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 1p3a_1_B DATA FIRST_RESID 24 DATA SEQUENCE DNIQGITKPA IRRLARRGGV KRISGLIYEE TRGVLKVFLE NVIRDAVTYT DATA SEQUENCE EHAKRKTVTA MDVVYALKRQ GRTLYGFGG 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.305 176.300 0.008 0.000 2.045 24 D CA 0.000 54.004 54.000 0.007 0.000 0.868 24 D CB 0.000 40.804 40.800 0.008 0.000 0.688 25 N N 1.687 120.394 118.700 0.010 0.000 2.142 25 N HA -0.113 4.627 4.740 0.000 0.000 0.186 25 N C 1.742 177.261 175.510 0.016 0.000 1.023 25 N CA 0.609 53.666 53.050 0.012 0.000 0.852 25 N CB 0.259 38.754 38.487 0.013 0.000 0.998 25 N HN 0.482 nan 8.380 nan 0.000 0.424 26 I N 2.212 122.793 120.570 0.018 0.000 2.361 26 I HA -0.182 3.988 4.170 0.000 0.000 0.251 26 I C 1.776 177.907 176.117 0.023 0.000 1.133 26 I CA 1.305 62.620 61.300 0.023 0.000 1.413 26 I CB -0.348 37.667 38.000 0.026 0.000 1.073 26 I HN 0.030 nan 8.210 nan 0.000 0.424 27 Q N 0.121 119.931 119.800 0.017 0.000 2.488 27 Q HA 0.043 4.384 4.340 0.000 0.000 0.211 27 Q C 2.115 178.119 176.000 0.007 0.000 0.967 27 Q CA 0.971 56.781 55.803 0.012 0.000 0.926 27 Q CB -0.580 28.162 28.738 0.006 0.000 0.992 27 Q HN 0.632 nan 8.270 nan 0.000 0.506 28 G N 0.654 109.460 108.800 0.010 0.000 2.443 28 G HA2 -0.093 3.867 3.960 0.000 0.000 0.219 28 G HA3 -0.093 3.867 3.960 0.000 0.000 0.219 28 G C 0.822 175.728 174.900 0.009 0.000 1.131 28 G CA -0.080 45.025 45.100 0.007 0.000 0.775 28 G HN 0.191 nan 8.290 nan 0.000 0.547 29 I N 3.292 123.872 120.570 0.016 0.000 2.329 29 I HA 0.127 4.297 4.170 0.000 0.000 0.295 29 I C 1.067 177.196 176.117 0.020 0.000 1.109 29 I CA -0.349 60.964 61.300 0.021 0.000 1.297 29 I CB -0.598 37.420 38.000 0.030 0.000 1.433 29 I HN 0.018 nan 8.210 nan 0.000 0.509 30 T N 2.322 116.881 114.554 0.008 0.000 2.868 30 T HA 0.175 4.525 4.350 0.000 0.000 0.292 30 T C 1.227 175.919 174.700 -0.013 0.000 1.028 30 T CA -0.601 61.490 62.100 -0.014 0.000 1.059 30 T CB 1.808 70.661 68.868 -0.024 0.000 0.991 30 T HN 0.666 nan 8.240 nan 0.000 0.531 31 K N 1.382 121.722 120.400 -0.101 0.000 2.044 31 K HA -0.081 4.239 4.320 0.000 0.000 0.210 31 K C -0.871 175.702 176.600 -0.045 0.000 1.049 31 K CA 1.485 57.644 56.287 -0.214 0.000 0.927 31 K CB -1.299 30.882 32.500 -0.531 0.000 0.713 31 K HN 0.447 nan 8.250 nan 0.000 0.443 32 P HA -0.160 nan 4.420 nan 0.000 0.215 32 P C 0.928 178.244 177.300 0.026 0.000 1.153 32 P CA 2.030 65.127 63.100 -0.005 0.000 0.853 32 P CB -0.066 31.623 31.700 -0.017 0.000 0.788 33 A N -0.876 121.957 122.820 0.023 0.000 1.902 33 A HA -0.172 4.148 4.320 0.000 0.000 0.217 33 A C 2.235 179.848 177.584 0.049 0.000 1.181 33 A CA 1.459 53.514 52.037 0.029 0.000 0.623 33 A CB -1.587 17.426 19.000 0.021 0.000 0.818 33 A HN 0.100 nan 8.150 nan 0.000 0.443 34 I N -0.969 119.654 120.570 0.087 0.000 2.202 34 I HA -0.236 3.934 4.170 0.000 0.000 0.242 34 I C 2.706 178.894 176.117 0.120 0.000 1.091 34 I CA 1.688 63.058 61.300 0.117 0.000 1.368 34 I CB -0.305 37.831 38.000 0.227 0.000 1.058 34 I HN 0.410 nan 8.210 nan 0.000 0.410 35 R N 1.190 121.802 120.500 0.187 0.000 2.105 35 R HA -0.176 4.164 4.340 0.000 0.000 0.239 35 R C 2.397 178.739 176.300 0.069 0.000 1.135 35 R CA 1.409 57.602 56.100 0.155 0.000 0.967 35 R CB -0.137 30.268 30.300 0.176 0.000 0.861 35 R HN 0.263 nan 8.270 nan 0.000 0.442 36 R N 0.305 120.837 120.500 0.053 0.000 2.062 36 R HA -0.085 4.255 4.340 0.000 0.000 0.231 36 R C 2.462 178.772 176.300 0.016 0.000 1.136 36 R CA 1.782 57.898 56.100 0.028 0.000 0.948 36 R CB -0.534 29.778 30.300 0.021 0.000 0.845 36 R HN 0.246 nan 8.270 nan 0.000 0.430 37 L N 0.392 121.622 121.223 0.013 0.000 1.997 37 L HA -0.271 4.069 4.340 0.000 0.000 0.216 37 L C 2.721 179.584 176.870 -0.012 0.000 1.074 37 L CA 1.647 56.483 54.840 -0.005 0.000 0.763 37 L CB -0.740 41.311 42.059 -0.013 0.000 0.890 37 L HN 0.288 nan 8.230 nan 0.000 0.434 38 A N -0.263 122.550 122.820 -0.011 0.000 1.986 38 A HA -0.220 4.100 4.320 0.000 0.000 0.220 38 A C 2.375 179.950 177.584 -0.015 0.000 1.171 38 A CA 1.631 53.654 52.037 -0.023 0.000 0.640 38 A CB -0.518 18.463 19.000 -0.032 0.000 0.811 38 A HN 0.374 nan 8.150 nan 0.000 0.451 39 R N -1.147 119.351 120.500 -0.002 0.000 2.092 39 R HA -0.064 4.276 4.340 0.000 0.000 0.231 39 R C 2.361 178.658 176.300 -0.006 0.000 1.119 39 R CA 1.272 57.371 56.100 -0.001 0.000 0.970 39 R CB -0.295 30.009 30.300 0.007 0.000 0.864 39 R HN 0.560 nan 8.270 nan 0.000 0.440 40 R N 0.576 121.071 120.500 -0.008 0.000 2.237 40 R HA -0.066 4.275 4.340 0.000 0.000 0.219 40 R C 1.749 178.039 176.300 -0.015 0.000 1.080 40 R CA 1.152 57.245 56.100 -0.010 0.000 0.995 40 R CB -0.128 30.165 30.300 -0.011 0.000 0.875 40 R HN 0.235 nan 8.270 nan 0.000 0.462 41 G N -1.104 107.685 108.800 -0.020 0.000 2.985 41 G HA2 0.127 4.087 3.960 0.000 0.000 0.209 41 G HA3 0.127 4.087 3.960 0.000 0.000 0.209 41 G C 0.709 175.596 174.900 -0.020 0.000 1.165 41 G CA 0.261 45.346 45.100 -0.024 0.000 0.776 41 G HN 0.466 nan 8.290 nan 0.000 0.541 42 G N -0.899 107.892 108.800 -0.015 0.000 2.176 42 G HA2 -0.232 3.728 3.960 0.000 0.000 0.252 42 G HA3 -0.232 3.728 3.960 0.000 0.000 0.252 42 G C 0.137 175.028 174.900 -0.014 0.000 1.024 42 G CA 0.117 45.210 45.100 -0.013 0.000 0.755 42 G HN 0.636 nan 8.290 nan 0.000 0.507 43 V N 0.482 120.386 119.914 -0.016 0.000 2.432 43 V HA 0.361 4.481 4.120 0.000 0.000 0.271 43 V C 1.528 177.615 176.094 -0.012 0.000 1.046 43 V CA 0.755 63.043 62.300 -0.020 0.000 0.945 43 V CB 1.529 33.334 31.823 -0.030 0.000 0.992 43 V HN 0.471 nan 8.190 nan 0.000 0.471 44 K N 4.559 124.953 120.400 -0.011 0.000 2.099 44 K HA 0.160 4.480 4.320 0.000 0.000 0.203 44 K C 1.031 177.630 176.600 -0.001 0.000 1.047 44 K CA 0.451 56.736 56.287 -0.004 0.000 0.963 44 K CB 0.328 32.825 32.500 -0.004 0.000 0.759 44 K HN 0.538 nan 8.250 nan 0.000 0.451 45 R N 0.949 121.445 120.500 -0.007 0.000 2.480 45 R HA 0.392 4.732 4.340 0.000 0.000 0.306 45 R C -1.400 174.890 176.300 -0.018 0.000 0.958 45 R CA -0.391 55.707 56.100 -0.003 0.000 0.861 45 R CB 1.215 31.513 30.300 -0.002 0.000 1.171 45 R HN 0.092 nan 8.270 nan 0.000 0.445 46 I N 3.385 123.948 120.570 -0.012 0.000 2.390 46 I HA 0.150 4.320 4.170 0.000 0.000 0.283 46 I C 0.275 176.360 176.117 -0.053 0.000 1.016 46 I CA -0.583 60.681 61.300 -0.060 0.000 1.151 46 I CB 1.755 39.701 38.000 -0.091 0.000 1.293 46 I HN 0.630 nan 8.210 nan 0.000 0.458 47 S N 4.149 119.806 115.700 -0.072 0.000 2.554 47 S HA 0.007 4.477 4.470 0.000 0.000 0.290 47 S C 1.566 176.144 174.600 -0.038 0.000 1.309 47 S CA 0.582 58.757 58.200 -0.042 0.000 1.047 47 S CB 1.085 64.254 63.200 -0.052 0.000 0.828 47 S HN 0.827 nan 8.310 nan 0.000 0.509 48 G N 3.193 112.031 108.800 0.064 0.000 2.418 48 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 48 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 48 G C 1.235 176.227 174.900 0.154 0.000 1.158 48 G CA 0.796 46.007 45.100 0.186 0.000 0.771 48 G HN 0.736 nan 8.290 nan 0.000 0.545 49 L N 0.862 122.110 121.223 0.041 0.000 2.549 49 L HA 0.029 4.369 4.340 0.000 0.000 0.229 49 L C 2.375 179.217 176.870 -0.047 0.000 1.158 49 L CA -0.192 54.661 54.840 0.022 0.000 0.842 49 L CB -0.227 41.835 42.059 0.005 0.000 0.952 49 L HN 0.144 nan 8.230 nan 0.000 0.452 50 I N -0.840 119.613 120.570 -0.196 0.000 2.493 50 I HA -0.261 3.909 4.170 0.000 0.000 0.254 50 I C 2.340 178.279 176.117 -0.296 0.000 1.160 50 I CA 1.619 62.738 61.300 -0.302 0.000 1.445 50 I CB -0.887 36.839 38.000 -0.456 0.000 1.086 50 I HN 0.251 nan 8.210 nan 0.000 0.433 51 Y N 1.097 121.395 120.300 -0.004 0.000 2.133 51 Y HA -0.125 4.425 4.550 0.000 0.000 0.287 51 Y C 2.590 178.489 175.900 -0.001 0.000 1.134 51 Y CA 0.839 58.937 58.100 -0.004 0.000 1.133 51 Y CB -0.701 37.757 38.460 -0.003 0.000 0.987 51 Y HN 0.065 nan 8.280 nan 0.000 0.502 52 E N 0.397 120.687 120.200 0.151 0.000 2.204 52 E HA -0.191 4.159 4.350 0.000 0.000 0.194 52 E C 1.980 178.607 176.600 0.045 0.000 0.989 52 E CA 1.004 57.455 56.400 0.084 0.000 0.824 52 E CB -0.091 29.648 29.700 0.066 0.000 0.756 52 E HN 0.499 nan 8.360 nan 0.000 0.477 53 E N 0.087 120.300 120.200 0.021 0.000 2.072 53 E HA -0.096 4.254 4.350 0.000 0.000 0.191 53 E C 1.885 178.483 176.600 -0.003 0.000 0.985 53 E CA 1.582 57.981 56.400 -0.002 0.000 0.801 53 E CB -0.113 29.569 29.700 -0.030 0.000 0.750 53 E HN 0.071 nan 8.360 nan 0.000 0.452 54 T N 0.473 115.022 114.554 -0.009 0.000 2.708 54 T HA -0.112 4.238 4.350 0.000 0.000 0.266 54 T C 1.763 176.473 174.700 0.017 0.000 1.037 54 T CA 1.446 63.542 62.100 -0.007 0.000 1.146 54 T CB -0.220 68.640 68.868 -0.013 0.000 0.865 54 T HN 0.188 nan 8.240 nan 0.000 0.435 55 R N 0.618 121.141 120.500 0.039 0.000 2.127 55 R HA -0.056 4.284 4.340 0.000 0.000 0.238 55 R C 2.817 179.141 176.300 0.039 0.000 1.134 55 R CA 1.283 57.408 56.100 0.042 0.000 0.975 55 R CB -0.732 29.598 30.300 0.049 0.000 0.865 55 R HN 0.444 nan 8.270 nan 0.000 0.447 56 G N 0.698 109.519 108.800 0.033 0.000 2.418 56 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 56 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 56 G C 1.495 176.419 174.900 0.041 0.000 1.158 56 G CA 0.626 45.746 45.100 0.033 0.000 0.771 56 G HN 0.110 nan 8.290 nan 0.000 0.545 57 V N 0.886 120.820 119.914 0.034 0.000 2.237 57 V HA -0.158 3.962 4.120 0.000 0.000 0.245 57 V C 2.679 178.822 176.094 0.082 0.000 1.046 57 V CA 1.727 64.054 62.300 0.045 0.000 1.007 57 V CB -0.657 31.173 31.823 0.012 0.000 0.638 57 V HN 0.346 nan 8.190 nan 0.000 0.445 58 L N 0.154 121.412 121.223 0.058 0.000 2.129 58 L HA -0.226 4.114 4.340 0.000 0.000 0.212 58 L C 2.384 179.338 176.870 0.140 0.000 1.087 58 L CA 2.098 56.993 54.840 0.092 0.000 0.757 58 L CB -0.731 41.354 42.059 0.043 0.000 0.896 58 L HN 0.266 nan 8.230 nan 0.000 0.434 59 K N -1.279 119.176 120.400 0.092 0.000 2.025 59 K HA -0.108 4.212 4.320 0.000 0.000 0.207 59 K C 1.939 178.586 176.600 0.077 0.000 1.049 59 K CA 1.607 57.938 56.287 0.074 0.000 0.933 59 K CB -0.114 32.415 32.500 0.048 0.000 0.714 59 K HN 0.270 nan 8.250 nan 0.000 0.438 60 V N 1.342 121.305 119.914 0.081 0.000 2.626 60 V HA -0.213 3.907 4.120 0.000 0.000 0.252 60 V C 1.925 178.068 176.094 0.082 0.000 1.067 60 V CA 1.467 63.806 62.300 0.064 0.000 1.081 60 V CB -0.517 31.343 31.823 0.061 0.000 0.686 60 V HN 0.288 nan 8.190 nan 0.000 0.468 61 F N 0.480 120.428 119.950 -0.002 0.000 2.022 61 F HA -0.149 4.378 4.527 0.000 0.000 0.293 61 F C 2.115 177.913 175.800 -0.003 0.000 1.142 61 F CA 1.787 59.785 58.000 -0.004 0.000 1.177 61 F CB -0.460 38.536 39.000 -0.006 0.000 0.982 61 F HN -0.008 nan 8.300 nan 0.000 0.473 62 L N 0.271 121.560 121.223 0.111 0.000 2.021 62 L HA -0.307 4.033 4.340 0.000 0.000 0.215 62 L C 2.399 179.217 176.870 -0.087 0.000 1.074 62 L CA 2.084 56.924 54.840 0.000 0.000 0.760 62 L CB -1.044 41.069 42.059 0.090 0.000 0.889 62 L HN 0.288 nan 8.230 nan 0.000 0.433 63 E N -0.032 120.139 120.200 -0.048 0.000 2.097 63 E HA -0.239 4.111 4.350 0.000 0.000 0.196 63 E C 1.961 178.506 176.600 -0.091 0.000 1.000 63 E CA 1.480 57.850 56.400 -0.051 0.000 0.804 63 E CB -0.220 29.465 29.700 -0.025 0.000 0.740 63 E HN 0.525 nan 8.360 nan 0.000 0.454 64 N N 0.267 118.879 118.700 -0.147 0.000 2.142 64 N HA -0.113 4.627 4.740 0.000 0.000 0.186 64 N C 2.005 177.406 175.510 -0.183 0.000 1.023 64 N CA 1.083 54.035 53.050 -0.163 0.000 0.852 64 N CB -0.322 38.044 38.487 -0.202 0.000 0.998 64 N HN 0.042 nan 8.380 nan 0.000 0.424 65 V N 1.556 121.301 119.914 -0.281 0.000 2.283 65 V HA -0.101 4.019 4.120 0.000 0.000 0.243 65 V C 2.343 178.377 176.094 -0.099 0.000 1.039 65 V CA 1.095 63.258 62.300 -0.227 0.000 1.016 65 V CB -0.550 31.066 31.823 -0.345 0.000 0.650 65 V HN 0.151 nan 8.190 nan 0.000 0.449 66 I N 0.109 120.627 120.570 -0.087 0.000 2.208 66 I HA -0.293 3.877 4.170 0.000 0.000 0.245 66 I C 2.833 178.939 176.117 -0.019 0.000 1.097 66 I CA 2.043 63.323 61.300 -0.034 0.000 1.363 66 I CB -0.415 37.570 38.000 -0.025 0.000 1.051 66 I HN 0.284 nan 8.210 nan 0.000 0.413 67 R N 1.071 121.549 120.500 -0.037 0.000 2.082 67 R HA -0.236 4.104 4.340 0.000 0.000 0.234 67 R C 1.918 178.199 176.300 -0.031 0.000 1.136 67 R CA 2.396 58.476 56.100 -0.033 0.000 0.935 67 R CB -0.346 29.926 30.300 -0.047 0.000 0.842 67 R HN 0.246 nan 8.270 nan 0.000 0.430 68 D N 0.188 120.567 120.400 -0.034 0.000 2.149 68 D HA -0.148 4.493 4.640 0.000 0.000 0.198 68 D C 1.725 178.078 176.300 0.089 0.000 0.990 68 D CA 1.622 55.606 54.000 -0.027 0.000 0.839 68 D CB -0.257 40.553 40.800 0.016 0.000 0.948 68 D HN 0.465 nan 8.370 nan 0.000 0.460 69 A N 0.295 123.192 122.820 0.128 0.000 1.873 69 A HA -0.114 4.207 4.320 0.000 0.000 0.215 69 A C 2.512 180.186 177.584 0.150 0.000 1.186 69 A CA 1.111 53.264 52.037 0.194 0.000 0.616 69 A CB -0.778 18.278 19.000 0.094 0.000 0.823 69 A HN 0.139 nan 8.150 nan 0.000 0.442 70 V N 0.008 119.965 119.914 0.071 0.000 2.469 70 V HA -0.240 3.880 4.120 0.000 0.000 0.251 70 V C 2.724 178.848 176.094 0.049 0.000 1.064 70 V CA 2.471 64.802 62.300 0.052 0.000 1.066 70 V CB -1.125 30.711 31.823 0.022 0.000 0.667 70 V HN 0.630 nan 8.190 nan 0.000 0.461 71 T N -1.341 113.219 114.554 0.010 0.000 2.737 71 T HA -0.172 4.178 4.350 0.000 0.000 0.265 71 T C 1.740 176.434 174.700 -0.009 0.000 1.038 71 T CA 1.636 63.706 62.100 -0.049 0.000 1.144 71 T CB -0.359 68.405 68.868 -0.173 0.000 0.866 71 T HN 0.496 nan 8.240 nan 0.000 0.434 72 Y N 1.584 121.912 120.300 0.048 0.000 2.256 72 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 72 Y C 2.965 178.928 175.900 0.106 0.000 1.155 72 Y CA 1.058 59.205 58.100 0.078 0.000 1.203 72 Y CB -0.638 37.882 38.460 0.099 0.000 0.980 72 Y HN 0.193 nan 8.280 nan 0.000 0.530 73 T N -0.207 114.482 114.554 0.227 0.000 2.622 73 T HA -0.218 4.132 4.350 0.000 0.000 0.266 73 T C 1.604 176.375 174.700 0.119 0.000 1.047 73 T CA 1.775 63.964 62.100 0.149 0.000 1.159 73 T CB -0.326 68.601 68.868 0.098 0.000 0.863 73 T HN 0.408 nan 8.240 nan 0.000 0.422 74 E N -0.085 120.172 120.200 0.094 0.000 2.118 74 E HA -0.220 4.130 4.350 0.000 0.000 0.195 74 E C 2.127 178.777 176.600 0.083 0.000 0.992 74 E CA 1.210 57.651 56.400 0.068 0.000 0.804 74 E CB -0.241 29.488 29.700 0.048 0.000 0.741 74 E HN 0.552 nan 8.360 nan 0.000 0.458 75 H N 0.395 119.483 119.070 0.030 0.000 2.422 75 H HA -0.045 4.511 4.556 0.000 0.000 0.298 75 H C 1.622 176.974 175.328 0.040 0.000 1.098 75 H CA 1.624 57.688 56.048 0.027 0.000 1.315 75 H CB 0.010 29.792 29.762 0.032 0.000 1.382 75 H HN 0.139 nan 8.280 nan 0.000 0.523 76 A N 0.100 122.949 122.820 0.049 0.000 2.238 76 A HA 0.098 4.418 4.320 0.000 0.000 0.208 76 A C 0.686 178.261 177.584 -0.016 0.000 1.177 76 A CA 0.460 52.500 52.037 0.005 0.000 0.804 76 A CB -0.216 18.833 19.000 0.083 0.000 0.823 76 A HN 0.551 nan 8.150 nan 0.000 0.482 77 K N -0.739 119.650 120.400 -0.018 0.000 3.117 77 K HA -0.183 4.137 4.320 0.000 0.000 0.269 77 K C -0.310 176.293 176.600 0.005 0.000 1.098 77 K CA 0.911 57.189 56.287 -0.014 0.000 0.785 77 K CB -1.475 31.003 32.500 -0.035 0.000 1.242 77 K HN 0.640 nan 8.250 nan 0.000 0.491 78 R N 0.594 121.108 120.500 0.023 0.000 2.758 78 R HA 0.334 4.674 4.340 0.000 0.000 0.265 78 R C 0.638 176.954 176.300 0.027 0.000 1.016 78 R CA -0.875 55.241 56.100 0.027 0.000 1.040 78 R CB 0.823 31.147 30.300 0.039 0.000 1.152 78 R HN 0.063 nan 8.270 nan 0.000 0.503 79 K N 0.512 120.926 120.400 0.023 0.000 2.455 79 K HA 0.171 4.491 4.320 0.000 0.000 0.206 79 K C -0.504 176.111 176.600 0.024 0.000 1.027 79 K CA 0.136 56.436 56.287 0.021 0.000 1.113 79 K CB 1.283 33.792 32.500 0.015 0.000 0.850 79 K HN 0.414 nan 8.250 nan 0.000 0.503 80 T N 1.439 116.011 114.554 0.030 0.000 2.847 80 T HA 0.205 4.555 4.350 0.000 0.000 0.291 80 T C -0.235 174.489 174.700 0.040 0.000 0.998 80 T CA -0.495 61.623 62.100 0.031 0.000 0.967 80 T CB 2.201 71.086 68.868 0.029 0.000 0.954 80 T HN -0.202 nan 8.240 nan 0.000 0.441 81 V N 5.076 125.012 119.914 0.037 0.000 2.479 81 V HA 0.284 4.404 4.120 0.000 0.000 0.281 81 V C 1.177 177.293 176.094 0.036 0.000 1.031 81 V CA -0.249 62.077 62.300 0.043 0.000 1.038 81 V CB 0.460 32.304 31.823 0.035 0.000 0.981 81 V HN 1.056 nan 8.190 nan 0.000 0.478 82 T N 2.528 117.107 114.554 0.041 0.000 2.907 82 T HA 0.560 4.910 4.350 0.000 0.000 0.284 82 T C 1.253 175.956 174.700 0.005 0.000 1.004 82 T CA -0.122 61.996 62.100 0.029 0.000 1.063 82 T CB 1.802 70.692 68.868 0.037 0.000 0.992 82 T HN 0.722 nan 8.240 nan 0.000 0.483 83 A N 2.579 125.403 122.820 0.005 0.000 2.084 83 A HA -0.056 4.264 4.320 0.000 0.000 0.221 83 A C 2.208 179.737 177.584 -0.092 0.000 1.161 83 A CA 1.178 53.200 52.037 -0.024 0.000 0.653 83 A CB -0.843 18.200 19.000 0.071 0.000 0.802 83 A HN 0.791 nan 8.150 nan 0.000 0.457 84 M N -0.290 119.245 119.600 -0.109 0.000 2.254 84 M HA -0.066 4.414 4.480 0.000 0.000 0.265 84 M C 1.047 177.160 176.300 -0.312 0.000 1.066 84 M CA 1.114 56.234 55.300 -0.300 0.000 1.123 84 M CB -1.158 31.319 32.600 -0.206 0.000 1.388 84 M HN 0.341 nan 8.290 nan 0.000 0.425 85 D N -0.205 120.156 120.400 -0.064 0.000 2.264 85 D HA -0.066 4.574 4.640 0.000 0.000 0.208 85 D C 2.128 178.436 176.300 0.014 0.000 0.966 85 D CA 0.875 54.903 54.000 0.047 0.000 0.864 85 D CB 0.197 41.075 40.800 0.130 0.000 0.933 85 D HN 0.185 nan 8.370 nan 0.000 0.499 86 V N 0.284 120.161 119.914 -0.061 0.000 2.446 86 V HA -0.114 4.006 4.120 0.000 0.000 0.244 86 V C 2.611 178.641 176.094 -0.107 0.000 1.039 86 V CA 0.559 62.819 62.300 -0.066 0.000 1.045 86 V CB -0.115 31.645 31.823 -0.106 0.000 0.681 86 V HN 0.017 nan 8.190 nan 0.000 0.459 87 V N -0.535 119.258 119.914 -0.202 0.000 2.295 87 V HA -0.308 3.812 4.120 0.000 0.000 0.246 87 V C 2.205 178.189 176.094 -0.183 0.000 1.049 87 V CA 2.307 64.473 62.300 -0.223 0.000 1.024 87 V CB -0.739 30.886 31.823 -0.331 0.000 0.648 87 V HN 0.558 nan 8.190 nan 0.000 0.447 88 Y N 0.068 120.266 120.300 -0.170 0.000 2.224 88 Y HA -0.215 4.335 4.550 0.000 0.000 0.289 88 Y C 2.520 178.349 175.900 -0.119 0.000 1.146 88 Y CA 0.874 58.800 58.100 -0.289 0.000 1.182 88 Y CB -0.443 37.543 38.460 -0.790 0.000 0.983 88 Y HN 0.259 nan 8.280 nan 0.000 0.524 89 A N 0.585 123.481 122.820 0.127 0.000 1.845 89 A HA -0.199 4.121 4.320 0.000 0.000 0.215 89 A C 2.183 179.823 177.584 0.092 0.000 1.195 89 A CA 1.635 53.794 52.037 0.204 0.000 0.616 89 A CB -1.179 17.904 19.000 0.137 0.000 0.832 89 A HN 0.450 nan 8.150 nan 0.000 0.443 90 L N -0.656 120.585 121.223 0.030 0.000 2.021 90 L HA -0.288 4.052 4.340 0.000 0.000 0.215 90 L C 2.661 179.561 176.870 0.051 0.000 1.074 90 L CA 2.171 57.025 54.840 0.022 0.000 0.760 90 L CB -0.428 41.638 42.059 0.012 0.000 0.889 90 L HN 0.510 nan 8.230 nan 0.000 0.433 91 K N 0.227 120.669 120.400 0.070 0.000 2.074 91 K HA -0.204 4.116 4.320 0.000 0.000 0.209 91 K C 2.186 178.837 176.600 0.085 0.000 1.048 91 K CA 1.475 57.815 56.287 0.087 0.000 0.926 91 K CB -0.031 32.543 32.500 0.122 0.000 0.713 91 K HN 0.176 nan 8.250 nan 0.000 0.444 92 R N -0.235 120.328 120.500 0.105 0.000 2.115 92 R HA -0.038 4.302 4.340 0.000 0.000 0.226 92 R C 2.026 178.355 176.300 0.049 0.000 1.100 92 R CA 1.011 57.164 56.100 0.088 0.000 0.980 92 R CB -0.053 30.319 30.300 0.119 0.000 0.875 92 R HN 0.291 nan 8.270 nan 0.000 0.445 93 Q N -0.330 119.491 119.800 0.035 0.000 2.488 93 Q HA 0.027 4.367 4.340 0.000 0.000 0.211 93 Q C 1.037 177.057 176.000 0.032 0.000 0.967 93 Q CA 0.999 56.808 55.803 0.010 0.000 0.926 93 Q CB 0.496 29.215 28.738 -0.033 0.000 0.992 93 Q HN 0.586 nan 8.270 nan 0.000 0.506 94 G N 1.691 110.516 108.800 0.040 0.000 2.137 94 G HA2 -0.233 3.728 3.960 0.000 0.000 0.237 94 G HA3 -0.233 3.728 3.960 0.000 0.000 0.237 94 G C 0.241 175.167 174.900 0.043 0.000 1.002 94 G CA -0.038 45.085 45.100 0.039 0.000 0.702 94 G HN 0.164 nan 8.290 nan 0.000 0.515 95 R N 0.705 121.238 120.500 0.054 0.000 2.935 95 R HA 0.250 4.590 4.340 0.000 0.000 0.354 95 R C 0.630 176.952 176.300 0.037 0.000 1.206 95 R CA -0.195 55.944 56.100 0.064 0.000 1.082 95 R CB -0.482 29.901 30.300 0.139 0.000 1.431 95 R HN 0.274 nan 8.270 nan 0.000 0.582 96 T N 2.105 116.669 114.554 0.018 0.000 2.777 96 T HA -0.101 4.249 4.350 0.000 0.000 0.273 96 T C 0.009 174.695 174.700 -0.023 0.000 1.016 96 T CA 0.793 62.901 62.100 0.013 0.000 1.156 96 T CB 0.018 68.878 68.868 -0.013 0.000 1.019 96 T HN 0.149 nan 8.240 nan 0.000 0.503 97 L N 7.059 128.311 121.223 0.048 0.000 2.345 97 L HA 0.448 4.788 4.340 0.000 0.000 0.274 97 L C -1.330 175.703 176.870 0.271 0.000 0.999 97 L CA -0.783 54.104 54.840 0.079 0.000 0.849 97 L CB 0.626 42.710 42.059 0.041 0.000 1.220 97 L HN 0.436 nan 8.230 nan 0.000 0.422 98 Y N 4.262 124.621 120.300 0.098 0.000 2.319 98 Y HA 0.596 5.146 4.550 0.000 0.000 0.328 98 Y C 1.389 177.380 175.900 0.152 0.000 1.133 98 Y CA -0.473 57.685 58.100 0.097 0.000 1.265 98 Y CB 1.410 39.901 38.460 0.052 0.000 1.218 98 Y HN 0.773 nan 8.280 nan 0.000 0.508 99 G N 1.354 110.307 108.800 0.255 0.000 2.813 99 G HA2 -0.189 3.771 3.960 0.000 0.000 0.194 99 G HA3 -0.189 3.771 3.960 0.000 0.000 0.194 99 G C -0.147 174.526 174.900 -0.378 0.000 1.010 99 G CA -0.472 44.623 45.100 -0.008 0.000 0.771 99 G HN 0.362 nan 8.290 nan 0.000 0.485 100 F N 2.141 122.088 119.950 -0.006 0.000 2.879 100 F HA 0.608 5.135 4.527 0.000 0.000 0.354 100 F C 1.068 176.828 175.800 -0.068 0.000 1.291 100 F CA -0.475 57.504 58.000 -0.035 0.000 1.238 100 F CB 1.052 40.029 39.000 -0.039 0.000 1.005 100 F HN 0.868 nan 8.300 nan 0.000 0.508 101 G N -0.142 108.674 108.800 0.026 0.000 2.721 101 G HA2 0.420 4.380 3.960 0.000 0.000 0.686 101 G HA3 0.420 4.380 3.960 0.000 0.000 0.686 101 G C 0.119 175.000 174.900 -0.031 0.000 1.236 101 G CA -0.328 44.761 45.100 -0.019 0.000 0.786 101 G HN 1.344 nan 8.290 nan 0.000 0.616 102 G N 0.000 108.775 108.800 -0.042 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925