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 3kno_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.443 176.300 0.239 0.000 1.140 1 M CA 0.000 55.373 55.300 0.121 0.000 0.988 1 M CB 0.000 32.659 32.600 0.099 0.000 1.302 2 F N 0.970 120.924 119.950 0.006 0.000 2.432 2 F HA 0.751 5.278 4.527 0.000 0.000 0.247 2 F C 0.501 176.308 175.800 0.012 0.000 0.972 2 F CA 0.930 58.935 58.000 0.009 0.000 1.083 2 F CB -0.469 38.535 39.000 0.008 0.000 1.285 2 F HN 0.777 nan 8.300 nan 0.000 0.693 3 A N 1.130 124.058 122.820 0.180 0.000 2.132 3 A HA -0.194 4.126 4.320 0.000 0.000 0.570 3 A C -0.532 177.029 177.584 -0.038 0.000 0.379 3 A CA 0.730 52.802 52.037 0.059 0.000 0.549 3 A CB -1.924 17.105 19.000 0.049 0.000 3.263 3 A HN 0.405 nan 8.150 nan 0.000 0.453 4 I N 3.985 124.542 120.570 -0.022 0.000 2.442 4 I HA 0.316 4.486 4.170 0.000 0.000 0.279 4 I C 0.612 176.736 176.117 0.011 0.000 1.081 4 I CA -0.659 60.618 61.300 -0.039 0.000 1.197 4 I CB 1.077 39.048 38.000 -0.048 0.000 1.394 4 I HN 0.681 nan 8.210 nan 0.000 0.488 5 V N 6.286 126.214 119.914 0.024 0.000 3.096 5 V HA 0.226 4.346 4.120 0.000 0.000 0.306 5 V C 0.096 176.246 176.094 0.095 0.000 1.088 5 V CA 0.274 62.598 62.300 0.040 0.000 1.129 5 V CB 1.489 33.319 31.823 0.013 0.000 1.014 5 V HN 0.677 nan 8.190 nan 0.000 0.486 6 K N 3.230 123.679 120.400 0.082 0.000 2.371 6 K HA 0.616 4.936 4.320 0.000 0.000 0.251 6 K C -0.794 175.863 176.600 0.094 0.000 0.934 6 K CA -0.280 56.083 56.287 0.127 0.000 0.798 6 K CB 1.996 34.545 32.500 0.082 0.000 1.204 6 K HN 0.957 nan 8.250 nan 0.000 0.427 7 T N 0.707 115.353 114.554 0.153 0.000 2.653 7 T HA 0.475 4.825 4.350 0.000 0.000 0.306 7 T C 0.547 175.337 174.700 0.151 0.000 1.426 7 T CA 0.865 63.007 62.100 0.069 0.000 1.008 7 T CB 0.478 69.297 68.868 -0.081 0.000 1.692 7 T HN 0.775 nan 8.240 nan 0.000 0.483 8 G N 0.959 109.811 108.800 0.087 0.000 3.284 8 G HA2 -0.151 3.809 3.960 0.000 0.000 0.351 8 G HA3 -0.151 3.809 3.960 0.000 0.000 0.351 8 G C 0.937 175.903 174.900 0.109 0.000 1.232 8 G CA 1.398 46.569 45.100 0.118 0.000 1.001 8 G HN 2.022 nan 8.290 nan 0.000 0.639 9 G N -1.074 107.805 108.800 0.133 0.000 3.988 9 G HA2 0.490 4.450 3.960 0.000 0.000 0.195 9 G HA3 0.490 4.450 3.960 0.000 0.000 0.195 9 G C 0.271 175.211 174.900 0.067 0.000 1.060 9 G CA 1.003 46.152 45.100 0.081 0.000 0.847 9 G HN 0.773 nan 8.290 nan 0.000 0.515 10 K N 0.151 120.615 120.400 0.106 0.000 2.400 10 K HA 0.816 5.136 4.320 0.000 0.000 0.249 10 K C -0.316 176.290 176.600 0.011 0.000 1.069 10 K CA -0.454 55.818 56.287 -0.026 0.000 0.965 10 K CB 0.852 33.218 32.500 -0.222 0.000 1.365 10 K HN 0.081 nan 8.250 nan 0.000 0.539 11 Q N 0.560 120.233 119.800 -0.211 0.000 2.263 11 Q HA 0.327 4.667 4.340 0.000 0.000 0.266 11 Q C -1.612 174.257 176.000 -0.218 0.000 1.002 11 Q CA -0.479 55.295 55.803 -0.049 0.000 0.790 11 Q CB 1.764 30.481 28.738 -0.035 0.000 1.272 11 Q HN 0.462 nan 8.270 nan 0.000 0.435 12 Y N 0.819 121.095 120.300 -0.040 0.000 2.334 12 Y HA 0.363 4.913 4.550 0.000 0.000 0.336 12 Y C 0.257 176.105 175.900 -0.087 0.000 0.960 12 Y CA -1.151 56.915 58.100 -0.056 0.000 1.164 12 Y CB 1.224 39.656 38.460 -0.046 0.000 1.155 12 Y HN 0.455 nan 8.280 nan 0.000 0.478 13 R N 3.702 124.191 120.500 -0.019 0.000 2.370 13 R HA 0.412 4.752 4.340 0.000 0.000 0.309 13 R C -0.962 175.280 176.300 -0.097 0.000 1.059 13 R CA -0.256 55.763 56.100 -0.135 0.000 0.981 13 R CB 0.224 30.361 30.300 -0.271 0.000 0.972 13 R HN 0.601 nan 8.270 nan 0.000 0.437 14 V N 0.283 120.139 119.914 -0.098 0.000 3.103 14 V HA 0.663 4.783 4.120 0.000 0.000 0.318 14 V C -0.330 175.725 176.094 -0.065 0.000 1.114 14 V CA -0.951 61.313 62.300 -0.060 0.000 1.020 14 V CB 1.909 33.714 31.823 -0.031 0.000 1.085 14 V HN 0.904 nan 8.190 nan 0.000 0.446 15 E N 0.601 120.783 120.200 -0.030 0.000 2.431 15 E HA 0.442 4.792 4.350 0.000 0.000 0.268 15 E C -2.251 174.351 176.600 0.003 0.000 0.953 15 E CA -1.832 54.568 56.400 -0.000 0.000 0.810 15 E CB 2.182 31.888 29.700 0.011 0.000 1.369 15 E HN 0.453 nan 8.360 nan 0.000 0.440 16 P HA -0.216 nan 4.420 nan 0.000 0.219 16 P C -0.010 177.288 177.300 -0.004 0.000 1.159 16 P CA 1.615 64.720 63.100 0.008 0.000 0.944 16 P CB 0.092 31.800 31.700 0.013 0.000 0.792 17 G N -2.141 106.655 108.800 -0.006 0.000 2.738 17 G HA2 0.530 4.490 3.960 0.000 0.000 0.281 17 G HA3 0.530 4.490 3.960 0.000 0.000 0.281 17 G C -0.839 174.050 174.900 -0.018 0.000 1.527 17 G CA -0.355 44.736 45.100 -0.016 0.000 1.132 17 G HN 0.144 nan 8.290 nan 0.000 0.569 18 L N 0.195 121.402 121.223 -0.027 0.000 3.372 18 L HA 0.940 5.280 4.340 0.000 0.000 0.223 18 L C -0.259 176.585 176.870 -0.044 0.000 1.487 18 L CA -1.114 53.709 54.840 -0.029 0.000 1.630 18 L CB -0.646 41.402 42.059 -0.018 0.000 1.669 18 L HN 0.756 nan 8.230 nan 0.000 0.524 19 K N -1.053 119.324 120.400 -0.038 0.000 5.504 19 K HA 0.003 4.323 4.320 0.000 0.000 0.578 19 K C -1.080 175.480 176.600 -0.067 0.000 2.575 19 K CA 1.209 57.465 56.287 -0.053 0.000 2.024 19 K CB -0.713 31.732 32.500 -0.093 0.000 2.552 19 K HN 0.688 nan 8.250 nan 0.000 0.185 20 L N 2.032 123.217 121.223 -0.063 0.000 2.783 20 L HA 0.646 4.986 4.340 0.000 0.000 0.205 20 L C 0.373 177.153 176.870 -0.150 0.000 1.985 20 L CA -0.080 54.715 54.840 -0.074 0.000 2.546 20 L CB -0.334 41.726 42.059 0.002 0.000 2.829 20 L HN 0.739 nan 8.230 nan 0.000 0.614 21 R N -0.086 120.333 120.500 -0.133 0.000 2.543 21 R HA 0.617 4.957 4.340 0.000 0.000 0.268 21 R C -0.793 175.441 176.300 -0.110 0.000 1.067 21 R CA -0.429 55.558 56.100 -0.188 0.000 1.142 21 R CB 0.422 30.648 30.300 -0.125 0.000 1.110 21 R HN 0.377 nan 8.270 nan 0.000 0.549 22 V N -2.839 117.008 119.914 -0.113 0.000 3.535 22 V HA 0.303 4.423 4.120 0.000 0.000 0.439 22 V C -1.123 174.958 176.094 -0.022 0.000 1.462 22 V CA -1.040 61.168 62.300 -0.153 0.000 1.966 22 V CB -0.136 31.400 31.823 -0.477 0.000 1.026 22 V HN 0.761 nan 8.190 nan 0.000 0.579 23 E N 0.477 120.729 120.200 0.086 0.000 7.490 23 E HA -0.154 4.196 4.350 0.000 0.000 0.427 23 E C 0.062 176.723 176.600 0.101 0.000 0.456 23 E CA 0.400 56.862 56.400 0.103 0.000 0.812 23 E CB 0.115 29.868 29.700 0.088 0.000 0.952 23 E HN 0.751 nan 8.360 nan 0.000 0.270 24 K N 3.283 123.761 120.400 0.130 0.000 2.362 24 K HA -0.093 4.228 4.320 0.000 0.000 0.261 24 K C -0.130 176.545 176.600 0.125 0.000 1.195 24 K CA 0.705 57.080 56.287 0.147 0.000 1.233 24 K CB -0.289 32.248 32.500 0.062 0.000 0.795 24 K HN 0.361 nan 8.250 nan 0.000 0.498 25 L N 3.751 125.076 121.223 0.171 0.000 2.282 25 L HA 0.154 4.494 4.340 0.000 0.000 0.288 25 L C 0.326 177.288 176.870 0.154 0.000 1.033 25 L CA -0.787 54.111 54.840 0.096 0.000 0.807 25 L CB 1.218 43.288 42.059 0.019 0.000 1.209 25 L HN 0.485 nan 8.230 nan 0.000 0.423 26 D N 3.465 123.921 120.400 0.093 0.000 2.416 26 D HA 0.463 5.103 4.640 0.000 0.000 0.240 26 D C -0.590 175.759 176.300 0.081 0.000 1.250 26 D CA 0.274 54.329 54.000 0.092 0.000 0.967 26 D CB 0.525 41.353 40.800 0.047 0.000 1.059 26 D HN 0.567 nan 8.370 nan 0.000 0.512 27 A N 3.523 126.418 122.820 0.124 0.000 2.488 27 A HA 0.384 4.704 4.320 0.000 0.000 0.295 27 A C -0.039 177.603 177.584 0.095 0.000 1.045 27 A CA -0.885 51.189 52.037 0.062 0.000 0.703 27 A CB 0.950 19.949 19.000 -0.001 0.000 1.271 27 A HN 0.462 nan 8.150 nan 0.000 0.400 28 E N 2.347 122.583 120.200 0.060 0.000 2.521 28 E HA 0.009 4.359 4.350 0.000 0.000 0.269 28 E C -1.514 175.128 176.600 0.069 0.000 1.182 28 E CA -0.560 55.880 56.400 0.065 0.000 1.053 28 E CB -0.110 29.608 29.700 0.031 0.000 1.013 28 E HN 0.482 nan 8.360 nan 0.000 0.470 29 P HA -0.254 nan 4.420 nan 0.000 0.234 29 P C 0.808 178.096 177.300 -0.020 0.000 0.905 29 P CA 1.642 64.777 63.100 0.057 0.000 1.088 29 P CB -0.083 31.640 31.700 0.038 0.000 0.681 30 G N -2.088 106.696 108.800 -0.026 0.000 3.440 30 G HA2 0.349 4.309 3.960 0.000 0.000 0.263 30 G HA3 0.349 4.309 3.960 0.000 0.000 0.263 30 G C 0.724 175.593 174.900 -0.052 0.000 1.236 30 G CA 0.512 45.580 45.100 -0.055 0.000 0.927 30 G HN 0.547 nan 8.290 nan 0.000 0.530 31 A N 0.374 123.167 122.820 -0.044 0.000 2.974 31 A HA 0.511 4.831 4.320 0.000 0.000 0.295 31 A C 0.814 178.369 177.584 -0.048 0.000 1.068 31 A CA 0.913 52.928 52.037 -0.036 0.000 1.333 31 A CB -0.222 18.763 19.000 -0.026 0.000 1.196 31 A HN 0.384 nan 8.150 nan 0.000 0.597 32 T N -1.595 112.932 114.554 -0.044 0.000 3.012 32 T HA 0.516 4.866 4.350 0.000 0.000 0.330 32 T C -1.032 173.642 174.700 -0.044 0.000 1.321 32 T CA 0.194 62.265 62.100 -0.048 0.000 1.067 32 T CB 1.314 70.160 68.868 -0.037 0.000 1.235 32 T HN 1.613 nan 8.240 nan 0.000 0.479 33 V N 0.021 119.904 119.914 -0.051 0.000 2.876 33 V HA 0.833 4.953 4.120 0.000 0.000 0.312 33 V C -0.764 175.306 176.094 -0.040 0.000 1.085 33 V CA -0.944 61.330 62.300 -0.044 0.000 0.945 33 V CB 2.144 33.936 31.823 -0.052 0.000 1.017 33 V HN 0.938 nan 8.190 nan 0.000 0.428 34 E N 3.215 123.398 120.200 -0.029 0.000 2.151 34 E HA 0.444 4.794 4.350 0.000 0.000 0.275 34 E C -1.130 175.456 176.600 -0.023 0.000 0.936 34 E CA -0.836 55.549 56.400 -0.025 0.000 0.777 34 E CB 1.678 31.368 29.700 -0.016 0.000 1.108 34 E HN 0.745 nan 8.360 nan 0.000 0.401 35 L N 8.028 129.236 121.223 -0.025 0.000 2.512 35 L HA 0.190 4.530 4.340 0.000 0.000 0.247 35 L C -1.591 175.273 176.870 -0.009 0.000 1.204 35 L CA -1.521 53.306 54.840 -0.021 0.000 1.153 35 L CB 0.280 42.319 42.059 -0.032 0.000 1.415 35 L HN 0.537 nan 8.230 nan 0.000 0.406 36 P HA -0.156 nan 4.420 nan 0.000 0.216 36 P C 0.799 178.102 177.300 0.006 0.000 1.150 36 P CA 0.914 64.014 63.100 0.001 0.000 0.843 36 P CB -0.134 31.567 31.700 0.001 0.000 0.787 37 V N -0.329 119.589 119.914 0.007 0.000 2.506 37 V HA 0.206 4.326 4.120 0.000 0.000 0.296 37 V C 0.167 176.271 176.094 0.016 0.000 1.004 37 V CA 0.275 62.583 62.300 0.014 0.000 1.150 37 V CB -1.244 30.589 31.823 0.017 0.000 0.911 37 V HN 0.102 nan 8.190 nan 0.000 0.476 38 L N 4.897 126.132 121.223 0.019 0.000 2.845 38 L HA 0.628 4.968 4.340 0.000 0.000 0.256 38 L C -1.854 175.031 176.870 0.024 0.000 0.968 38 L CA -0.620 54.233 54.840 0.021 0.000 0.944 38 L CB 1.849 43.918 42.059 0.016 0.000 1.494 38 L HN 0.603 nan 8.230 nan 0.000 0.419 39 L N 3.918 125.157 121.223 0.028 0.000 2.415 39 L HA 0.697 5.037 4.340 0.000 0.000 0.256 39 L C -0.352 176.547 176.870 0.049 0.000 1.010 39 L CA -0.863 53.997 54.840 0.034 0.000 0.826 39 L CB 1.540 43.617 42.059 0.031 0.000 1.405 39 L HN 0.732 nan 8.230 nan 0.000 0.410 40 L N 0.237 121.497 121.223 0.062 0.000 0.587 40 L HA -0.036 4.304 4.340 0.000 0.000 0.356 40 L C 0.152 177.089 176.870 0.111 0.000 0.981 40 L CA 1.033 55.931 54.840 0.097 0.000 1.223 40 L CB -1.409 40.737 42.059 0.144 0.000 0.020 40 L HN 1.033 nan 8.230 nan 0.000 0.091 41 G N -1.124 107.761 108.800 0.143 0.000 2.673 41 G HA2 0.551 4.511 3.960 0.000 0.000 0.292 41 G HA3 0.551 4.511 3.960 0.000 0.000 0.292 41 G C 0.615 175.600 174.900 0.142 0.000 1.450 41 G CA 0.102 45.285 45.100 0.137 0.000 0.837 41 G HN 1.160 nan 8.290 nan 0.000 0.505 42 G N -0.481 108.402 108.800 0.139 0.000 2.516 42 G HA2 -0.002 3.958 3.960 0.000 0.000 0.221 42 G HA3 -0.002 3.958 3.960 0.000 0.000 0.221 42 G C 0.597 175.460 174.900 -0.062 0.000 1.107 42 G CA 0.889 46.008 45.100 0.032 0.000 0.747 42 G HN 0.450 nan 8.290 nan 0.000 0.567 43 E N 0.365 120.553 120.200 -0.020 0.000 2.651 43 E HA 0.191 4.541 4.350 0.000 0.000 0.213 43 E C -0.110 176.475 176.600 -0.025 0.000 1.028 43 E CA -0.418 55.963 56.400 -0.032 0.000 1.183 43 E CB -0.009 29.683 29.700 -0.013 0.000 1.188 43 E HN 0.398 nan 8.360 nan 0.000 0.444 44 K N -0.217 120.165 120.400 -0.031 0.000 4.868 44 K HA -0.146 4.174 4.320 0.000 0.000 0.324 44 K C 0.474 177.080 176.600 0.009 0.000 0.971 44 K CA 0.609 56.888 56.287 -0.013 0.000 1.034 44 K CB -1.573 30.913 32.500 -0.025 0.000 1.672 44 K HN 0.123 nan 8.250 nan 0.000 0.426 45 T N -0.290 114.282 114.554 0.030 0.000 2.983 45 T HA 0.073 4.423 4.350 0.000 0.000 0.250 45 T C 1.202 175.920 174.700 0.031 0.000 1.037 45 T CA 0.433 62.552 62.100 0.032 0.000 1.142 45 T CB 0.219 69.113 68.868 0.043 0.000 0.876 45 T HN 0.479 nan 8.240 nan 0.000 0.455 46 V N 1.610 121.548 119.914 0.040 0.000 3.914 46 V HA -0.211 3.909 4.120 0.000 0.000 0.544 46 V C -0.643 175.469 176.094 0.029 0.000 0.973 46 V CA 1.094 63.415 62.300 0.036 0.000 2.144 46 V CB -0.009 31.829 31.823 0.026 0.000 2.448 46 V HN 0.651 nan 8.190 nan 0.000 0.526 47 V N 0.273 120.203 119.914 0.025 0.000 2.558 47 V HA 0.717 4.837 4.120 0.000 0.000 0.261 47 V C 1.156 177.260 176.094 0.017 0.000 0.958 47 V CA 0.480 62.792 62.300 0.021 0.000 0.852 47 V CB 0.208 32.044 31.823 0.022 0.000 1.067 47 V HN 1.979 nan 8.190 nan 0.000 0.468 48 G N 4.039 112.848 108.800 0.014 0.000 2.805 48 G HA2 -0.276 3.684 3.960 0.000 0.000 0.227 48 G HA3 -0.276 3.684 3.960 0.000 0.000 0.227 48 G C 0.677 175.584 174.900 0.011 0.000 1.143 48 G CA 2.048 47.155 45.100 0.012 0.000 0.759 48 G HN 1.092 nan 8.290 nan 0.000 0.634 49 T N -3.008 111.553 114.554 0.011 0.000 2.940 49 T HA 0.597 4.947 4.350 0.000 0.000 0.288 49 T C -1.508 173.199 174.700 0.012 0.000 1.045 49 T CA -1.319 60.787 62.100 0.011 0.000 1.018 49 T CB 2.171 71.045 68.868 0.009 0.000 1.151 49 T HN -0.079 nan 8.240 nan 0.000 0.529 50 P HA -0.238 nan 4.420 nan 0.000 0.223 50 P C 0.739 178.048 177.300 0.015 0.000 1.073 50 P CA 1.291 64.399 63.100 0.013 0.000 1.008 50 P CB -0.297 31.411 31.700 0.012 0.000 0.760 51 V N -2.309 117.614 119.914 0.015 0.000 3.613 51 V HA 0.216 4.336 4.120 0.000 0.000 0.283 51 V C 1.374 177.478 176.094 0.016 0.000 1.052 51 V CA -0.126 62.183 62.300 0.016 0.000 0.937 51 V CB 0.994 32.826 31.823 0.014 0.000 1.241 51 V HN -0.150 nan 8.190 nan 0.000 0.429 52 V N -1.567 118.356 119.914 0.016 0.000 3.548 52 V HA 0.205 4.325 4.120 0.000 0.000 0.279 52 V C 1.199 177.300 176.094 0.013 0.000 1.446 52 V CA 1.339 63.648 62.300 0.016 0.000 1.023 52 V CB -0.248 31.586 31.823 0.019 0.000 0.820 52 V HN 1.015 nan 8.190 nan 0.000 0.438 53 E N -0.209 119.998 120.200 0.012 0.000 4.724 53 E HA -0.306 4.044 4.350 0.000 0.000 0.169 53 E C 1.507 178.112 176.600 0.008 0.000 1.223 53 E CA 1.478 57.884 56.400 0.009 0.000 2.386 53 E CB -1.851 27.854 29.700 0.009 0.000 1.790 53 E HN 0.621 nan 8.360 nan 0.000 0.449 54 G N 0.951 109.756 108.800 0.009 0.000 2.603 54 G HA2 0.374 4.334 3.960 0.000 0.000 0.214 54 G HA3 0.374 4.334 3.960 0.000 0.000 0.214 54 G C 0.663 175.568 174.900 0.008 0.000 1.140 54 G CA 0.659 45.764 45.100 0.008 0.000 0.800 54 G HN 0.554 nan 8.290 nan 0.000 0.533 55 A N 0.205 123.032 122.820 0.011 0.000 2.433 55 A HA 0.551 4.871 4.320 0.000 0.000 0.250 55 A C 0.590 178.178 177.584 0.007 0.000 1.113 55 A CA 0.920 52.964 52.037 0.011 0.000 0.794 55 A CB 0.026 19.036 19.000 0.016 0.000 1.067 55 A HN 1.455 nan 8.150 nan 0.000 0.510 56 S N -2.030 113.673 115.700 0.006 0.000 2.679 56 S HA 0.329 4.799 4.470 0.000 0.000 0.326 56 S C -1.176 173.423 174.600 -0.003 0.000 0.851 56 S CA -0.123 58.078 58.200 0.000 0.000 0.787 56 S CB -0.069 63.130 63.200 -0.001 0.000 1.027 56 S HN 2.051 nan 8.310 nan 0.000 0.496 57 V N 3.724 123.634 119.914 -0.008 0.000 2.448 57 V HA 0.741 4.861 4.120 0.000 0.000 0.295 57 V C -0.170 175.910 176.094 -0.023 0.000 1.025 57 V CA -0.395 61.897 62.300 -0.013 0.000 0.859 57 V CB 1.494 33.309 31.823 -0.013 0.000 0.988 57 V HN 0.984 nan 8.190 nan 0.000 0.431 58 V N 5.850 125.750 119.914 -0.023 0.000 2.881 58 V HA 0.788 4.908 4.120 0.000 0.000 0.303 58 V C 0.551 176.619 176.094 -0.042 0.000 1.070 58 V CA 0.432 62.714 62.300 -0.030 0.000 1.074 58 V CB 1.376 33.184 31.823 -0.025 0.000 1.012 58 V HN 1.274 nan 8.190 nan 0.000 0.482 59 A N 3.104 125.892 122.820 -0.053 0.000 2.513 59 A HA 0.454 4.774 4.320 0.000 0.000 0.285 59 A C -0.569 176.969 177.584 -0.078 0.000 1.047 59 A CA -0.572 51.423 52.037 -0.069 0.000 0.864 59 A CB 0.801 19.748 19.000 -0.088 0.000 1.373 59 A HN 0.815 nan 8.150 nan 0.000 0.403 60 E N 1.936 122.092 120.200 -0.073 0.000 2.344 60 E HA 0.297 4.647 4.350 0.000 0.000 0.270 60 E C -0.526 176.009 176.600 -0.108 0.000 1.021 60 E CA -0.188 56.165 56.400 -0.078 0.000 0.887 60 E CB 1.167 30.830 29.700 -0.062 0.000 0.997 60 E HN 0.704 nan 8.360 nan 0.000 0.429 61 V N 8.040 127.876 119.914 -0.131 0.000 2.338 61 V HA 0.001 4.121 4.120 0.000 0.000 0.255 61 V C 1.210 177.198 176.094 -0.177 0.000 1.082 61 V CA -0.355 61.828 62.300 -0.194 0.000 0.951 61 V CB 0.225 31.887 31.823 -0.268 0.000 1.102 61 V HN 0.852 nan 8.190 nan 0.000 0.489 62 L N 5.933 127.062 121.223 -0.156 0.000 2.197 62 L HA 0.063 4.403 4.340 0.000 0.000 0.215 62 L C 1.291 178.096 176.870 -0.108 0.000 1.095 62 L CA 2.166 56.938 54.840 -0.114 0.000 0.764 62 L CB -1.626 40.369 42.059 -0.107 0.000 0.897 62 L HN 0.970 nan 8.230 nan 0.000 0.436 63 G N -1.645 107.047 108.800 -0.181 0.000 2.302 63 G HA2 0.102 4.062 3.960 0.000 0.000 0.264 63 G HA3 0.102 4.062 3.960 0.000 0.000 0.264 63 G C -1.079 173.751 174.900 -0.118 0.000 1.335 63 G CA -0.268 44.760 45.100 -0.119 0.000 0.982 63 G HN 0.510 nan 8.290 nan 0.000 0.473 64 H N -2.296 116.783 119.070 0.015 0.000 3.005 64 H HA 0.676 5.232 4.556 0.000 0.000 0.311 64 H C 0.142 175.611 175.328 0.235 0.000 1.366 64 H CA -0.759 55.354 56.048 0.108 0.000 1.210 64 H CB 1.357 31.170 29.762 0.085 0.000 1.894 64 H HN 2.033 nan 8.280 nan 0.000 0.520 65 G N 0.697 109.828 108.800 0.552 0.000 2.704 65 G HA2 0.422 4.382 3.960 0.000 0.000 0.118 65 G HA3 0.422 4.382 3.960 0.000 0.000 0.118 65 G C -1.460 173.341 174.900 -0.165 0.000 1.197 65 G CA -1.113 44.086 45.100 0.165 0.000 1.152 65 G HN 0.579 nan 8.290 nan 0.000 0.571 66 R N -0.741 119.580 120.500 -0.298 0.000 2.778 66 R HA 0.662 5.002 4.340 0.000 0.000 0.277 66 R C -0.032 175.948 176.300 -0.534 0.000 0.977 66 R CA 0.026 55.872 56.100 -0.424 0.000 0.950 66 R CB 2.044 32.206 30.300 -0.230 0.000 1.165 66 R HN 0.772 nan 8.270 nan 0.000 0.474 67 G N 0.860 109.375 108.800 -0.475 0.000 2.453 67 G HA2 0.379 4.339 3.960 0.000 0.000 0.323 67 G HA3 0.379 4.339 3.960 0.000 0.000 0.323 67 G C -0.987 173.809 174.900 -0.172 0.000 1.198 67 G CA -0.764 44.143 45.100 -0.322 0.000 0.959 67 G HN 0.320 nan 8.290 nan 0.000 0.482 68 K N 0.485 120.825 120.400 -0.099 0.000 2.454 68 K HA -0.177 4.143 4.320 0.000 0.000 0.261 68 K C 0.829 177.394 176.600 -0.059 0.000 1.053 68 K CA 0.445 56.696 56.287 -0.060 0.000 1.159 68 K CB 0.124 32.607 32.500 -0.029 0.000 0.786 68 K HN 0.565 nan 8.250 nan 0.000 0.485 69 K N 4.758 125.126 120.400 -0.053 0.000 2.419 69 K HA 0.023 4.343 4.320 0.000 0.000 0.282 69 K C -0.156 176.439 176.600 -0.009 0.000 1.056 69 K CA 0.038 56.301 56.287 -0.041 0.000 1.035 69 K CB 0.155 32.634 32.500 -0.035 0.000 0.921 69 K HN 0.539 nan 8.250 nan 0.000 0.472 70 I N 5.758 126.338 120.570 0.017 0.000 2.428 70 I HA 0.093 4.263 4.170 0.000 0.000 0.289 70 I C -0.430 175.715 176.117 0.047 0.000 1.019 70 I CA -0.721 60.603 61.300 0.040 0.000 1.351 70 I CB 0.780 38.826 38.000 0.077 0.000 1.412 70 I HN 0.600 nan 8.210 nan 0.000 0.513 71 L N 8.128 129.366 121.223 0.025 0.000 2.283 71 L HA 0.308 4.648 4.340 0.000 0.000 0.281 71 L C -0.337 176.538 176.870 0.008 0.000 1.033 71 L CA -0.791 54.059 54.840 0.016 0.000 0.848 71 L CB 1.061 43.121 42.059 0.003 0.000 1.226 71 L HN 0.343 nan 8.230 nan 0.000 0.429 72 V N 0.943 120.862 119.914 0.009 0.000 2.461 72 V HA 0.711 4.831 4.120 0.000 0.000 0.275 72 V C 0.336 176.418 176.094 -0.020 0.000 1.047 72 V CA -0.298 61.995 62.300 -0.011 0.000 0.955 72 V CB 1.101 32.907 31.823 -0.028 0.000 0.988 72 V HN 0.758 nan 8.190 nan 0.000 0.471 73 S N 3.791 119.475 115.700 -0.026 0.000 2.647 73 S HA 0.650 5.120 4.470 0.000 0.000 0.300 73 S C -0.776 173.800 174.600 -0.040 0.000 1.129 73 S CA -1.025 57.155 58.200 -0.035 0.000 1.029 73 S CB 1.444 64.627 63.200 -0.030 0.000 1.007 73 S HN 0.836 nan 8.310 nan 0.000 0.484 74 K N 1.872 122.220 120.400 -0.087 0.000 2.118 74 K HA 0.678 4.998 4.320 0.000 0.000 0.254 74 K C -1.451 175.080 176.600 -0.116 0.000 0.961 74 K CA -0.727 55.480 56.287 -0.133 0.000 0.876 74 K CB 1.514 33.855 32.500 -0.265 0.000 1.077 74 K HN 0.699 nan 8.250 nan 0.000 0.440 75 F N 1.555 121.357 119.950 -0.247 0.000 2.722 75 F HA 0.275 4.802 4.527 0.000 0.000 0.336 75 F C -1.583 174.164 175.800 -0.089 0.000 1.216 75 F CA -0.675 57.211 58.000 -0.191 0.000 1.065 75 F CB 1.232 40.170 39.000 -0.103 0.000 1.325 75 F HN 0.273 nan 8.300 nan 0.000 0.524 76 K N 5.362 125.386 120.400 -0.627 0.000 2.235 76 K HA 0.752 5.072 4.320 0.000 0.000 0.266 76 K C 0.038 176.136 176.600 -0.836 0.000 0.980 76 K CA -0.771 55.239 56.287 -0.463 0.000 0.849 76 K CB 1.829 34.325 32.500 -0.008 0.000 1.098 76 K HN 0.731 nan 8.250 nan 0.000 0.445 77 A N 2.682 125.097 122.820 -0.675 0.000 2.455 77 A HA 0.023 4.343 4.320 0.000 0.000 0.244 77 A C -0.132 177.329 177.584 -0.206 0.000 1.099 77 A CA 0.000 51.779 52.037 -0.432 0.000 0.786 77 A CB -0.152 18.805 19.000 -0.071 0.000 1.051 77 A HN 0.881 nan 8.150 nan 0.000 0.508 78 K N -1.288 119.068 120.400 -0.074 0.000 3.491 78 K HA -0.139 4.181 4.320 0.000 0.000 0.271 78 K C 0.119 176.689 176.600 -0.049 0.000 0.852 78 K CA 0.786 57.057 56.287 -0.027 0.000 0.651 78 K CB -1.321 31.174 32.500 -0.008 0.000 1.568 78 K HN 0.939 nan 8.250 nan 0.000 0.452 79 V N -0.656 119.217 119.914 -0.068 0.000 3.799 79 V HA -0.069 4.051 4.120 0.000 0.000 0.274 79 V C -0.603 175.477 176.094 -0.023 0.000 1.719 79 V CA 0.226 62.495 62.300 -0.052 0.000 1.171 79 V CB 0.309 32.089 31.823 -0.071 0.000 0.963 79 V HN 0.553 nan 8.190 nan 0.000 0.383 80 Q N 0.235 120.027 119.800 -0.013 0.000 2.493 80 Q HA -0.240 4.100 4.340 0.000 0.000 0.278 80 Q C -0.337 175.732 176.000 0.114 0.000 1.216 80 Q CA 1.377 57.211 55.803 0.052 0.000 0.875 80 Q CB -2.383 26.384 28.738 0.048 0.000 1.262 80 Q HN 0.897 nan 8.270 nan 0.000 0.468 81 Y N 0.524 120.753 120.300 -0.119 0.000 2.841 81 Y HA 0.438 4.988 4.550 0.000 0.000 0.329 81 Y C 0.036 175.927 175.900 -0.015 0.000 1.062 81 Y CA -1.176 56.874 58.100 -0.084 0.000 1.281 81 Y CB 0.470 38.852 38.460 -0.131 0.000 1.147 81 Y HN -0.054 nan 8.280 nan 0.000 0.521 82 R N 4.298 124.862 120.500 0.106 0.000 2.288 82 R HA 0.432 4.772 4.340 0.000 0.000 0.326 82 R C -1.243 175.037 176.300 -0.034 0.000 0.959 82 R CA -0.655 55.468 56.100 0.039 0.000 0.834 82 R CB 0.784 31.163 30.300 0.132 0.000 1.157 82 R HN 0.452 nan 8.270 nan 0.000 0.470 83 R N 1.981 122.385 120.500 -0.161 0.000 2.483 83 R HA 0.332 4.672 4.340 0.000 0.000 0.303 83 R C -0.866 175.392 176.300 -0.071 0.000 0.987 83 R CA -0.704 55.334 56.100 -0.103 0.000 0.881 83 R CB 1.682 31.886 30.300 -0.160 0.000 1.177 83 R HN 0.423 nan 8.270 nan 0.000 0.451 84 K N 2.407 122.793 120.400 -0.025 0.000 2.274 84 K HA 0.420 4.740 4.320 0.000 0.000 0.262 84 K C -0.825 175.773 176.600 -0.004 0.000 0.961 84 K CA -0.629 55.648 56.287 -0.016 0.000 0.833 84 K CB 1.146 33.641 32.500 -0.009 0.000 1.102 84 K HN 0.195 nan 8.250 nan 0.000 0.436 85 K N 1.486 121.885 120.400 -0.002 0.000 2.375 85 K HA 0.511 4.831 4.320 0.000 0.000 0.249 85 K C -1.135 175.482 176.600 0.028 0.000 0.942 85 K CA -0.614 55.681 56.287 0.014 0.000 0.806 85 K CB 2.053 34.560 32.500 0.011 0.000 1.227 85 K HN 0.636 nan 8.250 nan 0.000 0.430 86 G N 2.098 110.922 108.800 0.040 0.000 2.468 86 G HA2 0.342 4.302 3.960 0.000 0.000 0.315 86 G HA3 0.342 4.302 3.960 0.000 0.000 0.315 86 G C -1.514 173.439 174.900 0.088 0.000 1.203 86 G CA -0.197 44.931 45.100 0.046 0.000 0.962 86 G HN 0.631 nan 8.290 nan 0.000 0.476 87 H N 2.092 121.150 119.070 -0.019 0.000 2.539 87 H HA 0.562 5.118 4.556 0.000 0.000 0.332 87 H C -0.102 175.207 175.328 -0.032 0.000 1.031 87 H CA -0.700 55.335 56.048 -0.022 0.000 1.206 87 H CB 0.900 30.653 29.762 -0.016 0.000 1.446 87 H HN 0.380 nan 8.280 nan 0.000 0.496 88 R N 4.288 124.539 120.500 -0.414 0.000 2.388 88 R HA 0.199 4.539 4.340 0.000 0.000 0.314 88 R C -0.642 175.358 176.300 -0.501 0.000 0.959 88 R CA -1.023 54.867 56.100 -0.351 0.000 0.851 88 R CB 1.542 31.713 30.300 -0.214 0.000 1.168 88 R HN 0.571 nan 8.270 nan 0.000 0.472 89 Q N 3.448 122.986 119.800 -0.436 0.000 2.297 89 Q HA 0.187 4.527 4.340 0.000 0.000 0.267 89 Q C -2.233 173.626 176.000 -0.236 0.000 1.006 89 Q CA -1.539 54.082 55.803 -0.303 0.000 0.896 89 Q CB 1.240 29.915 28.738 -0.104 0.000 1.186 89 Q HN 0.276 nan 8.270 nan 0.000 0.392 90 P HA 0.115 nan 4.420 nan 0.000 0.285 90 P C -0.951 176.383 177.300 0.057 0.000 1.259 90 P CA -0.078 62.962 63.100 -0.099 0.000 0.794 90 P CB 0.500 32.163 31.700 -0.060 0.000 0.940 91 Y N -0.287 120.023 120.300 0.016 0.000 3.300 91 Y HA 0.858 5.408 4.550 0.000 0.000 0.297 91 Y C -0.577 175.393 175.900 0.116 0.000 1.747 91 Y CA -1.620 56.509 58.100 0.048 0.000 0.937 91 Y CB -0.646 37.835 38.460 0.035 0.000 1.377 91 Y HN 0.320 nan 8.280 nan 0.000 0.662 92 T N -1.520 113.088 114.554 0.091 0.000 3.867 92 T HA 0.230 4.580 4.350 0.000 0.000 0.308 92 T C -1.428 173.058 174.700 -0.357 0.000 0.716 92 T CA -0.699 61.356 62.100 -0.073 0.000 1.031 92 T CB -0.137 68.729 68.868 -0.004 0.000 1.062 92 T HN 0.519 nan 8.240 nan 0.000 0.482 93 E N 2.927 122.836 120.200 -0.485 0.000 2.168 93 E HA 0.168 4.518 4.350 0.000 0.000 0.254 93 E C 0.002 176.435 176.600 -0.279 0.000 1.228 93 E CA 0.049 56.202 56.400 -0.412 0.000 0.956 93 E CB 0.326 29.823 29.700 -0.338 0.000 1.031 93 E HN 0.536 nan 8.360 nan 0.000 0.441 94 L N 3.460 124.536 121.223 -0.244 0.000 2.375 94 L HA 0.496 4.836 4.340 0.000 0.000 0.268 94 L C -0.175 176.606 176.870 -0.148 0.000 1.058 94 L CA -0.831 53.892 54.840 -0.195 0.000 0.803 94 L CB 1.077 43.016 42.059 -0.200 0.000 1.212 94 L HN 0.448 nan 8.230 nan 0.000 0.451 95 L N 3.597 124.747 121.223 -0.121 0.000 2.406 95 L HA 0.416 4.756 4.340 0.000 0.000 0.270 95 L C -0.713 176.112 176.870 -0.075 0.000 0.982 95 L CA -0.730 54.057 54.840 -0.089 0.000 0.843 95 L CB 1.350 43.363 42.059 -0.077 0.000 1.225 95 L HN 0.401 nan 8.230 nan 0.000 0.412 96 I N 5.398 125.929 120.570 -0.065 0.000 2.517 96 I HA 0.117 4.287 4.170 0.000 0.000 0.285 96 I C 0.796 176.890 176.117 -0.038 0.000 1.106 96 I CA 0.290 61.558 61.300 -0.052 0.000 1.402 96 I CB 0.787 38.761 38.000 -0.044 0.000 1.399 96 I HN 0.719 nan 8.210 nan 0.000 0.535 97 K N 5.754 126.133 120.400 -0.035 0.000 4.047 97 K HA 0.206 4.526 4.320 0.000 0.000 0.172 97 K C 0.346 176.936 176.600 -0.016 0.000 1.146 97 K CA -0.142 56.129 56.287 -0.026 0.000 1.760 97 K CB -0.118 32.365 32.500 -0.028 0.000 2.442 97 K HN 0.658 nan 8.250 nan 0.000 0.539 98 E N 1.766 121.957 120.200 -0.014 0.000 2.349 98 E HA 0.162 4.512 4.350 0.000 0.000 0.262 98 E C 0.077 176.674 176.600 -0.005 0.000 1.088 98 E CA -0.264 56.132 56.400 -0.007 0.000 0.899 98 E CB 0.624 30.320 29.700 -0.006 0.000 1.044 98 E HN 0.158 nan 8.360 nan 0.000 0.420 99 I N 1.635 122.206 120.570 0.002 0.000 3.731 99 I HA 0.085 4.255 4.170 0.000 0.000 0.341 99 I C 0.297 176.419 176.117 0.009 0.000 1.532 99 I CA -0.545 60.759 61.300 0.007 0.000 1.163 99 I CB -1.368 36.642 38.000 0.018 0.000 1.339 99 I HN 0.564 nan 8.210 nan 0.000 0.449 100 R N 1.202 121.704 120.500 0.004 0.000 2.816 100 R HA 0.342 4.682 4.340 0.000 0.000 0.344 100 R C 0.384 176.687 176.300 0.006 0.000 1.065 100 R CA 0.134 56.237 56.100 0.004 0.000 0.995 100 R CB -0.712 29.589 30.300 0.001 0.000 0.984 100 R HN 0.307 nan 8.270 nan 0.000 0.435 101 G N 0.000 108.806 108.800 0.010 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.107 45.100 0.012 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925