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 3f1f_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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 F N 2.208 122.164 119.950 0.011 0.000 2.629 2 F HA 0.320 4.847 4.527 0.000 0.000 0.369 2 F C 0.872 176.682 175.800 0.016 0.000 1.125 2 F CA 1.082 59.091 58.000 0.015 0.000 1.330 2 F CB 0.608 39.616 39.000 0.013 0.000 1.071 2 F HN 0.672 nan 8.300 nan 0.000 0.595 3 A N 5.525 128.481 122.820 0.227 0.000 2.466 3 A HA 0.518 4.838 4.320 0.000 0.000 0.284 3 A C -1.129 176.538 177.584 0.139 0.000 1.049 3 A CA -0.695 51.425 52.037 0.139 0.000 0.760 3 A CB 0.560 19.606 19.000 0.077 0.000 1.274 3 A HN 0.453 nan 8.150 nan 0.000 0.412 4 I N 3.608 124.245 120.570 0.111 0.000 2.308 4 I HA 0.224 4.394 4.170 0.000 0.000 0.293 4 I C 0.382 176.532 176.117 0.055 0.000 1.078 4 I CA -0.028 61.324 61.300 0.086 0.000 1.292 4 I CB 0.735 38.764 38.000 0.049 0.000 1.423 4 I HN 0.430 nan 8.210 nan 0.000 0.493 5 V N 8.280 128.235 119.914 0.068 0.000 2.532 5 V HA 0.497 4.617 4.120 0.000 0.000 0.295 5 V C -0.015 176.071 176.094 -0.013 0.000 1.041 5 V CA -0.660 61.668 62.300 0.045 0.000 0.926 5 V CB 1.820 33.691 31.823 0.080 0.000 0.992 5 V HN 0.857 nan 8.190 nan 0.000 0.457 6 K N 3.759 124.136 120.400 -0.038 0.000 2.138 6 K HA 0.811 5.131 4.320 0.000 0.000 0.263 6 K C -0.713 175.855 176.600 -0.053 0.000 0.965 6 K CA -0.379 55.848 56.287 -0.101 0.000 0.868 6 K CB 1.950 34.400 32.500 -0.083 0.000 1.083 6 K HN 0.766 nan 8.250 nan 0.000 0.443 7 T N 0.437 114.942 114.554 -0.081 0.000 2.907 7 T HA 0.371 4.721 4.350 0.000 0.000 0.344 7 T C 0.146 174.865 174.700 0.032 0.000 1.675 7 T CA 0.236 62.346 62.100 0.015 0.000 1.076 7 T CB 0.881 69.809 68.868 0.100 0.000 1.483 7 T HN 1.167 nan 8.240 nan 0.000 0.487 8 G N 1.208 110.040 108.800 0.053 0.000 2.269 8 G HA2 0.074 4.034 3.960 0.000 0.000 0.277 8 G HA3 0.074 4.034 3.960 0.000 0.000 0.277 8 G C 1.450 176.371 174.900 0.035 0.000 1.008 8 G CA 1.463 46.602 45.100 0.065 0.000 0.774 8 G HN 2.356 nan 8.290 nan 0.000 0.511 9 G N -1.991 106.804 108.800 -0.009 0.000 2.137 9 G HA2 -0.171 3.789 3.960 0.000 0.000 0.237 9 G HA3 -0.171 3.789 3.960 0.000 0.000 0.237 9 G C 0.034 174.889 174.900 -0.075 0.000 1.002 9 G CA 1.105 46.187 45.100 -0.029 0.000 0.702 9 G HN 1.211 nan 8.290 nan 0.000 0.515 10 K N -0.346 119.952 120.400 -0.170 0.000 2.525 10 K HA 0.425 4.745 4.320 0.000 0.000 0.254 10 K C -0.201 175.962 176.600 -0.728 0.000 0.934 10 K CA -0.679 55.404 56.287 -0.341 0.000 0.802 10 K CB 1.672 34.041 32.500 -0.219 0.000 1.295 10 K HN 0.259 nan 8.250 nan 0.000 0.433 11 Q N 2.174 121.639 119.800 -0.557 0.000 2.261 11 Q HA 0.383 4.723 4.340 0.000 0.000 0.252 11 Q C -1.099 174.554 176.000 -0.578 0.000 0.915 11 Q CA -0.352 55.160 55.803 -0.485 0.000 0.915 11 Q CB 0.768 29.388 28.738 -0.197 0.000 1.204 11 Q HN 0.404 nan 8.270 nan 0.000 0.421 12 Y N -0.546 119.772 120.300 0.030 0.000 2.534 12 Y HA 0.415 4.965 4.550 -0.000 0.000 0.345 12 Y C -0.278 175.659 175.900 0.061 0.000 1.031 12 Y CA -1.635 56.490 58.100 0.041 0.000 1.022 12 Y CB 0.869 39.349 38.460 0.033 0.000 1.292 12 Y HN 0.593 nan 8.280 nan 0.000 0.459 13 R N 0.123 120.775 120.500 0.254 0.000 2.574 13 R HA 0.863 5.203 4.340 0.000 0.000 0.266 13 R C -1.562 174.849 176.300 0.186 0.000 1.157 13 R CA -0.697 55.550 56.100 0.243 0.000 1.187 13 R CB 0.376 30.911 30.300 0.392 0.000 1.179 13 R HN 0.443 nan 8.270 nan 0.000 0.600 14 V N 0.367 120.354 119.914 0.122 0.000 2.817 14 V HA 0.285 4.405 4.120 0.000 0.000 0.303 14 V C -0.923 175.126 176.094 -0.075 0.000 1.151 14 V CA -0.960 61.357 62.300 0.029 0.000 0.929 14 V CB 1.992 33.841 31.823 0.043 0.000 1.030 14 V HN 0.806 nan 8.190 nan 0.000 0.427 15 E N 4.797 124.920 120.200 -0.130 0.000 2.283 15 E HA 0.374 4.724 4.350 0.000 0.000 0.271 15 E C -2.523 174.015 176.600 -0.104 0.000 1.031 15 E CA -2.233 54.054 56.400 -0.188 0.000 0.868 15 E CB 1.261 30.830 29.700 -0.217 0.000 1.094 15 E HN 0.377 nan 8.360 nan 0.000 0.401 16 P HA 0.014 nan 4.420 nan 0.000 0.258 16 P C 0.126 177.396 177.300 -0.051 0.000 1.214 16 P CA 0.509 63.575 63.100 -0.058 0.000 0.872 16 P CB -0.371 31.296 31.700 -0.055 0.000 0.890 17 G N 4.052 112.829 108.800 -0.038 0.000 3.445 17 G HA2 0.130 4.090 3.960 0.000 0.000 0.634 17 G HA3 0.130 4.090 3.960 0.000 0.000 0.634 17 G C -0.853 174.025 174.900 -0.037 0.000 0.909 17 G CA -0.187 44.894 45.100 -0.031 0.000 0.740 17 G HN 0.848 nan 8.290 nan 0.000 0.441 18 L N -0.713 120.492 121.223 -0.031 0.000 3.028 18 L HA 0.709 5.049 4.340 0.000 0.000 0.244 18 L C -0.810 176.044 176.870 -0.028 0.000 0.986 18 L CA -1.511 53.309 54.840 -0.032 0.000 1.031 18 L CB 0.464 42.497 42.059 -0.044 0.000 1.502 18 L HN 0.639 nan 8.230 nan 0.000 0.414 19 K N 1.653 122.037 120.400 -0.027 0.000 2.218 19 K HA 0.773 5.093 4.320 0.000 0.000 0.276 19 K C -0.850 175.724 176.600 -0.043 0.000 1.022 19 K CA -0.466 55.807 56.287 -0.024 0.000 0.946 19 K CB 1.459 33.951 32.500 -0.013 0.000 1.000 19 K HN 0.541 nan 8.250 nan 0.000 0.468 20 L N 1.959 123.153 121.223 -0.049 0.000 2.493 20 L HA 0.361 4.701 4.340 0.000 0.000 0.265 20 L C -1.474 175.343 176.870 -0.088 0.000 0.954 20 L CA -0.453 54.328 54.840 -0.099 0.000 0.844 20 L CB 1.942 43.923 42.059 -0.131 0.000 1.302 20 L HN 0.513 nan 8.230 nan 0.000 0.405 21 R N 3.580 124.005 120.500 -0.126 0.000 2.297 21 R HA 0.824 5.164 4.340 0.000 0.000 0.308 21 R C -1.087 175.129 176.300 -0.141 0.000 1.029 21 R CA -0.592 55.464 56.100 -0.073 0.000 0.929 21 R CB 1.669 31.844 30.300 -0.209 0.000 1.046 21 R HN 0.482 nan 8.270 nan 0.000 0.461 22 V N 1.602 121.513 119.914 -0.005 0.000 3.078 22 V HA 0.154 4.274 4.120 0.000 0.000 0.311 22 V C -0.407 175.749 176.094 0.104 0.000 1.138 22 V CA -1.072 61.234 62.300 0.010 0.000 1.007 22 V CB 2.339 34.189 31.823 0.045 0.000 1.045 22 V HN 0.662 nan 8.190 nan 0.000 0.432 23 E N 2.689 122.969 120.200 0.133 0.000 2.608 23 E HA -0.039 4.311 4.350 0.000 0.000 0.259 23 E C 0.271 176.914 176.600 0.072 0.000 0.951 23 E CA 0.503 56.973 56.400 0.117 0.000 0.945 23 E CB 0.245 30.013 29.700 0.115 0.000 0.916 23 E HN 0.547 nan 8.360 nan 0.000 0.477 24 K N 3.661 124.095 120.400 0.056 0.000 2.600 24 K HA -0.085 4.235 4.320 0.000 0.000 0.280 24 K C -0.855 175.728 176.600 -0.028 0.000 0.971 24 K CA 0.458 56.730 56.287 -0.026 0.000 1.053 24 K CB 0.236 32.737 32.500 0.002 0.000 0.856 24 K HN 0.512 nan 8.250 nan 0.000 0.495 25 L N 2.772 123.937 121.223 -0.095 0.000 2.401 25 L HA 0.195 4.535 4.340 0.000 0.000 0.266 25 L C -0.741 176.143 176.870 0.023 0.000 0.991 25 L CA -0.947 53.873 54.840 -0.033 0.000 0.818 25 L CB 1.971 44.006 42.059 -0.040 0.000 1.321 25 L HN 0.711 nan 8.230 nan 0.000 0.413 26 D N 2.716 123.146 120.400 0.050 0.000 2.374 26 D HA 0.582 5.222 4.640 0.000 0.000 0.240 26 D C -0.669 175.676 176.300 0.075 0.000 1.229 26 D CA 0.536 54.582 54.000 0.077 0.000 0.895 26 D CB 0.765 41.594 40.800 0.050 0.000 1.046 26 D HN 0.628 nan 8.370 nan 0.000 0.498 27 A N 3.315 126.208 122.820 0.120 0.000 2.586 27 A HA 0.363 4.683 4.320 0.000 0.000 0.291 27 A C -0.146 177.504 177.584 0.110 0.000 1.062 27 A CA -0.811 51.283 52.037 0.095 0.000 0.666 27 A CB 0.758 19.803 19.000 0.075 0.000 1.281 27 A HN 0.403 nan 8.150 nan 0.000 0.421 28 E N 0.962 121.197 120.200 0.058 0.000 2.468 28 E HA 0.043 4.393 4.350 0.000 0.000 0.263 28 E C -1.218 175.410 176.600 0.046 0.000 1.192 28 E CA -0.704 55.712 56.400 0.026 0.000 1.016 28 E CB 0.497 30.206 29.700 0.015 0.000 0.980 28 E HN 0.464 nan 8.360 nan 0.000 0.467 29 P HA -0.109 nan 4.420 nan 0.000 0.220 29 P C 0.579 177.900 177.300 0.034 0.000 1.148 29 P CA 1.365 64.458 63.100 -0.012 0.000 0.803 29 P CB 0.303 31.972 31.700 -0.052 0.000 0.782 30 G N -1.879 106.936 108.800 0.024 0.000 4.385 30 G HA2 0.473 4.433 3.960 0.000 0.000 0.283 30 G HA3 0.473 4.433 3.960 0.000 0.000 0.283 30 G C 0.507 175.419 174.900 0.020 0.000 1.020 30 G CA 0.431 45.544 45.100 0.022 0.000 0.790 30 G HN 0.428 nan 8.290 nan 0.000 0.420 31 A N 0.161 122.996 122.820 0.026 0.000 2.398 31 A HA 0.786 5.106 4.320 0.000 0.000 0.264 31 A C 0.352 177.948 177.584 0.020 0.000 1.564 31 A CA 0.303 52.352 52.037 0.021 0.000 0.828 31 A CB 0.241 19.255 19.000 0.023 0.000 1.444 31 A HN 0.245 nan 8.150 nan 0.000 0.565 32 T N -0.585 113.980 114.554 0.018 0.000 2.916 32 T HA 0.555 4.905 4.350 0.000 0.000 0.298 32 T C -0.946 173.764 174.700 0.017 0.000 1.031 32 T CA 0.008 62.117 62.100 0.016 0.000 0.993 32 T CB 1.259 70.134 68.868 0.012 0.000 1.045 32 T HN 1.399 nan 8.240 nan 0.000 0.454 33 V N 0.406 120.331 119.914 0.017 0.000 2.925 33 V HA 0.715 4.835 4.120 0.000 0.000 0.311 33 V C -0.571 175.534 176.094 0.019 0.000 1.104 33 V CA -1.079 61.232 62.300 0.018 0.000 0.954 33 V CB 2.089 33.924 31.823 0.021 0.000 1.022 33 V HN 0.869 nan 8.190 nan 0.000 0.427 34 E N 2.401 122.612 120.200 0.018 0.000 2.249 34 E HA 0.443 4.793 4.350 0.000 0.000 0.280 34 E C -1.092 175.522 176.600 0.023 0.000 1.016 34 E CA -0.875 55.536 56.400 0.019 0.000 0.830 34 E CB 1.559 31.269 29.700 0.016 0.000 1.081 34 E HN 0.629 nan 8.360 nan 0.000 0.395 35 L N 7.147 128.386 121.223 0.027 0.000 2.657 35 L HA 0.178 4.518 4.340 0.000 0.000 0.239 35 L C -1.651 175.234 176.870 0.024 0.000 1.215 35 L CA -1.817 53.041 54.840 0.030 0.000 1.161 35 L CB -0.034 42.051 42.059 0.043 0.000 1.436 35 L HN 0.481 nan 8.230 nan 0.000 0.414 36 P HA -0.159 nan 4.420 nan 0.000 0.219 36 P C 0.775 178.083 177.300 0.014 0.000 1.144 36 P CA 0.822 63.931 63.100 0.016 0.000 0.806 36 P CB -0.161 31.547 31.700 0.013 0.000 0.771 37 V N -0.847 119.076 119.914 0.014 0.000 2.442 37 V HA 0.187 4.307 4.120 0.000 0.000 0.272 37 V C 0.174 176.277 176.094 0.014 0.000 0.989 37 V CA 0.290 62.596 62.300 0.010 0.000 1.123 37 V CB -1.256 30.571 31.823 0.007 0.000 1.008 37 V HN -0.013 nan 8.190 nan 0.000 0.469 38 L N 5.629 126.860 121.223 0.013 0.000 2.545 38 L HA 0.618 4.958 4.340 0.000 0.000 0.258 38 L C -1.642 175.237 176.870 0.016 0.000 0.942 38 L CA -0.629 54.223 54.840 0.020 0.000 0.855 38 L CB 2.159 44.234 42.059 0.026 0.000 1.374 38 L HN 0.481 nan 8.230 nan 0.000 0.411 39 L N 5.613 126.848 121.223 0.020 0.000 2.410 39 L HA 0.736 5.076 4.340 0.000 0.000 0.270 39 L C 0.043 176.930 176.870 0.028 0.000 0.983 39 L CA -0.635 54.215 54.840 0.017 0.000 0.822 39 L CB 1.135 43.197 42.059 0.005 0.000 1.285 39 L HN 0.789 nan 8.230 nan 0.000 0.409 40 L N 1.343 122.581 121.223 0.025 0.000 2.839 40 L HA 0.109 4.449 4.340 0.000 0.000 0.341 40 L C 0.224 177.122 176.870 0.048 0.000 1.023 40 L CA 0.474 55.333 54.840 0.033 0.000 1.212 40 L CB -1.165 40.914 42.059 0.033 0.000 1.008 40 L HN 0.951 nan 8.230 nan 0.000 0.430 41 G N -1.825 107.011 108.800 0.059 0.000 2.559 41 G HA2 0.530 4.490 3.960 0.000 0.000 0.291 41 G HA3 0.530 4.490 3.960 0.000 0.000 0.291 41 G C 0.295 175.253 174.900 0.097 0.000 1.424 41 G CA -0.031 45.114 45.100 0.074 0.000 0.786 41 G HN 1.178 nan 8.290 nan 0.000 0.485 42 G N -1.060 107.806 108.800 0.110 0.000 2.744 42 G HA2 0.221 4.181 3.960 0.000 0.000 0.211 42 G HA3 0.221 4.181 3.960 0.000 0.000 0.211 42 G C 0.626 175.571 174.900 0.075 0.000 1.143 42 G CA 0.682 45.856 45.100 0.124 0.000 0.788 42 G HN 0.403 nan 8.290 nan 0.000 0.534 43 E N 0.580 120.812 120.200 0.053 0.000 2.496 43 E HA 0.259 4.609 4.350 0.000 0.000 0.202 43 E C -0.211 176.406 176.600 0.029 0.000 1.021 43 E CA -0.464 55.958 56.400 0.036 0.000 1.015 43 E CB -0.344 29.373 29.700 0.028 0.000 1.102 43 E HN 0.378 nan 8.360 nan 0.000 0.452 44 K N -0.643 119.775 120.400 0.031 0.000 6.536 44 K HA -0.113 4.207 4.320 0.000 0.000 0.703 44 K C -0.783 175.827 176.600 0.018 0.000 1.892 44 K CA 0.848 57.147 56.287 0.020 0.000 1.651 44 K CB -1.706 30.802 32.500 0.013 0.000 1.852 44 K HN 0.078 nan 8.250 nan 0.000 0.324 45 T N 0.337 114.902 114.554 0.017 0.000 3.734 45 T HA 0.258 4.608 4.350 0.000 0.000 0.238 45 T C 0.077 174.783 174.700 0.011 0.000 1.205 45 T CA -0.348 61.761 62.100 0.015 0.000 1.606 45 T CB 0.117 68.997 68.868 0.020 0.000 0.832 45 T HN 0.487 nan 8.240 nan 0.000 0.655 46 V N 0.326 120.244 119.914 0.005 0.000 2.839 46 V HA -0.042 4.078 4.120 0.000 0.000 0.296 46 V C 1.192 177.288 176.094 0.003 0.000 1.239 46 V CA -0.056 62.245 62.300 0.001 0.000 1.349 46 V CB -0.516 31.306 31.823 -0.001 0.000 0.852 46 V HN 0.500 nan 8.190 nan 0.000 0.504 47 V N 4.800 124.714 119.914 0.001 0.000 3.350 47 V HA 0.318 4.438 4.120 0.000 0.000 0.354 47 V C 2.042 178.136 176.094 -0.000 0.000 1.257 47 V CA 0.452 62.753 62.300 0.002 0.000 1.323 47 V CB -1.600 30.223 31.823 0.001 0.000 1.201 47 V HN 1.515 nan 8.190 nan 0.000 0.447 48 G N 2.301 111.101 108.800 -0.001 0.000 2.730 48 G HA2 -0.428 3.532 3.960 0.000 0.000 0.531 48 G HA3 -0.428 3.532 3.960 0.000 0.000 0.531 48 G C 0.804 175.703 174.900 -0.002 0.000 1.112 48 G CA 1.359 46.459 45.100 -0.001 0.000 0.868 48 G HN 0.964 nan 8.290 nan 0.000 0.740 49 T N 0.503 115.056 114.554 -0.002 0.000 2.905 49 T HA 0.309 4.659 4.350 0.000 0.000 0.299 49 T C -0.562 174.136 174.700 -0.003 0.000 1.024 49 T CA 0.063 62.161 62.100 -0.002 0.000 1.151 49 T CB 0.912 69.779 68.868 -0.001 0.000 0.987 49 T HN 0.351 nan 8.240 nan 0.000 0.535 50 P HA -0.206 nan 4.420 nan 0.000 0.230 50 P C 0.500 177.797 177.300 -0.005 0.000 1.124 50 P CA 1.100 64.196 63.100 -0.007 0.000 0.985 50 P CB -0.182 31.514 31.700 -0.008 0.000 0.774 51 V N -1.101 118.811 119.914 -0.003 0.000 2.617 51 V HA 0.191 4.311 4.120 0.000 0.000 0.298 51 V C 0.529 176.625 176.094 0.002 0.000 1.048 51 V CA -1.016 61.284 62.300 -0.001 0.000 0.964 51 V CB 1.814 33.636 31.823 -0.000 0.000 1.004 51 V HN -0.107 nan 8.190 nan 0.000 0.466 52 V N 3.628 123.545 119.914 0.005 0.000 2.493 52 V HA 0.046 4.166 4.120 0.000 0.000 0.292 52 V C 1.368 177.466 176.094 0.006 0.000 1.016 52 V CA 0.449 62.753 62.300 0.006 0.000 1.097 52 V CB 0.442 32.271 31.823 0.010 0.000 0.947 52 V HN 1.028 nan 8.190 nan 0.000 0.479 53 E N 4.792 124.995 120.200 0.005 0.000 2.455 53 E HA 0.068 4.418 4.350 0.000 0.000 0.202 53 E C 0.856 177.459 176.600 0.006 0.000 1.045 53 E CA 0.838 57.240 56.400 0.005 0.000 0.872 53 E CB 0.090 29.793 29.700 0.004 0.000 0.792 53 E HN 0.921 nan 8.360 nan 0.000 0.542 54 G N -0.024 108.780 108.800 0.007 0.000 2.160 54 G HA2 0.583 4.543 3.960 0.000 0.000 0.288 54 G HA3 0.583 4.543 3.960 0.000 0.000 0.288 54 G C -1.273 173.633 174.900 0.009 0.000 1.335 54 G CA 0.125 45.230 45.100 0.008 0.000 1.249 54 G HN 0.191 nan 8.290 nan 0.000 0.614 55 A N 1.012 123.838 122.820 0.010 0.000 2.489 55 A HA 0.992 5.312 4.320 0.000 0.000 0.293 55 A C -0.415 177.177 177.584 0.014 0.000 1.004 55 A CA 0.063 52.107 52.037 0.013 0.000 0.626 55 A CB 1.016 20.024 19.000 0.015 0.000 1.345 55 A HN 2.395 nan 8.150 nan 0.000 0.447 56 S N -1.096 114.613 115.700 0.016 0.000 2.567 56 S HA 0.746 5.216 4.470 0.000 0.000 0.270 56 S C -1.518 173.093 174.600 0.019 0.000 1.152 56 S CA -0.128 58.082 58.200 0.017 0.000 0.835 56 S CB 0.992 64.201 63.200 0.014 0.000 1.115 56 S HN 2.351 nan 8.310 nan 0.000 0.459 57 V N 1.561 121.488 119.914 0.021 0.000 2.638 57 V HA 0.795 4.915 4.120 0.000 0.000 0.306 57 V C -1.186 174.920 176.094 0.020 0.000 1.052 57 V CA -0.458 61.855 62.300 0.022 0.000 0.885 57 V CB 1.562 33.403 31.823 0.030 0.000 0.999 57 V HN 1.000 nan 8.190 nan 0.000 0.424 58 V N 6.418 126.341 119.914 0.015 0.000 2.472 58 V HA 0.959 5.079 4.120 0.000 0.000 0.290 58 V C 0.397 176.498 176.094 0.012 0.000 1.037 58 V CA 0.399 62.707 62.300 0.013 0.000 0.908 58 V CB 1.511 33.340 31.823 0.010 0.000 0.985 58 V HN 1.297 nan 8.190 nan 0.000 0.454 59 A N 3.888 126.716 122.820 0.013 0.000 2.572 59 A HA 0.729 5.049 4.320 0.000 0.000 0.295 59 A C -0.892 176.698 177.584 0.011 0.000 1.072 59 A CA -0.647 51.397 52.037 0.011 0.000 0.691 59 A CB 1.628 20.637 19.000 0.014 0.000 1.291 59 A HN 0.764 nan 8.150 nan 0.000 0.404 60 E N 0.969 121.174 120.200 0.008 0.000 2.197 60 E HA 0.461 4.811 4.350 0.000 0.000 0.281 60 E C -0.356 176.250 176.600 0.011 0.000 0.995 60 E CA -0.688 55.718 56.400 0.010 0.000 0.808 60 E CB 1.218 30.923 29.700 0.008 0.000 1.093 60 E HN 0.750 nan 8.360 nan 0.000 0.394 61 V N 4.514 124.437 119.914 0.016 0.000 2.359 61 V HA 0.019 4.139 4.120 0.000 0.000 0.248 61 V C 1.097 177.207 176.094 0.027 0.000 1.091 61 V CA -0.233 62.077 62.300 0.017 0.000 1.103 61 V CB 0.154 32.000 31.823 0.038 0.000 1.176 61 V HN 0.725 nan 8.190 nan 0.000 0.488 62 L N 4.226 125.459 121.223 0.016 0.000 2.450 62 L HA 0.437 4.777 4.340 0.000 0.000 0.224 62 L C 1.061 177.948 176.870 0.029 0.000 1.149 62 L CA 1.495 56.347 54.840 0.019 0.000 0.816 62 L CB -1.017 41.051 42.059 0.016 0.000 0.932 62 L HN 1.173 nan 8.230 nan 0.000 0.449 63 G N -3.019 105.808 108.800 0.044 0.000 2.333 63 G HA2 0.076 4.036 3.960 0.000 0.000 0.330 63 G HA3 0.076 4.036 3.960 0.000 0.000 0.330 63 G C -1.293 173.639 174.900 0.054 0.000 1.465 63 G CA -0.706 44.445 45.100 0.084 0.000 0.996 63 G HN 0.231 nan 8.290 nan 0.000 0.655 64 H N -0.625 118.343 119.070 -0.170 0.000 2.437 64 H HA 0.833 5.389 4.556 0.000 0.000 0.338 64 H C 0.956 176.011 175.328 -0.455 0.000 1.495 64 H CA 0.363 56.230 56.048 -0.301 0.000 1.453 64 H CB 1.483 31.120 29.762 -0.209 0.000 1.707 64 H HN 1.484 nan 8.280 nan 0.000 0.655 65 G N -0.951 107.506 108.800 -0.570 0.000 2.473 65 G HA2 0.422 4.382 3.960 0.000 0.000 0.298 65 G HA3 0.422 4.382 3.960 0.000 0.000 0.298 65 G C -1.137 173.537 174.900 -0.378 0.000 1.575 65 G CA -1.124 43.648 45.100 -0.547 0.000 0.846 65 G HN 0.709 nan 8.290 nan 0.000 0.585 66 R N -0.326 120.181 120.500 0.012 0.000 2.517 66 R HA 0.861 5.201 4.340 0.000 0.000 0.250 66 R C 0.444 176.925 176.300 0.301 0.000 1.213 66 R CA -0.230 55.951 56.100 0.135 0.000 1.146 66 R CB 0.813 31.141 30.300 0.048 0.000 1.279 66 R HN 0.972 nan 8.270 nan 0.000 0.597 67 G N -0.311 108.582 108.800 0.155 0.000 2.563 67 G HA2 0.328 4.288 3.960 0.000 0.000 0.302 67 G HA3 0.328 4.288 3.960 0.000 0.000 0.302 67 G C -1.183 173.737 174.900 0.033 0.000 1.301 67 G CA -1.149 44.003 45.100 0.087 0.000 0.965 67 G HN 0.397 nan 8.290 nan 0.000 0.480 68 K N 0.726 121.136 120.400 0.017 0.000 2.530 68 K HA -0.045 4.275 4.320 0.000 0.000 0.280 68 K C 0.504 177.115 176.600 0.017 0.000 1.004 68 K CA 0.480 56.776 56.287 0.014 0.000 1.071 68 K CB 0.647 33.150 32.500 0.005 0.000 0.876 68 K HN 0.494 nan 8.250 nan 0.000 0.487 69 K N 3.489 123.900 120.400 0.017 0.000 2.401 69 K HA 0.117 4.437 4.320 0.000 0.000 0.278 69 K C -0.398 176.227 176.600 0.042 0.000 1.018 69 K CA -0.031 56.271 56.287 0.024 0.000 0.981 69 K CB 0.428 32.939 32.500 0.018 0.000 0.933 69 K HN 0.379 nan 8.250 nan 0.000 0.477 70 I N 4.522 125.138 120.570 0.075 0.000 2.562 70 I HA 0.220 4.390 4.170 0.000 0.000 0.301 70 I C -0.764 175.395 176.117 0.071 0.000 1.003 70 I CA -1.226 60.118 61.300 0.074 0.000 1.127 70 I CB 1.588 39.648 38.000 0.100 0.000 1.304 70 I HN 0.407 nan 8.210 nan 0.000 0.446 71 L N 6.179 127.428 121.223 0.043 0.000 2.287 71 L HA 0.264 4.604 4.340 0.000 0.000 0.280 71 L C -0.030 176.855 176.870 0.025 0.000 1.055 71 L CA -0.551 54.309 54.840 0.033 0.000 0.863 71 L CB 0.845 42.914 42.059 0.017 0.000 1.245 71 L HN 0.373 nan 8.230 nan 0.000 0.432 72 V N 0.432 120.362 119.914 0.027 0.000 2.450 72 V HA 0.434 4.554 4.120 0.000 0.000 0.281 72 V C 0.547 176.646 176.094 0.007 0.000 1.019 72 V CA 0.026 62.331 62.300 0.008 0.000 1.062 72 V CB 0.921 32.738 31.823 -0.010 0.000 0.979 72 V HN 0.746 nan 8.190 nan 0.000 0.477 73 S N 5.070 120.775 115.700 0.008 0.000 2.746 73 S HA 0.439 4.909 4.470 0.000 0.000 0.273 73 S C -0.381 174.232 174.600 0.022 0.000 1.172 73 S CA -0.902 57.301 58.200 0.004 0.000 1.116 73 S CB 0.490 63.691 63.200 0.001 0.000 1.057 73 S HN 0.885 nan 8.310 nan 0.000 0.483 74 K N 2.933 123.334 120.400 0.002 0.000 2.144 74 K HA 0.466 4.786 4.320 0.000 0.000 0.270 74 K C -0.993 175.635 176.600 0.047 0.000 1.005 74 K CA -0.499 55.805 56.287 0.029 0.000 0.932 74 K CB 1.119 33.633 32.500 0.024 0.000 1.021 74 K HN 0.611 nan 8.250 nan 0.000 0.462 75 F N 1.919 121.848 119.950 -0.035 0.000 2.787 75 F HA 0.272 4.799 4.527 -0.000 0.000 0.340 75 F C -1.279 174.579 175.800 0.098 0.000 1.232 75 F CA -0.741 57.247 58.000 -0.021 0.000 1.051 75 F CB 1.261 40.248 39.000 -0.022 0.000 1.330 75 F HN 0.271 nan 8.300 nan 0.000 0.522 76 K N 5.378 125.529 120.400 -0.416 0.000 2.240 76 K HA 0.728 5.048 4.320 0.000 0.000 0.271 76 K C 0.025 176.166 176.600 -0.764 0.000 1.018 76 K CA -0.665 55.380 56.287 -0.404 0.000 0.874 76 K CB 1.733 34.231 32.500 -0.004 0.000 1.098 76 K HN 0.704 nan 8.250 nan 0.000 0.458 77 A N 2.541 124.937 122.820 -0.707 0.000 2.346 77 A HA 0.085 4.405 4.320 0.000 0.000 0.255 77 A C 0.609 178.085 177.584 -0.179 0.000 1.113 77 A CA 0.413 52.173 52.037 -0.461 0.000 0.798 77 A CB -0.078 18.838 19.000 -0.139 0.000 1.073 77 A HN 0.946 nan 8.150 nan 0.000 0.502 78 K N -2.874 117.497 120.400 -0.048 0.000 3.184 78 K HA -0.201 4.119 4.320 0.000 0.000 0.301 78 K C -0.367 176.223 176.600 -0.016 0.000 1.170 78 K CA 1.947 58.228 56.287 -0.011 0.000 0.897 78 K CB -2.181 30.311 32.500 -0.014 0.000 1.218 78 K HN 0.694 nan 8.250 nan 0.000 0.441 79 V N 1.100 120.996 119.914 -0.031 0.000 3.157 79 V HA 0.033 4.153 4.120 0.000 0.000 0.361 79 V C -0.270 175.850 176.094 0.043 0.000 1.421 79 V CA -0.010 62.283 62.300 -0.010 0.000 1.213 79 V CB 0.516 32.310 31.823 -0.047 0.000 1.164 79 V HN 0.484 nan 8.190 nan 0.000 0.559 80 Q N -0.874 118.964 119.800 0.064 0.000 2.368 80 Q HA -0.284 4.056 4.340 0.000 0.000 0.352 80 Q C -0.430 175.657 176.000 0.145 0.000 1.301 80 Q CA 1.432 57.300 55.803 0.108 0.000 1.059 80 Q CB -2.581 26.208 28.738 0.085 0.000 1.281 80 Q HN 0.871 nan 8.270 nan 0.000 0.406 81 Y N 0.288 120.574 120.300 -0.023 0.000 2.478 81 Y HA 0.611 5.161 4.550 0.000 0.000 0.329 81 Y C -0.465 175.462 175.900 0.045 0.000 0.967 81 Y CA -1.390 56.698 58.100 -0.020 0.000 1.255 81 Y CB 0.849 39.262 38.460 -0.078 0.000 1.103 81 Y HN 0.172 nan 8.280 nan 0.000 0.497 82 R N 4.491 124.810 120.500 -0.301 0.000 2.686 82 R HA 0.638 4.978 4.340 0.000 0.000 0.286 82 R C -1.330 174.759 176.300 -0.352 0.000 0.969 82 R CA -0.933 55.024 56.100 -0.237 0.000 0.898 82 R CB 1.520 31.821 30.300 0.003 0.000 1.183 82 R HN 0.532 nan 8.270 nan 0.000 0.456 83 R N 1.550 121.871 120.500 -0.299 0.000 2.564 83 R HA 0.355 4.695 4.340 0.000 0.000 0.284 83 R C -1.193 175.053 176.300 -0.090 0.000 1.031 83 R CA -0.823 55.159 56.100 -0.196 0.000 0.904 83 R CB 2.226 32.390 30.300 -0.227 0.000 1.199 83 R HN 0.567 nan 8.270 nan 0.000 0.443 84 K N 2.921 123.292 120.400 -0.049 0.000 2.572 84 K HA 0.332 4.652 4.320 0.000 0.000 0.244 84 K C -0.953 175.645 176.600 -0.002 0.000 0.965 84 K CA -0.373 55.901 56.287 -0.022 0.000 0.943 84 K CB 0.968 33.456 32.500 -0.019 0.000 1.154 84 K HN 0.357 nan 8.250 nan 0.000 0.447 85 K N 1.870 122.276 120.400 0.010 0.000 2.159 85 K HA 0.359 4.679 4.320 0.000 0.000 0.266 85 K C -0.120 176.510 176.600 0.050 0.000 0.975 85 K CA -0.803 55.503 56.287 0.032 0.000 0.865 85 K CB 1.858 34.382 32.500 0.040 0.000 1.087 85 K HN 0.722 nan 8.250 nan 0.000 0.446 86 G N 1.340 110.175 108.800 0.057 0.000 2.377 86 G HA2 0.258 4.218 3.960 0.000 0.000 0.299 86 G HA3 0.258 4.218 3.960 0.000 0.000 0.299 86 G C -1.310 173.664 174.900 0.123 0.000 1.150 86 G CA -0.048 45.094 45.100 0.070 0.000 0.847 86 G HN 0.724 nan 8.290 nan 0.000 0.501 87 H N 0.727 119.806 119.070 0.016 0.000 3.181 87 H HA 0.564 5.120 4.556 0.000 0.000 0.331 87 H C -0.408 174.935 175.328 0.025 0.000 0.988 87 H CA -0.919 55.142 56.048 0.021 0.000 1.449 87 H CB 0.852 30.626 29.762 0.021 0.000 1.749 87 H HN 0.613 nan 8.280 nan 0.000 0.501 88 R N 3.103 123.384 120.500 -0.365 0.000 2.494 88 R HA 0.378 4.718 4.340 0.000 0.000 0.305 88 R C -0.957 175.098 176.300 -0.408 0.000 0.959 88 R CA -1.028 54.914 56.100 -0.264 0.000 0.864 88 R CB 1.422 31.664 30.300 -0.098 0.000 1.159 88 R HN 0.539 nan 8.270 nan 0.000 0.446 89 Q N 4.129 123.792 119.800 -0.230 0.000 2.290 89 Q HA 0.408 4.747 4.340 0.000 0.000 0.259 89 Q C -2.085 173.957 176.000 0.069 0.000 0.941 89 Q CA -2.423 53.320 55.803 -0.100 0.000 0.912 89 Q CB 1.456 30.236 28.738 0.071 0.000 1.244 89 Q HN 0.522 nan 8.270 nan 0.000 0.441 90 P HA 0.050 nan 4.420 nan 0.000 0.272 90 P C -1.458 175.960 177.300 0.196 0.000 1.223 90 P CA 0.339 63.499 63.100 0.100 0.000 0.784 90 P CB 0.330 32.055 31.700 0.042 0.000 0.923 91 Y N -2.058 118.230 120.300 -0.021 0.000 2.871 91 Y HA 0.728 5.278 4.550 0.000 0.000 0.331 91 Y C -1.247 174.575 175.900 -0.130 0.000 1.378 91 Y CA -0.992 57.074 58.100 -0.056 0.000 1.079 91 Y CB 0.691 39.125 38.460 -0.043 0.000 1.441 91 Y HN 0.556 nan 8.280 nan 0.000 0.446 92 T N -1.710 112.763 114.554 -0.134 0.000 2.900 92 T HA 0.514 4.864 4.350 0.000 0.000 0.303 92 T C -1.449 173.251 174.700 -0.001 0.000 1.142 92 T CA -0.963 60.941 62.100 -0.326 0.000 1.007 92 T CB 2.206 70.778 68.868 -0.493 0.000 1.156 92 T HN 0.707 nan 8.240 nan 0.000 0.490 93 E N 1.362 121.542 120.200 -0.034 0.000 2.055 93 E HA 0.417 4.767 4.350 0.000 0.000 0.274 93 E C -0.639 175.964 176.600 0.005 0.000 0.949 93 E CA -0.536 55.895 56.400 0.050 0.000 0.775 93 E CB 0.852 30.598 29.700 0.076 0.000 1.097 93 E HN 0.458 nan 8.360 nan 0.000 0.404 94 L N 4.559 125.782 121.223 -0.000 0.000 2.290 94 L HA 0.342 4.682 4.340 0.000 0.000 0.284 94 L C -0.118 176.750 176.870 -0.005 0.000 1.078 94 L CA -0.454 54.383 54.840 -0.004 0.000 0.815 94 L CB 0.645 42.702 42.059 -0.003 0.000 1.162 94 L HN 0.400 nan 8.230 nan 0.000 0.435 95 L N 4.852 126.074 121.223 -0.001 0.000 2.264 95 L HA 0.404 4.744 4.340 0.000 0.000 0.289 95 L C -0.067 176.801 176.870 -0.003 0.000 1.044 95 L CA -0.787 54.050 54.840 -0.004 0.000 0.807 95 L CB 1.188 43.246 42.059 -0.001 0.000 1.192 95 L HN 0.444 nan 8.230 nan 0.000 0.425 96 I N 4.836 125.401 120.570 -0.008 0.000 2.823 96 I HA 0.202 4.372 4.170 0.000 0.000 0.290 96 I C 0.559 176.671 176.117 -0.007 0.000 1.091 96 I CA 0.246 61.542 61.300 -0.006 0.000 1.365 96 I CB 1.172 39.166 38.000 -0.011 0.000 1.427 96 I HN 0.755 nan 8.210 nan 0.000 0.583 97 K N 1.705 122.102 120.400 -0.005 0.000 2.813 97 K HA 0.225 4.545 4.320 0.000 0.000 0.255 97 K C -0.376 176.221 176.600 -0.005 0.000 2.037 97 K CA -0.512 55.771 56.287 -0.006 0.000 1.111 97 K CB 0.152 32.651 32.500 -0.002 0.000 2.355 97 K HN 0.433 nan 8.250 nan 0.000 0.363 98 E N 3.013 123.213 120.200 -0.001 0.000 2.223 98 E HA 0.084 4.434 4.350 0.000 0.000 0.282 98 E C 0.148 176.750 176.600 0.003 0.000 1.046 98 E CA -0.111 56.289 56.400 0.000 0.000 0.857 98 E CB 0.650 30.352 29.700 0.003 0.000 1.055 98 E HN 0.320 nan 8.360 nan 0.000 0.409 99 I N 1.354 121.925 120.570 0.001 0.000 3.864 99 I HA 0.103 4.273 4.170 0.000 0.000 0.326 99 I C 0.233 176.355 176.117 0.009 0.000 1.444 99 I CA -0.378 60.926 61.300 0.006 0.000 1.195 99 I CB -1.032 36.969 38.000 0.002 0.000 1.124 99 I HN 0.353 nan 8.210 nan 0.000 0.407 100 R N 1.602 122.106 120.500 0.008 0.000 2.526 100 R HA 0.204 4.544 4.340 0.000 0.000 0.319 100 R C 0.511 176.818 176.300 0.011 0.000 0.888 100 R CA 0.423 56.528 56.100 0.008 0.000 1.127 100 R CB -0.532 29.772 30.300 0.007 0.000 0.888 100 R HN 0.329 nan 8.270 nan 0.000 0.410 101 G N 0.000 108.807 108.800 0.012 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 45.109 45.100 0.014 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925