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 2vyr_1_B DATA FIRST_RESID 25 DATA SEQUENCE NQVRPKLPLL KILHAAGAQG EMFTVKEVMH YLGQYIMVKQ LYDQQEQHMV DATA SEQUENCE YCGGDLLGEL LGRQSFSVKD PSPLYDMLRK NLVTLA 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.527 175.510 0.029 0.000 1.280 25 N CA 0.000 53.060 53.050 0.017 0.000 0.885 25 N CB 0.000 38.497 38.487 0.016 0.000 1.341 26 Q N 1.497 121.311 119.800 0.023 0.000 2.230 26 Q HA 0.527 4.867 4.340 0.000 0.000 0.248 26 Q C -0.044 175.979 176.000 0.039 0.000 0.915 26 Q CA -0.506 55.315 55.803 0.030 0.000 0.900 26 Q CB 2.557 31.298 28.738 0.004 0.000 1.229 26 Q HN 0.472 nan 8.270 nan 0.000 0.439 27 V N -0.852 119.102 119.914 0.068 0.000 3.040 27 V HA 0.694 4.814 4.120 0.000 0.000 0.312 27 V C -0.747 175.402 176.094 0.091 0.000 1.115 27 V CA -1.250 61.093 62.300 0.071 0.000 0.998 27 V CB 2.425 34.297 31.823 0.082 0.000 1.042 27 V HN 0.782 nan 8.190 nan 0.000 0.433 28 R N 2.880 123.421 120.500 0.068 0.000 2.320 28 R HA 0.571 4.911 4.340 0.000 0.000 0.319 28 R C -2.871 173.471 176.300 0.070 0.000 0.969 28 R CA -1.892 54.252 56.100 0.072 0.000 0.857 28 R CB 1.951 32.269 30.300 0.030 0.000 1.160 28 R HN 0.623 nan 8.270 nan 0.000 0.491 29 P HA 0.017 nan 4.420 nan 0.000 0.268 29 P C -0.822 176.480 177.300 0.003 0.000 1.204 29 P CA -0.028 63.094 63.100 0.038 0.000 0.768 29 P CB 0.585 32.296 31.700 0.018 0.000 0.842 30 K N 2.304 122.696 120.400 -0.013 0.000 2.440 30 K HA 0.017 4.337 4.320 0.000 0.000 0.270 30 K C 1.449 178.021 176.600 -0.046 0.000 0.980 30 K CA -0.097 56.176 56.287 -0.024 0.000 0.953 30 K CB 0.176 32.661 32.500 -0.025 0.000 0.925 30 K HN 0.422 nan 8.250 nan 0.000 0.497 31 L N 2.421 123.618 121.223 -0.043 0.000 2.127 31 L HA -0.160 4.180 4.340 0.000 0.000 0.211 31 L C -0.830 175.994 176.870 -0.077 0.000 1.089 31 L CA 1.207 56.011 54.840 -0.060 0.000 0.757 31 L CB -1.272 40.766 42.059 -0.036 0.000 0.899 31 L HN 0.548 nan 8.230 nan 0.000 0.434 32 P HA -0.174 nan 4.420 nan 0.000 0.218 32 P C 1.715 178.948 177.300 -0.111 0.000 1.149 32 P CA 1.036 64.092 63.100 -0.073 0.000 0.817 32 P CB 0.116 31.783 31.700 -0.055 0.000 0.785 33 L N -1.101 120.052 121.223 -0.116 0.000 2.068 33 L HA 0.006 4.346 4.340 0.000 0.000 0.204 33 L C 2.105 178.854 176.870 -0.202 0.000 1.076 33 L CA 1.463 56.213 54.840 -0.151 0.000 0.753 33 L CB -1.540 40.450 42.059 -0.115 0.000 0.910 33 L HN -0.173 nan 8.230 nan 0.000 0.439 34 L N 0.238 121.343 121.223 -0.196 0.000 2.043 34 L HA -0.266 4.074 4.340 0.000 0.000 0.212 34 L C 2.622 179.262 176.870 -0.384 0.000 1.075 34 L CA 2.137 56.788 54.840 -0.316 0.000 0.752 34 L CB -0.765 41.118 42.059 -0.293 0.000 0.891 34 L HN 0.423 nan 8.230 nan 0.000 0.432 35 K N -0.340 119.920 120.400 -0.233 0.000 2.032 35 K HA -0.216 4.104 4.320 0.000 0.000 0.209 35 K C 2.113 178.625 176.600 -0.148 0.000 1.048 35 K CA 2.183 58.385 56.287 -0.142 0.000 0.927 35 K CB -0.300 32.151 32.500 -0.081 0.000 0.712 35 K HN 0.422 nan 8.250 nan 0.000 0.441 36 I N 1.297 121.714 120.570 -0.255 0.000 2.226 36 I HA -0.303 3.867 4.170 0.000 0.000 0.245 36 I C 2.225 178.156 176.117 -0.310 0.000 1.100 36 I CA 1.017 62.044 61.300 -0.456 0.000 1.374 36 I CB -0.213 37.387 38.000 -0.667 0.000 1.057 36 I HN 0.203 nan 8.210 nan 0.000 0.413 37 L N -0.304 120.755 121.223 -0.274 0.000 2.017 37 L HA -0.253 4.087 4.340 0.000 0.000 0.208 37 L C 2.569 179.349 176.870 -0.149 0.000 1.073 37 L CA 1.750 56.431 54.840 -0.265 0.000 0.745 37 L CB -1.132 40.655 42.059 -0.454 0.000 0.894 37 L HN 0.339 nan 8.230 nan 0.000 0.432 38 H N -0.470 118.502 119.070 -0.163 0.000 2.421 38 H HA -0.111 4.445 4.556 0.000 0.000 0.298 38 H C 2.276 177.588 175.328 -0.027 0.000 1.087 38 H CA 0.632 56.623 56.048 -0.095 0.000 1.330 38 H CB 0.143 29.881 29.762 -0.039 0.000 1.388 38 H HN 0.402 nan 8.280 nan 0.000 0.526 39 A N 0.796 123.704 122.820 0.146 0.000 2.067 39 A HA 0.024 4.344 4.320 0.000 0.000 0.219 39 A C 2.282 179.990 177.584 0.207 0.000 1.158 39 A CA 1.135 53.283 52.037 0.184 0.000 0.661 39 A CB -0.311 18.853 19.000 0.274 0.000 0.801 39 A HN 0.445 nan 8.150 nan 0.000 0.452 40 A N -2.194 120.747 122.820 0.201 0.000 2.275 40 A HA 0.455 4.775 4.320 0.000 0.000 0.212 40 A C 1.599 179.289 177.584 0.178 0.000 1.201 40 A CA 1.099 53.266 52.037 0.216 0.000 0.843 40 A CB -0.480 18.688 19.000 0.280 0.000 0.873 40 A HN 1.704 nan 8.150 nan 0.000 0.492 41 G N -1.933 106.919 108.800 0.087 0.000 2.184 41 G HA2 0.153 4.113 3.960 0.000 0.000 0.206 41 G HA3 0.153 4.113 3.960 0.000 0.000 0.206 41 G C 0.488 175.367 174.900 -0.034 0.000 0.995 41 G CA 0.055 45.201 45.100 0.076 0.000 0.651 41 G HN 1.495 nan 8.290 nan 0.000 0.511 42 A N 0.231 122.832 122.820 -0.365 0.000 2.483 42 A HA 0.574 4.894 4.320 0.000 0.000 0.238 42 A C 0.495 178.047 177.584 -0.054 0.000 1.070 42 A CA 0.600 52.272 52.037 -0.609 0.000 0.770 42 A CB 0.293 18.622 19.000 -1.118 0.000 1.008 42 A HN 0.404 nan 8.150 nan 0.000 0.497 43 Q N 0.218 120.077 119.800 0.100 0.000 2.345 43 Q HA 0.598 4.938 4.340 0.000 0.000 0.268 43 Q C 0.384 176.485 176.000 0.169 0.000 1.054 43 Q CA 0.353 56.184 55.803 0.046 0.000 0.835 43 Q CB 1.747 30.500 28.738 0.024 0.000 1.339 43 Q HN 1.947 nan 8.270 nan 0.000 0.447 44 G N 1.619 110.479 108.800 0.100 0.000 2.681 44 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 44 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 44 G C -0.170 174.830 174.900 0.166 0.000 1.353 44 G CA 0.017 45.144 45.100 0.045 0.000 0.872 44 G HN 0.645 nan 8.290 nan 0.000 0.557 45 E N -0.686 119.462 120.200 -0.087 0.000 2.641 45 E HA 0.286 4.636 4.350 0.000 0.000 0.224 45 E C 0.557 177.058 176.600 -0.164 0.000 0.951 45 E CA 0.113 56.509 56.400 -0.006 0.000 1.102 45 E CB 0.729 30.442 29.700 0.021 0.000 1.091 45 E HN 0.461 nan 8.360 nan 0.000 0.507 46 M N 0.716 119.980 119.600 -0.560 0.000 2.464 46 M HA 0.510 4.990 4.480 0.000 0.000 0.308 46 M C -1.218 174.556 176.300 -0.877 0.000 1.127 46 M CA -0.495 54.536 55.300 -0.449 0.000 0.913 46 M CB 1.808 34.269 32.600 -0.231 0.000 1.689 46 M HN -0.142 nan 8.290 nan 0.000 0.445 47 F N -1.280 118.699 119.950 0.048 0.000 2.711 47 F HA 0.557 5.084 4.527 0.000 0.000 0.313 47 F C 0.250 176.083 175.800 0.055 0.000 1.141 47 F CA -0.928 57.116 58.000 0.073 0.000 0.941 47 F CB 1.613 40.677 39.000 0.107 0.000 1.349 47 F HN 0.535 nan 8.300 nan 0.000 0.464 48 T N -1.685 113.032 114.554 0.271 0.000 2.899 48 T HA 0.367 4.718 4.350 0.000 0.000 0.284 48 T C 0.880 175.678 174.700 0.163 0.000 1.004 48 T CA -0.687 61.510 62.100 0.161 0.000 1.043 48 T CB 1.330 70.264 68.868 0.110 0.000 1.013 48 T HN 0.369 nan 8.240 nan 0.000 0.518 49 V N 1.760 121.736 119.914 0.103 0.000 2.332 49 V HA -0.173 3.947 4.120 0.000 0.000 0.248 49 V C 2.806 178.945 176.094 0.075 0.000 1.055 49 V CA 1.829 64.178 62.300 0.081 0.000 1.038 49 V CB -0.898 30.958 31.823 0.054 0.000 0.651 49 V HN 0.902 nan 8.190 nan 0.000 0.450 50 K N -0.265 120.176 120.400 0.068 0.000 2.097 50 K HA -0.207 4.113 4.320 0.000 0.000 0.206 50 K C 2.211 178.848 176.600 0.062 0.000 1.049 50 K CA 1.679 57.998 56.287 0.054 0.000 0.933 50 K CB -0.182 32.338 32.500 0.033 0.000 0.717 50 K HN 0.564 nan 8.250 nan 0.000 0.442 51 E N 0.294 120.550 120.200 0.094 0.000 2.077 51 E HA -0.156 4.194 4.350 0.000 0.000 0.193 51 E C 2.014 178.695 176.600 0.135 0.000 0.989 51 E CA 1.004 57.473 56.400 0.114 0.000 0.800 51 E CB 0.073 29.952 29.700 0.298 0.000 0.746 51 E HN 0.031 nan 8.360 nan 0.000 0.452 52 V N 1.230 121.202 119.914 0.096 0.000 2.287 52 V HA -0.301 3.819 4.120 0.000 0.000 0.248 52 V C 2.312 178.433 176.094 0.044 0.000 1.053 52 V CA 1.461 63.772 62.300 0.019 0.000 1.027 52 V CB -0.332 31.491 31.823 -0.001 0.000 0.646 52 V HN 0.354 nan 8.190 nan 0.000 0.447 53 M N -0.567 119.062 119.600 0.049 0.000 2.175 53 M HA -0.136 4.344 4.480 0.000 0.000 0.264 53 M C 2.258 178.577 176.300 0.032 0.000 1.063 53 M CA 1.800 57.123 55.300 0.039 0.000 1.119 53 M CB -1.640 30.985 32.600 0.042 0.000 1.377 53 M HN 0.586 nan 8.290 nan 0.000 0.415 54 H N -0.363 118.663 119.070 -0.073 0.000 2.387 54 H HA -0.185 4.372 4.556 0.000 0.000 0.299 54 H C 1.695 176.931 175.328 -0.153 0.000 1.090 54 H CA 1.720 57.682 56.048 -0.142 0.000 1.332 54 H CB -0.214 29.397 29.762 -0.252 0.000 1.386 54 H HN 0.278 nan 8.280 nan 0.000 0.516 55 Y N 0.257 120.509 120.300 -0.081 0.000 2.293 55 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 55 Y C 2.704 178.542 175.900 -0.102 0.000 1.137 55 Y CA 0.851 58.865 58.100 -0.144 0.000 1.202 55 Y CB -0.437 37.966 38.460 -0.095 0.000 0.990 55 Y HN 0.188 nan 8.280 nan 0.000 0.537 56 L N -0.139 121.123 121.223 0.064 0.000 2.046 56 L HA -0.054 4.286 4.340 0.000 0.000 0.208 56 L C 2.427 179.354 176.870 0.096 0.000 1.077 56 L CA 2.111 56.995 54.840 0.074 0.000 0.747 56 L CB -1.227 40.853 42.059 0.035 0.000 0.896 56 L HN 0.195 nan 8.230 nan 0.000 0.432 57 G N -1.440 107.358 108.800 -0.002 0.000 2.446 57 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 57 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 57 G C 1.471 176.343 174.900 -0.046 0.000 1.168 57 G CA 0.574 45.653 45.100 -0.034 0.000 0.771 57 G HN 0.399 nan 8.290 nan 0.000 0.551 58 Q N -0.522 119.204 119.800 -0.124 0.000 2.061 58 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 58 Q C 2.184 178.219 176.000 0.058 0.000 0.984 58 Q CA 1.369 57.131 55.803 -0.069 0.000 0.846 58 Q CB -0.563 28.116 28.738 -0.098 0.000 0.902 58 Q HN 0.650 nan 8.270 nan 0.000 0.421 59 Y N 1.060 121.364 120.300 0.007 0.000 2.081 59 Y HA -0.252 4.298 4.550 0.000 0.000 0.280 59 Y C 2.174 178.109 175.900 0.059 0.000 1.163 59 Y CA 1.781 59.903 58.100 0.038 0.000 1.135 59 Y CB -0.450 38.032 38.460 0.037 0.000 0.970 59 Y HN 0.040 nan 8.280 nan 0.000 0.498 60 I N -0.263 120.388 120.570 0.134 0.000 2.264 60 I HA -0.375 3.795 4.170 0.000 0.000 0.248 60 I C 2.690 178.868 176.117 0.102 0.000 1.111 60 I CA 1.919 63.274 61.300 0.091 0.000 1.382 60 I CB -0.375 37.719 38.000 0.157 0.000 1.060 60 I HN 0.408 nan 8.210 nan 0.000 0.418 61 M N 0.753 120.399 119.600 0.077 0.000 2.077 61 M HA -0.163 4.318 4.480 0.000 0.000 0.261 61 M C 2.431 178.800 176.300 0.116 0.000 1.070 61 M CA 2.137 57.512 55.300 0.126 0.000 1.125 61 M CB -0.038 32.556 32.600 -0.009 0.000 1.339 61 M HN 0.207 nan 8.290 nan 0.000 0.409 62 V N -1.525 118.391 119.914 0.004 0.000 2.515 62 V HA -0.134 3.986 4.120 0.000 0.000 0.250 62 V C 1.757 177.797 176.094 -0.091 0.000 1.058 62 V CA 1.428 63.714 62.300 -0.025 0.000 1.064 62 V CB -1.007 30.803 31.823 -0.021 0.000 0.675 62 V HN 0.370 nan 8.190 nan 0.000 0.461 63 K N -0.081 120.193 120.400 -0.210 0.000 2.487 63 K HA 0.147 4.467 4.320 0.000 0.000 0.192 63 K C 0.708 177.211 176.600 -0.162 0.000 1.027 63 K CA 0.299 56.430 56.287 -0.260 0.000 1.054 63 K CB -0.317 31.859 32.500 -0.540 0.000 0.824 63 K HN 0.764 nan 8.250 nan 0.000 0.510 64 Q N 0.456 120.201 119.800 -0.092 0.000 2.451 64 Q HA -0.182 4.159 4.340 0.000 0.000 0.305 64 Q C 0.407 176.232 176.000 -0.291 0.000 1.345 64 Q CA 0.164 55.833 55.803 -0.224 0.000 0.854 64 Q CB -1.922 26.666 28.738 -0.251 0.000 1.162 64 Q HN 0.306 nan 8.270 nan 0.000 0.440 65 L N -0.546 120.611 121.223 -0.110 0.000 2.492 65 L HA 0.026 4.366 4.340 0.000 0.000 0.223 65 L C 1.092 177.961 176.870 -0.002 0.000 1.132 65 L CA 0.203 55.016 54.840 -0.045 0.000 0.850 65 L CB -0.319 41.757 42.059 0.028 0.000 0.966 65 L HN 0.373 nan 8.230 nan 0.000 0.454 66 Y N -1.591 118.709 120.300 0.000 0.000 2.298 66 Y HA 0.387 4.938 4.550 0.000 0.000 0.329 66 Y C 0.138 176.081 175.900 0.070 0.000 1.293 66 Y CA -1.676 56.435 58.100 0.020 0.000 1.388 66 Y CB 0.136 38.591 38.460 -0.008 0.000 1.309 66 Y HN -0.160 nan 8.280 nan 0.000 0.544 67 D N 1.868 122.406 120.400 0.230 0.000 2.295 67 D HA 0.053 4.693 4.640 0.000 0.000 0.248 67 D C 0.629 177.048 176.300 0.198 0.000 1.154 67 D CA -0.217 53.855 54.000 0.120 0.000 0.857 67 D CB 1.213 42.126 40.800 0.188 0.000 1.117 67 D HN 0.677 nan 8.370 nan 0.000 0.468 68 Q N 2.502 122.351 119.800 0.081 0.000 2.152 68 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 68 Q C 1.021 177.091 176.000 0.116 0.000 0.985 68 Q CA 1.274 57.178 55.803 0.168 0.000 0.863 68 Q CB 0.100 28.870 28.738 0.054 0.000 0.904 68 Q HN 0.652 nan 8.270 nan 0.000 0.422 69 Q N -0.081 119.755 119.800 0.059 0.000 2.392 69 Q HA 0.081 4.421 4.340 0.000 0.000 0.203 69 Q C 0.058 176.074 176.000 0.026 0.000 0.917 69 Q CA 0.251 56.071 55.803 0.029 0.000 0.939 69 Q CB 0.755 29.496 28.738 0.005 0.000 1.063 69 Q HN 0.419 nan 8.270 nan 0.000 0.516 70 E N 0.493 120.730 120.200 0.061 0.000 3.011 70 E HA 0.108 4.458 4.350 0.000 0.000 0.315 70 E C -0.141 176.514 176.600 0.091 0.000 1.176 70 E CA 0.072 56.497 56.400 0.041 0.000 0.819 70 E CB 0.414 30.148 29.700 0.057 0.000 1.508 70 E HN 0.024 nan 8.360 nan 0.000 0.381 71 Q N 0.308 120.150 119.800 0.071 0.000 2.364 71 Q HA -0.109 4.231 4.340 0.000 0.000 0.207 71 Q C 0.771 176.900 176.000 0.215 0.000 0.970 71 Q CA 0.817 56.712 55.803 0.152 0.000 0.888 71 Q CB 0.108 28.871 28.738 0.042 0.000 0.951 71 Q HN 0.531 nan 8.270 nan 0.000 0.469 72 H N -0.932 118.125 119.070 -0.022 0.000 2.548 72 H HA 0.118 4.675 4.556 0.000 0.000 0.268 72 H C 0.201 175.459 175.328 -0.117 0.000 0.975 72 H CA 0.445 56.458 56.048 -0.060 0.000 1.195 72 H CB 0.263 30.000 29.762 -0.041 0.000 1.397 72 H HN 0.103 nan 8.280 nan 0.000 0.572 73 M N 1.161 120.776 119.600 0.025 0.000 2.144 73 M HA 0.201 4.681 4.480 0.000 0.000 0.356 73 M C -0.500 175.649 176.300 -0.252 0.000 1.217 73 M CA -0.498 54.705 55.300 -0.162 0.000 1.087 73 M CB 1.541 34.104 32.600 -0.061 0.000 1.609 73 M HN -0.249 nan 8.290 nan 0.000 0.467 74 V N 5.374 124.920 119.914 -0.613 0.000 2.417 74 V HA 0.322 4.442 4.120 0.000 0.000 0.291 74 V C -1.100 174.627 176.094 -0.611 0.000 1.024 74 V CA -0.642 61.327 62.300 -0.551 0.000 0.861 74 V CB 1.351 32.627 31.823 -0.911 0.000 0.985 74 V HN 0.612 nan 8.190 nan 0.000 0.436 75 Y N 3.575 123.797 120.300 -0.130 0.000 2.593 75 Y HA 0.316 4.866 4.550 0.000 0.000 0.331 75 Y C 1.147 177.041 175.900 -0.011 0.000 0.986 75 Y CA -0.782 57.283 58.100 -0.060 0.000 1.262 75 Y CB 0.999 39.425 38.460 -0.057 0.000 1.098 75 Y HN 0.835 nan 8.280 nan 0.000 0.506 76 C N -0.974 118.393 119.300 0.112 0.000 3.038 76 C HA 0.505 4.965 4.460 0.000 0.000 0.279 76 C C 1.390 176.459 174.990 0.131 0.000 1.276 76 C CA -0.635 58.472 59.018 0.148 0.000 1.697 76 C CB -1.043 26.833 27.740 0.226 0.000 2.032 76 C HN 0.927 nan 8.230 nan 0.000 0.636 77 G N 0.513 109.388 108.800 0.124 0.000 2.265 77 G HA2 0.398 4.358 3.960 0.000 0.000 0.240 77 G HA3 0.398 4.358 3.960 0.000 0.000 0.240 77 G C 1.219 176.166 174.900 0.078 0.000 1.270 77 G CA 0.733 45.892 45.100 0.097 0.000 0.901 77 G HN 1.775 nan 8.290 nan 0.000 0.507 78 G N 1.588 110.426 108.800 0.064 0.000 2.155 78 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 78 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 78 G C 0.139 175.076 174.900 0.062 0.000 0.983 78 G CA 0.798 45.929 45.100 0.052 0.000 0.676 78 G HN 1.061 nan 8.290 nan 0.000 0.528 79 D N -1.426 119.024 120.400 0.084 0.000 2.340 79 D HA 0.611 5.251 4.640 0.000 0.000 0.240 79 D C 1.856 178.224 176.300 0.113 0.000 1.001 79 D CA -0.783 53.284 54.000 0.112 0.000 0.888 79 D CB 0.876 41.765 40.800 0.147 0.000 1.310 79 D HN -0.069 nan 8.370 nan 0.000 0.474 80 L N 1.657 122.954 121.223 0.123 0.000 2.034 80 L HA -0.216 4.124 4.340 0.000 0.000 0.217 80 L C 2.210 179.109 176.870 0.048 0.000 1.077 80 L CA 0.966 55.847 54.840 0.068 0.000 0.769 80 L CB -0.651 41.436 42.059 0.048 0.000 0.890 80 L HN 0.558 nan 8.230 nan 0.000 0.435 81 L N 0.375 121.662 121.223 0.105 0.000 2.042 81 L HA -0.105 4.235 4.340 0.000 0.000 0.210 81 L C 2.397 179.319 176.870 0.087 0.000 1.076 81 L CA 2.255 57.147 54.840 0.087 0.000 0.749 81 L CB -1.214 40.989 42.059 0.240 0.000 0.893 81 L HN 0.170 nan 8.230 nan 0.000 0.432 82 G N -1.203 107.669 108.800 0.119 0.000 2.418 82 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 82 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 82 G C 1.422 176.353 174.900 0.051 0.000 1.158 82 G CA 0.828 45.988 45.100 0.100 0.000 0.771 82 G HN 0.559 nan 8.290 nan 0.000 0.545 83 E N -0.295 119.929 120.200 0.041 0.000 2.106 83 E HA -0.061 4.289 4.350 0.000 0.000 0.192 83 E C 2.340 178.939 176.600 -0.000 0.000 0.984 83 E CA 0.592 57.004 56.400 0.020 0.000 0.806 83 E CB -0.132 29.580 29.700 0.020 0.000 0.750 83 E HN 0.363 nan 8.360 nan 0.000 0.458 84 L N 0.644 121.860 121.223 -0.011 0.000 2.093 84 L HA -0.093 4.247 4.340 0.000 0.000 0.208 84 L C 1.868 178.711 176.870 -0.046 0.000 1.085 84 L CA 1.507 56.325 54.840 -0.036 0.000 0.755 84 L CB -0.025 41.999 42.059 -0.059 0.000 0.904 84 L HN 0.088 nan 8.230 nan 0.000 0.435 85 L N -0.440 120.754 121.223 -0.047 0.000 2.418 85 L HA 0.225 4.565 4.340 0.000 0.000 0.218 85 L C 1.279 178.120 176.870 -0.048 0.000 1.125 85 L CA 0.480 55.272 54.840 -0.080 0.000 0.835 85 L CB -0.772 41.209 42.059 -0.130 0.000 0.953 85 L HN 0.490 nan 8.230 nan 0.000 0.454 86 G N 2.082 110.871 108.800 -0.017 0.000 2.333 86 G HA2 -0.275 3.685 3.960 0.000 0.000 0.296 86 G HA3 -0.275 3.685 3.960 0.000 0.000 0.296 86 G C 0.073 174.977 174.900 0.006 0.000 1.059 86 G CA 0.594 45.692 45.100 -0.004 0.000 1.050 86 G HN 0.587 nan 8.290 nan 0.000 0.508 87 R N -2.561 117.955 120.500 0.027 0.000 2.728 87 R HA 0.557 4.897 4.340 0.000 0.000 0.274 87 R C 0.195 176.543 176.300 0.080 0.000 1.030 87 R CA -1.017 55.112 56.100 0.048 0.000 0.876 87 R CB 0.292 30.618 30.300 0.044 0.000 1.259 87 R HN -0.040 nan 8.270 nan 0.000 0.468 88 Q N 0.272 120.119 119.800 0.079 0.000 2.339 88 Q HA 0.147 4.488 4.340 0.000 0.000 0.205 88 Q C 0.270 176.321 176.000 0.084 0.000 0.925 88 Q CA 1.193 57.051 55.803 0.092 0.000 0.898 88 Q CB 0.653 29.446 28.738 0.092 0.000 1.013 88 Q HN 0.743 nan 8.270 nan 0.000 0.504 89 S N -0.687 115.039 115.700 0.043 0.000 2.567 89 S HA 0.721 5.191 4.470 0.000 0.000 0.270 89 S C -1.003 173.606 174.600 0.015 0.000 1.152 89 S CA -1.004 57.114 58.200 -0.136 0.000 0.835 89 S CB 1.371 64.314 63.200 -0.428 0.000 1.115 89 S HN 0.210 nan 8.310 nan 0.000 0.459 90 F N -1.385 118.427 119.950 -0.230 0.000 2.741 90 F HA 0.834 5.361 4.527 0.000 0.000 0.311 90 F C -0.824 174.889 175.800 -0.145 0.000 1.149 90 F CA -0.763 57.146 58.000 -0.152 0.000 0.930 90 F CB 1.197 40.133 39.000 -0.106 0.000 1.312 90 F HN 0.742 nan 8.300 nan 0.000 0.450 91 S N 0.924 116.651 115.700 0.046 0.000 2.462 91 S HA 0.472 4.942 4.470 0.000 0.000 0.294 91 S C 0.637 175.307 174.600 0.117 0.000 1.144 91 S CA -0.151 58.038 58.200 -0.018 0.000 1.088 91 S CB 1.348 64.557 63.200 0.016 0.000 1.009 91 S HN 1.499 nan 8.310 nan 0.000 0.484 92 V N 3.472 123.395 119.914 0.015 0.000 3.444 92 V HA 0.159 4.279 4.120 0.000 0.000 0.271 92 V C 1.353 177.426 176.094 -0.034 0.000 1.188 92 V CA 0.924 63.250 62.300 0.043 0.000 1.168 92 V CB -1.147 30.642 31.823 -0.057 0.000 0.810 92 V HN 0.824 nan 8.190 nan 0.000 0.500 93 K N 0.724 121.116 120.400 -0.012 0.000 2.361 93 K HA 0.101 4.421 4.320 0.000 0.000 0.196 93 K C 0.432 177.026 176.600 -0.010 0.000 1.039 93 K CA 0.689 56.971 56.287 -0.008 0.000 1.001 93 K CB 0.132 32.656 32.500 0.038 0.000 0.795 93 K HN 0.485 nan 8.250 nan 0.000 0.495 94 D N 0.800 121.199 120.400 -0.002 0.000 2.462 94 D HA 0.145 4.785 4.640 0.000 0.000 0.249 94 D C -2.304 173.922 176.300 -0.123 0.000 1.117 94 D CA -2.520 51.455 54.000 -0.041 0.000 0.900 94 D CB 1.422 42.217 40.800 -0.010 0.000 1.039 94 D HN -0.176 nan 8.370 nan 0.000 0.516 95 P HA -0.015 nan 4.420 nan 0.000 0.245 95 P C 1.173 177.982 177.300 -0.818 0.000 1.212 95 P CA 0.322 63.109 63.100 -0.522 0.000 0.774 95 P CB 0.164 31.484 31.700 -0.633 0.000 0.999 96 S N -0.021 115.384 115.700 -0.492 0.000 2.382 96 S HA -0.073 4.397 4.470 0.000 0.000 0.228 96 S C -0.537 173.929 174.600 -0.224 0.000 1.027 96 S CA 1.119 59.138 58.200 -0.301 0.000 0.991 96 S CB -2.358 60.788 63.200 -0.091 0.000 0.823 96 S HN 0.194 nan 8.310 nan 0.000 0.469 97 P HA 0.035 nan 4.420 nan 0.000 0.217 97 P C 1.511 178.636 177.300 -0.293 0.000 1.150 97 P CA 0.807 63.745 63.100 -0.271 0.000 0.832 97 P CB -0.191 31.261 31.700 -0.412 0.000 0.787 98 L N -2.435 118.565 121.223 -0.371 0.000 2.093 98 L HA -0.157 4.183 4.340 0.000 0.000 0.208 98 L C 2.628 179.451 176.870 -0.078 0.000 1.085 98 L CA 1.436 56.112 54.840 -0.273 0.000 0.755 98 L CB -1.095 40.796 42.059 -0.279 0.000 0.904 98 L HN -0.001 nan 8.230 nan 0.000 0.435 99 Y N 0.346 120.590 120.300 -0.093 0.000 2.128 99 Y HA -0.317 4.233 4.550 0.000 0.000 0.284 99 Y C 2.583 178.446 175.900 -0.062 0.000 1.154 99 Y CA 0.567 58.629 58.100 -0.063 0.000 1.149 99 Y CB -0.248 38.184 38.460 -0.047 0.000 0.976 99 Y HN 0.255 nan 8.280 nan 0.000 0.505 100 D N 0.037 120.490 120.400 0.087 0.000 2.104 100 D HA -0.222 4.418 4.640 0.000 0.000 0.194 100 D C 2.146 178.443 176.300 -0.005 0.000 0.994 100 D CA 1.242 55.257 54.000 0.025 0.000 0.830 100 D CB -0.416 40.378 40.800 -0.010 0.000 0.959 100 D HN 0.241 nan 8.370 nan 0.000 0.452 101 M N 0.551 120.129 119.600 -0.038 0.000 2.117 101 M HA -0.132 4.348 4.480 0.000 0.000 0.262 101 M C 2.131 178.414 176.300 -0.028 0.000 1.065 101 M CA 1.105 56.374 55.300 -0.052 0.000 1.114 101 M CB -0.528 32.015 32.600 -0.095 0.000 1.361 101 M HN 0.013 nan 8.290 nan 0.000 0.408 102 L N -0.496 120.724 121.223 -0.005 0.000 2.012 102 L HA -0.257 4.083 4.340 0.000 0.000 0.210 102 L C 2.765 179.639 176.870 0.007 0.000 1.073 102 L CA 1.681 56.527 54.840 0.010 0.000 0.748 102 L CB -0.870 41.217 42.059 0.047 0.000 0.891 102 L HN 0.370 nan 8.230 nan 0.000 0.431 103 R N 0.829 121.337 120.500 0.012 0.000 2.103 103 R HA -0.209 4.131 4.340 0.000 0.000 0.242 103 R C 2.156 178.454 176.300 -0.005 0.000 1.142 103 R CA 1.775 57.875 56.100 0.000 0.000 0.960 103 R CB -0.022 30.277 30.300 -0.001 0.000 0.858 103 R HN 0.302 nan 8.270 nan 0.000 0.439 104 K N -0.649 119.746 120.400 -0.008 0.000 2.365 104 K HA 0.047 4.367 4.320 0.000 0.000 0.197 104 K C 1.083 177.674 176.600 -0.015 0.000 1.042 104 K CA 0.672 56.952 56.287 -0.012 0.000 0.987 104 K CB 0.239 32.729 32.500 -0.016 0.000 0.779 104 K HN 0.258 nan 8.250 nan 0.000 0.484 105 N N 0.002 118.692 118.700 -0.016 0.000 2.171 105 N HA 0.123 4.863 4.740 0.000 0.000 0.212 105 N C -0.539 174.966 175.510 -0.009 0.000 1.184 105 N CA 0.132 53.169 53.050 -0.020 0.000 0.888 105 N CB 1.040 39.506 38.487 -0.036 0.000 1.038 105 N HN 0.033 nan 8.380 nan 0.000 0.517 106 L N 1.767 122.991 121.223 0.001 0.000 2.305 106 L HA 0.472 4.812 4.340 0.000 0.000 0.284 106 L C -0.501 176.376 176.870 0.013 0.000 1.013 106 L CA -0.698 54.151 54.840 0.015 0.000 0.819 106 L CB 2.350 44.423 42.059 0.023 0.000 1.227 106 L HN -0.321 nan 8.230 nan 0.000 0.417 107 V N 1.552 121.476 119.914 0.018 0.000 2.350 107 V HA 0.210 4.330 4.120 0.000 0.000 0.276 107 V C 0.591 176.695 176.094 0.017 0.000 1.028 107 V CA -0.695 61.612 62.300 0.013 0.000 0.860 107 V CB 1.483 33.311 31.823 0.008 0.000 0.990 107 V HN 0.852 nan 8.190 nan 0.000 0.453 108 T N 4.234 118.796 114.554 0.012 0.000 2.888 108 T HA 0.398 4.748 4.350 0.000 0.000 0.301 108 T C -0.167 174.538 174.700 0.008 0.000 1.001 108 T CA -0.416 61.691 62.100 0.012 0.000 1.147 108 T CB 0.311 69.183 68.868 0.007 0.000 0.931 108 T HN 0.374 nan 8.240 nan 0.000 0.541 109 L N 3.270 124.499 121.223 0.008 0.000 2.313 109 L HA 0.615 4.955 4.340 0.000 0.000 0.282 109 L C 0.600 177.470 176.870 -0.000 0.000 1.092 109 L CA -0.255 54.586 54.840 0.002 0.000 0.831 109 L CB 0.222 42.280 42.059 -0.001 0.000 1.159 109 L HN 1.132 nan 8.230 nan 0.000 0.442 110 A N 0.000 122.819 122.820 -0.002 0.000 2.254 110 A HA 0.000 4.320 4.320 0.000 0.000 0.244 110 A CA 0.000 nan 52.037 nan 0.000 0.836 110 A CB 0.000 19.000 19.000 0.000 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486