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 2xok_1_N DATA FIRST_RESID 1 DATA SEQUENCE MQLVLAAKYI GAGISTIGLL GAGIGIAIVF AALINGVSRN PSIKDTVFPM DATA SEQUENCE AILGFALSEA TGLFCLMVSF LLL 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 0.000 1 M C 0.000 176.271 176.300 -0.048 0.000 0.000 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.000 1 M CB 0.000 32.580 32.600 -0.033 0.000 0.000 2 Q N -0.545 119.222 119.800 -0.054 0.000 1.977 2 Q HA 0.422 4.762 4.340 0.000 0.000 0.214 2 Q C 0.897 176.849 176.000 -0.080 0.000 0.740 2 Q CA 0.099 55.858 55.803 -0.073 0.000 0.893 2 Q CB 1.681 30.384 28.738 -0.058 0.000 1.203 2 Q HN 0.750 nan 8.270 nan 0.000 0.436 3 L N 0.059 121.246 121.223 -0.059 0.000 2.168 3 L HA 0.010 4.350 4.340 0.000 0.000 0.203 3 L C 2.008 178.845 176.870 -0.055 0.000 1.078 3 L CA 0.601 55.409 54.840 -0.052 0.000 0.780 3 L CB 0.186 42.226 42.059 -0.033 0.000 0.939 3 L HN 0.036 nan 8.230 nan 0.000 0.451 4 V N 0.144 120.029 119.914 -0.049 0.000 2.515 4 V HA -0.282 3.838 4.120 0.000 0.000 0.250 4 V C 2.294 178.351 176.094 -0.062 0.000 1.058 4 V CA 1.425 63.702 62.300 -0.039 0.000 1.064 4 V CB -0.206 31.602 31.823 -0.025 0.000 0.675 4 V HN 0.340 nan 8.190 nan 0.000 0.461 5 L N -0.331 120.824 121.223 -0.114 0.000 2.072 5 L HA -0.061 4.280 4.340 0.000 0.000 0.205 5 L C 2.641 179.292 176.870 -0.366 0.000 1.079 5 L CA 1.400 56.105 54.840 -0.225 0.000 0.752 5 L CB -0.560 41.346 42.059 -0.255 0.000 0.906 5 L HN 0.332 nan 8.230 nan 0.000 0.436 6 A N -0.243 122.426 122.820 -0.253 0.000 1.855 6 A HA -0.154 4.166 4.320 0.000 0.000 0.215 6 A C 2.405 179.946 177.584 -0.071 0.000 1.191 6 A CA 1.636 53.551 52.037 -0.203 0.000 0.613 6 A CB -0.820 18.110 19.000 -0.116 0.000 0.829 6 A HN 0.390 nan 8.150 nan 0.000 0.442 7 A N -0.837 121.961 122.820 -0.037 0.000 2.067 7 A HA -0.074 4.246 4.320 0.000 0.000 0.219 7 A C 2.040 179.654 177.584 0.049 0.000 1.158 7 A CA 1.702 53.746 52.037 0.011 0.000 0.661 7 A CB -0.366 18.636 19.000 0.002 0.000 0.801 7 A HN 0.526 nan 8.150 nan 0.000 0.452 8 K N -1.583 118.852 120.400 0.058 0.000 2.217 8 K HA -0.049 4.271 4.320 0.000 0.000 0.202 8 K C 1.449 178.206 176.600 0.262 0.000 1.051 8 K CA 1.052 57.417 56.287 0.130 0.000 0.952 8 K CB -0.189 32.386 32.500 0.124 0.000 0.736 8 K HN 0.734 nan 8.250 nan 0.000 0.453 9 Y N -0.237 120.054 120.300 -0.015 0.000 2.269 9 Y HA -0.077 4.473 4.550 0.000 0.000 0.294 9 Y C 2.106 177.997 175.900 -0.015 0.000 1.120 9 Y CA 0.279 58.366 58.100 -0.021 0.000 1.159 9 Y CB 0.196 38.644 38.460 -0.021 0.000 1.024 9 Y HN -0.033 nan 8.280 nan 0.000 0.532 10 I N -0.391 120.276 120.570 0.162 0.000 2.252 10 I HA -0.231 3.939 4.170 0.000 0.000 0.245 10 I C 2.621 178.774 176.117 0.059 0.000 1.102 10 I CA 1.348 62.697 61.300 0.082 0.000 1.385 10 I CB -0.636 37.400 38.000 0.060 0.000 1.064 10 I HN 0.241 nan 8.210 nan 0.000 0.414 11 G N 0.370 109.210 108.800 0.066 0.000 2.450 11 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 11 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 11 G C 1.772 176.698 174.900 0.044 0.000 1.130 11 G CA 0.871 46.002 45.100 0.051 0.000 0.760 11 G HN 0.505 nan 8.290 nan 0.000 0.557 12 A N 0.540 123.383 122.820 0.038 0.000 1.970 12 A HA 0.299 4.619 4.320 0.000 0.000 0.216 12 A C 2.638 180.219 177.584 -0.004 0.000 1.170 12 A CA 1.758 53.797 52.037 0.003 0.000 0.645 12 A CB -0.684 18.282 19.000 -0.058 0.000 0.816 12 A HN 0.455 nan 8.150 nan 0.000 0.447 13 G N -0.063 108.736 108.800 -0.002 0.000 2.403 13 G HA2 -0.079 3.881 3.960 0.000 0.000 0.216 13 G HA3 -0.079 3.881 3.960 0.000 0.000 0.216 13 G C 1.382 176.292 174.900 0.016 0.000 1.154 13 G CA 0.933 46.033 45.100 0.000 0.000 0.784 13 G HN 0.344 nan 8.290 nan 0.000 0.538 14 I N 1.793 122.377 120.570 0.023 0.000 2.361 14 I HA -0.105 4.065 4.170 0.000 0.000 0.251 14 I C 2.583 178.718 176.117 0.030 0.000 1.133 14 I CA 1.096 62.412 61.300 0.026 0.000 1.413 14 I CB -0.833 37.183 38.000 0.027 0.000 1.073 14 I HN 0.098 nan 8.210 nan 0.000 0.424 15 S N 0.493 116.214 115.700 0.036 0.000 2.481 15 S HA -0.081 4.389 4.470 0.000 0.000 0.231 15 S C 1.816 176.447 174.600 0.051 0.000 0.996 15 S CA 1.262 59.490 58.200 0.047 0.000 0.942 15 S CB -0.292 62.943 63.200 0.060 0.000 0.768 15 S HN 0.550 nan 8.310 nan 0.000 0.520 16 T N 1.317 115.897 114.554 0.044 0.000 3.055 16 T HA 0.169 4.519 4.350 0.000 0.000 0.265 16 T C 1.507 176.230 174.700 0.038 0.000 1.111 16 T CA 0.373 62.500 62.100 0.046 0.000 1.118 16 T CB -0.319 68.571 68.868 0.037 0.000 0.909 16 T HN 0.278 nan 8.240 nan 0.000 0.501 17 I N 2.129 122.719 120.570 0.033 0.000 2.614 17 I HA 0.043 4.213 4.170 0.000 0.000 0.258 17 I C 2.660 178.796 176.117 0.031 0.000 1.189 17 I CA 0.774 62.091 61.300 0.029 0.000 1.462 17 I CB -0.561 37.453 38.000 0.024 0.000 1.092 17 I HN 0.323 nan 8.210 nan 0.000 0.442 18 G N 0.458 109.279 108.800 0.036 0.000 2.470 18 G HA2 -0.147 3.813 3.960 0.000 0.000 0.220 18 G HA3 -0.147 3.813 3.960 0.000 0.000 0.220 18 G C 1.607 176.531 174.900 0.040 0.000 1.121 18 G CA 0.340 45.463 45.100 0.038 0.000 0.766 18 G HN 0.347 nan 8.290 nan 0.000 0.553 19 L N -0.171 121.077 121.223 0.042 0.000 2.291 19 L HA 0.120 4.460 4.340 0.000 0.000 0.214 19 L C 2.610 179.503 176.870 0.040 0.000 1.120 19 L CA 0.054 54.919 54.840 0.042 0.000 0.799 19 L CB -0.335 41.751 42.059 0.044 0.000 0.925 19 L HN 0.208 nan 8.230 nan 0.000 0.446 20 L N 0.250 121.494 121.223 0.035 0.000 2.043 20 L HA -0.198 4.143 4.340 0.000 0.000 0.212 20 L C 2.406 179.297 176.870 0.036 0.000 1.075 20 L CA 1.849 56.709 54.840 0.033 0.000 0.752 20 L CB -0.505 41.571 42.059 0.028 0.000 0.891 20 L HN 0.271 nan 8.230 nan 0.000 0.432 21 G N -1.404 107.418 108.800 0.036 0.000 2.404 21 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 21 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 21 G C 1.572 176.498 174.900 0.044 0.000 1.174 21 G CA 0.617 45.739 45.100 0.037 0.000 0.780 21 G HN 0.561 nan 8.290 nan 0.000 0.537 22 A N 0.712 123.559 122.820 0.045 0.000 1.968 22 A HA 0.262 4.582 4.320 0.000 0.000 0.217 22 A C 2.628 180.256 177.584 0.073 0.000 1.169 22 A CA 1.825 53.894 52.037 0.052 0.000 0.638 22 A CB -0.815 18.208 19.000 0.039 0.000 0.812 22 A HN 0.467 nan 8.150 nan 0.000 0.446 23 G N 0.166 109.004 108.800 0.064 0.000 2.421 23 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 23 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 23 G C 1.521 176.463 174.900 0.070 0.000 1.171 23 G CA 1.125 46.264 45.100 0.066 0.000 0.775 23 G HN 0.446 nan 8.290 nan 0.000 0.543 24 I N 1.251 121.857 120.570 0.060 0.000 2.315 24 I HA -0.067 4.103 4.170 0.000 0.000 0.248 24 I C 3.063 179.227 176.117 0.079 0.000 1.117 24 I CA 0.828 62.164 61.300 0.061 0.000 1.404 24 I CB -0.382 37.646 38.000 0.046 0.000 1.071 24 I HN 0.263 nan 8.210 nan 0.000 0.419 25 G N 1.631 110.480 108.800 0.081 0.000 2.446 25 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 25 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 25 G C 1.537 176.522 174.900 0.141 0.000 1.168 25 G CA 0.624 45.779 45.100 0.091 0.000 0.771 25 G HN 0.177 nan 8.290 nan 0.000 0.551 26 I N 2.035 122.719 120.570 0.190 0.000 2.142 26 I HA -0.132 4.038 4.170 0.000 0.000 0.240 26 I C 3.323 179.629 176.117 0.316 0.000 1.078 26 I CA 1.103 62.596 61.300 0.321 0.000 1.343 26 I CB -1.595 36.626 38.000 0.367 0.000 1.046 26 I HN 0.265 nan 8.210 nan 0.000 0.405 27 A N 1.246 124.185 122.820 0.198 0.000 1.903 27 A HA -0.234 4.086 4.320 0.000 0.000 0.219 27 A C 2.443 180.127 177.584 0.166 0.000 1.191 27 A CA 1.902 54.035 52.037 0.160 0.000 0.638 27 A CB -0.999 18.054 19.000 0.089 0.000 0.823 27 A HN 0.402 nan 8.150 nan 0.000 0.451 28 I N -0.681 119.966 120.570 0.130 0.000 2.163 28 I HA -0.256 3.914 4.170 0.000 0.000 0.243 28 I C 2.395 178.571 176.117 0.098 0.000 1.085 28 I CA 1.457 62.815 61.300 0.097 0.000 1.347 28 I CB -0.252 37.792 38.000 0.073 0.000 1.044 28 I HN 0.197 nan 8.210 nan 0.000 0.408 29 V N 0.144 120.127 119.914 0.114 0.000 2.307 29 V HA -0.285 3.835 4.120 0.000 0.000 0.245 29 V C 2.172 178.270 176.094 0.006 0.000 1.045 29 V CA 1.940 64.269 62.300 0.047 0.000 1.024 29 V CB -0.634 31.207 31.823 0.030 0.000 0.651 29 V HN 0.251 nan 8.190 nan 0.000 0.449 30 F N 0.470 120.457 119.950 0.061 0.000 2.186 30 F HA -0.071 4.456 4.527 0.000 0.000 0.299 30 F C 2.393 178.205 175.800 0.020 0.000 1.090 30 F CA 1.241 59.264 58.000 0.038 0.000 1.307 30 F CB -0.623 38.388 39.000 0.019 0.000 1.019 30 F HN 0.079 nan 8.300 nan 0.000 0.489 31 A N 0.073 123.009 122.820 0.194 0.000 1.865 31 A HA -0.167 4.153 4.320 0.000 0.000 0.217 31 A C 2.363 179.987 177.584 0.067 0.000 1.191 31 A CA 1.942 54.044 52.037 0.109 0.000 0.623 31 A CB -1.349 17.702 19.000 0.084 0.000 0.826 31 A HN 0.306 nan 8.150 nan 0.000 0.444 32 A N -0.610 122.240 122.820 0.050 0.000 2.067 32 A HA 0.063 4.384 4.320 0.000 0.000 0.219 32 A C 2.075 179.665 177.584 0.010 0.000 1.158 32 A CA 1.331 53.383 52.037 0.024 0.000 0.661 32 A CB -0.433 18.578 19.000 0.018 0.000 0.801 32 A HN 0.599 nan 8.150 nan 0.000 0.452 33 L N 0.809 122.031 121.223 -0.000 0.000 2.027 33 L HA -0.116 4.224 4.340 0.000 0.000 0.206 33 L C 2.296 179.163 176.870 -0.005 0.000 1.074 33 L CA 2.570 57.395 54.840 -0.024 0.000 0.745 33 L CB -0.723 41.278 42.059 -0.098 0.000 0.898 33 L HN 0.630 nan 8.230 nan 0.000 0.433 34 I N -2.404 118.180 120.570 0.024 0.000 2.439 34 I HA -0.156 4.014 4.170 0.000 0.000 0.251 34 I C 1.984 178.105 176.117 0.006 0.000 1.139 34 I CA 1.043 62.351 61.300 0.014 0.000 1.438 34 I CB -0.697 37.322 38.000 0.032 0.000 1.085 34 I HN 0.191 nan 8.210 nan 0.000 0.427 35 N N 2.108 120.816 118.700 0.013 0.000 2.270 35 N HA -0.057 4.683 4.740 0.000 0.000 0.181 35 N C 1.994 177.506 175.510 0.003 0.000 1.016 35 N CA 1.636 54.691 53.050 0.009 0.000 0.870 35 N CB -0.451 38.044 38.487 0.013 0.000 0.979 35 N HN 0.585 nan 8.380 nan 0.000 0.431 36 G N 0.058 108.859 108.800 0.002 0.000 2.448 36 G HA2 -0.093 3.867 3.960 0.000 0.000 0.218 36 G HA3 -0.093 3.867 3.960 0.000 0.000 0.218 36 G C 1.457 176.354 174.900 -0.004 0.000 1.135 36 G CA 0.414 45.514 45.100 -0.000 0.000 0.784 36 G HN 0.207 nan 8.290 nan 0.000 0.543 37 V N 0.880 120.788 119.914 -0.010 0.000 3.506 37 V HA -0.002 4.118 4.120 0.000 0.000 0.263 37 V C 2.426 178.511 176.094 -0.015 0.000 1.203 37 V CA 1.245 63.534 62.300 -0.017 0.000 1.133 37 V CB 0.353 32.154 31.823 -0.036 0.000 0.802 37 V HN 0.267 nan 8.190 nan 0.000 0.459 38 S N 0.346 116.039 115.700 -0.010 0.000 2.603 38 S HA 0.025 4.495 4.470 0.000 0.000 0.229 38 S C 1.728 176.325 174.600 -0.006 0.000 0.972 38 S CA 0.781 58.976 58.200 -0.008 0.000 0.935 38 S CB -0.195 63.003 63.200 -0.004 0.000 0.769 38 S HN 0.619 nan 8.310 nan 0.000 0.536 39 R N 0.070 120.567 120.500 -0.005 0.000 2.513 39 R HA 0.236 4.576 4.340 0.000 0.000 0.245 39 R C -0.132 176.166 176.300 -0.003 0.000 0.908 39 R CA -0.320 55.778 56.100 -0.003 0.000 1.023 39 R CB 0.245 30.545 30.300 -0.001 0.000 1.338 39 R HN 0.169 nan 8.270 nan 0.000 0.575 40 N N 0.310 119.008 118.700 -0.005 0.000 6.746 40 N HA -0.155 4.585 4.740 0.000 0.000 0.415 40 N C -2.052 173.458 175.510 -0.000 0.000 0.941 40 N CA 1.121 54.169 53.050 -0.004 0.000 1.510 40 N CB -0.755 37.729 38.487 -0.005 0.000 0.796 40 N HN 0.080 nan 8.380 nan 0.000 0.371 41 P HA 0.019 nan 4.420 nan 0.000 0.224 41 P C 0.129 177.431 177.300 0.003 0.000 1.159 41 P CA 0.859 63.959 63.100 0.001 0.000 0.824 41 P CB -0.133 31.569 31.700 0.002 0.000 0.833 42 S N 0.591 116.295 115.700 0.008 0.000 2.962 42 S HA 0.083 4.553 4.470 0.000 0.000 0.320 42 S C 1.019 175.631 174.600 0.021 0.000 1.186 42 S CA -0.709 57.502 58.200 0.017 0.000 1.180 42 S CB -1.163 62.049 63.200 0.020 0.000 1.491 42 S HN -0.047 nan 8.310 nan 0.000 0.556 43 I N 3.131 123.709 120.570 0.013 0.000 2.479 43 I HA 0.245 4.415 4.170 0.000 0.000 0.226 43 I C 1.566 177.712 176.117 0.049 0.000 1.060 43 I CA 1.110 62.408 61.300 -0.003 0.000 1.380 43 I CB -0.374 37.603 38.000 -0.039 0.000 1.192 43 I HN 0.553 nan 8.210 nan 0.000 0.411 44 K N 1.524 121.962 120.400 0.064 0.000 3.358 44 K HA 0.061 4.381 4.320 0.000 0.000 0.297 44 K C -1.224 175.466 176.600 0.149 0.000 1.064 44 K CA 0.292 56.690 56.287 0.185 0.000 1.144 44 K CB -0.884 31.702 32.500 0.143 0.000 1.289 44 K HN 0.422 nan 8.250 nan 0.000 0.372 45 D N -1.215 119.261 120.400 0.127 0.000 2.795 45 D HA 0.064 4.704 4.640 0.000 0.000 0.206 45 D C -0.036 176.301 176.300 0.062 0.000 1.278 45 D CA 0.399 54.442 54.000 0.072 0.000 0.839 45 D CB 1.074 41.902 40.800 0.047 0.000 1.700 45 D HN 0.192 nan 8.370 nan 0.000 0.549 46 T N 0.536 115.115 114.554 0.041 0.000 12.566 46 T HA -0.319 4.031 4.350 0.000 0.000 0.419 46 T C 1.673 176.394 174.700 0.036 0.000 1.442 46 T CA 2.010 64.127 62.100 0.028 0.000 2.381 46 T CB -1.406 67.474 68.868 0.020 0.000 2.842 46 T HN 0.308 nan 8.240 nan 0.000 0.781 47 V N 1.065 121.012 119.914 0.056 0.000 2.270 47 V HA -0.009 4.111 4.120 0.000 0.000 0.245 47 V C 1.951 178.116 176.094 0.118 0.000 1.043 47 V CA 2.480 64.817 62.300 0.061 0.000 1.014 47 V CB -0.756 31.095 31.823 0.047 0.000 0.645 47 V HN 0.487 nan 8.190 nan 0.000 0.447 48 F N 2.238 122.160 119.950 -0.046 0.000 2.186 48 F HA 0.056 4.583 4.527 0.000 0.000 0.299 48 F C -0.739 175.035 175.800 -0.044 0.000 1.090 48 F CA 0.285 58.252 58.000 -0.055 0.000 1.307 48 F CB -1.573 37.408 39.000 -0.032 0.000 1.019 48 F HN 0.270 nan 8.300 nan 0.000 0.489 49 P HA -0.015 nan 4.420 nan 0.000 0.259 49 P C 0.844 178.091 177.300 -0.088 0.000 1.307 49 P CA 1.236 64.256 63.100 -0.134 0.000 0.768 49 P CB -0.282 31.381 31.700 -0.062 0.000 1.199 50 M N -3.223 116.338 119.600 -0.065 0.000 2.114 50 M HA 0.197 4.677 4.480 0.000 0.000 0.325 50 M C 1.650 177.919 176.300 -0.051 0.000 0.946 50 M CA 0.257 55.530 55.300 -0.045 0.000 1.137 50 M CB 0.306 32.894 32.600 -0.021 0.000 2.041 50 M HN -0.099 nan 8.290 nan 0.000 0.692 51 A N 0.898 123.681 122.820 -0.060 0.000 1.968 51 A HA 0.003 4.324 4.320 0.000 0.000 0.217 51 A C 1.834 179.336 177.584 -0.135 0.000 1.169 51 A CA 1.173 53.137 52.037 -0.121 0.000 0.638 51 A CB -0.571 18.346 19.000 -0.137 0.000 0.812 51 A HN 0.428 nan 8.150 nan 0.000 0.446 52 I N -0.874 119.627 120.570 -0.115 0.000 2.286 52 I HA -0.151 4.019 4.170 0.000 0.000 0.245 52 I C 2.379 178.546 176.117 0.085 0.000 1.104 52 I CA 0.807 62.111 61.300 0.006 0.000 1.397 52 I CB -0.269 37.646 38.000 -0.142 0.000 1.072 52 I HN 0.309 nan 8.210 nan 0.000 0.417 53 L N 0.862 122.079 121.223 -0.010 0.000 2.079 53 L HA -0.147 4.193 4.340 0.000 0.000 0.210 53 L C 2.429 179.299 176.870 -0.001 0.000 1.081 53 L CA 1.769 56.601 54.840 -0.012 0.000 0.752 53 L CB -0.537 41.503 42.059 -0.032 0.000 0.896 53 L HN 0.294 nan 8.230 nan 0.000 0.433 54 G N -0.899 107.906 108.800 0.009 0.000 2.403 54 G HA2 -0.336 3.624 3.960 0.000 0.000 0.216 54 G HA3 -0.336 3.624 3.960 0.000 0.000 0.216 54 G C 1.391 176.330 174.900 0.063 0.000 1.154 54 G CA 0.664 45.775 45.100 0.018 0.000 0.784 54 G HN 0.468 nan 8.290 nan 0.000 0.538 55 F N 2.542 122.477 119.950 -0.025 0.000 2.146 55 F HA 0.139 4.666 4.527 0.000 0.000 0.298 55 F C 2.657 178.482 175.800 0.042 0.000 1.096 55 F CA 1.226 59.256 58.000 0.051 0.000 1.275 55 F CB -0.392 38.687 39.000 0.132 0.000 1.008 55 F HN 0.215 nan 8.300 nan 0.000 0.480 56 A N 1.208 123.843 122.820 -0.307 0.000 1.883 56 A HA -0.141 4.179 4.320 0.000 0.000 0.217 56 A C 2.270 179.684 177.584 -0.283 0.000 1.186 56 A CA 1.965 53.762 52.037 -0.400 0.000 0.624 56 A CB -1.345 17.569 19.000 -0.144 0.000 0.822 56 A HN 0.512 nan 8.150 nan 0.000 0.444 57 L N -0.649 120.488 121.223 -0.144 0.000 2.362 57 L HA -0.057 4.283 4.340 0.000 0.000 0.219 57 L C 2.558 179.385 176.870 -0.072 0.000 1.134 57 L CA 1.197 55.988 54.840 -0.081 0.000 0.807 57 L CB -0.179 41.858 42.059 -0.036 0.000 0.927 57 L HN 0.470 nan 8.230 nan 0.000 0.447 58 S N -1.059 114.580 115.700 -0.102 0.000 2.492 58 S HA -0.021 4.449 4.470 0.000 0.000 0.218 58 S C 1.691 176.233 174.600 -0.096 0.000 1.016 58 S CA 0.098 58.266 58.200 -0.053 0.000 0.916 58 S CB 0.170 63.380 63.200 0.018 0.000 0.791 58 S HN 0.336 nan 8.310 nan 0.000 0.513 59 E N 0.378 120.423 120.200 -0.259 0.000 2.474 59 E HA 0.224 4.574 4.350 0.000 0.000 0.194 59 E C 1.601 178.082 176.600 -0.199 0.000 1.041 59 E CA 0.344 56.584 56.400 -0.265 0.000 0.874 59 E CB 0.202 29.582 29.700 -0.534 0.000 0.914 59 E HN 0.567 nan 8.360 nan 0.000 0.498 60 A N 0.214 122.936 122.820 -0.162 0.000 2.066 60 A HA -0.081 4.239 4.320 0.000 0.000 0.218 60 A C 2.185 179.798 177.584 0.048 0.000 1.157 60 A CA 1.193 53.173 52.037 -0.095 0.000 0.670 60 A CB -0.339 18.639 19.000 -0.037 0.000 0.804 60 A HN 0.135 nan 8.150 nan 0.000 0.453 61 T N -0.234 114.344 114.554 0.041 0.000 2.701 61 T HA -0.044 4.306 4.350 0.000 0.000 0.263 61 T C 2.018 176.760 174.700 0.071 0.000 1.040 61 T CA 1.537 63.687 62.100 0.083 0.000 1.147 61 T CB -0.579 68.315 68.868 0.043 0.000 0.865 61 T HN 0.547 nan 8.240 nan 0.000 0.426 62 G N 0.944 109.751 108.800 0.012 0.000 2.408 62 G HA2 -0.079 3.881 3.960 0.000 0.000 0.217 62 G HA3 -0.079 3.881 3.960 0.000 0.000 0.217 62 G C 1.514 176.399 174.900 -0.025 0.000 1.150 62 G CA 0.367 45.468 45.100 0.003 0.000 0.776 62 G HN 0.420 nan 8.290 nan 0.000 0.542 63 L N -0.964 120.205 121.223 -0.090 0.000 2.109 63 L HA 0.142 4.482 4.340 0.000 0.000 0.207 63 L C 2.492 179.266 176.870 -0.159 0.000 1.086 63 L CA 0.643 55.376 54.840 -0.179 0.000 0.760 63 L CB -0.290 41.594 42.059 -0.291 0.000 0.910 63 L HN 0.166 nan 8.230 nan 0.000 0.437 64 F N -1.899 118.024 119.950 -0.045 0.000 2.604 64 F HA -0.173 4.354 4.527 0.000 0.000 0.298 64 F C 2.367 178.161 175.800 -0.011 0.000 1.131 64 F CA 0.233 58.217 58.000 -0.027 0.000 1.457 64 F CB 0.061 39.047 39.000 -0.025 0.000 1.095 64 F HN 0.206 nan 8.300 nan 0.000 0.574 65 C N -0.746 118.648 119.300 0.157 0.000 2.535 65 C HA 0.141 4.601 4.460 0.000 0.000 0.310 65 C C 2.432 177.479 174.990 0.095 0.000 1.344 65 C CA -0.000 59.084 59.018 0.110 0.000 1.831 65 C CB -0.904 26.886 27.740 0.083 0.000 2.284 65 C HN 0.439 nan 8.230 nan 0.000 0.523 66 L N 0.587 121.847 121.223 0.062 0.000 2.313 66 L HA 0.146 4.486 4.340 0.000 0.000 0.214 66 L C 2.206 179.127 176.870 0.085 0.000 1.119 66 L CA 1.399 56.282 54.840 0.070 0.000 0.809 66 L CB -0.546 41.482 42.059 -0.051 0.000 0.933 66 L HN 0.341 nan 8.230 nan 0.000 0.449 67 M N -1.934 117.696 119.600 0.048 0.000 2.132 67 M HA -0.172 4.308 4.480 0.000 0.000 0.263 67 M C 1.878 178.259 176.300 0.135 0.000 1.065 67 M CA 1.571 56.913 55.300 0.070 0.000 1.122 67 M CB -0.001 32.647 32.600 0.081 0.000 1.365 67 M HN 0.085 nan 8.290 nan 0.000 0.411 68 V N -0.269 119.725 119.914 0.133 0.000 2.667 68 V HA -0.171 3.949 4.120 0.000 0.000 0.252 68 V C 2.368 178.533 176.094 0.118 0.000 1.065 68 V CA 1.745 64.114 62.300 0.114 0.000 1.083 68 V CB -0.836 31.041 31.823 0.091 0.000 0.692 68 V HN 0.687 nan 8.190 nan 0.000 0.468 69 S N -0.335 115.455 115.700 0.151 0.000 2.377 69 S HA -0.075 4.395 4.470 0.000 0.000 0.223 69 S C 1.873 176.557 174.600 0.139 0.000 1.030 69 S CA 0.954 59.234 58.200 0.134 0.000 0.970 69 S CB -0.625 62.661 63.200 0.143 0.000 0.830 69 S HN 0.401 nan 8.310 nan 0.000 0.473 70 F N 1.289 121.243 119.950 0.006 0.000 2.325 70 F HA 0.289 4.817 4.527 0.000 0.000 0.299 70 F C 1.979 177.785 175.800 0.011 0.000 1.090 70 F CA -0.004 57.997 58.000 0.001 0.000 1.392 70 F CB -0.515 38.484 39.000 -0.002 0.000 1.053 70 F HN 0.194 nan 8.300 nan 0.000 0.521 71 L N -0.494 120.842 121.223 0.189 0.000 2.056 71 L HA -0.127 4.213 4.340 0.000 0.000 0.207 71 L C 1.698 178.615 176.870 0.079 0.000 1.078 71 L CA 1.446 56.356 54.840 0.116 0.000 0.749 71 L CB -0.458 41.661 42.059 0.100 0.000 0.901 71 L HN 0.039 nan 8.230 nan 0.000 0.433 72 L N -0.182 121.082 121.223 0.069 0.000 2.693 72 L HA 0.179 4.519 4.340 0.000 0.000 0.242 72 L C 0.069 176.960 176.870 0.034 0.000 1.157 72 L CA 0.003 54.876 54.840 0.055 0.000 0.929 72 L CB -0.705 41.388 42.059 0.056 0.000 1.103 72 L HN 0.201 nan 8.230 nan 0.000 0.430 73 L N 0.000 121.223 121.223 -0.001 0.000 2.949 73 L HA 0.000 4.340 4.340 0.000 0.000 0.249 73 L CA 0.000 nan 54.840 nan 0.000 0.813 73 L CB 0.000 nan 42.059 nan 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502