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 2q9l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLSELQSHI KEFDYAPEQS EHYFFKLIEE VGELSESIRK GKSGQPTLDE DATA SEQUENCE LKGSVAEELY DVLYYVCALA NIHGVNLEKT HELKEVLNKV 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 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.645 32.600 0.074 0.000 1.302 2 K N 2.093 122.498 120.400 0.010 0.000 2.270 2 K HA 0.316 4.637 4.320 0.001 0.000 0.276 2 K C 0.909 177.491 176.600 -0.030 0.000 1.023 2 K CA -0.408 55.868 56.287 -0.018 0.000 0.955 2 K CB 0.930 33.412 32.500 -0.030 0.000 0.975 2 K HN 0.744 nan 8.250 nan 0.000 0.471 3 L N 3.006 124.203 121.223 -0.043 0.000 2.046 3 L HA -0.159 4.182 4.340 0.001 0.000 0.208 3 L C 1.806 178.638 176.870 -0.064 0.000 1.077 3 L CA 1.890 56.699 54.840 -0.051 0.000 0.747 3 L CB -0.524 41.491 42.059 -0.072 0.000 0.896 3 L HN 0.707 nan 8.230 nan 0.000 0.432 4 S N -0.718 114.939 115.700 -0.071 0.000 2.399 4 S HA -0.168 4.303 4.470 0.001 0.000 0.231 4 S C 1.798 176.316 174.600 -0.136 0.000 1.022 4 S CA 1.358 59.504 58.200 -0.089 0.000 0.983 4 S CB -0.183 62.971 63.200 -0.077 0.000 0.803 4 S HN 0.564 nan 8.310 nan 0.000 0.480 5 E N 0.368 120.476 120.200 -0.153 0.000 2.072 5 E HA -0.092 4.259 4.350 0.001 0.000 0.190 5 E C 2.035 178.455 176.600 -0.300 0.000 0.982 5 E CA 0.690 56.915 56.400 -0.291 0.000 0.803 5 E CB -0.183 29.379 29.700 -0.230 0.000 0.755 5 E HN 0.231 nan 8.360 nan 0.000 0.453 6 L N 1.595 122.769 121.223 -0.082 0.000 1.990 6 L HA -0.275 4.066 4.340 0.001 0.000 0.213 6 L C 2.346 179.193 176.870 -0.039 0.000 1.072 6 L CA 1.912 56.766 54.840 0.023 0.000 0.755 6 L CB -0.568 41.514 42.059 0.040 0.000 0.889 6 L HN 0.115 nan 8.230 nan 0.000 0.432 7 Q N -1.339 118.405 119.800 -0.094 0.000 2.061 7 Q HA -0.243 4.098 4.340 0.001 0.000 0.204 7 Q C 2.404 178.322 176.000 -0.137 0.000 0.984 7 Q CA 2.247 57.976 55.803 -0.123 0.000 0.846 7 Q CB -0.199 28.472 28.738 -0.111 0.000 0.902 7 Q HN 0.672 nan 8.270 nan 0.000 0.421 8 S N -1.020 114.582 115.700 -0.162 0.000 2.383 8 S HA -0.186 4.285 4.470 0.001 0.000 0.227 8 S C 1.496 176.020 174.600 -0.126 0.000 1.026 8 S CA 1.317 59.406 58.200 -0.185 0.000 0.981 8 S CB -0.301 62.765 63.200 -0.223 0.000 0.818 8 S HN 0.544 nan 8.310 nan 0.000 0.472 9 H N 0.236 119.274 119.070 -0.054 0.000 2.357 9 H HA 0.129 4.685 4.556 0.001 0.000 0.301 9 H C 2.079 177.426 175.328 0.033 0.000 1.082 9 H CA 1.615 57.667 56.048 0.006 0.000 1.342 9 H CB -0.082 29.732 29.762 0.087 0.000 1.389 9 H HN 0.370 nan 8.280 nan 0.000 0.511 10 I N 0.794 121.424 120.570 0.100 0.000 2.226 10 I HA -0.259 3.912 4.170 0.001 0.000 0.245 10 I C 2.474 178.592 176.117 0.001 0.000 1.100 10 I CA 1.227 62.523 61.300 -0.007 0.000 1.374 10 I CB -0.150 37.660 38.000 -0.318 0.000 1.057 10 I HN 0.189 nan 8.210 nan 0.000 0.413 11 K N 1.132 121.490 120.400 -0.070 0.000 2.147 11 K HA -0.210 4.111 4.320 0.001 0.000 0.205 11 K C 1.923 178.461 176.600 -0.104 0.000 1.049 11 K CA 1.373 57.598 56.287 -0.103 0.000 0.936 11 K CB 0.034 32.370 32.500 -0.273 0.000 0.722 11 K HN 0.313 nan 8.250 nan 0.000 0.446 12 E N -0.760 119.330 120.200 -0.183 0.000 2.051 12 E HA -0.164 4.187 4.350 0.001 0.000 0.192 12 E C 1.150 177.486 176.600 -0.440 0.000 0.991 12 E CA 1.383 57.532 56.400 -0.418 0.000 0.799 12 E CB 0.031 29.296 29.700 -0.726 0.000 0.748 12 E HN 0.318 nan 8.360 nan 0.000 0.449 13 F N -0.790 119.225 119.950 0.109 0.000 2.678 13 F HA 0.212 4.739 4.527 0.001 0.000 0.305 13 F C 0.213 176.118 175.800 0.176 0.000 1.090 13 F CA -0.125 57.951 58.000 0.127 0.000 1.272 13 F CB 0.883 39.954 39.000 0.118 0.000 1.060 13 F HN -0.205 nan 8.300 nan 0.000 0.576 14 D N -0.327 120.265 120.400 0.320 0.000 2.527 14 D HA 0.109 4.750 4.640 0.001 0.000 0.242 14 D C -1.828 174.694 176.300 0.370 0.000 1.285 14 D CA -0.130 54.092 54.000 0.369 0.000 0.886 14 D CB 0.113 41.199 40.800 0.475 0.000 1.402 14 D HN 0.040 nan 8.370 nan 0.000 0.528 15 Y N 1.852 122.251 120.300 0.165 0.000 2.344 15 Y HA 0.621 5.173 4.550 0.003 0.000 0.328 15 Y C -1.541 174.438 175.900 0.132 0.000 1.067 15 Y CA -0.865 57.288 58.100 0.089 0.000 1.247 15 Y CB 1.301 39.756 38.460 -0.008 0.000 1.113 15 Y HN 0.298 nan 8.280 nan 0.000 0.465 16 A N 8.360 131.137 122.820 -0.071 0.000 2.709 16 A HA 0.481 4.802 4.320 0.001 0.000 0.332 16 A C -2.349 175.127 177.584 -0.180 0.000 1.241 16 A CA -1.437 50.540 52.037 -0.100 0.000 0.782 16 A CB 0.522 19.552 19.000 0.049 0.000 1.109 16 A HN 0.530 nan 8.150 nan 0.000 0.472 17 P HA -0.127 nan 4.420 nan 0.000 0.223 17 P C 0.595 177.801 177.300 -0.158 0.000 1.151 17 P CA 1.095 63.964 63.100 -0.384 0.000 0.787 17 P CB 0.301 31.736 31.700 -0.441 0.000 0.788 18 E N -0.244 119.895 120.200 -0.102 0.000 2.494 18 E HA -0.005 4.346 4.350 0.001 0.000 0.193 18 E C 0.570 177.168 176.600 -0.003 0.000 1.074 18 E CA 0.239 56.612 56.400 -0.045 0.000 0.867 18 E CB -0.108 29.570 29.700 -0.037 0.000 0.924 18 E HN 0.497 nan 8.360 nan 0.000 0.502 19 Q N 0.171 119.995 119.800 0.039 0.000 2.318 19 Q HA 0.099 4.440 4.340 0.001 0.000 0.371 19 Q C 0.972 177.106 176.000 0.224 0.000 0.896 19 Q CA -0.116 55.745 55.803 0.097 0.000 1.134 19 Q CB 1.061 29.816 28.738 0.030 0.000 1.329 19 Q HN 0.134 nan 8.270 nan 0.000 0.413 20 S N -0.321 115.467 115.700 0.146 0.000 2.419 20 S HA -0.172 4.299 4.470 0.001 0.000 0.233 20 S C 1.547 176.262 174.600 0.191 0.000 1.016 20 S CA 0.905 59.209 58.200 0.173 0.000 0.974 20 S CB 0.124 63.319 63.200 -0.007 0.000 0.786 20 S HN 0.297 nan 8.310 nan 0.000 0.492 21 E N 1.148 121.394 120.200 0.076 0.000 2.072 21 E HA -0.111 4.240 4.350 0.001 0.000 0.190 21 E C 1.840 178.401 176.600 -0.065 0.000 0.982 21 E CA 1.307 57.637 56.400 -0.117 0.000 0.803 21 E CB -0.715 28.884 29.700 -0.169 0.000 0.755 21 E HN 0.881 nan 8.360 nan 0.000 0.453 22 H N 0.065 119.167 119.070 0.053 0.000 2.292 22 H HA -0.223 4.333 4.556 0.001 0.000 0.292 22 H C 1.799 177.103 175.328 -0.038 0.000 1.100 22 H CA 2.384 58.448 56.048 0.026 0.000 1.238 22 H CB -0.481 29.164 29.762 -0.195 0.000 1.355 22 H HN 0.192 nan 8.280 nan 0.000 0.484 23 Y N -1.490 118.857 120.300 0.078 0.000 2.242 23 Y HA -0.129 4.422 4.550 0.002 0.000 0.291 23 Y C 2.442 178.346 175.900 0.007 0.000 1.137 23 Y CA 1.014 59.155 58.100 0.068 0.000 1.181 23 Y CB -0.473 38.170 38.460 0.306 0.000 0.989 23 Y HN 0.280 nan 8.280 nan 0.000 0.527 24 F N -0.364 119.601 119.950 0.025 0.000 2.113 24 F HA -0.186 4.341 4.527 0.001 0.000 0.297 24 F C 1.810 177.540 175.800 -0.116 0.000 1.103 24 F CA 0.971 58.928 58.000 -0.072 0.000 1.248 24 F CB -0.736 38.169 39.000 -0.158 0.000 0.999 24 F HN -0.068 nan 8.300 nan 0.000 0.475 25 F N 1.126 121.004 119.950 -0.119 0.000 2.065 25 F HA -0.248 4.280 4.527 0.002 0.000 0.298 25 F C 2.393 177.953 175.800 -0.400 0.000 1.112 25 F CA 1.524 59.367 58.000 -0.262 0.000 1.212 25 F CB -1.253 37.651 39.000 -0.160 0.000 0.975 25 F HN -0.131 nan 8.300 nan 0.000 0.476 26 K N 0.143 120.333 120.400 -0.350 0.000 2.103 26 K HA -0.174 4.147 4.320 0.001 0.000 0.207 26 K C 2.174 178.394 176.600 -0.633 0.000 1.048 26 K CA 0.941 56.814 56.287 -0.691 0.000 0.930 26 K CB -1.235 30.437 32.500 -1.380 0.000 0.716 26 K HN 0.260 nan 8.250 nan 0.000 0.444 27 L N 1.324 122.267 121.223 -0.467 0.000 2.012 27 L HA -0.175 4.165 4.340 0.001 0.000 0.210 27 L C 1.966 178.699 176.870 -0.228 0.000 1.073 27 L CA 1.550 56.259 54.840 -0.218 0.000 0.748 27 L CB -0.413 41.587 42.059 -0.099 0.000 0.891 27 L HN 0.022 nan 8.230 nan 0.000 0.431 28 I N -0.330 120.037 120.570 -0.338 0.000 2.286 28 I HA -0.242 3.929 4.170 0.001 0.000 0.248 28 I C 2.491 178.512 176.117 -0.159 0.000 1.115 28 I CA 1.213 62.354 61.300 -0.264 0.000 1.392 28 I CB -1.506 36.299 38.000 -0.325 0.000 1.065 28 I HN 0.424 nan 8.210 nan 0.000 0.418 29 E N 0.712 120.812 120.200 -0.165 0.000 2.070 29 E HA -0.234 4.117 4.350 0.001 0.000 0.197 29 E C 2.047 178.595 176.600 -0.086 0.000 1.004 29 E CA 1.377 57.701 56.400 -0.126 0.000 0.805 29 E CB 0.016 29.624 29.700 -0.152 0.000 0.744 29 E HN 0.469 nan 8.360 nan 0.000 0.451 30 E N 0.191 120.341 120.200 -0.082 0.000 2.107 30 E HA -0.106 4.245 4.350 0.001 0.000 0.191 30 E C 2.318 178.913 176.600 -0.007 0.000 0.982 30 E CA 0.575 56.966 56.400 -0.015 0.000 0.809 30 E CB -0.177 29.551 29.700 0.047 0.000 0.756 30 E HN 0.151 nan 8.360 nan 0.000 0.459 31 V N 1.100 120.997 119.914 -0.029 0.000 2.427 31 V HA -0.158 3.963 4.120 0.001 0.000 0.248 31 V C 2.377 178.459 176.094 -0.020 0.000 1.051 31 V CA 1.935 64.223 62.300 -0.020 0.000 1.048 31 V CB -0.989 30.813 31.823 -0.034 0.000 0.666 31 V HN 0.320 nan 8.190 nan 0.000 0.456 32 G N -0.645 108.135 108.800 -0.034 0.000 2.408 32 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 32 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 32 G C 1.475 176.365 174.900 -0.017 0.000 1.150 32 G CA 0.664 45.747 45.100 -0.027 0.000 0.776 32 G HN 0.556 nan 8.290 nan 0.000 0.542 33 E N -0.379 119.812 120.200 -0.015 0.000 2.106 33 E HA -0.051 4.300 4.350 0.001 0.000 0.192 33 E C 2.337 178.942 176.600 0.008 0.000 0.984 33 E CA 0.493 56.892 56.400 -0.003 0.000 0.806 33 E CB -0.112 29.588 29.700 0.001 0.000 0.750 33 E HN 0.359 nan 8.360 nan 0.000 0.458 34 L N 0.639 121.869 121.223 0.012 0.000 2.083 34 L HA -0.147 4.194 4.340 0.001 0.000 0.209 34 L C 2.286 179.164 176.870 0.013 0.000 1.083 34 L CA 1.798 56.650 54.840 0.019 0.000 0.752 34 L CB -0.569 41.504 42.059 0.024 0.000 0.899 34 L HN -0.035 nan 8.230 nan 0.000 0.433 35 S N -0.913 114.791 115.700 0.006 0.000 2.383 35 S HA -0.250 4.221 4.470 0.001 0.000 0.227 35 S C 2.054 176.657 174.600 0.004 0.000 1.026 35 S CA 1.379 59.582 58.200 0.004 0.000 0.981 35 S CB -0.413 62.787 63.200 -0.001 0.000 0.818 35 S HN 0.692 nan 8.310 nan 0.000 0.472 36 E N 0.287 120.488 120.200 0.002 0.000 2.051 36 E HA -0.109 4.242 4.350 0.001 0.000 0.192 36 E C 2.052 178.655 176.600 0.006 0.000 0.991 36 E CA 1.472 57.873 56.400 0.002 0.000 0.799 36 E CB -0.320 29.379 29.700 -0.000 0.000 0.748 36 E HN 0.539 nan 8.360 nan 0.000 0.449 37 S N 0.503 116.209 115.700 0.009 0.000 2.356 37 S HA -0.144 4.327 4.470 0.001 0.000 0.223 37 S C 1.963 176.571 174.600 0.012 0.000 1.032 37 S CA 1.288 59.496 58.200 0.013 0.000 1.005 37 S CB -0.254 62.957 63.200 0.019 0.000 0.867 37 S HN 0.308 nan 8.310 nan 0.000 0.449 38 I N 1.167 121.745 120.570 0.013 0.000 2.179 38 I HA -0.204 3.967 4.170 0.001 0.000 0.242 38 I C 2.709 178.831 176.117 0.009 0.000 1.088 38 I CA 1.242 62.550 61.300 0.012 0.000 1.357 38 I CB -0.385 37.622 38.000 0.013 0.000 1.051 38 I HN 0.223 nan 8.210 nan 0.000 0.409 39 R N 1.833 122.337 120.500 0.007 0.000 2.103 39 R HA -0.195 4.146 4.340 0.001 0.000 0.242 39 R C 1.917 178.220 176.300 0.005 0.000 1.142 39 R CA 1.670 57.773 56.100 0.005 0.000 0.960 39 R CB -0.072 30.230 30.300 0.003 0.000 0.858 39 R HN 0.296 nan 8.270 nan 0.000 0.439 40 K N -0.660 119.743 120.400 0.005 0.000 2.525 40 K HA 0.062 4.383 4.320 0.001 0.000 0.192 40 K C 0.607 177.211 176.600 0.006 0.000 1.029 40 K CA 0.548 56.838 56.287 0.005 0.000 1.029 40 K CB 0.376 32.879 32.500 0.004 0.000 0.814 40 K HN 0.523 nan 8.250 nan 0.000 0.503 41 G N 2.648 111.452 108.800 0.007 0.000 2.249 41 G HA2 -0.309 3.652 3.960 0.001 0.000 0.273 41 G HA3 -0.309 3.652 3.960 0.001 0.000 0.273 41 G C -0.176 174.729 174.900 0.008 0.000 1.036 41 G CA 0.244 45.349 45.100 0.008 0.000 0.824 41 G HN 0.334 nan 8.290 nan 0.000 0.504 42 K N 1.060 121.466 120.400 0.010 0.000 3.006 42 K HA 0.337 4.658 4.320 0.001 0.000 0.262 42 K C 0.880 177.487 176.600 0.013 0.000 1.289 42 K CA -0.069 56.224 56.287 0.010 0.000 1.245 42 K CB 0.245 32.751 32.500 0.010 0.000 1.614 42 K HN 0.318 nan 8.250 nan 0.000 0.322 43 S N 0.351 116.058 115.700 0.012 0.000 2.661 43 S HA 0.663 5.134 4.470 0.001 0.000 0.265 43 S C 0.605 175.212 174.600 0.012 0.000 1.225 43 S CA -0.039 58.169 58.200 0.014 0.000 0.986 43 S CB 1.198 64.406 63.200 0.013 0.000 1.008 43 S HN 0.740 nan 8.310 nan 0.000 0.565 44 G N 0.519 109.327 108.800 0.013 0.000 2.592 44 G HA2 0.004 3.965 3.960 0.001 0.000 0.684 44 G HA3 0.004 3.965 3.960 0.001 0.000 0.684 44 G C -1.187 173.720 174.900 0.011 0.000 1.291 44 G CA -0.679 44.428 45.100 0.011 0.000 0.891 44 G HN 0.668 nan 8.290 nan 0.000 0.544 45 Q N 1.188 120.993 119.800 0.008 0.000 2.430 45 Q HA 0.595 4.936 4.340 0.001 0.000 0.245 45 Q C -1.593 174.408 176.000 0.001 0.000 1.021 45 Q CA -1.611 54.195 55.803 0.006 0.000 0.867 45 Q CB 0.942 29.683 28.738 0.005 0.000 1.210 45 Q HN 0.657 nan 8.270 nan 0.000 0.487 46 P HA 0.116 nan 4.420 nan 0.000 0.271 46 P C -0.367 176.927 177.300 -0.009 0.000 1.218 46 P CA -0.245 62.852 63.100 -0.003 0.000 0.780 46 P CB 0.757 32.456 31.700 -0.003 0.000 0.901 47 T N -0.304 114.244 114.554 -0.009 0.000 2.689 47 T HA 0.017 4.368 4.350 0.001 0.000 0.308 47 T C 1.252 175.942 174.700 -0.017 0.000 1.021 47 T CA -0.641 61.451 62.100 -0.013 0.000 0.973 47 T CB 0.126 68.988 68.868 -0.011 0.000 1.113 47 T HN 0.197 nan 8.240 nan 0.000 0.522 48 L N 1.208 122.419 121.223 -0.020 0.000 2.131 48 L HA 0.000 4.341 4.340 0.001 0.000 0.210 48 L C 2.024 178.883 176.870 -0.019 0.000 1.092 48 L CA 2.146 56.972 54.840 -0.023 0.000 0.759 48 L CB -1.167 40.877 42.059 -0.025 0.000 0.903 48 L HN 0.898 nan 8.230 nan 0.000 0.435 49 D N -1.756 118.635 120.400 -0.014 0.000 2.323 49 D HA -0.142 4.499 4.640 0.001 0.000 0.209 49 D C 1.448 177.743 176.300 -0.008 0.000 0.973 49 D CA 0.767 54.760 54.000 -0.011 0.000 0.874 49 D CB -0.333 40.461 40.800 -0.010 0.000 0.930 49 D HN 0.503 nan 8.370 nan 0.000 0.521 50 E N -0.568 119.627 120.200 -0.008 0.000 2.474 50 E HA 0.106 4.457 4.350 0.001 0.000 0.195 50 E C 1.460 178.058 176.600 -0.003 0.000 1.039 50 E CA -0.295 56.102 56.400 -0.004 0.000 0.881 50 E CB 0.295 29.993 29.700 -0.003 0.000 0.970 50 E HN 0.086 nan 8.360 nan 0.000 0.486 51 L N 1.487 122.706 121.223 -0.007 0.000 2.072 51 L HA -0.014 4.327 4.340 0.001 0.000 0.205 51 L C 0.893 177.764 176.870 0.002 0.000 1.079 51 L CA 1.509 56.345 54.840 -0.006 0.000 0.752 51 L CB -0.098 41.950 42.059 -0.019 0.000 0.906 51 L HN -0.178 nan 8.230 nan 0.000 0.436 52 K N -0.315 120.085 120.400 -0.000 0.000 2.436 52 K HA 0.251 4.572 4.320 0.001 0.000 0.282 52 K C 1.004 177.609 176.600 0.008 0.000 1.044 52 K CA 0.817 57.107 56.287 0.004 0.000 1.028 52 K CB -0.198 32.302 32.500 0.000 0.000 0.919 52 K HN 0.499 nan 8.250 nan 0.000 0.474 53 G N 2.391 111.199 108.800 0.014 0.000 2.253 53 G HA2 -0.333 3.628 3.960 0.001 0.000 0.251 53 G HA3 -0.333 3.628 3.960 0.001 0.000 0.251 53 G C 0.063 174.974 174.900 0.017 0.000 0.998 53 G CA 0.401 45.509 45.100 0.014 0.000 0.621 53 G HN 0.856 nan 8.290 nan 0.000 0.524 54 S N 0.124 115.836 115.700 0.019 0.000 2.568 54 S HA 0.445 4.916 4.470 0.001 0.000 0.282 54 S C 1.668 176.286 174.600 0.030 0.000 1.338 54 S CA 0.140 58.353 58.200 0.021 0.000 1.045 54 S CB 1.904 65.114 63.200 0.018 0.000 0.873 54 S HN 0.954 nan 8.310 nan 0.000 0.516 55 V N 2.997 122.928 119.914 0.028 0.000 2.324 55 V HA -0.274 3.847 4.120 0.001 0.000 0.250 55 V C 2.967 179.090 176.094 0.049 0.000 1.060 55 V CA 2.475 64.796 62.300 0.035 0.000 1.042 55 V CB -1.894 29.946 31.823 0.028 0.000 0.650 55 V HN 1.056 nan 8.190 nan 0.000 0.450 56 A N -0.648 122.200 122.820 0.047 0.000 1.892 56 A HA -0.318 4.002 4.320 0.001 0.000 0.218 56 A C 2.330 179.971 177.584 0.096 0.000 1.188 56 A CA 2.230 54.303 52.037 0.061 0.000 0.631 56 A CB -0.564 18.459 19.000 0.038 0.000 0.822 56 A HN 0.629 nan 8.150 nan 0.000 0.447 57 E N -0.721 119.527 120.200 0.081 0.000 2.106 57 E HA -0.193 4.158 4.350 0.001 0.000 0.192 57 E C 1.797 178.488 176.600 0.151 0.000 0.984 57 E CA 1.155 57.624 56.400 0.114 0.000 0.806 57 E CB -0.016 29.725 29.700 0.068 0.000 0.750 57 E HN 0.574 nan 8.360 nan 0.000 0.458 58 E N 0.646 120.906 120.200 0.101 0.000 2.072 58 E HA -0.135 4.216 4.350 0.001 0.000 0.190 58 E C 2.337 178.994 176.600 0.095 0.000 0.982 58 E CA 0.508 56.961 56.400 0.088 0.000 0.803 58 E CB -0.337 29.396 29.700 0.055 0.000 0.755 58 E HN 0.366 nan 8.360 nan 0.000 0.453 59 L N 0.106 121.387 121.223 0.096 0.000 2.042 59 L HA -0.215 4.126 4.340 0.001 0.000 0.210 59 L C 2.604 179.544 176.870 0.117 0.000 1.076 59 L CA 1.449 56.344 54.840 0.092 0.000 0.749 59 L CB -0.580 41.531 42.059 0.086 0.000 0.893 59 L HN 0.115 nan 8.230 nan 0.000 0.432 60 Y N 1.348 121.685 120.300 0.062 0.000 2.114 60 Y HA -0.300 4.251 4.550 0.000 0.000 0.284 60 Y C 2.324 178.294 175.900 0.117 0.000 1.143 60 Y CA 1.888 60.035 58.100 0.079 0.000 1.135 60 Y CB -0.303 38.194 38.460 0.062 0.000 0.980 60 Y HN 0.213 nan 8.280 nan 0.000 0.499 61 D N -0.354 120.090 120.400 0.074 0.000 2.158 61 D HA -0.193 4.448 4.640 0.001 0.000 0.197 61 D C 2.386 178.750 176.300 0.106 0.000 0.995 61 D CA 1.714 55.741 54.000 0.044 0.000 0.846 61 D CB -0.523 40.356 40.800 0.133 0.000 0.941 61 D HN 0.350 nan 8.370 nan 0.000 0.456 62 V N 0.945 120.909 119.914 0.083 0.000 2.358 62 V HA -0.198 3.922 4.120 0.001 0.000 0.246 62 V C 2.452 178.580 176.094 0.057 0.000 1.047 62 V CA 0.957 63.318 62.300 0.100 0.000 1.035 62 V CB -0.497 31.365 31.823 0.065 0.000 0.658 62 V HN 0.140 nan 8.190 nan 0.000 0.452 63 L N -0.177 121.024 121.223 -0.036 0.000 2.043 63 L HA -0.258 4.083 4.340 0.001 0.000 0.212 63 L C 2.299 179.081 176.870 -0.147 0.000 1.075 63 L CA 2.299 57.083 54.840 -0.093 0.000 0.752 63 L CB -0.932 41.048 42.059 -0.132 0.000 0.891 63 L HN 0.495 nan 8.230 nan 0.000 0.432 64 Y N -1.350 118.703 120.300 -0.412 0.000 2.181 64 Y HA -0.313 4.238 4.550 0.002 0.000 0.288 64 Y C 2.062 177.759 175.900 -0.338 0.000 1.146 64 Y CA 2.063 59.887 58.100 -0.460 0.000 1.164 64 Y CB -0.325 37.770 38.460 -0.609 0.000 0.982 64 Y HN 0.284 nan 8.280 nan 0.000 0.515 65 Y N -1.690 118.727 120.300 0.196 0.000 2.475 65 Y HA -0.098 4.454 4.550 0.003 0.000 0.289 65 Y C 2.290 178.236 175.900 0.077 0.000 1.121 65 Y CA 0.761 58.976 58.100 0.193 0.000 1.257 65 Y CB -0.109 38.483 38.460 0.221 0.000 1.026 65 Y HN -0.037 nan 8.280 nan 0.000 0.555 66 V N -1.322 118.671 119.914 0.131 0.000 2.295 66 V HA -0.346 3.775 4.120 0.001 0.000 0.246 66 V C 2.236 178.332 176.094 0.005 0.000 1.049 66 V CA 1.752 64.093 62.300 0.068 0.000 1.024 66 V CB -0.815 31.030 31.823 0.037 0.000 0.648 66 V HN 0.517 nan 8.190 nan 0.000 0.447 67 C N 0.251 119.502 119.300 -0.080 0.000 2.429 67 C HA -0.083 4.378 4.460 0.001 0.000 0.277 67 C C 3.070 177.962 174.990 -0.164 0.000 1.262 67 C CA 0.828 59.763 59.018 -0.138 0.000 1.733 67 C CB -1.351 26.262 27.740 -0.213 0.000 2.010 67 C HN 0.633 nan 8.230 nan 0.000 0.483 68 A N -0.069 122.613 122.820 -0.231 0.000 1.968 68 A HA -0.004 4.317 4.320 0.001 0.000 0.217 68 A C 2.086 179.547 177.584 -0.205 0.000 1.169 68 A CA 1.160 53.041 52.037 -0.259 0.000 0.638 68 A CB -0.487 18.355 19.000 -0.263 0.000 0.812 68 A HN 0.610 nan 8.150 nan 0.000 0.446 69 L N -0.810 120.414 121.223 0.001 0.000 2.093 69 L HA -0.148 4.193 4.340 0.001 0.000 0.208 69 L C 3.083 180.040 176.870 0.145 0.000 1.085 69 L CA 0.907 55.826 54.840 0.131 0.000 0.755 69 L CB -0.469 41.735 42.059 0.242 0.000 0.904 69 L HN 0.423 nan 8.230 nan 0.000 0.435 70 A N 0.390 123.246 122.820 0.060 0.000 1.883 70 A HA -0.248 4.073 4.320 0.001 0.000 0.217 70 A C 2.062 179.667 177.584 0.035 0.000 1.186 70 A CA 2.085 54.150 52.037 0.047 0.000 0.624 70 A CB -0.631 18.369 19.000 0.000 0.000 0.822 70 A HN 0.447 nan 8.150 nan 0.000 0.444 71 N N 0.176 118.869 118.700 -0.012 0.000 2.069 71 N HA -0.132 4.609 4.740 0.001 0.000 0.191 71 N C 1.557 177.153 175.510 0.143 0.000 1.031 71 N CA 1.523 54.581 53.050 0.013 0.000 0.852 71 N CB -0.437 38.043 38.487 -0.011 0.000 1.018 71 N HN 0.366 nan 8.380 nan 0.000 0.423 72 I N 1.001 121.587 120.570 0.026 0.000 2.286 72 I HA -0.198 3.973 4.170 0.001 0.000 0.248 72 I C 1.450 177.435 176.117 -0.221 0.000 1.115 72 I CA 1.333 62.549 61.300 -0.140 0.000 1.392 72 I CB -1.096 36.700 38.000 -0.340 0.000 1.065 72 I HN 0.273 nan 8.210 nan 0.000 0.418 73 H N 0.429 119.503 119.070 0.007 0.000 2.524 73 H HA 0.230 4.786 4.556 0.001 0.000 0.280 73 H C 1.287 176.619 175.328 0.006 0.000 1.018 73 H CA 0.712 56.761 56.048 0.002 0.000 1.165 73 H CB 0.124 29.881 29.762 -0.009 0.000 1.411 73 H HN 0.403 nan 8.280 nan 0.000 0.569 74 G N 1.490 110.336 108.800 0.078 0.000 2.249 74 G HA2 -0.271 3.690 3.960 0.001 0.000 0.273 74 G HA3 -0.271 3.690 3.960 0.001 0.000 0.273 74 G C 0.091 175.013 174.900 0.036 0.000 1.036 74 G CA 0.432 45.560 45.100 0.045 0.000 0.824 74 G HN 0.223 nan 8.290 nan 0.000 0.504 75 V N 0.668 120.607 119.914 0.042 0.000 2.439 75 V HA 0.452 4.573 4.120 0.001 0.000 0.282 75 V C 0.401 176.495 176.094 -0.000 0.000 1.039 75 V CA -1.129 61.185 62.300 0.024 0.000 0.913 75 V CB 1.817 33.661 31.823 0.034 0.000 0.983 75 V HN 0.414 nan 8.190 nan 0.000 0.460 76 N N 4.312 123.009 118.700 -0.005 0.000 2.462 76 N HA 0.306 5.047 4.740 0.001 0.000 0.242 76 N C 0.692 176.202 175.510 -0.001 0.000 1.010 76 N CA -0.220 52.822 53.050 -0.014 0.000 0.939 76 N CB 1.362 39.840 38.487 -0.016 0.000 1.127 76 N HN 0.645 nan 8.380 nan 0.000 0.509 77 L N 2.377 123.597 121.223 -0.005 0.000 2.093 77 L HA -0.093 4.247 4.340 0.001 0.000 0.208 77 L C 2.087 178.979 176.870 0.038 0.000 1.085 77 L CA 1.090 55.936 54.840 0.011 0.000 0.755 77 L CB -0.054 42.001 42.059 -0.008 0.000 0.904 77 L HN 0.597 nan 8.230 nan 0.000 0.435 78 E N 0.239 120.452 120.200 0.021 0.000 2.107 78 E HA -0.258 4.093 4.350 0.001 0.000 0.191 78 E C 2.108 178.756 176.600 0.080 0.000 0.982 78 E CA 0.956 57.384 56.400 0.047 0.000 0.809 78 E CB 0.215 29.919 29.700 0.006 0.000 0.756 78 E HN 0.140 nan 8.360 nan 0.000 0.459 79 K N -0.204 120.219 120.400 0.038 0.000 2.057 79 K HA -0.075 4.245 4.320 0.001 0.000 0.206 79 K C 1.920 178.536 176.600 0.027 0.000 1.050 79 K CA 1.892 58.194 56.287 0.026 0.000 0.935 79 K CB -0.363 32.140 32.500 0.006 0.000 0.715 79 K HN 0.021 nan 8.250 nan 0.000 0.439 80 T N 0.226 114.801 114.554 0.035 0.000 2.777 80 T HA -0.163 4.188 4.350 0.001 0.000 0.266 80 T C 1.556 176.282 174.700 0.044 0.000 1.040 80 T CA 1.403 63.520 62.100 0.030 0.000 1.141 80 T CB -0.498 68.387 68.868 0.029 0.000 0.868 80 T HN 0.429 nan 8.240 nan 0.000 0.444 81 H N 1.577 120.642 119.070 -0.009 0.000 2.319 81 H HA -0.112 4.445 4.556 0.000 0.000 0.299 81 H C 2.002 177.326 175.328 -0.006 0.000 1.092 81 H CA 1.921 57.965 56.048 -0.006 0.000 1.302 81 H CB 0.003 29.762 29.762 -0.006 0.000 1.373 81 H HN 0.505 nan 8.280 nan 0.000 0.497 82 E N 0.490 120.625 120.200 -0.108 0.000 2.058 82 E HA -0.152 4.199 4.350 0.001 0.000 0.194 82 E C 2.730 179.249 176.600 -0.136 0.000 0.997 82 E CA 1.144 57.456 56.400 -0.146 0.000 0.801 82 E CB -0.007 29.677 29.700 -0.027 0.000 0.746 82 E HN 0.450 nan 8.360 nan 0.000 0.450 83 L N 0.891 122.067 121.223 -0.079 0.000 2.046 83 L HA -0.183 4.158 4.340 0.001 0.000 0.208 83 L C 2.450 179.276 176.870 -0.073 0.000 1.077 83 L CA 0.914 55.719 54.840 -0.060 0.000 0.747 83 L CB -0.337 41.703 42.059 -0.032 0.000 0.896 83 L HN 0.033 nan 8.230 nan 0.000 0.432 84 K N 0.199 120.546 120.400 -0.088 0.000 2.097 84 K HA -0.155 4.166 4.320 0.001 0.000 0.206 84 K C 1.899 178.432 176.600 -0.110 0.000 1.049 84 K CA 1.103 57.342 56.287 -0.081 0.000 0.933 84 K CB -0.223 32.243 32.500 -0.057 0.000 0.717 84 K HN 0.417 nan 8.250 nan 0.000 0.442 85 E N 0.537 120.621 120.200 -0.194 0.000 2.070 85 E HA -0.176 4.175 4.350 0.001 0.000 0.197 85 E C 2.090 178.632 176.600 -0.096 0.000 1.004 85 E CA 1.401 57.696 56.400 -0.175 0.000 0.805 85 E CB -0.166 29.387 29.700 -0.244 0.000 0.744 85 E HN 0.023 nan 8.360 nan 0.000 0.451 86 V N 1.676 121.539 119.914 -0.084 0.000 2.295 86 V HA -0.249 3.872 4.120 0.001 0.000 0.246 86 V C 2.468 178.537 176.094 -0.041 0.000 1.049 86 V CA 1.475 63.742 62.300 -0.053 0.000 1.024 86 V CB -0.496 31.300 31.823 -0.045 0.000 0.648 86 V HN 0.243 nan 8.190 nan 0.000 0.447 87 L N 0.158 121.357 121.223 -0.041 0.000 2.131 87 L HA -0.148 4.193 4.340 0.001 0.000 0.210 87 L C 2.443 179.297 176.870 -0.026 0.000 1.092 87 L CA 1.325 56.148 54.840 -0.029 0.000 0.759 87 L CB -0.661 41.383 42.059 -0.026 0.000 0.903 87 L HN 0.427 nan 8.230 nan 0.000 0.435 88 N N 0.238 118.919 118.700 -0.032 0.000 2.270 88 N HA -0.140 4.601 4.740 0.001 0.000 0.181 88 N C 1.719 177.217 175.510 -0.021 0.000 1.016 88 N CA 1.044 54.080 53.050 -0.024 0.000 0.870 88 N CB 0.035 38.506 38.487 -0.027 0.000 0.979 88 N HN 0.373 nan 8.380 nan 0.000 0.431 89 K N 0.566 120.951 120.400 -0.025 0.000 2.217 89 K HA 0.032 4.353 4.320 0.001 0.000 0.202 89 K C 0.893 177.483 176.600 -0.015 0.000 1.051 89 K CA 0.241 56.517 56.287 -0.020 0.000 0.952 89 K CB 0.229 32.716 32.500 -0.023 0.000 0.736 89 K HN -0.069 nan 8.250 nan 0.000 0.453 90 V N 0.000 119.904 119.914 -0.016 0.000 2.409 90 V HA 0.000 4.121 4.120 0.001 0.000 0.244 90 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 90 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556