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 1dwl_2_B DATA FIRST_RESID 1 DATA SEQUENCE ADGAALYKSC IGCHGADGSK AAMGSAKPVK GQGAEELYKK MKGYADGSYG DATA SEQUENCE GERKAMMTNA VKKYSDEELK ALADYMSKL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.559 177.584 -0.042 0.000 1.274 1 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 1 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 2 D N -1.566 118.813 120.400 -0.035 0.000 2.579 2 D HA 0.441 nan 4.640 nan 0.000 0.257 2 D C -1.955 174.256 176.300 -0.149 0.000 1.176 2 D CA -0.074 53.909 54.000 -0.028 0.000 0.914 2 D CB 3.257 44.172 40.800 0.191 0.000 1.431 2 D HN 0.337 8.678 8.370 -0.049 0.000 0.454 3 G N -2.117 106.388 108.800 -0.492 0.000 2.897 3 G HA2 -0.177 nan 3.960 nan 0.000 0.392 3 G HA3 -0.177 nan 3.960 nan 0.000 0.392 3 G C -1.030 173.555 174.900 -0.524 0.000 1.263 3 G CA 0.126 44.973 45.100 -0.422 0.000 1.185 3 G HN 0.214 7.924 8.290 -0.966 0.000 0.573 4 A N 3.919 126.364 122.820 -0.625 0.000 2.206 4 A HA -0.050 nan 4.320 nan 0.000 0.211 4 A C 1.076 178.632 177.584 -0.047 0.000 1.158 4 A CA 2.045 53.912 52.037 -0.284 0.000 0.761 4 A CB -0.167 18.775 19.000 -0.096 0.000 0.801 4 A HN 0.339 8.058 8.150 -0.719 0.000 0.473 5 A N -0.203 122.587 122.820 -0.050 0.000 2.070 5 A HA -0.202 nan 4.320 nan 0.000 0.220 5 A C 1.864 179.460 177.584 0.021 0.000 1.159 5 A CA 2.446 54.484 52.037 0.002 0.000 0.656 5 A CB -0.698 18.297 19.000 -0.007 0.000 0.800 5 A HN 0.347 8.350 8.150 -0.102 0.086 0.453 6 L N -3.461 117.754 121.223 -0.012 0.000 2.554 6 L HA -0.146 nan 4.340 nan 0.000 0.226 6 L C 0.729 177.711 176.870 0.187 0.000 1.137 6 L CA 1.500 56.349 54.840 0.014 0.000 0.863 6 L CB -0.425 41.542 42.059 -0.154 0.000 0.985 6 L HN -0.443 7.708 8.230 -0.075 0.034 0.451 7 Y N -0.326 119.995 120.300 0.035 0.000 2.462 7 Y HA -0.014 nan 4.550 nan 0.000 0.261 7 Y C 0.918 176.832 175.900 0.023 0.000 1.146 7 Y CA -0.074 58.045 58.100 0.032 0.000 1.283 7 Y CB -0.106 38.332 38.460 -0.038 0.000 1.090 7 Y HN 0.349 8.549 8.280 0.182 0.189 0.526 8 K N 0.114 120.634 120.400 0.201 0.000 2.147 8 K HA -0.306 nan 4.320 nan 0.000 0.205 8 K C 2.525 179.197 176.600 0.121 0.000 1.049 8 K CA 2.515 58.874 56.287 0.120 0.000 0.936 8 K CB -0.901 31.645 32.500 0.078 0.000 0.722 8 K HN -0.507 7.660 8.250 0.167 0.183 0.446 9 S N -1.178 114.609 115.700 0.144 0.000 2.440 9 S HA -0.155 nan 4.470 nan 0.000 0.238 9 S C 0.865 175.528 174.600 0.106 0.000 1.010 9 S CA 2.392 60.662 58.200 0.116 0.000 0.972 9 S CB -0.164 63.125 63.200 0.149 0.000 0.774 9 S HN 0.478 8.889 8.310 0.173 0.002 0.501 10 C N -2.965 116.442 119.300 0.179 0.000 3.559 10 C HA 0.367 nan 4.460 nan 0.000 0.314 10 C C 0.444 175.578 174.990 0.240 0.000 1.419 10 C CA -0.233 58.918 59.018 0.221 0.000 1.775 10 C CB 0.923 28.841 27.740 0.297 0.000 2.430 10 C HN 0.041 8.229 8.230 0.248 0.190 0.686 11 I N 1.944 122.600 120.570 0.144 0.000 2.584 11 I HA -0.144 nan 4.170 nan 0.000 0.255 11 I C 0.614 176.753 176.117 0.035 0.000 1.145 11 I CA 1.969 63.273 61.300 0.006 0.000 1.462 11 I CB 0.288 38.252 38.000 -0.060 0.000 1.102 11 I HN -0.664 7.518 8.210 0.146 0.116 0.433 12 G N -0.869 107.962 108.800 0.052 0.000 2.403 12 G HA2 -0.320 nan 3.960 nan 0.000 0.216 12 G HA3 -0.320 nan 3.960 nan 0.000 0.216 12 G C 1.650 176.578 174.900 0.048 0.000 1.154 12 G CA 2.328 47.450 45.100 0.038 0.000 0.784 12 G HN 0.226 8.553 8.290 0.061 0.000 0.538 13 C N 1.038 120.380 119.300 0.069 0.000 2.446 13 C HA -0.110 nan 4.460 nan 0.000 0.279 13 C C 1.245 176.248 174.990 0.022 0.000 1.366 13 C CA 1.832 60.873 59.018 0.040 0.000 1.763 13 C CB -1.323 26.440 27.740 0.038 0.000 1.929 13 C HN -0.193 7.990 8.230 0.087 0.100 0.509 14 H N -1.800 117.270 119.070 0.000 0.000 2.261 14 H HA -0.216 nan 4.556 nan 0.000 0.301 14 H C 0.688 176.002 175.328 -0.022 0.000 1.067 14 H CA 3.352 59.394 56.048 -0.009 0.000 1.297 14 H CB 1.267 31.006 29.762 -0.037 0.000 1.377 14 H HN -0.189 8.134 8.280 0.254 0.110 0.492 15 G N -5.970 102.889 108.800 0.099 0.000 4.314 15 G HA2 0.054 nan 3.960 nan 0.000 0.249 15 G HA3 0.054 nan 3.960 nan 0.000 0.249 15 G C -0.907 174.002 174.900 0.016 0.000 3.443 15 G CA 0.195 45.319 45.100 0.040 0.000 0.602 15 G HN 0.041 8.395 8.290 0.106 0.000 0.241 16 A N 3.576 126.405 122.820 0.014 0.000 2.883 16 A HA -0.389 nan 4.320 nan 0.000 0.293 16 A C -0.716 176.865 177.584 -0.005 0.000 1.247 16 A CA 2.596 54.637 52.037 0.006 0.000 1.103 16 A CB -1.311 17.691 19.000 0.004 0.000 0.806 16 A HN 0.113 8.134 8.150 0.025 0.144 0.529 17 D N -7.359 113.030 120.400 -0.019 0.000 2.559 17 D HA -0.029 nan 4.640 nan 0.000 0.431 17 D C 0.672 176.924 176.300 -0.080 0.000 1.221 17 D CA -0.166 53.812 54.000 -0.037 0.000 1.007 17 D CB 0.929 41.715 40.800 -0.022 0.000 1.539 17 D HN -0.025 8.339 8.370 -0.014 -0.003 0.407 18 G N 0.693 109.444 108.800 -0.081 0.000 2.349 18 G HA2 -0.319 nan 3.960 nan 0.000 0.213 18 G HA3 -0.319 nan 3.960 nan 0.000 0.213 18 G C 0.111 174.973 174.900 -0.064 0.000 1.044 18 G CA 0.501 45.513 45.100 -0.148 0.000 0.633 18 G HN 0.477 8.604 8.290 -0.037 0.141 0.506 19 S N 3.814 119.488 115.700 -0.043 0.000 2.699 19 S HA 0.152 nan 4.470 nan 0.000 0.251 19 S C -1.488 173.113 174.600 0.002 0.000 1.179 19 S CA -0.128 58.063 58.200 -0.016 0.000 1.200 19 S CB -1.055 62.133 63.200 -0.019 0.000 0.848 19 S HN -0.092 8.231 8.310 -0.056 -0.047 0.472 20 K N -0.219 120.188 120.400 0.012 0.000 2.578 20 K HA 0.110 nan 4.320 nan 0.000 0.287 20 K C -2.868 173.746 176.600 0.023 0.000 1.010 20 K CA -0.713 55.582 56.287 0.013 0.000 0.889 20 K CB 3.580 36.084 32.500 0.006 0.000 1.514 20 K HN -0.706 7.484 8.250 0.021 0.072 0.424 21 A N 0.477 123.306 122.820 0.014 0.000 2.273 21 A HA 0.456 nan 4.320 nan 0.000 0.315 21 A C -1.916 175.668 177.584 -0.001 0.000 1.256 21 A CA -0.795 51.245 52.037 0.005 0.000 0.851 21 A CB 0.864 19.863 19.000 -0.001 0.000 1.172 21 A HN 0.144 8.300 8.150 0.009 0.000 0.508 22 A N 5.814 128.633 122.820 -0.002 0.000 2.408 22 A HA 0.321 nan 4.320 nan 0.000 0.295 22 A C -0.013 177.565 177.584 -0.010 0.000 1.040 22 A CA -0.400 51.635 52.037 -0.004 0.000 0.707 22 A CB 1.601 20.603 19.000 0.002 0.000 1.235 22 A HN 0.166 8.312 8.150 -0.007 0.000 0.418 23 M N 1.961 121.553 119.600 -0.013 0.000 2.235 23 M HA -0.379 nan 4.480 nan 0.000 0.196 23 M C 0.897 177.185 176.300 -0.020 0.000 0.326 23 M CA 0.747 56.038 55.300 -0.015 0.000 0.385 23 M CB -2.870 29.725 32.600 -0.009 0.000 1.178 23 M HN 0.982 9.325 8.290 -0.021 -0.066 0.920 24 G N -3.553 105.228 108.800 -0.031 0.000 2.453 24 G HA2 0.212 4.175 3.960 0.005 0.000 0.184 24 G HA3 0.212 4.175 3.960 0.005 0.000 0.184 24 G C -1.285 173.564 174.900 -0.086 0.000 1.342 24 G CA 0.331 45.402 45.100 -0.049 0.000 0.771 24 G HN 0.168 nan 8.290 nan 0.000 0.956 25 S N 1.599 117.260 115.700 -0.066 0.000 3.336 25 S HA -0.523 nan 4.470 nan 0.000 0.362 25 S C -0.737 173.816 174.600 -0.078 0.000 0.941 25 S CA 0.412 58.580 58.200 -0.053 0.000 1.297 25 S CB -1.499 61.679 63.200 -0.036 0.000 0.915 25 S HN -0.436 7.749 8.310 -0.052 0.094 0.527 26 A N -0.088 122.660 122.820 -0.121 0.000 2.717 26 A HA 0.134 nan 4.320 nan 0.000 0.262 26 A C -1.421 176.124 177.584 -0.064 0.000 1.483 26 A CA -1.671 50.245 52.037 -0.202 0.000 0.889 26 A CB 1.786 20.421 19.000 -0.608 0.000 1.604 26 A HN -0.025 8.061 8.150 -0.107 0.000 0.523 27 K N 0.032 120.426 120.400 -0.010 0.000 2.339 27 K HA 0.265 nan 4.320 nan 0.000 0.286 27 K C -1.827 174.909 176.600 0.227 0.000 1.050 27 K CA -3.050 53.310 56.287 0.122 0.000 0.956 27 K CB -0.042 32.563 32.500 0.174 0.000 0.990 27 K HN 0.023 8.204 8.250 -0.115 0.000 0.475 28 P HA 0.136 nan 4.420 nan 0.000 0.276 28 P C -1.213 176.133 177.300 0.076 0.000 1.253 28 P CA -0.317 62.842 63.100 0.099 0.000 0.766 28 P CB 0.102 31.834 31.700 0.053 0.000 0.845 29 V N 5.881 125.803 119.914 0.014 0.000 2.387 29 V HA -0.053 nan 4.120 nan 0.000 0.260 29 V C -0.777 175.296 176.094 -0.034 0.000 1.054 29 V CA 0.258 62.533 62.300 -0.042 0.000 0.967 29 V CB -1.058 30.635 31.823 -0.216 0.000 1.036 29 V HN 0.514 8.584 8.190 -0.014 0.112 0.481 30 K N 9.245 129.648 120.400 0.005 0.000 3.461 30 K HA 0.074 nan 4.320 nan 0.000 0.173 30 K C -0.780 175.832 176.600 0.020 0.000 1.017 30 K CA -0.473 55.819 56.287 0.008 0.000 0.848 30 K CB 0.636 33.144 32.500 0.013 0.000 0.733 30 K HN 0.465 8.729 8.250 0.024 0.000 0.475 31 G N 0.451 109.266 108.800 0.025 0.000 2.427 31 G HA2 -0.326 nan 3.960 nan 0.000 0.193 31 G HA3 -0.326 nan 3.960 nan 0.000 0.193 31 G C -0.964 173.962 174.900 0.042 0.000 1.086 31 G CA -0.128 44.991 45.100 0.031 0.000 0.818 31 G HN 0.498 8.685 8.290 0.024 0.117 0.490 32 Q N -0.196 119.635 119.800 0.053 0.000 2.237 32 Q HA 0.353 nan 4.340 nan 0.000 0.219 32 Q C -0.705 175.337 176.000 0.070 0.000 0.999 32 Q CA -0.659 55.184 55.803 0.067 0.000 0.959 32 Q CB 2.509 31.299 28.738 0.086 0.000 1.173 32 Q HN 0.412 8.575 8.270 0.051 0.138 0.527 33 G N -3.921 104.922 108.800 0.073 0.000 2.638 33 G HA2 0.465 nan 3.960 nan 0.000 0.302 33 G HA3 0.465 nan 3.960 nan 0.000 0.302 33 G C -1.312 173.637 174.900 0.082 0.000 1.365 33 G CA -0.691 44.450 45.100 0.068 0.000 0.987 33 G HN -0.251 8.085 8.290 0.076 0.000 0.495 34 A N 4.930 127.799 122.820 0.082 0.000 1.892 34 A HA -0.381 nan 4.320 nan 0.000 0.218 34 A C 1.372 179.026 177.584 0.116 0.000 1.188 34 A CA 3.798 55.891 52.037 0.094 0.000 0.631 34 A CB -0.180 18.859 19.000 0.064 0.000 0.822 34 A HN 0.954 9.149 8.150 0.075 0.000 0.447 35 E N -2.172 118.083 120.200 0.093 0.000 2.216 35 E HA -0.244 nan 4.350 nan 0.000 0.192 35 E C 1.804 178.474 176.600 0.116 0.000 0.988 35 E CA 2.216 58.688 56.400 0.119 0.000 0.834 35 E CB -0.306 29.438 29.700 0.073 0.000 0.772 35 E HN 0.185 8.585 8.360 0.068 0.000 0.479 36 E N 0.800 121.046 120.200 0.077 0.000 2.046 36 E HA -0.234 nan 4.350 nan 0.000 0.190 36 E C 2.245 178.871 176.600 0.044 0.000 0.982 36 E CA 2.771 59.197 56.400 0.043 0.000 0.800 36 E CB -0.061 29.662 29.700 0.037 0.000 0.756 36 E HN -0.567 7.696 8.360 0.077 0.143 0.449 37 L N -0.174 121.102 121.223 0.088 0.000 1.971 37 L HA -0.472 nan 4.340 nan 0.000 0.215 37 L C 1.959 178.886 176.870 0.097 0.000 1.072 37 L CA 3.467 58.372 54.840 0.107 0.000 0.758 37 L CB -0.182 41.962 42.059 0.142 0.000 0.889 37 L HN 0.387 8.674 8.230 0.096 0.000 0.433 38 Y N -1.494 118.816 120.300 0.016 0.000 2.181 38 Y HA -0.532 nan 4.550 nan 0.000 0.288 38 Y C 1.756 177.656 175.900 -0.001 0.000 1.146 38 Y CA 3.376 61.482 58.100 0.010 0.000 1.164 38 Y CB -0.248 38.218 38.460 0.010 0.000 0.982 38 Y HN 0.375 8.695 8.280 0.256 0.114 0.515 39 K N -0.961 119.408 120.400 -0.052 0.000 2.009 39 K HA -0.476 nan 4.320 nan 0.000 0.210 39 K C 2.406 178.888 176.600 -0.196 0.000 1.049 39 K CA 3.865 60.079 56.287 -0.123 0.000 0.929 39 K CB -0.176 32.289 32.500 -0.059 0.000 0.714 39 K HN 0.210 8.397 8.250 0.079 0.110 0.440 40 K N -1.411 118.872 120.400 -0.196 0.000 2.103 40 K HA -0.279 nan 4.320 nan 0.000 0.204 40 K C 2.554 179.134 176.600 -0.034 0.000 1.052 40 K CA 2.979 59.078 56.287 -0.313 0.000 0.945 40 K CB 0.007 32.295 32.500 -0.354 0.000 0.722 40 K HN -0.386 7.786 8.250 -0.129 0.000 0.443 41 M N 0.560 120.145 119.600 -0.025 0.000 2.067 41 M HA -0.407 nan 4.480 nan 0.000 0.260 41 M C 1.504 177.769 176.300 -0.058 0.000 1.069 41 M CA 4.051 59.349 55.300 -0.004 0.000 1.117 41 M CB 0.182 32.746 32.600 -0.061 0.000 1.334 41 M HN 0.475 8.620 8.290 -0.058 0.110 0.407 42 K N -1.712 118.533 120.400 -0.258 0.000 2.103 42 K HA -0.244 nan 4.320 nan 0.000 0.204 42 K C 2.553 179.093 176.600 -0.101 0.000 1.052 42 K CA 2.833 58.961 56.287 -0.265 0.000 0.945 42 K CB 0.002 32.167 32.500 -0.559 0.000 0.722 42 K HN 0.314 8.205 8.250 -0.411 0.113 0.443 43 G N -1.338 107.409 108.800 -0.089 0.000 2.440 43 G HA2 -0.301 nan 3.960 nan 0.000 0.218 43 G HA3 -0.301 nan 3.960 nan 0.000 0.218 43 G C 0.944 175.889 174.900 0.075 0.000 1.154 43 G CA 2.177 47.256 45.100 -0.035 0.000 0.767 43 G HN 0.149 8.239 8.290 -0.155 0.107 0.552 44 Y N 2.995 123.335 120.300 0.066 0.000 2.181 44 Y HA -0.370 nan 4.550 nan 0.000 0.288 44 Y C 2.123 178.042 175.900 0.031 0.000 1.146 44 Y CA 3.102 61.271 58.100 0.115 0.000 1.164 44 Y CB -0.156 38.395 38.460 0.151 0.000 0.982 44 Y HN 0.082 8.418 8.280 0.261 0.101 0.515 45 A N -2.703 120.251 122.820 0.223 0.000 2.066 45 A HA -0.181 nan 4.320 nan 0.000 0.218 45 A C 1.009 178.637 177.584 0.073 0.000 1.157 45 A CA 2.706 54.816 52.037 0.123 0.000 0.670 45 A CB -0.998 18.030 19.000 0.047 0.000 0.804 45 A HN -0.406 7.755 8.150 0.170 0.091 0.453 46 D N -3.759 116.671 120.400 0.050 0.000 2.349 46 D HA -0.038 nan 4.640 nan 0.000 0.214 46 D C 0.825 177.132 176.300 0.012 0.000 1.063 46 D CA 0.267 54.279 54.000 0.020 0.000 0.847 46 D CB -0.057 40.743 40.800 0.000 0.000 0.933 46 D HN -0.773 7.476 8.370 0.056 0.154 0.513 47 G N -1.078 107.731 108.800 0.015 0.000 2.136 47 G HA2 -0.352 nan 3.960 nan 0.000 0.242 47 G HA3 -0.352 nan 3.960 nan 0.000 0.242 47 G C 0.287 175.155 174.900 -0.054 0.000 0.989 47 G CA 0.513 45.596 45.100 -0.028 0.000 0.682 47 G HN -0.326 7.789 8.290 0.053 0.207 0.522 48 S N -1.066 114.614 115.700 -0.034 0.000 2.593 48 S HA 0.188 nan 4.470 nan 0.000 0.236 48 S C -1.611 173.003 174.600 0.023 0.000 0.991 48 S CA -0.415 57.773 58.200 -0.019 0.000 0.963 48 S CB 1.245 64.434 63.200 -0.018 0.000 0.865 48 S HN 0.096 8.271 8.310 -0.012 0.128 0.488 49 Y N -0.924 119.228 120.300 -0.247 0.000 2.571 49 Y HA 0.020 nan 4.550 nan 0.000 0.341 49 Y C -2.618 172.800 175.900 -0.804 0.000 1.076 49 Y CA -0.149 57.736 58.100 -0.359 0.000 1.029 49 Y CB 2.714 41.048 38.460 -0.210 0.000 1.308 49 Y HN -0.857 7.268 8.280 -0.121 0.082 0.461 50 G N 0.178 108.379 108.800 -0.998 0.000 2.441 50 G HA2 0.161 nan 3.960 nan 0.000 0.294 50 G HA3 0.161 nan 3.960 nan 0.000 0.294 50 G C -2.884 171.633 174.900 -0.638 0.000 1.393 50 G CA 0.143 44.640 45.100 -1.005 0.000 0.796 50 G HN -0.129 7.589 8.290 -0.953 0.000 0.494 51 G N -1.747 106.887 108.800 -0.276 0.000 2.512 51 G HA2 -0.119 nan 3.960 nan 0.000 0.181 51 G HA3 -0.119 nan 3.960 nan 0.000 0.181 51 G C -0.830 174.053 174.900 -0.029 0.000 1.173 51 G CA 0.534 45.547 45.100 -0.144 0.000 0.988 51 G HN -0.269 7.925 8.290 -0.160 0.000 0.485 52 E N 0.704 120.900 120.200 -0.007 0.000 2.072 52 E HA -0.123 nan 4.350 nan 0.000 0.190 52 E C 1.901 178.515 176.600 0.024 0.000 0.982 52 E CA 2.124 58.520 56.400 -0.005 0.000 0.803 52 E CB 0.222 29.906 29.700 -0.026 0.000 0.755 52 E HN 0.260 8.609 8.360 -0.019 0.000 0.453 53 R N -0.437 120.096 120.500 0.055 0.000 3.351 53 R HA 0.231 nan 4.340 nan 0.000 0.296 53 R C -0.792 175.542 176.300 0.058 0.000 1.427 53 R CA -1.895 54.207 56.100 0.004 0.000 1.257 53 R CB -2.049 28.197 30.300 -0.090 0.000 1.378 53 R HN 0.086 8.404 8.270 0.080 0.000 0.610 54 K N -0.773 119.710 120.400 0.138 0.000 2.459 54 K HA -0.068 nan 4.320 nan 0.000 0.193 54 K C 0.854 177.551 176.600 0.162 0.000 1.030 54 K CA 2.586 59.027 56.287 0.257 0.000 1.026 54 K CB -0.485 32.082 32.500 0.111 0.000 0.809 54 K HN -0.206 7.973 8.250 0.095 0.128 0.504 55 A N -0.508 122.350 122.820 0.064 0.000 2.063 55 A HA 0.142 nan 4.320 nan 0.000 0.211 55 A C 1.340 178.917 177.584 -0.012 0.000 1.177 55 A CA 1.926 53.980 52.037 0.028 0.000 0.759 55 A CB -0.163 18.843 19.000 0.010 0.000 0.857 55 A HN 0.310 8.433 8.150 0.042 0.052 0.468 56 M N -0.693 118.877 119.600 -0.050 0.000 2.276 56 M HA 0.050 nan 4.480 nan 0.000 0.262 56 M C 2.058 178.259 176.300 -0.165 0.000 1.098 56 M CA 1.955 57.200 55.300 -0.092 0.000 1.167 56 M CB -0.154 32.390 32.600 -0.092 0.000 1.337 56 M HN -0.188 7.898 8.290 -0.036 0.182 0.446 57 M N -0.749 118.679 119.600 -0.286 0.000 2.117 57 M HA -0.313 nan 4.480 nan 0.000 0.262 57 M C 2.077 178.144 176.300 -0.388 0.000 1.065 57 M CA 3.482 58.484 55.300 -0.496 0.000 1.114 57 M CB -1.064 30.858 32.600 -1.128 0.000 1.361 57 M HN 0.664 8.795 8.290 -0.266 0.000 0.408 58 T N 0.214 114.633 114.554 -0.225 0.000 2.635 58 T HA -0.431 nan 4.350 nan 0.000 0.267 58 T C 1.856 176.526 174.700 -0.051 0.000 1.040 58 T CA 4.781 66.870 62.100 -0.018 0.000 1.156 58 T CB -1.060 67.866 68.868 0.098 0.000 0.863 58 T HN 0.304 8.446 8.240 -0.165 0.000 0.430 59 N N 1.645 120.304 118.700 -0.068 0.000 2.106 59 N HA -0.269 nan 4.740 nan 0.000 0.188 59 N C 1.332 176.782 175.510 -0.100 0.000 1.029 59 N CA 2.823 55.838 53.050 -0.059 0.000 0.848 59 N CB -0.219 38.238 38.487 -0.051 0.000 1.007 59 N HN -0.789 7.452 8.380 -0.077 0.093 0.423 60 A N -0.006 122.709 122.820 -0.175 0.000 1.908 60 A HA -0.237 nan 4.320 nan 0.000 0.218 60 A C 1.837 179.202 177.584 -0.365 0.000 1.181 60 A CA 2.972 54.827 52.037 -0.304 0.000 0.627 60 A CB -0.317 18.481 19.000 -0.337 0.000 0.818 60 A HN -0.074 7.972 8.150 -0.173 0.000 0.445 61 V N -1.913 117.858 119.914 -0.238 0.000 2.358 61 V HA -0.291 nan 4.120 nan 0.000 0.246 61 V C 2.519 178.601 176.094 -0.019 0.000 1.047 61 V CA 3.978 66.196 62.300 -0.137 0.000 1.035 61 V CB -0.358 31.404 31.823 -0.103 0.000 0.658 61 V HN 0.012 8.068 8.190 -0.224 0.000 0.452 62 K N -0.002 120.387 120.400 -0.019 0.000 2.148 62 K HA -0.264 nan 4.320 nan 0.000 0.204 62 K C 1.835 178.467 176.600 0.053 0.000 1.050 62 K CA 3.049 59.348 56.287 0.020 0.000 0.942 62 K CB 0.150 32.656 32.500 0.010 0.000 0.724 62 K HN -0.045 8.101 8.250 -0.051 0.073 0.446 63 K N -4.543 115.897 120.400 0.066 0.000 2.404 63 K HA -0.042 nan 4.320 nan 0.000 0.194 63 K C 0.562 177.313 176.600 0.252 0.000 1.023 63 K CA 1.230 57.587 56.287 0.117 0.000 1.094 63 K CB -0.166 32.388 32.500 0.091 0.000 0.841 63 K HN -0.271 7.978 8.250 0.017 0.011 0.523 64 Y N 0.003 120.287 120.300 -0.026 0.000 2.658 64 Y HA 0.117 nan 4.550 nan 0.000 0.276 64 Y C -1.225 174.670 175.900 -0.007 0.000 1.167 64 Y CA -3.058 55.024 58.100 -0.030 0.000 1.230 64 Y CB -0.587 37.839 38.460 -0.057 0.000 1.144 64 Y HN -0.431 7.793 8.280 0.236 0.197 0.529 65 S N 2.025 117.801 115.700 0.126 0.000 3.159 65 S HA -0.375 nan 4.470 nan 0.000 0.375 65 S C 0.918 175.553 174.600 0.059 0.000 1.068 65 S CA 1.941 60.191 58.200 0.082 0.000 1.678 65 S CB -0.734 62.503 63.200 0.061 0.000 1.160 65 S HN -0.047 8.235 8.310 0.124 0.103 0.605 66 D N 3.109 123.572 120.400 0.104 0.000 3.047 66 D HA -0.271 4.371 4.640 0.005 0.000 0.220 66 D C 0.503 176.832 176.300 0.049 0.000 1.189 66 D CA 1.558 55.640 54.000 0.137 0.000 0.899 66 D CB -0.126 40.765 40.800 0.152 0.000 1.104 66 D HN 0.256 nan 8.370 nan 0.000 0.395 67 E N -2.433 117.773 120.200 0.010 0.000 2.102 67 E HA -0.068 nan 4.350 nan 0.000 0.190 67 E C 0.480 177.028 176.600 -0.086 0.000 0.971 67 E CA 1.101 57.474 56.400 -0.045 0.000 0.821 67 E CB 0.378 30.041 29.700 -0.062 0.000 0.777 67 E HN 0.366 8.595 8.360 0.018 0.143 0.460 68 E N -2.405 117.723 120.200 -0.120 0.000 2.389 68 E HA 0.040 nan 4.350 nan 0.000 0.199 68 E C 2.108 178.684 176.600 -0.039 0.000 0.978 68 E CA 1.044 57.303 56.400 -0.234 0.000 0.912 68 E CB 1.165 30.430 29.700 -0.726 0.000 0.907 68 E HN -0.315 7.998 8.360 -0.078 0.000 0.494 69 L N -0.004 121.279 121.223 0.100 0.000 1.988 69 L HA -0.297 nan 4.340 nan 0.000 0.207 69 L C 0.403 177.368 176.870 0.158 0.000 1.071 69 L CA 3.706 58.663 54.840 0.195 0.000 0.744 69 L CB 0.315 42.563 42.059 0.316 0.000 0.893 69 L HN -0.519 7.767 8.230 0.093 0.000 0.433 70 K N -1.254 119.187 120.400 0.069 0.000 2.751 70 K HA -0.130 nan 4.320 nan 0.000 0.252 70 K C -1.349 175.208 176.600 -0.071 0.000 1.277 70 K CA -0.339 55.887 56.287 -0.101 0.000 1.226 70 K CB -1.420 30.884 32.500 -0.326 0.000 1.658 70 K HN -0.296 8.002 8.250 0.080 0.000 0.303 71 A N 1.206 123.994 122.820 -0.052 0.000 1.773 71 A HA 0.147 nan 4.320 nan 0.000 0.210 71 A C 0.367 177.891 177.584 -0.101 0.000 1.775 71 A CA 1.146 53.130 52.037 -0.089 0.000 1.157 71 A CB 1.015 19.935 19.000 -0.134 0.000 1.119 71 A HN 0.483 8.528 8.150 -0.018 0.094 0.501 72 L N 0.420 121.600 121.223 -0.072 0.000 2.007 72 L HA -0.139 nan 4.340 nan 0.000 0.205 72 L C 0.816 177.720 176.870 0.056 0.000 1.073 72 L CA 3.337 58.158 54.840 -0.032 0.000 0.744 72 L CB 0.400 42.418 42.059 -0.069 0.000 0.898 72 L HN -0.464 7.730 8.230 -0.060 0.000 0.435 73 A N -4.595 118.272 122.820 0.078 0.000 3.074 73 A HA -0.108 nan 4.320 nan 0.000 0.251 73 A C -1.393 176.221 177.584 0.050 0.000 1.695 73 A CA 0.828 52.939 52.037 0.122 0.000 1.343 73 A CB -1.958 17.190 19.000 0.246 0.000 1.078 73 A HN 0.157 8.251 8.150 0.070 0.099 0.644 74 D N 0.799 121.231 120.400 0.055 0.000 2.061 74 D HA 0.015 nan 4.640 nan 0.000 0.314 74 D C -0.277 176.102 176.300 0.132 0.000 1.237 74 D CA 1.178 55.203 54.000 0.042 0.000 1.206 74 D CB 0.774 41.574 40.800 -0.001 0.000 1.911 74 D HN -0.060 8.271 8.370 0.090 0.093 0.481 75 Y N -0.334 119.976 120.300 0.016 0.000 2.286 75 Y HA -0.071 nan 4.550 nan 0.000 0.293 75 Y C 0.507 176.426 175.900 0.032 0.000 1.124 75 Y CA 2.549 60.661 58.100 0.021 0.000 1.178 75 Y CB 2.079 40.554 38.460 0.025 0.000 1.010 75 Y HN -0.222 8.035 8.280 0.142 0.108 0.536 76 M N 0.831 120.619 119.600 0.312 0.000 2.923 76 M HA -0.019 nan 4.480 nan 0.000 0.311 76 M C -1.411 174.980 176.300 0.151 0.000 1.376 76 M CA 0.198 55.645 55.300 0.244 0.000 1.468 76 M CB -0.501 32.227 32.600 0.213 0.000 1.151 76 M HN -0.245 8.178 8.290 0.223 0.000 0.517 77 S N 0.489 116.260 115.700 0.118 0.000 2.256 77 S HA 0.167 nan 4.470 nan 0.000 0.210 77 S C -0.932 173.700 174.600 0.054 0.000 1.329 77 S CA 0.013 58.258 58.200 0.074 0.000 1.267 77 S CB 0.229 63.462 63.200 0.056 0.000 1.086 77 S HN -0.097 8.256 8.310 0.124 0.032 0.468 78 K N 0.900 121.340 120.400 0.066 0.000 2.757 78 K HA 0.040 nan 4.320 nan 0.000 0.201 78 K C -1.755 174.870 176.600 0.040 0.000 1.495 78 K CA 0.373 56.683 56.287 0.039 0.000 1.090 78 K CB 1.006 33.525 32.500 0.031 0.000 1.796 78 K HN -0.345 7.909 8.250 0.093 0.052 0.523 79 L N 0.000 121.267 121.223 0.074 0.000 2.949 79 L HA 0.000 nan 4.340 nan 0.000 0.249 79 L CA 0.000 54.866 54.840 0.043 0.000 0.813 79 L CB 0.000 42.074 42.059 0.025 0.000 0.961 79 L HN 0.000 8.288 8.230 0.097 0.000 0.502