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 1mfw_1_A DATA FIRST_RESID 49 DATA SEQUENCE TLSSEKKAKK VRFYRNGDRY FKGIVYAISP DRFRSFEALL ADLTRTLSDN DATA SEQUENCE VNLPQGVRTI YTIDGLKKIS SXDQLVEGES YVCGSIEPFK KLEYTKNVNP DATA SEQUENCE NWSVNV 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 49 T HA 0.000 nan 4.350 nan 0.000 0.228 49 T C 0.000 174.696 174.700 -0.007 0.000 1.109 49 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 49 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 50 L N 1.583 122.801 121.223 -0.008 0.000 2.993 50 L HA 0.380 4.723 4.340 0.006 0.000 0.264 50 L C 0.524 177.392 176.870 -0.004 0.000 1.154 50 L CA 0.322 55.158 54.840 -0.007 0.000 0.972 50 L CB 0.505 42.557 42.059 -0.012 0.000 1.373 50 L HN 0.842 nan 8.230 nan 0.000 0.564 51 S N -1.889 113.809 115.700 -0.002 0.000 2.556 51 S HA 0.403 4.877 4.470 0.006 0.000 0.271 51 S C -0.496 174.108 174.600 0.007 0.000 1.135 51 S CA -0.482 57.720 58.200 0.003 0.000 0.858 51 S CB 2.404 65.606 63.200 0.003 0.000 1.114 51 S HN 0.005 nan 8.310 nan 0.000 0.468 52 S N 0.488 116.194 115.700 0.011 0.000 2.545 52 S HA 0.234 4.708 4.470 0.006 0.000 0.275 52 S C 1.039 175.652 174.600 0.022 0.000 1.299 52 S CA -0.405 57.804 58.200 0.014 0.000 1.048 52 S CB 0.358 63.566 63.200 0.013 0.000 0.938 52 S HN 0.669 nan 8.310 nan 0.000 0.496 53 E N 3.741 123.956 120.200 0.025 0.000 2.209 53 E HA -0.107 4.247 4.350 0.006 0.000 0.196 53 E C 1.598 178.222 176.600 0.039 0.000 0.993 53 E CA 0.987 57.410 56.400 0.038 0.000 0.819 53 E CB -0.031 29.693 29.700 0.041 0.000 0.745 53 E HN 0.616 nan 8.360 nan 0.000 0.477 54 K N 0.748 121.165 120.400 0.028 0.000 2.209 54 K HA -0.088 4.235 4.320 0.006 0.000 0.204 54 K C 1.760 178.375 176.600 0.024 0.000 1.048 54 K CA 0.764 57.064 56.287 0.022 0.000 0.940 54 K CB -0.050 32.458 32.500 0.013 0.000 0.729 54 K HN 0.166 nan 8.250 nan 0.000 0.451 55 K N 0.396 120.812 120.400 0.027 0.000 2.400 55 K HA 0.126 4.449 4.320 0.006 0.000 0.194 55 K C 0.766 177.391 176.600 0.042 0.000 1.033 55 K CA -0.058 56.246 56.287 0.029 0.000 1.021 55 K CB 0.443 32.957 32.500 0.024 0.000 0.808 55 K HN 0.006 nan 8.250 nan 0.000 0.505 56 A N 2.201 125.052 122.820 0.052 0.000 2.322 56 A HA 0.153 4.477 4.320 0.006 0.000 0.269 56 A C -0.262 177.374 177.584 0.087 0.000 1.094 56 A CA -0.383 51.698 52.037 0.074 0.000 0.807 56 A CB 0.392 19.443 19.000 0.084 0.000 1.047 56 A HN 0.101 nan 8.150 nan 0.000 0.487 57 K N 2.034 122.497 120.400 0.104 0.000 2.316 57 K HA 0.163 4.487 4.320 0.006 0.000 0.289 57 K C -0.721 175.976 176.600 0.161 0.000 1.070 57 K CA -0.220 56.137 56.287 0.117 0.000 0.928 57 K CB 0.314 32.880 32.500 0.110 0.000 1.039 57 K HN 0.502 nan 8.250 nan 0.000 0.480 58 K N 4.098 124.609 120.400 0.184 0.000 2.213 58 K HA 0.265 4.589 4.320 0.006 0.000 0.270 58 K C -0.376 176.445 176.600 0.369 0.000 1.002 58 K CA -0.651 55.804 56.287 0.281 0.000 0.868 58 K CB 1.648 34.339 32.500 0.318 0.000 1.093 58 K HN 0.534 nan 8.250 nan 0.000 0.454 59 V N -0.094 119.993 119.914 0.290 0.000 3.102 59 V HA 0.635 4.759 4.120 0.006 0.000 0.312 59 V C -0.632 175.363 176.094 -0.165 0.000 1.135 59 V CA -1.322 61.080 62.300 0.169 0.000 1.022 59 V CB 2.328 34.139 31.823 -0.019 0.000 1.056 59 V HN 0.759 nan 8.190 nan 0.000 0.436 60 R N 1.280 121.545 120.500 -0.391 0.000 2.437 60 R HA 0.671 5.015 4.340 0.006 0.000 0.310 60 R C -1.978 174.026 176.300 -0.494 0.000 0.955 60 R CA -0.526 55.190 56.100 -0.639 0.000 0.851 60 R CB 1.455 31.116 30.300 -1.065 0.000 1.161 60 R HN 0.729 nan 8.270 nan 0.000 0.446 61 F N 3.752 123.592 119.950 -0.184 0.000 2.436 61 F HA 0.416 4.947 4.527 0.007 0.000 0.340 61 F C -0.420 175.271 175.800 -0.182 0.000 1.113 61 F CA -0.394 57.553 58.000 -0.087 0.000 1.022 61 F CB 1.031 39.933 39.000 -0.164 0.000 1.128 61 F HN 0.413 nan 8.300 nan 0.000 0.466 62 Y N 1.354 121.738 120.300 0.140 0.000 2.568 62 Y HA 0.649 5.202 4.550 0.005 0.000 0.327 62 Y C 0.139 176.125 175.900 0.144 0.000 1.163 62 Y CA -1.129 57.033 58.100 0.102 0.000 1.219 62 Y CB 1.361 39.720 38.460 -0.169 0.000 1.308 62 Y HN 0.304 nan 8.280 nan 0.000 0.503 63 R N 1.196 121.931 120.500 0.393 0.000 2.338 63 R HA 0.221 4.564 4.340 0.006 0.000 0.317 63 R C -0.935 175.486 176.300 0.202 0.000 0.968 63 R CA -1.014 55.227 56.100 0.234 0.000 0.849 63 R CB 0.979 31.395 30.300 0.192 0.000 1.128 63 R HN 0.564 nan 8.270 nan 0.000 0.448 64 N N 1.063 119.829 118.700 0.110 0.000 2.411 64 N HA -0.017 4.726 4.740 0.006 0.000 0.261 64 N C 1.015 176.583 175.510 0.097 0.000 1.248 64 N CA 1.925 55.012 53.050 0.062 0.000 0.885 64 N CB 0.541 39.051 38.487 0.038 0.000 1.062 64 N HN 0.803 nan 8.380 nan 0.000 0.471 65 G N 2.562 111.431 108.800 0.115 0.000 2.199 65 G HA2 -0.259 3.705 3.960 0.006 0.000 0.254 65 G HA3 -0.259 3.705 3.960 0.006 0.000 0.254 65 G C -0.200 174.727 174.900 0.045 0.000 0.982 65 G CA 0.266 45.377 45.100 0.018 0.000 0.632 65 G HN 0.770 nan 8.290 nan 0.000 0.529 66 D N 0.088 120.585 120.400 0.162 0.000 2.443 66 D HA 0.425 5.069 4.640 0.006 0.000 0.221 66 D C 1.381 177.748 176.300 0.111 0.000 1.097 66 D CA -0.675 53.427 54.000 0.169 0.000 0.865 66 D CB 0.620 41.571 40.800 0.253 0.000 1.034 66 D HN 0.332 nan 8.370 nan 0.000 0.511 67 R N 2.904 123.310 120.500 -0.158 0.000 2.193 67 R HA -0.101 4.243 4.340 0.006 0.000 0.213 67 R C 0.521 176.527 176.300 -0.489 0.000 1.055 67 R CA 1.153 56.974 56.100 -0.466 0.000 0.995 67 R CB 0.106 29.931 30.300 -0.792 0.000 0.893 67 R HN 0.414 nan 8.270 nan 0.000 0.459 68 Y N -1.199 119.170 120.300 0.115 0.000 2.503 68 Y HA 0.114 4.667 4.550 0.005 0.000 0.277 68 Y C 0.356 176.361 175.900 0.175 0.000 1.102 68 Y CA -0.432 57.737 58.100 0.116 0.000 1.261 68 Y CB 0.016 38.531 38.460 0.091 0.000 1.096 68 Y HN -0.069 nan 8.280 nan 0.000 0.546 69 F N 2.581 122.648 119.950 0.194 0.000 2.506 69 F HA 0.240 4.771 4.527 0.007 0.000 0.371 69 F C 0.697 176.593 175.800 0.160 0.000 1.078 69 F CA -0.855 57.229 58.000 0.140 0.000 1.195 69 F CB 0.737 39.803 39.000 0.110 0.000 1.099 69 F HN -0.228 nan 8.300 nan 0.000 0.548 70 K N 4.994 125.044 120.400 -0.584 0.000 2.493 70 K HA 0.365 4.688 4.320 0.006 0.000 0.207 70 K C 0.446 176.435 176.600 -1.018 0.000 1.033 70 K CA 0.457 56.502 56.287 -0.403 0.000 1.161 70 K CB -0.320 32.088 32.500 -0.153 0.000 0.873 70 K HN 0.948 nan 8.250 nan 0.000 0.491 71 G N 1.334 108.944 108.800 -1.984 0.000 2.662 71 G HA2 -0.196 3.768 3.960 0.006 0.000 0.686 71 G HA3 -0.196 3.768 3.960 0.006 0.000 0.686 71 G C -1.181 173.203 174.900 -0.860 0.000 1.271 71 G CA -0.787 43.305 45.100 -1.680 0.000 0.816 71 G HN 0.215 nan 8.290 nan 0.000 0.608 72 I N 0.208 120.581 120.570 -0.327 0.000 2.498 72 I HA 0.632 4.805 4.170 0.006 0.000 0.290 72 I C 0.101 176.216 176.117 -0.003 0.000 1.032 72 I CA -1.232 60.067 61.300 -0.001 0.000 1.073 72 I CB 1.895 40.093 38.000 0.331 0.000 1.251 72 I HN 0.547 nan 8.210 nan 0.000 0.426 73 V N 7.783 127.663 119.914 -0.055 0.000 2.498 73 V HA 0.270 4.393 4.120 0.006 0.000 0.279 73 V C -0.783 175.434 176.094 0.205 0.000 1.048 73 V CA -0.016 62.271 62.300 -0.021 0.000 0.967 73 V CB 1.023 32.819 31.823 -0.045 0.000 0.988 73 V HN 0.531 nan 8.190 nan 0.000 0.473 74 Y N 2.138 122.497 120.300 0.099 0.000 2.393 74 Y HA 0.662 5.216 4.550 0.007 0.000 0.341 74 Y C 0.368 176.385 175.900 0.196 0.000 0.988 74 Y CA -0.742 57.472 58.100 0.189 0.000 1.078 74 Y CB 1.961 40.579 38.460 0.263 0.000 1.203 74 Y HN 0.671 nan 8.280 nan 0.000 0.453 75 A N 5.587 128.576 122.820 0.281 0.000 2.249 75 A HA 0.680 5.004 4.320 0.006 0.000 0.314 75 A C -0.902 176.888 177.584 0.344 0.000 1.290 75 A CA -0.458 51.727 52.037 0.248 0.000 0.893 75 A CB -0.153 18.938 19.000 0.153 0.000 1.165 75 A HN 0.742 nan 8.150 nan 0.000 0.530 76 I N 2.884 123.630 120.570 0.293 0.000 2.378 76 I HA 0.541 4.715 4.170 0.006 0.000 0.291 76 I C 0.467 176.693 176.117 0.182 0.000 0.992 76 I CA 0.012 61.489 61.300 0.295 0.000 1.154 76 I CB 1.964 40.102 38.000 0.230 0.000 1.315 76 I HN 0.791 nan 8.210 nan 0.000 0.448 77 S N 4.986 120.779 115.700 0.154 0.000 2.672 77 S HA 0.534 5.008 4.470 0.006 0.000 0.271 77 S C -2.535 172.111 174.600 0.076 0.000 1.171 77 S CA -1.020 57.237 58.200 0.096 0.000 0.817 77 S CB 1.550 64.792 63.200 0.070 0.000 1.150 77 S HN 0.275 nan 8.310 nan 0.000 0.478 78 P HA 0.089 nan 4.420 nan 0.000 0.222 78 P C 0.053 177.367 177.300 0.022 0.000 1.147 78 P CA 1.076 64.200 63.100 0.041 0.000 0.790 78 P CB -0.083 31.637 31.700 0.032 0.000 0.780 79 D N -2.307 118.099 120.400 0.010 0.000 2.379 79 D HA 0.090 4.734 4.640 0.006 0.000 0.208 79 D C 1.703 177.968 176.300 -0.059 0.000 1.065 79 D CA 0.182 54.171 54.000 -0.018 0.000 0.848 79 D CB 0.397 41.187 40.800 -0.017 0.000 0.949 79 D HN 0.116 nan 8.370 nan 0.000 0.509 80 R N 0.105 120.573 120.500 -0.052 0.000 1.758 80 R HA 0.234 4.577 4.340 0.006 0.000 0.141 80 R C 0.203 176.323 176.300 -0.300 0.000 2.075 80 R CA 0.039 56.041 56.100 -0.165 0.000 1.687 80 R CB -0.779 29.500 30.300 -0.035 0.000 1.239 80 R HN -0.005 nan 8.270 nan 0.000 0.477 81 F N 2.453 122.429 119.950 0.042 0.000 2.351 81 F HA 0.293 4.824 4.527 0.007 0.000 0.362 81 F C 1.083 176.902 175.800 0.032 0.000 1.131 81 F CA -0.289 57.733 58.000 0.038 0.000 1.187 81 F CB 0.741 39.773 39.000 0.054 0.000 1.434 81 F HN 0.006 nan 8.300 nan 0.000 0.553 82 R N 0.186 120.769 120.500 0.137 0.000 2.299 82 R HA 0.078 4.422 4.340 0.006 0.000 0.197 82 R C 0.190 176.562 176.300 0.119 0.000 0.971 82 R CA 0.284 56.446 56.100 0.103 0.000 1.030 82 R CB -0.133 30.199 30.300 0.053 0.000 0.932 82 R HN 0.459 nan 8.270 nan 0.000 0.477 83 S N -2.184 113.606 115.700 0.150 0.000 2.564 83 S HA 0.278 4.751 4.470 0.006 0.000 0.274 83 S C 0.107 174.801 174.600 0.157 0.000 1.124 83 S CA -0.984 57.306 58.200 0.149 0.000 0.869 83 S CB 0.952 64.224 63.200 0.120 0.000 1.105 83 S HN 0.015 nan 8.310 nan 0.000 0.472 84 F N 2.077 122.042 119.950 0.024 0.000 2.126 84 F HA -0.073 4.457 4.527 0.004 0.000 0.299 84 F C 2.688 178.470 175.800 -0.029 0.000 1.096 84 F CA 2.375 60.364 58.000 -0.018 0.000 1.255 84 F CB 0.038 39.018 39.000 -0.033 0.000 0.997 84 F HN 0.913 nan 8.300 nan 0.000 0.479 85 E N 0.869 121.194 120.200 0.209 0.000 2.208 85 E HA -0.158 4.196 4.350 0.006 0.000 0.193 85 E C 2.023 178.653 176.600 0.051 0.000 0.988 85 E CA 1.201 57.671 56.400 0.117 0.000 0.828 85 E CB -0.540 29.223 29.700 0.105 0.000 0.763 85 E HN 0.388 nan 8.360 nan 0.000 0.478 86 A N 1.451 124.323 122.820 0.086 0.000 1.930 86 A HA -0.082 4.242 4.320 0.006 0.000 0.217 86 A C 2.267 179.931 177.584 0.134 0.000 1.175 86 A CA 1.335 53.458 52.037 0.143 0.000 0.627 86 A CB -0.657 18.471 19.000 0.213 0.000 0.815 86 A HN 0.340 nan 8.150 nan 0.000 0.443 87 L N -0.219 120.968 121.223 -0.061 0.000 2.017 87 L HA -0.087 4.257 4.340 0.006 0.000 0.208 87 L C 2.237 178.811 176.870 -0.494 0.000 1.073 87 L CA 1.713 56.254 54.840 -0.498 0.000 0.745 87 L CB -0.470 41.180 42.059 -0.681 0.000 0.894 87 L HN 0.384 nan 8.230 nan 0.000 0.432 88 L N -0.590 120.405 121.223 -0.380 0.000 2.093 88 L HA -0.153 4.191 4.340 0.006 0.000 0.208 88 L C 2.679 179.437 176.870 -0.187 0.000 1.085 88 L CA 1.097 55.752 54.840 -0.307 0.000 0.755 88 L CB -0.915 41.046 42.059 -0.162 0.000 0.904 88 L HN 0.397 nan 8.230 nan 0.000 0.435 89 A N -0.199 122.567 122.820 -0.091 0.000 1.933 89 A HA -0.286 4.038 4.320 0.006 0.000 0.218 89 A C 1.951 179.525 177.584 -0.015 0.000 1.175 89 A CA 2.193 54.212 52.037 -0.031 0.000 0.628 89 A CB -0.593 18.417 19.000 0.016 0.000 0.814 89 A HN 0.426 nan 8.150 nan 0.000 0.444 90 D N -0.623 119.785 120.400 0.014 0.000 2.149 90 D HA -0.035 4.609 4.640 0.006 0.000 0.201 90 D C 1.842 178.158 176.300 0.026 0.000 0.972 90 D CA 0.723 54.784 54.000 0.101 0.000 0.835 90 D CB -0.112 40.889 40.800 0.335 0.000 0.966 90 D HN 0.402 nan 8.370 nan 0.000 0.476 91 L N -0.135 120.972 121.223 -0.193 0.000 2.083 91 L HA -0.160 4.184 4.340 0.006 0.000 0.209 91 L C 2.440 179.211 176.870 -0.166 0.000 1.083 91 L CA 1.206 55.857 54.840 -0.314 0.000 0.752 91 L CB -0.565 41.119 42.059 -0.625 0.000 0.899 91 L HN 0.107 nan 8.230 nan 0.000 0.433 92 T N -0.794 113.683 114.554 -0.128 0.000 2.746 92 T HA -0.175 4.178 4.350 0.006 0.000 0.267 92 T C 2.011 176.683 174.700 -0.047 0.000 1.039 92 T CA 1.160 63.212 62.100 -0.080 0.000 1.142 92 T CB -0.139 68.692 68.868 -0.062 0.000 0.866 92 T HN 0.284 nan 8.240 nan 0.000 0.444 93 R N 0.688 121.176 120.500 -0.020 0.000 2.105 93 R HA -0.095 4.248 4.340 0.006 0.000 0.239 93 R C 2.861 179.159 176.300 -0.002 0.000 1.135 93 R CA 1.882 57.982 56.100 -0.000 0.000 0.967 93 R CB -0.605 29.712 30.300 0.028 0.000 0.861 93 R HN 0.556 nan 8.270 nan 0.000 0.442 94 T N -2.167 112.395 114.554 0.013 0.000 3.031 94 T HA 0.119 4.472 4.350 0.006 0.000 0.254 94 T C 1.821 176.488 174.700 -0.055 0.000 1.060 94 T CA 0.378 62.488 62.100 0.016 0.000 1.135 94 T CB 0.104 69.039 68.868 0.113 0.000 0.896 94 T HN 0.098 nan 8.240 nan 0.000 0.472 95 L N 0.577 121.748 121.223 -0.086 0.000 2.575 95 L HA 0.370 4.714 4.340 0.006 0.000 0.228 95 L C 1.271 178.058 176.870 -0.139 0.000 1.075 95 L CA -0.170 54.575 54.840 -0.158 0.000 0.867 95 L CB 0.287 42.264 42.059 -0.137 0.000 1.097 95 L HN 0.181 nan 8.230 nan 0.000 0.485 96 S N 0.809 116.453 115.700 -0.093 0.000 2.465 96 S HA 0.279 4.753 4.470 0.006 0.000 0.279 96 S C -0.602 173.960 174.600 -0.063 0.000 1.201 96 S CA -0.695 57.464 58.200 -0.069 0.000 1.053 96 S CB 0.230 63.399 63.200 -0.052 0.000 0.953 96 S HN 0.385 nan 8.310 nan 0.000 0.488 97 D N 2.645 123.009 120.400 -0.059 0.000 2.846 97 D HA 0.219 4.863 4.640 0.006 0.000 0.273 97 D C 0.803 177.084 176.300 -0.031 0.000 1.145 97 D CA -0.678 53.293 54.000 -0.047 0.000 1.091 97 D CB -0.178 40.587 40.800 -0.059 0.000 1.364 97 D HN 0.418 nan 8.370 nan 0.000 0.613 98 N N -1.192 117.494 118.700 -0.024 0.000 2.396 98 N HA -0.093 4.650 4.740 0.006 0.000 0.180 98 N C 1.254 176.757 175.510 -0.011 0.000 1.028 98 N CA 1.422 54.462 53.050 -0.015 0.000 0.893 98 N CB 0.344 38.824 38.487 -0.012 0.000 0.967 98 N HN 0.365 nan 8.380 nan 0.000 0.440 99 V N -3.896 116.011 119.914 -0.012 0.000 3.502 99 V HA 0.410 4.534 4.120 0.006 0.000 0.288 99 V C -0.266 175.827 176.094 -0.001 0.000 1.461 99 V CA -0.436 61.862 62.300 -0.003 0.000 1.029 99 V CB 0.233 32.057 31.823 0.002 0.000 0.843 99 V HN 0.059 nan 8.190 nan 0.000 0.438 100 N N 2.223 120.915 118.700 -0.014 0.000 2.443 100 N HA 0.597 5.341 4.740 0.006 0.000 0.269 100 N C -0.188 175.310 175.510 -0.020 0.000 0.985 100 N CA -0.453 52.589 53.050 -0.014 0.000 0.921 100 N CB 1.912 40.374 38.487 -0.041 0.000 1.195 100 N HN 0.298 nan 8.380 nan 0.000 0.492 101 L N 1.117 122.339 121.223 -0.002 0.000 3.739 101 L HA -0.189 4.155 4.340 0.006 0.000 0.442 101 L C -1.175 175.688 176.870 -0.012 0.000 1.241 101 L CA -0.304 54.535 54.840 -0.002 0.000 0.819 101 L CB -1.161 40.893 42.059 -0.009 0.000 1.679 101 L HN 0.381 nan 8.230 nan 0.000 0.889 102 P HA -0.190 nan 4.420 nan 0.000 0.218 102 P C 1.317 178.611 177.300 -0.009 0.000 1.149 102 P CA 1.265 64.358 63.100 -0.011 0.000 0.817 102 P CB 0.126 31.823 31.700 -0.006 0.000 0.785 103 Q N -0.360 119.439 119.800 -0.003 0.000 2.436 103 Q HA 0.164 4.507 4.340 0.006 0.000 0.209 103 Q C 1.168 177.163 176.000 -0.008 0.000 0.965 103 Q CA 1.026 56.828 55.803 -0.002 0.000 0.910 103 Q CB -0.234 28.506 28.738 0.004 0.000 0.980 103 Q HN 0.315 nan 8.270 nan 0.000 0.491 104 G N -0.274 108.518 108.800 -0.014 0.000 2.539 104 G HA2 -0.158 3.806 3.960 0.006 0.000 0.686 104 G HA3 -0.158 3.806 3.960 0.006 0.000 0.686 104 G C -0.794 174.089 174.900 -0.029 0.000 1.258 104 G CA -0.694 44.390 45.100 -0.026 0.000 0.846 104 G HN -0.010 nan 8.290 nan 0.000 0.647 105 V N 1.719 121.600 119.914 -0.055 0.000 2.479 105 V HA 0.294 4.418 4.120 0.006 0.000 0.281 105 V C 1.569 177.631 176.094 -0.052 0.000 1.031 105 V CA 0.760 63.019 62.300 -0.068 0.000 1.038 105 V CB 1.030 32.769 31.823 -0.140 0.000 0.981 105 V HN 0.812 nan 8.190 nan 0.000 0.478 106 R N 2.131 122.614 120.500 -0.028 0.000 2.369 106 R HA 0.244 4.587 4.340 0.006 0.000 0.210 106 R C -0.031 176.251 176.300 -0.029 0.000 0.881 106 R CA 0.167 56.256 56.100 -0.017 0.000 1.031 106 R CB 0.838 31.137 30.300 -0.001 0.000 1.184 106 R HN 0.686 nan 8.270 nan 0.000 0.581 107 T N 0.817 115.338 114.554 -0.056 0.000 2.956 107 T HA 0.493 4.847 4.350 0.006 0.000 0.312 107 T C -0.895 173.723 174.700 -0.138 0.000 1.151 107 T CA -0.523 61.491 62.100 -0.143 0.000 1.024 107 T CB 2.456 71.160 68.868 -0.273 0.000 1.140 107 T HN -0.054 nan 8.240 nan 0.000 0.473 108 I N 2.730 123.217 120.570 -0.139 0.000 2.418 108 I HA 0.440 4.614 4.170 0.006 0.000 0.287 108 I C -1.110 174.982 176.117 -0.041 0.000 1.008 108 I CA -0.854 60.441 61.300 -0.008 0.000 1.104 108 I CB 1.163 39.192 38.000 0.048 0.000 1.264 108 I HN 0.570 nan 8.210 nan 0.000 0.438 109 Y N 3.348 123.769 120.300 0.201 0.000 2.419 109 Y HA 0.377 4.928 4.550 0.003 0.000 0.328 109 Y C 1.195 177.220 175.900 0.208 0.000 1.162 109 Y CA -0.700 57.484 58.100 0.141 0.000 1.174 109 Y CB 1.490 40.009 38.460 0.099 0.000 1.228 109 Y HN 0.553 nan 8.280 nan 0.000 0.473 110 T N -0.955 113.772 114.554 0.288 0.000 2.802 110 T HA 0.020 4.374 4.350 0.006 0.000 0.305 110 T C 1.074 175.779 174.700 0.007 0.000 1.053 110 T CA -0.488 61.712 62.100 0.167 0.000 1.058 110 T CB 0.631 69.551 68.868 0.086 0.000 0.988 110 T HN 0.605 nan 8.240 nan 0.000 0.539 111 I N 1.493 122.011 120.570 -0.086 0.000 2.567 111 I HA -0.093 4.081 4.170 0.006 0.000 0.257 111 I C 1.694 177.823 176.117 0.020 0.000 1.184 111 I CA 1.156 62.429 61.300 -0.046 0.000 1.451 111 I CB -0.650 37.278 38.000 -0.120 0.000 1.089 111 I HN 0.837 nan 8.210 nan 0.000 0.441 112 D N -0.701 119.639 120.400 -0.101 0.000 2.349 112 D HA 0.130 4.774 4.640 0.006 0.000 0.215 112 D C 1.782 177.796 176.300 -0.478 0.000 1.016 112 D CA 0.769 54.687 54.000 -0.137 0.000 0.870 112 D CB -0.537 40.207 40.800 -0.092 0.000 0.917 112 D HN 0.328 nan 8.370 nan 0.000 0.524 113 G N 0.515 108.696 108.800 -1.030 0.000 2.184 113 G HA2 -0.308 3.656 3.960 0.006 0.000 0.264 113 G HA3 -0.308 3.656 3.960 0.006 0.000 0.264 113 G C 0.865 175.380 174.900 -0.641 0.000 0.975 113 G CA 0.558 44.535 45.100 -1.871 0.000 0.642 113 G HN 0.443 nan 8.290 nan 0.000 0.536 114 L N -0.772 120.274 121.223 -0.295 0.000 2.554 114 L HA 0.381 4.725 4.340 0.006 0.000 0.225 114 L C 1.113 177.971 176.870 -0.019 0.000 1.104 114 L CA 0.801 55.572 54.840 -0.115 0.000 0.866 114 L CB 0.325 42.335 42.059 -0.083 0.000 1.047 114 L HN 0.257 nan 8.230 nan 0.000 0.468 115 K N 1.033 121.445 120.400 0.019 0.000 2.482 115 K HA 0.383 4.706 4.320 0.006 0.000 0.251 115 K C -1.032 175.613 176.600 0.074 0.000 0.936 115 K CA -0.625 55.691 56.287 0.049 0.000 0.791 115 K CB 1.854 34.379 32.500 0.041 0.000 1.213 115 K HN -0.180 nan 8.250 nan 0.000 0.428 116 K N 4.131 124.535 120.400 0.006 0.000 2.183 116 K HA 0.334 4.658 4.320 0.006 0.000 0.274 116 K C -0.104 176.473 176.600 -0.038 0.000 1.009 116 K CA -0.851 55.378 56.287 -0.097 0.000 0.888 116 K CB 0.937 33.334 32.500 -0.171 0.000 1.078 116 K HN 0.418 nan 8.250 nan 0.000 0.459 117 I N 2.964 123.532 120.570 -0.004 0.000 2.556 117 I HA -0.069 4.104 4.170 0.006 0.000 0.284 117 I C 1.359 177.481 176.117 0.008 0.000 1.114 117 I CA 0.659 61.989 61.300 0.050 0.000 1.418 117 I CB 0.956 39.014 38.000 0.097 0.000 1.394 117 I HN 0.768 nan 8.210 nan 0.000 0.552 118 S N 2.870 118.519 115.700 -0.085 0.000 2.549 118 S HA 0.199 4.673 4.470 0.006 0.000 0.225 118 S C 0.512 174.880 174.600 -0.387 0.000 1.039 118 S CA -0.069 57.948 58.200 -0.304 0.000 0.942 118 S CB 0.334 63.413 63.200 -0.201 0.000 0.881 118 S HN 0.704 nan 8.310 nan 0.000 0.503 122 Q N 0.752 120.577 119.800 0.042 0.000 2.378 122 Q HA 0.212 4.555 4.340 0.006 0.000 0.205 122 Q C 0.685 176.696 176.000 0.019 0.000 0.954 122 Q CA 0.503 56.329 55.803 0.039 0.000 0.901 122 Q CB 0.518 29.278 28.738 0.037 0.000 0.981 122 Q HN 0.350 nan 8.270 nan 0.000 0.483 123 L N 1.693 122.882 121.223 -0.057 0.000 2.361 123 L HA 0.130 4.474 4.340 0.006 0.000 0.278 123 L C -0.458 176.448 176.870 0.059 0.000 1.113 123 L CA -0.421 54.324 54.840 -0.158 0.000 0.849 123 L CB 0.582 42.496 42.059 -0.242 0.000 1.155 123 L HN -0.135 nan 8.230 nan 0.000 0.452 124 V N 2.939 122.986 119.914 0.223 0.000 2.435 124 V HA 0.155 4.279 4.120 0.006 0.000 0.290 124 V C 0.099 176.301 176.094 0.181 0.000 1.030 124 V CA -0.953 61.455 62.300 0.180 0.000 0.881 124 V CB 1.599 33.525 31.823 0.171 0.000 0.983 124 V HN 0.667 nan 8.190 nan 0.000 0.445 125 E N 3.133 123.403 120.200 0.116 0.000 2.765 125 E HA 0.281 4.635 4.350 0.006 0.000 0.256 125 E C 1.296 177.939 176.600 0.072 0.000 0.935 125 E CA 1.448 57.907 56.400 0.097 0.000 0.954 125 E CB -0.123 29.608 29.700 0.051 0.000 0.908 125 E HN 1.061 nan 8.360 nan 0.000 0.500 126 G N 2.100 110.954 108.800 0.090 0.000 2.212 126 G HA2 -0.298 3.666 3.960 0.006 0.000 0.266 126 G HA3 -0.298 3.666 3.960 0.006 0.000 0.266 126 G C 0.205 175.202 174.900 0.162 0.000 0.978 126 G CA 0.193 45.267 45.100 -0.044 0.000 0.632 126 G HN 0.442 nan 8.290 nan 0.000 0.537 127 E N 0.496 120.814 120.200 0.196 0.000 2.345 127 E HA 0.632 4.985 4.350 0.006 0.000 0.259 127 E C 0.047 176.644 176.600 -0.006 0.000 1.117 127 E CA -0.088 56.340 56.400 0.047 0.000 0.913 127 E CB 1.301 30.958 29.700 -0.072 0.000 1.057 127 E HN 0.203 nan 8.360 nan 0.000 0.432 128 S N 0.632 116.154 115.700 -0.297 0.000 2.501 128 S HA 0.619 5.092 4.470 0.006 0.000 0.301 128 S C -1.018 173.156 174.600 -0.711 0.000 1.096 128 S CA -0.573 57.470 58.200 -0.262 0.000 1.063 128 S CB 0.539 63.749 63.200 0.016 0.000 1.042 128 S HN 0.288 nan 8.310 nan 0.000 0.494 129 Y N -0.078 120.206 120.300 -0.027 0.000 2.581 129 Y HA 0.610 5.163 4.550 0.005 0.000 0.345 129 Y C -0.506 175.496 175.900 0.170 0.000 1.036 129 Y CA -1.072 57.053 58.100 0.041 0.000 1.042 129 Y CB 1.418 39.872 38.460 -0.010 0.000 1.289 129 Y HN 0.323 nan 8.280 nan 0.000 0.471 130 V N 1.470 121.592 119.914 0.347 0.000 2.444 130 V HA 0.323 4.446 4.120 0.006 0.000 0.294 130 V C -0.644 175.661 176.094 0.351 0.000 1.022 130 V CA -0.990 61.449 62.300 0.231 0.000 0.850 130 V CB 1.234 33.110 31.823 0.089 0.000 0.992 130 V HN 0.877 nan 8.190 nan 0.000 0.426 131 C N 4.332 123.777 119.300 0.241 0.000 2.435 131 C HA 0.781 5.245 4.460 0.006 0.000 0.375 131 C C 1.079 176.180 174.990 0.185 0.000 1.281 131 C CA -0.225 58.881 59.018 0.147 0.000 1.963 131 C CB -0.038 27.706 27.740 0.006 0.000 2.490 131 C HN 1.074 nan 8.230 nan 0.000 0.557 132 G N 1.600 110.521 108.800 0.201 0.000 2.537 132 G HA2 0.607 4.571 3.960 0.006 0.000 0.308 132 G HA3 0.607 4.571 3.960 0.006 0.000 0.308 132 G C -0.105 174.866 174.900 0.118 0.000 1.237 132 G CA -0.028 45.217 45.100 0.241 0.000 0.968 132 G HN 0.691 nan 8.290 nan 0.000 0.481 133 S N -0.973 114.792 115.700 0.108 0.000 3.420 133 S HA 0.327 4.800 4.470 0.006 0.000 0.173 133 S C 1.278 175.920 174.600 0.070 0.000 0.800 133 S CA -0.217 58.020 58.200 0.061 0.000 0.963 133 S CB -0.088 63.133 63.200 0.036 0.000 1.236 133 S HN 0.312 nan 8.310 nan 0.000 0.827 134 I N 1.505 122.112 120.570 0.063 0.000 3.194 134 I HA 0.327 4.501 4.170 0.006 0.000 0.271 134 I C 0.174 176.333 176.117 0.071 0.000 1.150 134 I CA 0.542 61.877 61.300 0.058 0.000 1.440 134 I CB -1.088 36.934 38.000 0.038 0.000 1.276 134 I HN 0.328 nan 8.210 nan 0.000 0.457 135 E N 2.809 123.047 120.200 0.065 0.000 2.413 135 E HA 0.150 4.503 4.350 0.006 0.000 0.263 135 E C -1.994 174.660 176.600 0.091 0.000 1.015 135 E CA -1.681 54.754 56.400 0.059 0.000 0.916 135 E CB -0.166 29.554 29.700 0.034 0.000 0.947 135 E HN 0.113 nan 8.360 nan 0.000 0.440 136 P HA -0.016 nan 4.420 nan 0.000 0.271 136 P C -0.007 177.323 177.300 0.050 0.000 1.233 136 P CA -0.269 62.897 63.100 0.110 0.000 0.789 136 P CB 0.244 31.994 31.700 0.083 0.000 0.951 137 F N 1.771 121.614 119.950 -0.177 0.000 2.623 137 F HA -0.018 4.512 4.527 0.005 0.000 0.383 137 F C 0.567 176.273 175.800 -0.158 0.000 1.077 137 F CA 0.650 58.417 58.000 -0.389 0.000 1.268 137 F CB 0.172 38.673 39.000 -0.831 0.000 1.053 137 F HN 0.107 nan 8.300 nan 0.000 0.571 138 K N 5.201 125.092 120.400 -0.849 0.000 2.307 138 K HA 0.232 4.555 4.320 0.006 0.000 0.263 138 K C -0.891 175.258 176.600 -0.753 0.000 0.973 138 K CA -1.207 54.754 56.287 -0.544 0.000 0.846 138 K CB 1.592 33.909 32.500 -0.306 0.000 1.100 138 K HN 0.309 nan 8.250 nan 0.000 0.438 139 K N 4.621 124.852 120.400 -0.281 0.000 2.310 139 K HA 0.264 4.588 4.320 0.006 0.000 0.290 139 K C -1.113 175.358 176.600 -0.214 0.000 1.077 139 K CA 0.078 56.344 56.287 -0.035 0.000 0.922 139 K CB 0.042 32.645 32.500 0.171 0.000 1.057 139 K HN 0.498 nan 8.250 nan 0.000 0.479 140 L N 2.442 123.404 121.223 -0.434 0.000 2.309 140 L HA 0.429 4.773 4.340 0.006 0.000 0.261 140 L C -0.081 176.465 176.870 -0.541 0.000 1.021 140 L CA -1.220 53.234 54.840 -0.643 0.000 0.823 140 L CB 1.820 43.213 42.059 -1.110 0.000 1.366 140 L HN 0.448 nan 8.230 nan 0.000 0.423 141 E N 0.153 120.110 120.200 -0.405 0.000 2.148 141 E HA 0.068 4.421 4.350 0.006 0.000 0.308 141 E C 0.252 176.683 176.600 -0.282 0.000 1.278 141 E CA 0.258 56.508 56.400 -0.249 0.000 1.368 141 E CB -0.317 29.280 29.700 -0.171 0.000 1.229 141 E HN 0.305 nan 8.360 nan 0.000 0.494 142 Y N -0.426 119.706 120.300 -0.279 0.000 2.165 142 Y HA -0.265 4.288 4.550 0.005 0.000 0.286 142 Y C 2.503 178.102 175.900 -0.502 0.000 1.155 142 Y CA 1.844 59.657 58.100 -0.478 0.000 1.164 142 Y CB -0.391 37.574 38.460 -0.824 0.000 0.978 142 Y HN 0.373 nan 8.280 nan 0.000 0.513 143 T N -2.158 112.246 114.554 -0.252 0.000 3.129 143 T HA 0.047 4.400 4.350 0.006 0.000 0.251 143 T C 0.597 175.298 174.700 0.003 0.000 1.117 143 T CA -0.290 61.755 62.100 -0.091 0.000 1.034 143 T CB -0.231 68.614 68.868 -0.038 0.000 0.968 143 T HN -0.140 nan 8.240 nan 0.000 0.526 144 K N 2.757 123.136 120.400 -0.035 0.000 2.491 144 K HA -0.012 4.311 4.320 0.006 0.000 0.279 144 K C 0.390 177.001 176.600 0.018 0.000 1.026 144 K CA 0.671 56.948 56.287 -0.017 0.000 1.070 144 K CB -1.119 31.352 32.500 -0.049 0.000 0.887 144 K HN 0.520 nan 8.250 nan 0.000 0.481 145 N N 0.836 119.554 118.700 0.029 0.000 2.753 145 N HA -0.203 4.541 4.740 0.006 0.000 0.251 145 N C -1.117 174.434 175.510 0.068 0.000 1.097 145 N CA 0.528 53.603 53.050 0.042 0.000 0.786 145 N CB -0.913 37.594 38.487 0.033 0.000 1.137 145 N HN 0.189 nan 8.380 nan 0.000 0.566 146 V N 1.422 121.395 119.914 0.098 0.000 2.368 146 V HA 0.126 4.249 4.120 0.006 0.000 0.266 146 V C 0.651 176.855 176.094 0.184 0.000 1.045 146 V CA -0.693 61.695 62.300 0.147 0.000 0.899 146 V CB 1.176 33.115 31.823 0.193 0.000 1.006 146 V HN 0.243 nan 8.190 nan 0.000 0.470 147 N N 7.933 126.730 118.700 0.161 0.000 2.492 147 N HA 0.102 4.846 4.740 0.006 0.000 0.262 147 N C -1.336 174.279 175.510 0.175 0.000 1.202 147 N CA -1.094 52.034 53.050 0.130 0.000 0.926 147 N CB 1.808 40.350 38.487 0.092 0.000 1.078 147 N HN 0.359 nan 8.380 nan 0.000 0.454 148 P HA -0.019 nan 4.420 nan 0.000 0.242 148 P C 0.529 177.560 177.300 -0.449 0.000 1.197 148 P CA 0.441 63.403 63.100 -0.229 0.000 0.765 148 P CB 0.178 31.761 31.700 -0.195 0.000 0.936 149 N N 0.841 119.443 118.700 -0.164 0.000 2.364 149 N HA -0.148 4.595 4.740 0.006 0.000 0.183 149 N C 1.707 177.152 175.510 -0.108 0.000 1.022 149 N CA 0.908 53.882 53.050 -0.126 0.000 0.883 149 N CB -0.729 37.749 38.487 -0.016 0.000 0.965 149 N HN 0.294 nan 8.380 nan 0.000 0.438 150 W N 0.039 121.344 121.300 0.008 0.000 2.387 150 W HA -0.064 4.601 4.660 0.008 0.000 0.272 150 W C 1.146 177.673 176.519 0.014 0.000 1.224 150 W CA 0.984 58.335 57.345 0.009 0.000 1.210 150 W CB -1.258 28.205 29.460 0.005 0.000 1.125 150 W HN 0.192 nan 8.180 nan 0.000 0.572 151 S N -0.248 114.979 115.700 -0.787 0.000 2.556 151 S HA 0.169 4.643 4.470 0.006 0.000 0.216 151 S C 1.322 175.734 174.600 -0.314 0.000 0.970 151 S CA 0.478 58.264 58.200 -0.690 0.000 0.912 151 S CB -0.069 62.382 63.200 -1.249 0.000 0.790 151 S HN 0.068 nan 8.310 nan 0.000 0.504 152 V N 1.098 120.875 119.914 -0.229 0.000 2.840 152 V HA 0.274 4.397 4.120 0.006 0.000 0.234 152 V C 0.057 176.114 176.094 -0.062 0.000 1.159 152 V CA 0.319 62.540 62.300 -0.133 0.000 1.194 152 V CB -0.662 31.081 31.823 -0.132 0.000 0.971 152 V HN 0.351 nan 8.190 nan 0.000 0.494 153 N N 1.250 119.926 118.700 -0.040 0.000 2.645 153 N HA 0.456 5.200 4.740 0.006 0.000 0.233 153 N C -0.543 174.982 175.510 0.024 0.000 1.058 153 N CA -0.054 52.993 53.050 -0.004 0.000 0.942 153 N CB 1.500 39.987 38.487 0.000 0.000 1.210 153 N HN 0.411 nan 8.380 nan 0.000 0.512 154 V N 0.000 119.931 119.914 0.028 0.000 2.409 154 V HA 0.000 4.124 4.120 0.006 0.000 0.244 154 V CA 0.000 62.332 62.300 0.053 0.000 1.235 154 V CB 0.000 31.860 31.823 0.061 0.000 1.184 154 V HN 0.000 nan 8.190 nan 0.000 0.556