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 3f6w_1_B DATA FIRST_RESID -1 DATA SEQUENCE NATKTIHNAR YQALLDLLLE ARSAAGITQK ELAARLGRPQ SFVSKTENAE DATA SEQUENCE RRLDVIEFXD FCRGIGTDPY ALLSKLEAXT PS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 -1 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 -1 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 0 A N 2.278 125.099 122.820 0.001 0.000 1.883 0 A HA -0.188 4.132 4.320 0.000 0.000 0.217 0 A C 2.049 179.640 177.584 0.013 0.000 1.186 0 A CA 2.912 54.953 52.037 0.006 0.000 0.624 0 A CB -1.035 17.967 19.000 0.004 0.000 0.822 0 A HN 0.847 nan 8.150 nan 0.000 0.444 1 T N -1.861 112.698 114.554 0.009 0.000 2.788 1 T HA -0.134 4.216 4.350 0.000 0.000 0.268 1 T C 1.754 176.474 174.700 0.034 0.000 1.044 1 T CA 1.633 63.743 62.100 0.017 0.000 1.139 1 T CB -0.323 68.547 68.868 0.003 0.000 0.867 1 T HN 0.561 nan 8.240 nan 0.000 0.454 2 K N 0.496 120.904 120.400 0.014 0.000 2.167 2 K HA 0.031 4.351 4.320 0.000 0.000 0.203 2 K C 2.631 179.271 176.600 0.067 0.000 1.052 2 K CA 1.312 57.610 56.287 0.019 0.000 0.956 2 K CB -0.405 32.077 32.500 -0.030 0.000 0.735 2 K HN 0.320 nan 8.250 nan 0.000 0.451 3 T N 2.184 116.763 114.554 0.041 0.000 2.684 3 T HA -0.113 4.237 4.350 0.000 0.000 0.267 3 T C 1.944 176.673 174.700 0.049 0.000 1.036 3 T CA 1.183 63.307 62.100 0.040 0.000 1.148 3 T CB -0.172 68.709 68.868 0.021 0.000 0.863 3 T HN 0.132 nan 8.240 nan 0.000 0.436 4 I N 0.437 121.037 120.570 0.049 0.000 2.252 4 I HA -0.193 3.977 4.170 0.000 0.000 0.245 4 I C 2.624 178.776 176.117 0.058 0.000 1.102 4 I CA 1.368 62.693 61.300 0.041 0.000 1.385 4 I CB -0.519 37.501 38.000 0.033 0.000 1.064 4 I HN 0.391 nan 8.210 nan 0.000 0.414 5 H N 1.958 121.026 119.070 -0.003 0.000 2.319 5 H HA -0.185 4.371 4.556 0.000 0.000 0.299 5 H C 1.765 177.109 175.328 0.027 0.000 1.092 5 H CA 2.052 58.101 56.048 0.002 0.000 1.302 5 H CB -0.136 29.616 29.762 -0.017 0.000 1.373 5 H HN 0.293 nan 8.280 nan 0.000 0.497 6 N N 0.831 119.610 118.700 0.131 0.000 2.244 6 N HA -0.072 4.668 4.740 0.000 0.000 0.183 6 N C 2.074 177.588 175.510 0.007 0.000 1.016 6 N CA 1.265 54.365 53.050 0.082 0.000 0.866 6 N CB -0.522 38.036 38.487 0.117 0.000 0.980 6 N HN 0.486 nan 8.380 nan 0.000 0.430 7 A N 1.137 123.954 122.820 -0.006 0.000 1.929 7 A HA -0.030 4.290 4.320 0.000 0.000 0.216 7 A C 2.243 179.793 177.584 -0.057 0.000 1.176 7 A CA 0.904 52.929 52.037 -0.020 0.000 0.628 7 A CB -0.263 18.731 19.000 -0.011 0.000 0.816 7 A HN 0.182 nan 8.150 nan 0.000 0.444 8 R N -2.193 118.254 120.500 -0.089 0.000 2.092 8 R HA -0.103 4.238 4.340 0.000 0.000 0.231 8 R C 2.107 178.309 176.300 -0.164 0.000 1.119 8 R CA 1.569 57.598 56.100 -0.118 0.000 0.970 8 R CB -0.490 29.738 30.300 -0.120 0.000 0.864 8 R HN 0.667 nan 8.270 nan 0.000 0.440 9 Y N 1.709 121.808 120.300 -0.334 0.000 2.181 9 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 9 Y C 2.341 178.131 175.900 -0.184 0.000 1.146 9 Y CA 1.509 59.421 58.100 -0.313 0.000 1.164 9 Y CB 0.067 38.282 38.460 -0.410 0.000 0.982 9 Y HN -0.008 nan 8.280 nan 0.000 0.515 10 Q N 0.067 119.820 119.800 -0.078 0.000 2.050 10 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 10 Q C 2.569 178.479 176.000 -0.150 0.000 0.980 10 Q CA 1.533 57.280 55.803 -0.095 0.000 0.840 10 Q CB -0.896 27.830 28.738 -0.020 0.000 0.898 10 Q HN 0.616 nan 8.270 nan 0.000 0.424 11 A N 0.838 123.580 122.820 -0.131 0.000 1.908 11 A HA -0.180 4.141 4.320 0.000 0.000 0.218 11 A C 2.195 179.691 177.584 -0.147 0.000 1.181 11 A CA 1.392 53.362 52.037 -0.112 0.000 0.627 11 A CB -0.750 18.199 19.000 -0.086 0.000 0.818 11 A HN 0.342 nan 8.150 nan 0.000 0.445 12 L N -0.269 120.816 121.223 -0.230 0.000 2.012 12 L HA -0.167 4.173 4.340 0.000 0.000 0.210 12 L C 2.366 179.088 176.870 -0.247 0.000 1.073 12 L CA 1.740 56.424 54.840 -0.259 0.000 0.748 12 L CB -0.287 41.512 42.059 -0.432 0.000 0.891 12 L HN 0.425 nan 8.230 nan 0.000 0.431 13 L N -0.781 120.227 121.223 -0.359 0.000 2.046 13 L HA -0.227 4.114 4.340 0.000 0.000 0.208 13 L C 2.240 179.033 176.870 -0.129 0.000 1.077 13 L CA 1.372 56.049 54.840 -0.272 0.000 0.747 13 L CB -0.877 41.014 42.059 -0.279 0.000 0.896 13 L HN 0.335 nan 8.230 nan 0.000 0.432 14 D N 0.177 120.512 120.400 -0.108 0.000 2.123 14 D HA -0.171 4.469 4.640 0.000 0.000 0.196 14 D C 2.366 178.646 176.300 -0.032 0.000 0.992 14 D CA 1.169 55.136 54.000 -0.056 0.000 0.833 14 D CB -0.209 40.560 40.800 -0.051 0.000 0.954 14 D HN 0.264 nan 8.370 nan 0.000 0.455 15 L N 0.054 121.256 121.223 -0.036 0.000 2.093 15 L HA -0.097 4.243 4.340 0.000 0.000 0.208 15 L C 2.495 179.379 176.870 0.023 0.000 1.085 15 L CA 0.523 55.361 54.840 -0.004 0.000 0.755 15 L CB -0.287 41.773 42.059 0.002 0.000 0.904 15 L HN 0.039 nan 8.230 nan 0.000 0.435 16 L N -0.750 120.489 121.223 0.025 0.000 2.093 16 L HA -0.227 4.113 4.340 0.000 0.000 0.208 16 L C 2.508 179.436 176.870 0.097 0.000 1.085 16 L CA 0.748 55.640 54.840 0.086 0.000 0.755 16 L CB -0.348 41.758 42.059 0.079 0.000 0.904 16 L HN 0.251 nan 8.230 nan 0.000 0.435 17 L N 0.022 121.276 121.223 0.051 0.000 2.056 17 L HA -0.198 4.142 4.340 0.000 0.000 0.207 17 L C 2.441 179.331 176.870 0.034 0.000 1.078 17 L CA 1.719 56.589 54.840 0.050 0.000 0.749 17 L CB -0.517 41.555 42.059 0.022 0.000 0.901 17 L HN 0.244 nan 8.230 nan 0.000 0.433 18 E N -0.545 119.668 120.200 0.021 0.000 2.097 18 E HA -0.296 4.054 4.350 0.000 0.000 0.196 18 E C 2.035 178.646 176.600 0.019 0.000 1.000 18 E CA 1.474 57.884 56.400 0.015 0.000 0.804 18 E CB -0.178 29.528 29.700 0.010 0.000 0.740 18 E HN 0.639 nan 8.360 nan 0.000 0.454 19 A N 1.090 123.927 122.820 0.028 0.000 1.872 19 A HA -0.159 4.162 4.320 0.000 0.000 0.214 19 A C 2.181 179.774 177.584 0.014 0.000 1.187 19 A CA 1.475 53.526 52.037 0.023 0.000 0.614 19 A CB -0.528 18.490 19.000 0.031 0.000 0.826 19 A HN 0.240 nan 8.150 nan 0.000 0.442 20 R N -0.334 120.182 120.500 0.025 0.000 2.081 20 R HA -0.131 4.209 4.340 0.000 0.000 0.235 20 R C 2.470 178.770 176.300 -0.001 0.000 1.131 20 R CA 1.873 57.974 56.100 0.002 0.000 0.960 20 R CB -0.351 29.959 30.300 0.015 0.000 0.856 20 R HN 0.500 nan 8.270 nan 0.000 0.436 21 S N -0.243 115.463 115.700 0.009 0.000 2.356 21 S HA -0.122 4.348 4.470 0.000 0.000 0.223 21 S C 2.013 176.613 174.600 0.001 0.000 1.032 21 S CA 1.233 59.436 58.200 0.005 0.000 1.005 21 S CB -0.278 62.927 63.200 0.008 0.000 0.867 21 S HN 0.536 nan 8.310 nan 0.000 0.449 22 A N 1.342 124.163 122.820 0.002 0.000 1.940 22 A HA 0.162 4.482 4.320 0.000 0.000 0.219 22 A C 2.416 179.997 177.584 -0.005 0.000 1.176 22 A CA 1.875 53.912 52.037 0.000 0.000 0.631 22 A CB -1.330 17.672 19.000 0.003 0.000 0.814 22 A HN 0.842 nan 8.150 nan 0.000 0.446 23 A N -1.740 121.075 122.820 -0.009 0.000 2.121 23 A HA 0.333 4.653 4.320 0.000 0.000 0.218 23 A C 1.990 179.565 177.584 -0.016 0.000 1.154 23 A CA 1.459 53.486 52.037 -0.016 0.000 0.679 23 A CB -1.078 17.907 19.000 -0.026 0.000 0.795 23 A HN 1.990 nan 8.150 nan 0.000 0.458 24 G N -0.642 108.151 108.800 -0.013 0.000 2.147 24 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 24 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 24 G C 0.194 175.085 174.900 -0.016 0.000 1.005 24 G CA 0.436 45.529 45.100 -0.012 0.000 0.713 24 G HN 1.429 nan 8.290 nan 0.000 0.515 25 I N -1.339 119.218 120.570 -0.022 0.000 2.648 25 I HA 0.850 5.020 4.170 0.000 0.000 0.304 25 I C 0.702 176.805 176.117 -0.023 0.000 1.009 25 I CA -0.440 60.843 61.300 -0.027 0.000 1.114 25 I CB 1.869 39.844 38.000 -0.042 0.000 1.293 25 I HN 0.207 nan 8.210 nan 0.000 0.449 26 T N 1.029 115.571 114.554 -0.020 0.000 2.788 26 T HA 0.241 4.591 4.350 0.000 0.000 0.280 26 T C 0.793 175.483 174.700 -0.016 0.000 0.984 26 T CA -0.210 61.883 62.100 -0.012 0.000 0.972 26 T CB 1.252 70.116 68.868 -0.006 0.000 1.039 26 T HN 0.802 nan 8.240 nan 0.000 0.530 27 Q N 0.072 119.872 119.800 -0.000 0.000 2.084 27 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 27 Q C 2.440 178.444 176.000 0.006 0.000 0.978 27 Q CA 1.465 57.274 55.803 0.009 0.000 0.844 27 Q CB -0.189 28.568 28.738 0.033 0.000 0.898 27 Q HN 0.662 nan 8.270 nan 0.000 0.426 28 K N 0.399 120.803 120.400 0.008 0.000 2.097 28 K HA -0.163 4.157 4.320 0.000 0.000 0.206 28 K C 2.055 178.650 176.600 -0.008 0.000 1.049 28 K CA 0.837 57.129 56.287 0.007 0.000 0.933 28 K CB 0.029 32.533 32.500 0.006 0.000 0.717 28 K HN 0.144 nan 8.250 nan 0.000 0.442 29 E N 1.027 121.215 120.200 -0.019 0.000 2.072 29 E HA -0.155 4.195 4.350 0.000 0.000 0.191 29 E C 2.012 178.581 176.600 -0.051 0.000 0.985 29 E CA 0.736 57.117 56.400 -0.031 0.000 0.801 29 E CB -0.059 29.621 29.700 -0.032 0.000 0.750 29 E HN 0.102 nan 8.360 nan 0.000 0.452 30 L N 0.989 122.169 121.223 -0.072 0.000 2.046 30 L HA -0.104 4.236 4.340 0.000 0.000 0.208 30 L C 2.231 179.044 176.870 -0.095 0.000 1.077 30 L CA 2.214 56.977 54.840 -0.128 0.000 0.747 30 L CB -0.924 41.007 42.059 -0.214 0.000 0.896 30 L HN 0.051 nan 8.230 nan 0.000 0.432 31 A N -0.407 122.393 122.820 -0.034 0.000 1.883 31 A HA -0.142 4.178 4.320 0.000 0.000 0.217 31 A C 2.471 180.041 177.584 -0.024 0.000 1.186 31 A CA 2.028 54.071 52.037 0.009 0.000 0.624 31 A CB -1.234 17.796 19.000 0.049 0.000 0.822 31 A HN 0.587 nan 8.150 nan 0.000 0.444 32 A N -0.210 122.594 122.820 -0.028 0.000 1.902 32 A HA -0.174 4.146 4.320 0.000 0.000 0.217 32 A C 2.216 179.772 177.584 -0.045 0.000 1.181 32 A CA 1.543 53.561 52.037 -0.032 0.000 0.623 32 A CB -0.476 18.509 19.000 -0.025 0.000 0.818 32 A HN 0.571 nan 8.150 nan 0.000 0.443 33 R N -0.609 119.857 120.500 -0.057 0.000 2.120 33 R HA -0.001 4.339 4.340 0.000 0.000 0.234 33 R C 1.698 177.955 176.300 -0.072 0.000 1.123 33 R CA 1.299 57.360 56.100 -0.065 0.000 0.975 33 R CB -0.399 29.853 30.300 -0.079 0.000 0.866 33 R HN 0.503 nan 8.270 nan 0.000 0.446 34 L N -0.742 120.432 121.223 -0.083 0.000 2.418 34 L HA 0.163 4.503 4.340 0.000 0.000 0.218 34 L C 1.148 177.952 176.870 -0.110 0.000 1.125 34 L CA 0.450 55.230 54.840 -0.100 0.000 0.835 34 L CB -0.013 41.978 42.059 -0.112 0.000 0.953 34 L HN 0.425 nan 8.230 nan 0.000 0.454 35 G N 1.190 109.940 108.800 -0.084 0.000 2.198 35 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 35 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 35 G C 0.148 174.988 174.900 -0.099 0.000 1.042 35 G CA 0.073 45.126 45.100 -0.078 0.000 0.791 35 G HN 0.382 nan 8.290 nan 0.000 0.502 36 R N -0.506 119.930 120.500 -0.106 0.000 2.892 36 R HA 0.585 4.926 4.340 0.000 0.000 0.265 36 R C -2.621 173.675 176.300 -0.005 0.000 1.025 36 R CA -2.110 53.923 56.100 -0.113 0.000 0.982 36 R CB 1.342 31.455 30.300 -0.311 0.000 1.185 36 R HN 0.049 nan 8.270 nan 0.000 0.484 37 P HA -0.033 nan 4.420 nan 0.000 0.272 37 P C -0.047 177.325 177.300 0.120 0.000 1.223 37 P CA -0.178 62.964 63.100 0.070 0.000 0.784 37 P CB 0.634 32.382 31.700 0.078 0.000 0.923 38 Q N 1.595 121.448 119.800 0.089 0.000 2.197 38 Q HA -0.211 4.130 4.340 0.000 0.000 0.207 38 Q C 1.651 177.725 176.000 0.124 0.000 0.984 38 Q CA 2.292 58.153 55.803 0.097 0.000 0.869 38 Q CB -0.285 28.489 28.738 0.059 0.000 0.906 38 Q HN 0.591 nan 8.270 nan 0.000 0.426 39 S N -0.224 115.546 115.700 0.117 0.000 2.400 39 S HA -0.198 4.272 4.470 0.000 0.000 0.232 39 S C 1.652 176.341 174.600 0.149 0.000 1.025 39 S CA 1.050 59.316 58.200 0.109 0.000 0.993 39 S CB -0.817 62.438 63.200 0.090 0.000 0.808 39 S HN 0.546 nan 8.310 nan 0.000 0.478 40 F N 2.736 122.726 119.950 0.067 0.000 2.095 40 F HA -0.093 4.434 4.527 0.000 0.000 0.298 40 F C 2.185 178.075 175.800 0.150 0.000 1.104 40 F CA 1.564 59.621 58.000 0.096 0.000 1.232 40 F CB -0.506 38.551 39.000 0.095 0.000 0.987 40 F HN 0.079 nan 8.300 nan 0.000 0.475 41 V N 0.326 120.377 119.914 0.228 0.000 2.307 41 V HA -0.264 3.856 4.120 0.000 0.000 0.245 41 V C 2.645 178.794 176.094 0.092 0.000 1.045 41 V CA 1.931 64.349 62.300 0.197 0.000 1.024 41 V CB -1.068 30.870 31.823 0.192 0.000 0.651 41 V HN 0.577 nan 8.190 nan 0.000 0.449 42 S N 0.101 115.842 115.700 0.068 0.000 2.383 42 S HA -0.202 4.268 4.470 0.000 0.000 0.227 42 S C 1.942 176.545 174.600 0.005 0.000 1.026 42 S CA 1.258 59.483 58.200 0.041 0.000 0.981 42 S CB -0.417 62.808 63.200 0.041 0.000 0.818 42 S HN 0.590 nan 8.310 nan 0.000 0.472 43 K N 0.697 121.086 120.400 -0.019 0.000 2.148 43 K HA 0.004 4.325 4.320 0.000 0.000 0.204 43 K C 2.284 178.828 176.600 -0.094 0.000 1.050 43 K CA 1.467 57.728 56.287 -0.043 0.000 0.942 43 K CB -0.501 31.978 32.500 -0.035 0.000 0.724 43 K HN 0.403 nan 8.250 nan 0.000 0.446 44 T N 1.534 115.979 114.554 -0.183 0.000 2.708 44 T HA -0.143 4.208 4.350 0.000 0.000 0.266 44 T C 1.569 176.179 174.700 -0.149 0.000 1.037 44 T CA 1.397 63.344 62.100 -0.255 0.000 1.146 44 T CB -0.112 68.472 68.868 -0.474 0.000 0.865 44 T HN 0.333 nan 8.240 nan 0.000 0.435 45 E N 0.952 121.110 120.200 -0.069 0.000 2.152 45 E HA -0.043 4.307 4.350 0.000 0.000 0.192 45 E C 1.762 178.348 176.600 -0.023 0.000 0.983 45 E CA 0.600 56.982 56.400 -0.031 0.000 0.818 45 E CB -0.065 29.658 29.700 0.038 0.000 0.758 45 E HN 0.342 nan 8.360 nan 0.000 0.467 46 N N 0.243 118.934 118.700 -0.015 0.000 2.461 46 N HA 0.038 4.778 4.740 0.000 0.000 0.188 46 N C 0.464 175.975 175.510 0.001 0.000 1.134 46 N CA 0.820 53.867 53.050 -0.004 0.000 0.878 46 N CB 0.710 39.197 38.487 -0.001 0.000 0.972 46 N HN 0.110 nan 8.380 nan 0.000 0.456 47 A N 0.376 123.198 122.820 0.005 0.000 2.860 47 A HA -0.257 4.064 4.320 0.000 0.000 0.267 47 A C 1.105 178.697 177.584 0.013 0.000 1.421 47 A CA 1.316 53.378 52.037 0.042 0.000 0.831 47 A CB -2.225 16.816 19.000 0.068 0.000 1.041 47 A HN 0.514 nan 8.150 nan 0.000 0.623 48 E N -1.066 119.130 120.200 -0.007 0.000 2.447 48 E HA 0.086 4.436 4.350 0.000 0.000 0.195 48 E C 0.911 177.497 176.600 -0.023 0.000 1.028 48 E CA 0.599 56.992 56.400 -0.012 0.000 0.876 48 E CB 0.311 30.006 29.700 -0.008 0.000 0.885 48 E HN 0.632 nan 8.360 nan 0.000 0.500 49 R N 1.199 121.676 120.500 -0.039 0.000 2.514 49 R HA 0.281 4.621 4.340 0.000 0.000 0.296 49 R C -1.239 175.026 176.300 -0.058 0.000 1.012 49 R CA -0.646 55.424 56.100 -0.051 0.000 0.897 49 R CB 1.405 31.664 30.300 -0.069 0.000 1.184 49 R HN -0.102 nan 8.270 nan 0.000 0.440 50 R N 4.649 125.111 120.500 -0.063 0.000 2.390 50 R HA 0.268 4.608 4.340 0.000 0.000 0.291 50 R C -0.526 175.768 176.300 -0.009 0.000 1.070 50 R CA -0.331 55.714 56.100 -0.093 0.000 1.014 50 R CB 0.679 30.840 30.300 -0.232 0.000 1.007 50 R HN 0.543 nan 8.270 nan 0.000 0.466 51 L N 4.458 125.739 121.223 0.096 0.000 2.380 51 L HA 0.137 4.478 4.340 0.000 0.000 0.273 51 L C 0.240 177.190 176.870 0.133 0.000 1.138 51 L CA -0.402 54.507 54.840 0.116 0.000 0.832 51 L CB 0.955 43.089 42.059 0.124 0.000 1.124 51 L HN 0.789 nan 8.230 nan 0.000 0.454 52 D N 1.718 122.201 120.400 0.139 0.000 2.411 52 D HA 0.042 4.682 4.640 0.000 0.000 0.251 52 D C 0.885 177.278 176.300 0.154 0.000 1.201 52 D CA -0.602 53.468 54.000 0.115 0.000 0.996 52 D CB 1.029 41.884 40.800 0.092 0.000 1.101 52 D HN 0.180 nan 8.370 nan 0.000 0.504 53 V N 0.504 120.489 119.914 0.118 0.000 2.332 53 V HA -0.211 3.909 4.120 0.000 0.000 0.248 53 V C 1.862 178.073 176.094 0.195 0.000 1.055 53 V CA 1.495 63.878 62.300 0.139 0.000 1.038 53 V CB -0.659 31.212 31.823 0.081 0.000 0.651 53 V HN 0.566 nan 8.190 nan 0.000 0.450 54 I N 0.372 121.029 120.570 0.145 0.000 2.179 54 I HA -0.207 3.963 4.170 0.000 0.000 0.242 54 I C 2.579 178.789 176.117 0.155 0.000 1.088 54 I CA 2.001 63.377 61.300 0.127 0.000 1.357 54 I CB -1.627 36.427 38.000 0.090 0.000 1.051 54 I HN 0.472 nan 8.210 nan 0.000 0.409 55 E N 0.094 120.412 120.200 0.196 0.000 2.118 55 E HA -0.211 4.139 4.350 0.000 0.000 0.195 55 E C 1.046 177.827 176.600 0.303 0.000 0.992 55 E CA 0.709 57.275 56.400 0.276 0.000 0.804 55 E CB -0.262 29.660 29.700 0.369 0.000 0.741 55 E HN 0.330 nan 8.360 nan 0.000 0.458 59 F N 1.983 121.892 119.950 -0.068 0.000 2.102 59 F HA -0.200 4.327 4.527 0.000 0.000 0.298 59 F C 2.270 177.980 175.800 -0.149 0.000 1.105 59 F CA 1.883 59.857 58.000 -0.044 0.000 1.239 59 F CB 0.043 39.036 39.000 -0.012 0.000 0.991 59 F HN 0.099 nan 8.300 nan 0.000 0.474 60 C N 0.674 119.919 119.300 -0.092 0.000 2.413 60 C HA -0.199 4.261 4.460 0.000 0.000 0.277 60 C C 2.785 177.697 174.990 -0.130 0.000 1.228 60 C CA 0.925 59.832 59.018 -0.184 0.000 1.731 60 C CB -1.143 26.360 27.740 -0.395 0.000 2.042 60 C HN 0.394 nan 8.230 nan 0.000 0.468 61 R N 0.918 121.346 120.500 -0.119 0.000 2.091 61 R HA -0.062 4.278 4.340 0.000 0.000 0.238 61 R C 2.398 178.647 176.300 -0.085 0.000 1.136 61 R CA 1.689 57.742 56.100 -0.079 0.000 0.959 61 R CB -1.732 28.535 30.300 -0.055 0.000 0.856 61 R HN 0.633 nan 8.270 nan 0.000 0.437 62 G N 1.033 109.765 108.800 -0.114 0.000 2.440 62 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 62 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 62 G C 1.625 176.436 174.900 -0.149 0.000 1.154 62 G CA 0.646 45.661 45.100 -0.141 0.000 0.767 62 G HN 0.279 nan 8.290 nan 0.000 0.552 63 I N 0.557 121.024 120.570 -0.173 0.000 2.394 63 I HA 0.067 4.237 4.170 0.000 0.000 0.251 63 I C 2.165 178.236 176.117 -0.077 0.000 1.136 63 I CA 1.118 62.342 61.300 -0.128 0.000 1.425 63 I CB -0.026 37.910 38.000 -0.106 0.000 1.079 63 I HN 0.396 nan 8.210 nan 0.000 0.425 64 G N 0.668 109.428 108.800 -0.068 0.000 2.138 64 G HA2 -0.207 3.753 3.960 0.000 0.000 0.193 64 G HA3 -0.207 3.753 3.960 0.000 0.000 0.193 64 G C 0.375 175.258 174.900 -0.029 0.000 0.998 64 G CA 0.157 45.231 45.100 -0.043 0.000 0.668 64 G HN 0.316 nan 8.290 nan 0.000 0.516 65 T N 0.101 114.634 114.554 -0.036 0.000 2.925 65 T HA 0.504 4.854 4.350 0.000 0.000 0.285 65 T C -0.541 174.147 174.700 -0.021 0.000 1.021 65 T CA -0.003 62.085 62.100 -0.019 0.000 1.042 65 T CB 1.432 70.292 68.868 -0.012 0.000 1.037 65 T HN 0.182 nan 8.240 nan 0.000 0.481 66 D N 3.484 123.892 120.400 0.014 0.000 2.325 66 D HA 0.267 4.907 4.640 0.000 0.000 0.251 66 D C -1.518 174.797 176.300 0.026 0.000 1.196 66 D CA -2.190 51.839 54.000 0.048 0.000 0.866 66 D CB 1.695 42.551 40.800 0.093 0.000 1.101 66 D HN 0.210 nan 8.370 nan 0.000 0.476 67 P HA -0.114 nan 4.420 nan 0.000 0.217 67 P C 0.913 178.189 177.300 -0.040 0.000 1.151 67 P CA 1.046 64.057 63.100 -0.148 0.000 0.828 67 P CB 0.018 31.495 31.700 -0.370 0.000 0.788 68 Y N 0.390 120.749 120.300 0.098 0.000 2.200 68 Y HA -0.057 4.493 4.550 0.000 0.000 0.290 68 Y C 2.719 178.664 175.900 0.075 0.000 1.137 68 Y CA 1.242 59.397 58.100 0.091 0.000 1.163 68 Y CB -1.556 36.940 38.460 0.061 0.000 0.988 68 Y HN -0.079 nan 8.280 nan 0.000 0.518 69 A N -0.058 122.886 122.820 0.206 0.000 1.930 69 A HA -0.130 4.190 4.320 0.000 0.000 0.217 69 A C 2.251 179.895 177.584 0.100 0.000 1.175 69 A CA 1.331 53.444 52.037 0.127 0.000 0.627 69 A CB -1.003 18.055 19.000 0.096 0.000 0.815 69 A HN 0.528 nan 8.150 nan 0.000 0.443 70 L N -0.404 120.883 121.223 0.106 0.000 2.027 70 L HA -0.127 4.213 4.340 0.000 0.000 0.206 70 L C 2.394 179.327 176.870 0.105 0.000 1.074 70 L CA 1.339 56.244 54.840 0.107 0.000 0.745 70 L CB -0.257 41.888 42.059 0.143 0.000 0.898 70 L HN 0.409 nan 8.230 nan 0.000 0.433 71 L N -0.836 120.464 121.223 0.129 0.000 2.042 71 L HA -0.240 4.100 4.340 0.000 0.000 0.210 71 L C 2.623 179.522 176.870 0.048 0.000 1.076 71 L CA 1.416 56.293 54.840 0.063 0.000 0.749 71 L CB -0.635 41.459 42.059 0.059 0.000 0.893 71 L HN 0.263 nan 8.230 nan 0.000 0.432 72 S N -0.375 115.369 115.700 0.073 0.000 2.356 72 S HA -0.227 4.243 4.470 0.000 0.000 0.223 72 S C 1.972 176.594 174.600 0.036 0.000 1.032 72 S CA 1.415 59.649 58.200 0.056 0.000 1.005 72 S CB -0.150 63.090 63.200 0.068 0.000 0.867 72 S HN 0.278 nan 8.310 nan 0.000 0.449 73 K N 0.714 121.137 120.400 0.038 0.000 2.032 73 K HA -0.118 4.202 4.320 0.000 0.000 0.209 73 K C 2.085 178.691 176.600 0.010 0.000 1.048 73 K CA 1.208 57.509 56.287 0.024 0.000 0.927 73 K CB -0.366 32.150 32.500 0.028 0.000 0.712 73 K HN 0.198 nan 8.250 nan 0.000 0.441 74 L N 1.589 122.814 121.223 0.004 0.000 1.989 74 L HA -0.187 4.153 4.340 0.000 0.000 0.211 74 L C 1.892 178.750 176.870 -0.019 0.000 1.071 74 L CA 1.892 56.719 54.840 -0.020 0.000 0.749 74 L CB -0.435 41.596 42.059 -0.046 0.000 0.890 74 L HN 0.230 nan 8.230 nan 0.000 0.431 75 E N 0.121 120.314 120.200 -0.011 0.000 2.160 75 E HA -0.119 4.231 4.350 0.000 0.000 0.195 75 E C 1.123 177.721 176.600 -0.002 0.000 0.991 75 E CA 0.646 57.041 56.400 -0.008 0.000 0.810 75 E CB -0.209 29.492 29.700 0.002 0.000 0.742 75 E HN 0.650 nan 8.360 nan 0.000 0.466 79 P HA -0.103 nan 4.420 nan 0.000 0.217 79 P C 1.018 178.320 177.300 0.002 0.000 1.148 79 P CA 1.408 64.509 63.100 0.002 0.000 0.834 79 P CB 0.085 31.786 31.700 0.002 0.000 0.783 80 S N 0.000 115.700 115.700 0.001 0.000 2.498 80 S HA 0.000 4.470 4.470 0.000 0.000 0.327 80 S CA 0.000 58.201 58.200 0.001 0.000 1.107 80 S CB 0.000 63.201 63.200 0.001 0.000 0.593 80 S HN 0.000 nan 8.310 nan 0.000 0.517