500 -0.732 0.000 0.783 9 K HN 0.208 nan 8.250 nan 0.000 0.484 10 A N 1.629 124.377 122.820 -0.119 0.000 2.131 10 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 10 A C 0.739 178.290 177.584 -0.055 0.000 1.158 10 A CA 0.757 52.750 52.037 -0.074 0.000 0.665 10 A CB -0.301 18.671 19.000 -0.047 0.000 0.795 10 A HN 0.209 nan 8.150 nan 0.000 0.460 11 K N 0.547 120.915 120.400 -0.054 0.000 2.228 11 K HA 0.096 4.416 4.320 -0.000 0.000 0.284 11 K C 0.857 177.438 176.600 -0.033 0.000 1.088 11 K CA -0.245 56.022 56.287 -0.034 0.000 0.941 11 K CB 0.363 32.850 32.500 -0.021 0.000 1.158 11 K HN 0.386 nan 8.250 nan 0.000 0.438 12 R N 1.638 122.122 120.500 -0.028 0.000 2.377 12 R HA -0.054 4.286 4.340 -0.000 0.000 0.207 12 R C -0.287 176.004 176.300 -0.015 0.000 1.075 12 R CA 0.825 56.912 56.100 -0.022 0.000 1.035 12 R CB 0.173 30.462 30.300 -0.019 0.000 0.857 12 R HN 0.269 nan 8.270 nan 0.000 0.475 13 T N 2.662 117.206 114.554 -0.017 0.000 3.145 13 T HA 0.176 4.526 4.350 -0.000 0.000 0.348 13 T C -1.718 172.975 174.700 -0.012 0.000 1.299 13 T CA -1.302 60.787 62.100 -0.019 0.000 1.037 13 T CB 1.616 70.469 68.868 -0.024 0.000 1.122 13 T HN 0.245 nan 8.240 nan 0.000 0.600 14 P HA -0.001 nan 4.420 nan 0.000 0.220 14 P C 0.753 178.062 177.300 0.015 0.000 1.152 14 P CA 0.698 63.820 63.100 0.036 0.000 0.812 14 P CB 0.425 32.167 31.700 0.070 0.000 0.792 15 K N -2.689 117.667 120.400 -0.072 0.000 3.533 15 K HA -0.118 4.202 4.320 -0.000 0.000 0.289 15 K C -1.006 175.277 176.600 -0.528 0.000 1.317 15 K CA 0.379 56.503 56.287 -0.271 0.000 0.967 15 K CB -1.390 30.973 32.500 -0.227 0.000 1.323 15 K HN 0.243 nan 8.250 nan 0.000 0.477 16 F N -0.305 119.656 119.950 0.019 0.000 2.688 16 F HA 0.111 4.638 4.527 -0.000 0.000 0.332 16 F C 0.652 176.465 175.800 0.022 0.000 1.131 16 F CA -0.822 57.190 58.000 0.019 0.000 1.113 16 F CB 0.991 40.004 39.000 0.021 0.000 1.359 16 F HN -0.182 nan 8.300 nan 0.000 0.551 17 K N 1.934 122.474 120.400 0.232 0.000 2.077 17 K HA -0.195 4.125 4.320 -0.000 0.000 0.213 17 K C 1.716 178.384 176.600 0.114 0.000 1.051 17 K CA 2.794 59.159 56.287 0.131 0.000 0.929 17 K CB -0.484 32.074 32.500 0.097 0.000 0.715 17 K HN 0.549 nan 8.250 nan 0.000 0.451 18 V N -0.597 119.380 119.914 0.106 0.000 2.287 18 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 18 V C 1.698 177.849 176.094 0.096 0.000 1.053 18 V CA 1.954 64.295 62.300 0.069 0.000 1.027 18 V CB -0.913 30.918 31.823 0.013 0.000 0.646 18 V HN 0.271 nan 8.190 nan 0.000 0.447 19 R N 1.884 122.464 120.500 0.133 0.000 2.416 19 R HA 0.248 4.588 4.340 -0.000 0.000 0.205 19 R C 0.745 177.171 176.300 0.210 0.000 1.150 19 R CA 0.578 56.777 56.100 0.165 0.000 1.139 19 R CB -0.963 29.453 30.300 0.194 0.000 0.861 19 R HN 0.670 nan 8.270 nan 0.000 0.480 20 A N 1.607 124.525 122.820 0.163 0.000 2.320 20 A HA 0.349 4.669 4.320 -0.000 0.000 0.287 20 A C -0.613 177.097 177.584 0.210 0.000 1.181 20 A CA -0.528 51.591 52.037 0.136 0.000 0.831 20 A CB 0.073 19.117 19.000 0.073 0.000 1.102 20 A HN 0.398 nan 8.150 nan 0.000 0.513 21 Y N 0.944 121.262 120.300 0.031 0.000 2.333 21 Y HA 0.433 4.983 4.550 -0.000 0.000 0.324 21 Y C 0.958 176.877 175.900 0.033 0.000 1.033 21 Y CA -0.463 57.654 58.100 0.029 0.000 1.224 21 Y CB -0.243 38.234 38.460 0.027 0.000 1.120 21 Y HN 0.890 nan 8.280 nan 0.000 0.457 22 T N 0.264 114.886 114.554 0.113 0.000 2.019 22 T HA -0.420 3.930 4.350 -0.000 0.000 0.163 22 T C 0.481 175.193 174.700 0.019 0.000 1.761 22 T CA 1.758 63.900 62.100 0.069 0.000 0.929 22 T CB -0.891 68.045 68.868 0.114 0.000 0.787 22 T HN 0.943 nan 8.240 nan 0.000 0.427 23 R N -0.201 120.354 120.500 0.090 0.000 1.024 23 R HA -0.112 4.228 4.340 -0.000 0.000 0.429 23 R C 0.049 176.383 176.300 0.058 0.000 1.365 23 R CA 0.374 56.513 56.100 0.066 0.000 1.302 23 R CB -1.597 28.669 30.300 -0.057 0.000 3.631 23 R HN 0.873 nan 8.270 nan 0.000 0.508 24 C N 1.755 121.095 119.300 0.067 0.000 2.605 24 C HA 0.319 4.779 4.460 -0.000 0.000 0.404 24 C C 1.984 176.999 174.990 0.041 0.000 1.284 24 C CA 0.173 59.228 59.018 0.063 0.000 2.199 24 C CB 0.672 28.449 27.740 0.061 0.000 2.647 24 C HN 0.540 nan 8.230 nan 0.000 0.604 25 V N 5.956 125.897 119.914 0.045 0.000 3.331 25 V HA 0.274 4.394 4.120 -0.000 0.000 0.332 25 V C 1.323 177.433 176.094 0.027 0.000 1.341 25 V CA 1.033 63.352 62.300 0.032 0.000 1.218 25 V CB -1.189 30.658 31.823 0.040 0.000 1.152 25 V HN 0.992 nan 8.190 nan 0.000 0.445 26 R N -1.418 119.098 120.500 0.026 0.000 2.851 26 R HA 0.094 4.434 4.340 -0.000 0.000 0.177 26 R C 1.764 178.074 176.300 0.018 0.000 0.888 26 R CA 1.249 57.360 56.100 0.018 0.000 1.326 26 R CB 0.233 30.541 30.300 0.012 0.000 1.668 26 R HN 0.589 nan 8.270 nan 0.000 0.575 27 C N -2.473 116.842 119.300 0.024 0.000 3.095 27 C HA 0.647 5.107 4.460 -0.000 0.000 0.472 27 C C 1.492 176.502 174.990 0.034 0.000 1.348 27 C CA 0.539 59.573 59.018 0.026 0.000 2.206 27 C CB 0.910 28.665 27.740 0.026 0.000 3.088 27 C HN 0.626 nan 8.230 nan 0.000 0.599 28 G N 0.993 109.818 108.800 0.042 0.000 2.176 28 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.232 28 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.232 28 G C 0.103 175.048 174.900 0.076 0.000 0.986 28 G CA 0.202 45.334 45.100 0.052 0.000 0.643 28 G HN 0.746 nan 8.290 nan 0.000 0.522 29 R N 1.378 121.919 120.500 0.070 0.000 2.638 29 R HA 0.426 4.766 4.340 -0.000 0.000 0.351 29 R C 1.752 178.114 176.300 0.104 0.000 0.871 29 R CA 1.317 57.464 56.100 0.078 0.000 1.091 29 R CB -0.062 30.280 30.300 0.069 0.000 0.900 29 R HN 0.745 nan 8.270 nan 0.000 0.405 30 A N 5.666 128.559 122.820 0.121 0.000 1.933 30 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 30 A C 0.791 178.449 177.584 0.124 0.000 1.175 30 A CA 1.125 53.259 52.037 0.162 0.000 0.628 30 A CB -0.135 18.958 19.000 0.155 0.000 0.814 30 A HN 0.694 nan 8.150 nan 0.000 0.444 31 R N -0.493 120.060 120.500 0.089 0.000 2.580 31 R HA 0.328 4.668 4.340 -0.000 0.000 0.267 31 R C 1.036 177.395 176.300 0.098 0.000 1.125 31 R CA 0.467 56.612 56.100 0.076 0.000 1.188 31 R CB 0.181 30.513 30.300 0.054 0.000 1.155 31 R HN 0.658 nan 8.270 nan 0.000 0.586 32 S N -2.003 113.753 115.700 0.093 0.000 3.365 32 S HA -0.151 4.319 4.470 -0.000 0.000 0.377 32 S C 0.329 175.069 174.600 0.232 0.000 1.043 32 S CA 0.720 59.003 58.200 0.140 0.000 1.101 32 S CB -2.576 60.721 63.200 0.162 0.000 0.900 32 S HN 0.498 nan 8.310 nan 0.000 0.480 33 V N -0.913 119.107 119.914 0.178 0.000 2.341 33 V HA 0.489 4.609 4.120 -0.000 0.000 0.248 33 V C 0.722 176.970 176.094 0.257 0.000 1.107 33 V CA -1.166 61.265 62.300 0.219 0.000 1.069 33 V CB -1.377 30.539 31.823 0.155 0.000 1.177 33 V HN 0.329 nan 8.190 nan 0.000 0.492 34 Y N 3.433 123.810 120.300 0.129 0.000 2.607 34 Y HA 0.179 4.729 4.550 -0.000 0.000 0.348 34 Y C 1.717 177.714 175.900 0.162 0.000 1.261 34 Y CA 0.096 58.291 58.100 0.159 0.000 1.480 34 Y CB 0.439 39.048 38.460 0.249 0.000 1.358 34 Y HN 0.522 nan 8.280 nan 0.000 0.630 35 R N 0.721 121.375 120.500 0.258 0.000 2.055 35 R HA -0.038 4.302 4.340 -0.000 0.000 0.221 35 R C 1.192 177.600 176.300 0.181 0.000 1.154 35 R CA 0.502 56.706 56.100 0.173 0.000 0.975 35 R CB -0.333 30.028 30.300 0.102 0.000 0.869 35 R HN 0.561 nan 8.270 nan 0.000 0.437 36 F N 0.920 120.831 119.950 -0.066 0.000 2.669 36 F HA -0.022 4.505 4.527 -0.000 0.000 0.303 36 F C -0.116 175.316 175.800 -0.613 0.000 1.341 36 F CA 0.782 58.592 58.000 -0.316 0.000 1.449 36 F CB -0.430 38.334 39.000 -0.393 0.000 1.146 36 F HN 0.063 nan 8.300 nan 0.000 0.530 37 F N -1.933 118.180 119.950 0.271 0.000 2.673 37 F HA 0.129 4.656 4.527 -0.000 0.000 0.416 37 F C 1.807 177.671 175.800 0.107 0.000 0.857 37 F CA 0.085 58.197 58.000 0.188 0.000 0.916 37 F CB -0.231 38.873 39.000 0.173 0.000 1.185 37 F HN -0.101 nan 8.300 nan 0.000 0.579 38 G N 2.284 111.256 108.800 0.287 0.000 2.189 38 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.267 38 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.267 38 G C 0.135 175.137 174.900 0.171 0.000 0.975 38 G CA 0.687 45.894 45.100 0.178 0.000 0.644 38 G HN 0.255 nan 8.290 nan 0.000 0.537 39 L N 0.503 121.859 121.223 0.221 0.000 2.399 39 L HA 0.585 4.925 4.340 -0.000 0.000 0.265 39 L C 1.681 178.635 176.870 0.140 0.000 1.089 39 L CA -0.773 54.143 54.840 0.127 0.000 0.802 39 L CB 1.183 43.257 42.059 0.025 0.000 1.180 39 L HN 0.490 nan 8.230 nan 0.000 0.454 40 C N 0.132 119.480 119.300 0.081 0.000 2.382 40 C HA 0.399 4.859 4.460 -0.000 0.000 0.363 40 C C 1.786 176.801 174.990 0.043 0.000 1.213 40 C CA -0.876 58.204 59.018 0.102 0.000 2.363 40 C CB 0.997 28.782 27.740 0.075 0.000 2.397 40 C HN 1.016 nan 8.230 nan 0.000 0.573 41 R N 1.400 121.958 120.500 0.098 0.000 2.154 41 R HA -0.136 4.204 4.340 -0.000 0.000 0.248 41 R C 1.337 177.611 176.300 -0.045 0.000 1.155 41 R CA 2.436 58.551 56.100 0.025 0.000 0.979 41 R CB -0.719 29.668 30.300 0.145 0.000 0.869 41 R HN 0.843 nan 8.270 nan 0.000 0.452 42 I N 0.038 120.602 120.570 -0.011 0.000 2.235 42 I HA -0.212 3.958 4.170 -0.000 0.000 0.241 42 I C 2.247 178.337 176.117 -0.046 0.000 1.085 42 I CA 0.894 62.184 61.300 -0.016 0.000 1.378 42 I CB -0.492 37.511 38.000 0.006 0.000 1.076 42 I HN 0.258 nan 8.210 nan 0.000 0.415 43 C N 0.930 120.201 119.300 -0.049 0.000 2.413 43 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 43 C C 2.799 177.698 174.990 -0.151 0.000 1.236 43 C CA 0.722 59.697 59.018 -0.071 0.000 1.735 43 C CB -1.112 26.601 27.740 -0.046 0.000 2.031 43 C HN 0.564 nan 8.230 nan 0.000 0.474 44 L N 1.939 123.024 121.223 -0.231 0.000 2.021 44 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 44 L C 2.535 179.200 176.870 -0.343 0.000 1.074 44 L CA 2.234 56.826 54.840 -0.414 0.000 0.760 44 L CB -1.060 40.672 42.059 -0.547 0.000 0.889 44 L HN 0.299 nan 8.230 nan 0.000 0.433 45 R N -0.688 119.668 120.500 -0.240 0.000 2.066 45 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 45 R C 2.212 178.460 176.300 -0.086 0.000 1.131 45 R CA 1.629 57.609 56.100 -0.200 0.000 0.955 45 R CB -0.204 30.050 30.300 -0.076 0.000 0.851 45 R HN 0.620 nan 8.270 nan 0.000 0.432 46 E N 0.550 120.743 120.200 -0.011 0.000 2.013 46 E HA -0.262 4.088 4.350 -0.000 0.000 0.202 46 E C 2.102 178.707 176.600 0.009 0.000 1.018 46 E CA 1.816 58.243 56.400 0.045 0.000 0.834 46 E CB -0.343 29.360 29.700 0.005 0.000 0.770 46 E HN 0.341 nan 8.360 nan 0.000 0.459 47 L N 0.668 121.853 121.223 -0.063 0.000 2.079 47 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 47 L C 2.682 179.490 176.870 -0.104 0.000 1.081 47 L CA 1.030 55.824 54.840 -0.077 0.000 0.752 47 L CB -0.712 41.280 42.059 -0.111 0.000 0.896 47 L HN 0.164 nan 8.230 nan 0.000 0.433 48 A N -0.788 121.916 122.820 -0.193 0.000 1.940 48 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 48 A C 2.136 179.611 177.584 -0.181 0.000 1.176 48 A CA 1.562 53.458 52.037 -0.235 0.000 0.631 48 A CB -0.726 18.063 19.000 -0.352 0.000 0.814 48 A HN 0.424 nan 8.150 nan 0.000 0.446 49 H N -0.185 118.843 119.070 -0.070 0.000 2.357 49 H HA -0.021 4.535 4.556 -0.000 0.000 0.301 49 H C 2.008 177.314 175.328 -0.036 0.000 1.082 49 H CA 1.623 57.643 56.048 -0.047 0.000 1.342 49 H CB -0.160 29.575 29.762 -0.045 0.000 1.389 49 H HN 0.547 nan 8.280 nan 0.000 0.511 50 K N -0.567 119.881 120.400 0.080 0.000 2.063 50 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 50 K C 1.401 178.014 176.600 0.023 0.000 1.048 50 K CA 1.295 57.604 56.287 0.038 0.000 0.928 50 K CB 0.171 32.681 32.500 0.016 0.000 0.713 50 K HN 0.473 nan 8.250 nan 0.000 0.442 51 G N -0.023 108.781 108.800 0.006 0.000 2.227 51 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.168 51 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.168 51 G C 0.553 175.455 174.900 0.003 0.000 1.006 51 G CA 0.027 45.130 45.100 0.005 0.000 0.684 51 G HN 0.263 nan 8.290 nan 0.000 0.489 52 Q N -0.304 119.494 119.800 -0.004 0.000 2.500 52 Q HA 0.213 4.553 4.340 -0.000 0.000 0.213 52 Q C 0.859 176.867 176.000 0.013 0.000 0.974 52 Q CA 0.464 56.268 55.803 0.003 0.000 0.918 52 Q CB 0.083 28.818 28.738 -0.004 0.000 0.980 52 Q HN 0.489 nan 8.270 nan 0.000 0.505 53 L N 3.734 124.956 121.223 -0.002 0.000 2.288 53 L HA 0.282 4.622 4.340 -0.000 0.000 0.283 53 L C -2.071 174.851 176.870 0.087 0.000 1.072 53 L CA -1.853 53.013 54.840 0.044 0.000 0.862 53 L CB 0.312 42.341 42.059 -0.050 0.000 1.245 53 L HN -0.091 nan 8.230 nan 0.000 0.432 54 P HA -0.050 nan 4.420 nan 0.000 0.261 54 P C 0.977 178.346 177.300 0.115 0.000 1.173 54 P CA 0.948 64.106 63.100 0.097 0.000 0.760 54 P CB 1.007 32.763 31.700 0.093 0.000 0.783 55 G N 2.296 111.144 108.800 0.080 0.000 2.530 55 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.247 55 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.247 55 G C 0.203 175.148 174.900 0.075 0.000 1.067 55 G CA 0.394 45.540 45.100 0.077 0.000 0.650 55 G HN 0.585 nan 8.290 nan 0.000 0.531 56 V N 2.202 122.176 119.914 0.100 0.000 2.493 56 V HA 0.451 4.571 4.120 -0.000 0.000 0.292 56 V C 0.752 176.858 176.094 0.019 0.000 1.016 56 V CA 1.085 63.432 62.300 0.079 0.000 1.097 56 V CB 0.929 32.817 31.823 0.109 0.000 0.947 56 V HN 0.737 nan 8.190 nan 0.000 0.479 57 R N 4.123 124.631 120.500 0.012 0.000 2.740 57 R HA 0.361 4.701 4.340 -0.000 0.000 0.273 57 R C -0.648 175.651 176.300 -0.001 0.000 0.998 57 R CA -1.037 55.064 56.100 0.001 0.000 0.900 57 R CB 1.313 31.626 30.300 0.021 0.000 1.223 57 R HN 0.520 nan 8.270 nan 0.000 0.466 58 K N 2.069 122.460 120.400 -0.015 0.000 2.405 58 K HA -0.025 4.295 4.320 -0.000 0.000 0.273 58 K C -0.161 176.460 176.600 0.034 0.000 1.116 58 K CA 0.564 56.847 56.287 -0.008 0.000 1.155 58 K CB 0.419 32.922 32.500 0.004 0.000 0.858 58 K HN 0.627 nan 8.250 nan 0.000 0.477 59 A N 2.510 125.369 122.820 0.066 0.000 2.313 59 A HA 0.462 4.782 4.320 -0.000 0.000 0.261 59 A C 0.241 177.879 177.584 0.090 0.000 1.090 59 A CA -0.081 52.057 52.037 0.167 0.000 0.807 59 A CB 0.823 20.015 19.000 0.320 0.000 1.055 59 A HN 0.665 nan 8.150 nan 0.000 0.492 60 S N -0.806 115.014 115.700 0.199 0.000 2.678 60 S HA 0.564 5.034 4.470 -0.000 0.000 0.290 60 S C -1.577 173.154 174.600 0.218 0.000 1.047 60 S CA 0.145 58.293 58.200 -0.087 0.000 0.851 60 S CB -0.060 63.098 63.200 -0.071 0.000 1.058 60 S HN 2.095 nan 8.310 nan 0.000 0.451 61 W N 0.000 121.301 121.300 0.002 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.346 57.345 0.002 0.000 1.226 61 W CB 0.000 29.461 29.460 0.001 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535