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_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.283 177.300 -0.029 0.000 1.155 2 P CA 0.000 63.076 63.100 -0.039 0.000 0.800 2 P CB 0.000 31.674 31.700 -0.043 0.000 0.726 3 I N 1.518 122.071 120.570 -0.028 0.000 2.405 3 I HA 0.283 4.453 4.170 0.000 0.000 0.280 3 I C -0.216 175.891 176.117 -0.017 0.000 1.027 3 I CA -0.500 60.788 61.300 -0.021 0.000 1.161 3 I CB 1.410 39.395 38.000 -0.024 0.000 1.300 3 I HN 0.297 nan 8.210 nan 0.000 0.463 4 T N 2.835 117.382 114.554 -0.012 0.000 2.939 4 T HA 0.039 4.389 4.350 0.000 0.000 0.319 4 T C 1.220 175.916 174.700 -0.007 0.000 1.082 4 T CA -0.368 61.727 62.100 -0.009 0.000 1.133 4 T CB 1.125 69.990 68.868 -0.005 0.000 1.019 4 T HN 0.527 nan 8.240 nan 0.000 0.548 5 K N 1.245 121.641 120.400 -0.007 0.000 2.044 5 K HA -0.169 4.151 4.320 0.000 0.000 0.210 5 K C 2.336 178.935 176.600 -0.002 0.000 1.049 5 K CA 1.559 57.842 56.287 -0.005 0.000 0.927 5 K CB -0.081 32.417 32.500 -0.005 0.000 0.713 5 K HN 0.616 nan 8.250 nan 0.000 0.443 6 E N 1.238 121.437 120.200 -0.001 0.000 2.021 6 E HA -0.232 4.118 4.350 0.000 0.000 0.200 6 E C 1.946 178.549 176.600 0.005 0.000 1.015 6 E CA 1.093 57.495 56.400 0.003 0.000 0.824 6 E CB -0.475 29.226 29.700 0.002 0.000 0.762 6 E HN 0.255 nan 8.360 nan 0.000 0.454 7 E N 0.981 121.183 120.200 0.003 0.000 2.136 7 E HA -0.254 4.096 4.350 0.000 0.000 0.208 7 E C 2.019 178.623 176.600 0.008 0.000 1.035 7 E CA 1.506 57.909 56.400 0.006 0.000 0.838 7 E CB -0.195 29.506 29.700 0.000 0.000 0.748 7 E HN 0.254 nan 8.360 nan 0.000 0.459 8 K N 0.379 120.779 120.400 0.001 0.000 1.965 8 K HA -0.169 4.151 4.320 0.000 0.000 0.214 8 K C 2.310 178.915 176.600 0.008 0.000 1.042 8 K CA 1.608 57.894 56.287 -0.001 0.000 0.950 8 K CB -0.131 32.363 32.500 -0.009 0.000 0.733 8 K HN 0.044 nan 8.250 nan 0.000 0.441 9 Q N 0.566 120.370 119.800 0.007 0.000 2.133 9 Q HA -0.264 4.077 4.340 0.000 0.000 0.208 9 Q C 1.945 177.959 176.000 0.023 0.000 0.991 9 Q CA 2.276 58.086 55.803 0.011 0.000 0.867 9 Q CB -0.253 28.489 28.738 0.007 0.000 0.911 9 Q HN 0.323 nan 8.270 nan 0.000 0.417 10 K N 0.332 120.746 120.400 0.023 0.000 2.211 10 K HA -0.136 4.184 4.320 0.000 0.000 0.204 10 K C 1.588 178.222 176.600 0.057 0.000 1.047 10 K CA 1.665 57.970 56.287 0.029 0.000 0.935 10 K CB -0.352 32.161 32.500 0.023 0.000 0.728 10 K HN 0.040 nan 8.250 nan 0.000 0.452 11 V N 1.019 120.977 119.914 0.074 0.000 2.535 11 V HA -0.062 4.058 4.120 0.000 0.000 0.246 11 V C 2.315 178.523 176.094 0.191 0.000 1.045 11 V CA 1.327 63.715 62.300 0.148 0.000 1.058 11 V CB -0.405 31.472 31.823 0.090 0.000 0.689 11 V HN 0.290 nan 8.190 nan 0.000 0.461 12 I N 0.168 120.792 120.570 0.090 0.000 2.163 12 I HA -0.334 3.836 4.170 0.000 0.000 0.243 12 I C 2.726 178.893 176.117 0.082 0.000 1.085 12 I CA 1.787 63.130 61.300 0.071 0.000 1.347 12 I CB -0.527 37.485 38.000 0.019 0.000 1.044 12 I HN 0.371 nan 8.210 nan 0.000 0.408 13 Q N 0.487 120.317 119.800 0.051 0.000 2.061 13 Q HA -0.289 4.051 4.340 0.000 0.000 0.204 13 Q C 2.077 178.088 176.000 0.018 0.000 0.984 13 Q CA 1.854 57.670 55.803 0.022 0.000 0.846 13 Q CB -0.322 28.423 28.738 0.011 0.000 0.902 13 Q HN 0.331 nan 8.270 nan 0.000 0.421 14 E N 0.000 120.222 120.200 0.036 0.000 2.393 14 E HA -0.179 4.171 4.350 0.000 0.000 0.201 14 E C 0.674 177.118 176.600 -0.260 0.000 1.025 14 E CA 1.244 57.599 56.400 -0.075 0.000 0.856 14 E CB 0.008 29.694 29.700 -0.024 0.000 0.771 14 E HN 0.370 nan 8.360 nan 0.000 0.526 15 F N -0.857 119.067 119.950 -0.044 0.000 2.699 15 F HA 0.471 4.998 4.527 -0.000 0.000 0.295 15 F C 0.977 176.732 175.800 -0.075 0.000 1.052 15 F CA 0.193 58.163 58.000 -0.050 0.000 1.239 15 F CB -0.477 38.496 39.000 -0.046 0.000 1.018 15 F HN -0.031 nan 8.300 nan 0.000 0.627 16 A N 1.670 124.526 122.820 0.060 0.000 2.615 16 A HA -0.113 4.207 4.320 0.000 0.000 0.240 16 A C 1.530 179.035 177.584 -0.131 0.000 1.003 16 A CA 0.072 52.052 52.037 -0.095 0.000 0.778 16 A CB 0.201 19.114 19.000 -0.145 0.000 0.907 16 A HN 0.300 nan 8.150 nan 0.000 0.507 17 R N 1.015 121.373 120.500 -0.237 0.000 2.081 17 R HA -0.056 4.284 4.340 0.000 0.000 0.235 17 R C 0.243 176.539 176.300 -0.007 0.000 1.131 17 R CA 1.756 57.794 56.100 -0.104 0.000 0.960 17 R CB -0.719 29.553 30.300 -0.047 0.000 0.856 17 R HN 0.891 nan 8.270 nan 0.000 0.436 18 F N -2.232 117.736 119.950 0.031 0.000 2.662 18 F HA 0.543 5.070 4.527 -0.000 0.000 0.312 18 F C -2.896 172.917 175.800 0.021 0.000 1.113 18 F CA -3.842 54.170 58.000 0.021 0.000 0.951 18 F CB 0.200 39.211 39.000 0.019 0.000 1.344 18 F HN -0.305 nan 8.300 nan 0.000 0.462 19 P HA 0.207 nan 4.420 nan 0.000 0.257 19 P C 0.626 178.042 177.300 0.193 0.000 1.162 19 P CA 2.121 65.319 63.100 0.163 0.000 0.762 19 P CB 0.149 31.941 31.700 0.153 0.000 0.753 20 G N 2.205 111.039 108.800 0.056 0.000 2.137 20 G HA2 -0.220 3.740 3.960 0.000 0.000 0.237 20 G HA3 -0.220 3.740 3.960 0.000 0.000 0.237 20 G C -0.106 174.771 174.900 -0.038 0.000 1.002 20 G CA -0.111 45.020 45.100 0.051 0.000 0.702 20 G HN 0.673 nan 8.290 nan 0.000 0.515 21 D N 0.682 120.930 120.400 -0.253 0.000 2.365 21 D HA 0.531 5.171 4.640 0.000 0.000 0.237 21 D C 1.679 177.868 176.300 -0.186 0.000 1.190 21 D CA 0.567 54.316 54.000 -0.418 0.000 0.867 21 D CB 0.676 41.011 40.800 -0.776 0.000 1.050 21 D HN 0.265 nan 8.370 nan 0.000 0.491 22 T N -0.078 114.413 114.554 -0.104 0.000 3.045 22 T HA 0.165 4.515 4.350 0.000 0.000 0.239 22 T C 1.716 176.384 174.700 -0.053 0.000 1.008 22 T CA 0.353 62.418 62.100 -0.058 0.000 1.143 22 T CB -0.194 68.659 68.868 -0.026 0.000 0.894 22 T HN 0.282 nan 8.240 nan 0.000 0.451 23 G N 1.423 110.199 108.800 -0.040 0.000 3.233 23 G HA2 0.333 4.293 3.960 0.000 0.000 0.227 23 G HA3 0.333 4.293 3.960 0.000 0.000 0.227 23 G C 0.368 175.255 174.900 -0.022 0.000 1.175 23 G CA -0.389 44.694 45.100 -0.027 0.000 0.781 23 G HN 0.474 nan 8.290 nan 0.000 0.542 24 S N 0.278 115.954 115.700 -0.041 0.000 2.573 24 S HA 0.132 4.602 4.470 0.000 0.000 0.277 24 S C 1.863 176.469 174.600 0.010 0.000 1.346 24 S CA 0.069 58.263 58.200 -0.009 0.000 1.034 24 S CB 1.126 64.298 63.200 -0.046 0.000 0.879 24 S HN 0.329 nan 8.310 nan 0.000 0.528 25 T N 2.896 117.484 114.554 0.058 0.000 2.665 25 T HA -0.190 4.160 4.350 0.000 0.000 0.268 25 T C 1.610 176.330 174.700 0.033 0.000 1.035 25 T CA 1.867 64.011 62.100 0.074 0.000 1.151 25 T CB -0.445 68.523 68.868 0.167 0.000 0.862 25 T HN 0.599 nan 8.240 nan 0.000 0.438 26 E N 0.741 120.967 120.200 0.044 0.000 2.023 26 E HA -0.102 4.248 4.350 0.000 0.000 0.196 26 E C 2.442 178.978 176.600 -0.107 0.000 1.003 26 E CA 1.022 57.436 56.400 0.022 0.000 0.809 26 E CB -0.985 28.804 29.700 0.148 0.000 0.755 26 E HN 0.276 nan 8.360 nan 0.000 0.449 27 V N 1.155 121.036 119.914 -0.055 0.000 2.233 27 V HA -0.413 3.707 4.120 0.000 0.000 0.252 27 V C 2.323 178.310 176.094 -0.178 0.000 1.063 27 V CA 2.421 64.654 62.300 -0.111 0.000 1.032 27 V CB -0.897 30.895 31.823 -0.051 0.000 0.645 27 V HN 0.303 nan 8.190 nan 0.000 0.446 28 Q N -0.449 119.286 119.800 -0.109 0.000 1.956 28 Q HA -0.225 4.115 4.340 0.000 0.000 0.208 28 Q C 2.367 178.284 176.000 -0.140 0.000 0.998 28 Q CA 2.462 58.205 55.803 -0.101 0.000 0.855 28 Q CB -0.589 28.114 28.738 -0.058 0.000 0.928 28 Q HN 0.552 nan 8.270 nan 0.000 0.418 29 V N 1.178 121.014 119.914 -0.129 0.000 2.370 29 V HA -0.369 3.751 4.120 0.000 0.000 0.252 29 V C 2.250 178.190 176.094 -0.258 0.000 1.068 29 V CA 1.910 64.123 62.300 -0.144 0.000 1.061 29 V CB -1.215 30.547 31.823 -0.102 0.000 0.656 29 V HN 0.475 nan 8.190 nan 0.000 0.455 30 A N -0.048 122.497 122.820 -0.458 0.000 1.841 30 A HA -0.205 4.115 4.320 0.000 0.000 0.216 30 A C 2.198 179.563 177.584 -0.364 0.000 1.199 30 A CA 2.188 53.794 52.037 -0.717 0.000 0.621 30 A CB -0.702 17.476 19.000 -1.370 0.000 0.835 30 A HN 0.482 nan 8.150 nan 0.000 0.445 31 L N -0.505 120.560 121.223 -0.263 0.000 2.021 31 L HA -0.278 4.062 4.340 0.000 0.000 0.215 31 L C 2.692 179.494 176.870 -0.114 0.000 1.074 31 L CA 1.600 56.351 54.840 -0.147 0.000 0.760 31 L CB -0.793 41.201 42.059 -0.108 0.000 0.889 31 L HN 0.419 nan 8.230 nan 0.000 0.433 32 L N -0.747 120.409 121.223 -0.112 0.000 1.989 32 L HA -0.230 4.110 4.340 0.000 0.000 0.211 32 L C 2.647 179.471 176.870 -0.076 0.000 1.071 32 L CA 1.960 56.752 54.840 -0.081 0.000 0.749 32 L CB -1.211 40.805 42.059 -0.072 0.000 0.890 32 L HN 0.340 nan 8.230 nan 0.000 0.431 33 T N 0.248 114.745 114.554 -0.095 0.000 2.822 33 T HA -0.222 4.128 4.350 0.000 0.000 0.270 33 T C 1.829 176.495 174.700 -0.058 0.000 1.064 33 T CA 1.191 63.247 62.100 -0.074 0.000 1.131 33 T CB -0.224 68.591 68.868 -0.088 0.000 0.858 33 T HN 0.260 nan 8.240 nan 0.000 0.483 34 L N 0.411 121.593 121.223 -0.069 0.000 2.007 34 L HA -0.009 4.331 4.340 0.000 0.000 0.205 34 L C 2.876 179.724 176.870 -0.036 0.000 1.073 34 L CA 1.297 56.110 54.840 -0.046 0.000 0.744 34 L CB -0.174 41.855 42.059 -0.050 0.000 0.898 34 L HN 0.082 nan 8.230 nan 0.000 0.435 35 R N -0.138 120.336 120.500 -0.043 0.000 2.096 35 R HA -0.162 4.178 4.340 0.000 0.000 0.235 35 R C 2.201 178.483 176.300 -0.030 0.000 1.127 35 R CA 1.583 57.661 56.100 -0.036 0.000 0.968 35 R CB -0.366 29.910 30.300 -0.040 0.000 0.861 35 R HN 0.440 nan 8.270 nan 0.000 0.440 36 I N 1.113 121.663 120.570 -0.034 0.000 2.113 36 I HA -0.329 3.841 4.170 0.000 0.000 0.238 36 I C 1.780 177.887 176.117 -0.015 0.000 1.070 36 I CA 1.629 62.912 61.300 -0.028 0.000 1.332 36 I CB -0.479 37.501 38.000 -0.034 0.000 1.044 36 I HN 0.300 nan 8.210 nan 0.000 0.402 37 N N 0.088 118.779 118.700 -0.015 0.000 2.094 37 N HA -0.217 4.523 4.740 0.000 0.000 0.191 37 N C 1.950 177.463 175.510 0.005 0.000 1.023 37 N CA 0.925 53.973 53.050 -0.004 0.000 0.857 37 N CB -0.026 38.458 38.487 -0.005 0.000 1.013 37 N HN 0.227 nan 8.380 nan 0.000 0.426 38 R N 1.333 121.833 120.500 -0.001 0.000 2.088 38 R HA -0.108 4.232 4.340 0.000 0.000 0.232 38 R C 2.376 178.692 176.300 0.026 0.000 1.136 38 R CA 0.929 57.032 56.100 0.004 0.000 0.926 38 R CB -1.391 28.901 30.300 -0.013 0.000 0.837 38 R HN 0.338 nan 8.270 nan 0.000 0.429 39 L N 1.072 122.309 121.223 0.024 0.000 2.079 39 L HA -0.161 4.179 4.340 0.000 0.000 0.210 39 L C 2.046 178.959 176.870 0.071 0.000 1.081 39 L CA 1.572 56.453 54.840 0.068 0.000 0.752 39 L CB -0.291 41.793 42.059 0.042 0.000 0.896 39 L HN 0.089 nan 8.230 nan 0.000 0.433 40 S N -0.125 115.595 115.700 0.033 0.000 2.392 40 S HA -0.256 4.214 4.470 0.000 0.000 0.232 40 S C 1.749 176.373 174.600 0.040 0.000 1.041 40 S CA 1.797 60.014 58.200 0.029 0.000 1.026 40 S CB -0.282 62.927 63.200 0.015 0.000 0.845 40 S HN 0.507 nan 8.310 nan 0.000 0.465 41 E N 0.536 120.764 120.200 0.047 0.000 2.033 41 E HA -0.072 4.278 4.350 0.000 0.000 0.189 41 E C 1.854 178.492 176.600 0.064 0.000 0.979 41 E CA 0.977 57.407 56.400 0.050 0.000 0.802 41 E CB -0.442 29.285 29.700 0.045 0.000 0.763 41 E HN 0.600 nan 8.360 nan 0.000 0.449 42 H N 0.198 119.248 119.070 -0.034 0.000 2.437 42 H HA -0.139 4.417 4.556 0.000 0.000 0.296 42 H C 1.474 176.769 175.328 -0.054 0.000 1.121 42 H CA 1.965 57.953 56.048 -0.101 0.000 1.255 42 H CB -0.204 29.475 29.762 -0.138 0.000 1.366 42 H HN 0.181 nan 8.280 nan 0.000 0.512 43 L N -0.514 120.618 121.223 -0.151 0.000 2.477 43 L HA 0.022 4.362 4.340 0.000 0.000 0.220 43 L C 2.259 179.115 176.870 -0.023 0.000 1.106 43 L CA 0.152 54.909 54.840 -0.138 0.000 0.851 43 L CB -0.199 41.859 42.059 -0.002 0.000 0.994 43 L HN 0.057 nan 8.230 nan 0.000 0.462 44 K N 0.604 121.010 120.400 0.009 0.000 2.113 44 K HA -0.119 4.201 4.320 0.000 0.000 0.208 44 K C 1.961 178.580 176.600 0.032 0.000 1.047 44 K CA 1.241 57.545 56.287 0.027 0.000 0.928 44 K CB -0.366 32.154 32.500 0.034 0.000 0.716 44 K HN 0.227 nan 8.250 nan 0.000 0.446 45 V N 0.148 120.103 119.914 0.068 0.000 2.339 45 V HA -0.105 4.015 4.120 0.000 0.000 0.234 45 V C 0.527 176.651 176.094 0.050 0.000 1.053 45 V CA 0.764 63.124 62.300 0.101 0.000 1.042 45 V CB -0.791 31.196 31.823 0.273 0.000 0.678 45 V HN 0.210 nan 8.190 nan 0.000 0.475 46 H N 1.817 120.776 119.070 -0.184 0.000 3.901 46 H HA 0.125 4.681 4.556 0.000 0.000 0.233 46 H C 1.039 176.254 175.328 -0.189 0.000 1.479 46 H CA 0.008 55.927 56.048 -0.215 0.000 1.555 46 H CB -0.872 28.670 29.762 -0.366 0.000 1.802 46 H HN 0.407 nan 8.280 nan 0.000 0.666 47 K N 0.964 121.335 120.400 -0.049 0.000 2.525 47 K HA -0.031 4.289 4.320 0.000 0.000 0.192 47 K C 1.302 177.836 176.600 -0.110 0.000 1.029 47 K CA 0.557 56.817 56.287 -0.045 0.000 1.029 47 K CB 0.401 32.886 32.500 -0.026 0.000 0.814 47 K HN 0.371 nan 8.250 nan 0.000 0.503 48 K N 0.737 121.030 120.400 -0.177 0.000 2.244 48 K HA -0.048 4.272 4.320 0.000 0.000 0.200 48 K C 0.471 176.748 176.600 -0.538 0.000 1.052 48 K CA 0.274 56.345 56.287 -0.361 0.000 0.980 48 K CB 0.187 32.558 32.500 -0.215 0.000 0.838 48 K HN -0.029 nan 8.250 nan 0.000 0.481 49 D N 1.680 121.958 120.400 -0.203 0.000 2.685 49 D HA -0.110 4.530 4.640 0.000 0.000 0.230 49 D C 0.904 177.225 176.300 0.035 0.000 1.098 49 D CA 0.423 54.392 54.000 -0.052 0.000 1.246 49 D CB -0.142 40.697 40.800 0.065 0.000 1.136 49 D HN 0.184 nan 8.370 nan 0.000 0.472 50 H N 1.376 120.537 119.070 0.152 0.000 2.270 50 H HA -0.137 4.419 4.556 0.000 0.000 0.299 50 H C 1.487 176.927 175.328 0.187 0.000 1.077 50 H CA 1.551 57.674 56.048 0.124 0.000 1.294 50 H CB -0.633 29.163 29.762 0.058 0.000 1.371 50 H HN 0.540 nan 8.280 nan 0.000 0.491 51 H N 0.447 119.643 119.070 0.210 0.000 2.375 51 H HA -0.152 4.404 4.556 0.000 0.000 0.289 51 H C 2.510 177.921 175.328 0.137 0.000 1.121 51 H CA 1.927 58.061 56.048 0.144 0.000 1.207 51 H CB -0.330 29.492 29.762 0.100 0.000 1.355 51 H HN 0.172 nan 8.280 nan 0.000 0.486 52 S N -1.039 114.824 115.700 0.273 0.000 2.383 52 S HA -0.185 4.285 4.470 0.000 0.000 0.227 52 S C 2.055 176.765 174.600 0.182 0.000 1.026 52 S CA 0.915 59.237 58.200 0.204 0.000 0.981 52 S CB -0.259 63.087 63.200 0.243 0.000 0.818 52 S HN 0.624 nan 8.310 nan 0.000 0.472 53 H N 1.884 121.024 119.070 0.117 0.000 2.422 53 H HA -0.045 4.511 4.556 0.000 0.000 0.298 53 H C 2.350 177.710 175.328 0.053 0.000 1.098 53 H CA 1.648 57.747 56.048 0.086 0.000 1.315 53 H CB -0.130 29.696 29.762 0.108 0.000 1.382 53 H HN 0.310 nan 8.280 nan 0.000 0.523 54 R N 0.201 120.796 120.500 0.159 0.000 2.073 54 R HA -0.091 4.249 4.340 0.000 0.000 0.234 54 R C 2.668 178.958 176.300 -0.017 0.000 1.134 54 R CA 1.356 57.494 56.100 0.064 0.000 0.952 54 R CB -0.701 29.629 30.300 0.049 0.000 0.850 54 R HN 0.376 nan 8.270 nan 0.000 0.433 55 G N 1.926 110.732 108.800 0.010 0.000 2.505 55 G HA2 -0.329 3.631 3.960 0.000 0.000 0.220 55 G HA3 -0.329 3.631 3.960 0.000 0.000 0.220 55 G C 1.333 176.204 174.900 -0.048 0.000 1.145 55 G CA 1.091 46.186 45.100 -0.007 0.000 0.761 55 G HN 0.366 nan 8.290 nan 0.000 0.571 56 L N 0.543 121.711 121.223 -0.090 0.000 1.994 56 L HA 0.042 4.382 4.340 0.000 0.000 0.208 56 L C 2.751 179.520 176.870 -0.168 0.000 1.071 56 L CA 1.509 56.261 54.840 -0.147 0.000 0.745 56 L CB -0.733 41.183 42.059 -0.238 0.000 0.892 56 L HN 0.239 nan 8.230 nan 0.000 0.431 57 L N -1.033 120.049 121.223 -0.235 0.000 2.051 57 L HA -0.321 4.019 4.340 0.000 0.000 0.214 57 L C 2.667 179.493 176.870 -0.074 0.000 1.076 57 L CA 2.088 56.840 54.840 -0.146 0.000 0.758 57 L CB -0.568 41.437 42.059 -0.090 0.000 0.890 57 L HN 0.425 nan 8.230 nan 0.000 0.433 58 M N -1.377 118.188 119.600 -0.059 0.000 2.117 58 M HA -0.248 4.232 4.480 0.000 0.000 0.262 58 M C 2.377 178.654 176.300 -0.038 0.000 1.065 58 M CA 1.802 57.079 55.300 -0.037 0.000 1.114 58 M CB -0.527 32.056 32.600 -0.028 0.000 1.361 58 M HN 0.301 nan 8.290 nan 0.000 0.408 59 M N -0.097 119.475 119.600 -0.046 0.000 2.086 59 M HA -0.161 4.319 4.480 0.000 0.000 0.261 59 M C 2.276 178.553 176.300 -0.039 0.000 1.067 59 M CA 1.320 56.595 55.300 -0.042 0.000 1.116 59 M CB -0.721 31.852 32.600 -0.046 0.000 1.348 59 M HN 0.081 nan 8.290 nan 0.000 0.407 60 V N 0.678 120.565 119.914 -0.045 0.000 2.380 60 V HA -0.234 3.886 4.120 0.000 0.000 0.251 60 V C 2.484 178.566 176.094 -0.020 0.000 1.063 60 V CA 2.119 64.399 62.300 -0.033 0.000 1.055 60 V CB -1.723 30.077 31.823 -0.038 0.000 0.657 60 V HN 0.653 nan 8.190 nan 0.000 0.455 61 G N -1.038 107.749 108.800 -0.022 0.000 2.637 61 G HA2 -0.352 3.608 3.960 0.000 0.000 0.215 61 G HA3 -0.352 3.608 3.960 0.000 0.000 0.215 61 G C 1.389 176.284 174.900 -0.009 0.000 1.289 61 G CA 0.972 46.064 45.100 -0.012 0.000 0.816 61 G HN 0.442 nan 8.290 nan 0.000 0.580 62 Q N 0.170 119.961 119.800 -0.015 0.000 2.268 62 Q HA -0.188 4.152 4.340 0.000 0.000 0.213 62 Q C 2.433 178.428 176.000 -0.009 0.000 0.995 62 Q CA 2.146 57.939 55.803 -0.016 0.000 0.901 62 Q CB -0.321 28.402 28.738 -0.024 0.000 0.921 62 Q HN 0.588 nan 8.270 nan 0.000 0.421 63 R N -0.838 119.656 120.500 -0.010 0.000 2.064 63 R HA -0.016 4.324 4.340 0.000 0.000 0.228 63 R C 2.285 178.600 176.300 0.024 0.000 1.144 63 R CA 1.290 57.389 56.100 -0.002 0.000 0.932 63 R CB -0.112 30.180 30.300 -0.014 0.000 0.833 63 R HN 0.188 nan 8.270 nan 0.000 0.429 64 R N 0.047 120.562 120.500 0.025 0.000 2.133 64 R HA -0.215 4.125 4.340 0.000 0.000 0.247 64 R C 2.411 178.743 176.300 0.053 0.000 1.151 64 R CA 1.763 57.890 56.100 0.045 0.000 0.971 64 R CB -0.352 29.967 30.300 0.032 0.000 0.866 64 R HN 0.215 nan 8.270 nan 0.000 0.447 65 R N 0.742 121.264 120.500 0.036 0.000 2.073 65 R HA -0.074 4.266 4.340 0.000 0.000 0.234 65 R C 2.390 178.731 176.300 0.068 0.000 1.134 65 R CA 1.190 57.313 56.100 0.039 0.000 0.952 65 R CB -0.283 30.025 30.300 0.013 0.000 0.850 65 R HN 0.142 nan 8.270 nan 0.000 0.433 66 L N 0.297 121.556 121.223 0.060 0.000 1.955 66 L HA -0.265 4.075 4.340 0.000 0.000 0.213 66 L C 2.437 179.413 176.870 0.177 0.000 1.072 66 L CA 1.543 56.440 54.840 0.096 0.000 0.755 66 L CB -0.667 41.425 42.059 0.057 0.000 0.888 66 L HN 0.289 nan 8.230 nan 0.000 0.432 67 L N -0.620 120.695 121.223 0.153 0.000 1.997 67 L HA -0.334 4.006 4.340 0.000 0.000 0.216 67 L C 2.895 179.865 176.870 0.167 0.000 1.074 67 L CA 1.539 56.515 54.840 0.227 0.000 0.763 67 L CB -0.610 41.601 42.059 0.254 0.000 0.890 67 L HN 0.304 nan 8.230 nan 0.000 0.434 68 R N -0.895 119.667 120.500 0.103 0.000 2.113 68 R HA -0.291 4.049 4.340 0.000 0.000 0.244 68 R C 2.437 178.750 176.300 0.022 0.000 1.142 68 R CA 2.447 58.558 56.100 0.019 0.000 0.953 68 R CB -0.590 29.732 30.300 0.036 0.000 0.860 68 R HN 0.355 nan 8.270 nan 0.000 0.438 69 Y N 0.835 121.124 120.300 -0.019 0.000 2.165 69 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 69 Y C 2.052 177.944 175.900 -0.014 0.000 1.155 69 Y CA 1.486 59.577 58.100 -0.015 0.000 1.164 69 Y CB -0.412 38.050 38.460 0.003 0.000 0.978 69 Y HN 0.069 nan 8.280 nan 0.000 0.513 70 L N 0.569 121.786 121.223 -0.011 0.000 1.955 70 L HA -0.255 4.085 4.340 0.000 0.000 0.213 70 L C 2.406 179.170 176.870 -0.177 0.000 1.072 70 L CA 2.197 56.996 54.840 -0.067 0.000 0.755 70 L CB -1.446 40.732 42.059 0.199 0.000 0.888 70 L HN 0.346 nan 8.230 nan 0.000 0.432 71 Q N 0.191 119.813 119.800 -0.297 0.000 2.124 71 Q HA -0.318 4.022 4.340 0.000 0.000 0.215 71 Q C 2.357 178.142 176.000 -0.359 0.000 1.015 71 Q CA 2.710 58.094 55.803 -0.698 0.000 0.890 71 Q CB -0.385 27.802 28.738 -0.919 0.000 0.966 71 Q HN 0.510 nan 8.270 nan 0.000 0.412 72 R N -0.277 120.052 120.500 -0.286 0.000 2.075 72 R HA -0.138 4.202 4.340 0.000 0.000 0.230 72 R C 2.076 178.231 176.300 -0.242 0.000 1.140 72 R CA 1.532 57.497 56.100 -0.225 0.000 0.928 72 R CB -0.078 30.118 30.300 -0.174 0.000 0.834 72 R HN 0.131 nan 8.270 nan 0.000 0.429 73 E N 0.973 120.943 120.200 -0.383 0.000 1.984 73 E HA -0.155 4.195 4.350 0.000 0.000 0.203 73 E C 0.089 176.580 176.600 -0.181 0.000 0.998 73 E CA 1.104 57.305 56.400 -0.331 0.000 0.865 73 E CB -0.611 28.765 29.700 -0.540 0.000 0.806 73 E HN 0.359 nan 8.360 nan 0.000 0.504 74 D N 1.366 121.679 120.400 -0.145 0.000 2.485 74 D HA 0.065 4.705 4.640 0.000 0.000 0.221 74 D C -1.763 174.526 176.300 -0.018 0.000 1.112 74 D CA -1.918 52.049 54.000 -0.055 0.000 0.911 74 D CB 1.010 41.801 40.800 -0.014 0.000 1.019 74 D HN -0.091 nan 8.370 nan 0.000 0.516 75 P HA -0.177 nan 4.420 nan 0.000 0.222 75 P C 0.962 178.323 177.300 0.102 0.000 1.142 75 P CA 0.791 63.893 63.100 0.002 0.000 0.788 75 P CB 0.756 32.438 31.700 -0.030 0.000 0.767 76 E N 1.092 121.333 120.200 0.069 0.000 2.004 76 E HA -0.113 4.237 4.350 0.000 0.000 0.192 76 E C 2.334 178.990 176.600 0.092 0.000 0.987 76 E CA 1.142 57.585 56.400 0.072 0.000 0.822 76 E CB -0.781 28.945 29.700 0.042 0.000 0.779 76 E HN -0.042 nan 8.360 nan 0.000 0.458 77 R N -0.780 119.769 120.500 0.082 0.000 2.165 77 R HA -0.264 4.076 4.340 0.000 0.000 0.254 77 R C 2.452 178.813 176.300 0.101 0.000 1.153 77 R CA 1.896 58.045 56.100 0.082 0.000 0.971 77 R CB -0.872 29.478 30.300 0.084 0.000 0.878 77 R HN 0.334 nan 8.270 nan 0.000 0.449 78 Y N 1.452 121.758 120.300 0.010 0.000 2.014 78 Y HA -0.310 4.240 4.550 0.000 0.000 0.270 78 Y C 2.351 178.262 175.900 0.019 0.000 1.145 78 Y CA 1.790 59.897 58.100 0.011 0.000 1.106 78 Y CB -0.355 38.102 38.460 -0.006 0.000 0.968 78 Y HN -0.092 nan 8.280 nan 0.000 0.484 79 R N 0.195 120.731 120.500 0.059 0.000 2.154 79 R HA -0.256 4.084 4.340 0.000 0.000 0.248 79 R C 2.358 178.601 176.300 -0.096 0.000 1.155 79 R CA 1.100 57.172 56.100 -0.048 0.000 0.979 79 R CB -0.709 29.640 30.300 0.081 0.000 0.869 79 R HN 0.543 nan 8.270 nan 0.000 0.452 80 A N 1.283 124.077 122.820 -0.043 0.000 1.832 80 A HA -0.128 4.192 4.320 0.000 0.000 0.214 80 A C 2.137 179.698 177.584 -0.040 0.000 1.200 80 A CA 0.830 52.851 52.037 -0.026 0.000 0.610 80 A CB -0.759 18.246 19.000 0.009 0.000 0.842 80 A HN 0.242 nan 8.150 nan 0.000 0.444 81 L N -0.214 120.990 121.223 -0.031 0.000 2.034 81 L HA -0.275 4.065 4.340 0.000 0.000 0.217 81 L C 2.507 179.345 176.870 -0.054 0.000 1.077 81 L CA 1.848 56.694 54.840 0.010 0.000 0.769 81 L CB -0.477 41.580 42.059 -0.002 0.000 0.890 81 L HN 0.489 nan 8.230 nan 0.000 0.435 82 I N -0.647 119.799 120.570 -0.208 0.000 2.032 82 I HA -0.370 3.800 4.170 0.000 0.000 0.231 82 I C 2.634 178.698 176.117 -0.088 0.000 1.035 82 I CA 1.703 62.885 61.300 -0.198 0.000 1.312 82 I CB -0.740 37.071 38.000 -0.316 0.000 1.041 82 I HN 0.388 nan 8.210 nan 0.000 0.390 83 E N 1.904 122.055 120.200 -0.083 0.000 2.095 83 E HA -0.358 3.992 4.350 0.000 0.000 0.212 83 E C 2.107 178.699 176.600 -0.012 0.000 1.044 83 E CA 2.294 58.671 56.400 -0.039 0.000 0.857 83 E CB -0.366 29.313 29.700 -0.034 0.000 0.764 83 E HN 0.356 nan 8.360 nan 0.000 0.462 84 K N -0.166 120.234 120.400 0.001 0.000 2.228 84 K HA -0.164 4.156 4.320 0.000 0.000 0.205 84 K C 2.233 178.888 176.600 0.091 0.000 1.045 84 K CA 1.315 57.622 56.287 0.033 0.000 0.931 84 K CB 0.019 32.550 32.500 0.050 0.000 0.727 84 K HN 0.152 nan 8.250 nan 0.000 0.458 85 L N -2.319 118.954 121.223 0.083 0.000 2.597 85 L HA 0.220 4.560 4.340 0.000 0.000 0.188 85 L C 1.209 178.099 176.870 0.033 0.000 1.333 85 L CA 0.547 55.436 54.840 0.083 0.000 1.543 85 L CB 0.192 42.270 42.059 0.032 0.000 1.504 85 L HN 0.342 nan 8.230 nan 0.000 0.813 86 G N -0.165 108.636 108.800 0.003 0.000 4.398 86 G HA2 0.130 4.090 3.960 0.000 0.000 0.224 86 G HA3 0.130 4.090 3.960 0.000 0.000 0.224 86 G C -0.397 174.495 174.900 -0.012 0.000 0.991 86 G CA -0.632 44.466 45.100 -0.003 0.000 1.262 86 G HN 0.064 nan 8.290 nan 0.000 0.704 87 I N 0.634 121.188 120.570 -0.026 0.000 2.612 87 I HA 0.543 4.713 4.170 0.000 0.000 0.295 87 I C 0.582 176.688 176.117 -0.018 0.000 1.011 87 I CA -0.844 60.441 61.300 -0.024 0.000 1.326 87 I CB 0.907 38.884 38.000 -0.037 0.000 1.427 87 I HN 0.059 nan 8.210 nan 0.000 0.537 88 R N 2.821 123.320 120.500 -0.002 0.000 2.598 88 R HA -0.094 4.246 4.340 0.000 0.000 0.323 88 R C -0.359 175.945 176.300 0.007 0.000 0.993 88 R CA 0.480 56.586 56.100 0.009 0.000 0.724 88 R CB -1.827 28.481 30.300 0.013 0.000 2.060 88 R HN 1.052 nan 8.270 nan 0.000 0.470 89 G N 0.000 108.805 108.800 0.008 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.105 45.100 0.008 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925