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 3f1h_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 55.295 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 F N 2.217 122.174 119.950 0.011 0.000 2.629 2 F HA 0.317 4.845 4.527 0.000 0.000 0.377 2 F C 0.872 176.682 175.800 0.016 0.000 1.101 2 F CA 1.071 59.080 58.000 0.015 0.000 1.301 2 F CB 0.605 39.613 39.000 0.013 0.000 1.062 2 F HN 0.670 nan 8.300 nan 0.000 0.583 3 A N 5.600 128.555 122.820 0.225 0.000 2.497 3 A HA 0.521 4.841 4.320 0.000 0.000 0.280 3 A C -1.120 176.547 177.584 0.139 0.000 1.065 3 A CA -0.690 51.431 52.037 0.139 0.000 0.781 3 A CB 0.551 19.596 19.000 0.076 0.000 1.289 3 A HN 0.454 nan 8.150 nan 0.000 0.415 4 I N 3.613 124.251 120.570 0.112 0.000 2.308 4 I HA 0.223 4.393 4.170 0.000 0.000 0.293 4 I C 0.373 176.525 176.117 0.057 0.000 1.078 4 I CA -0.029 61.324 61.300 0.088 0.000 1.292 4 I CB 0.742 38.773 38.000 0.050 0.000 1.423 4 I HN 0.427 nan 8.210 nan 0.000 0.493 5 V N 8.284 128.240 119.914 0.071 0.000 2.532 5 V HA 0.500 4.620 4.120 0.000 0.000 0.295 5 V C -0.022 176.068 176.094 -0.006 0.000 1.041 5 V CA -0.663 61.666 62.300 0.049 0.000 0.926 5 V CB 1.825 33.698 31.823 0.083 0.000 0.992 5 V HN 0.855 nan 8.190 nan 0.000 0.457 6 K N 3.762 124.142 120.400 -0.034 0.000 2.138 6 K HA 0.810 5.130 4.320 0.000 0.000 0.263 6 K C -0.714 175.856 176.600 -0.049 0.000 0.965 6 K CA -0.373 55.856 56.287 -0.097 0.000 0.868 6 K CB 1.945 34.396 32.500 -0.080 0.000 1.083 6 K HN 0.768 nan 8.250 nan 0.000 0.443 7 T N 0.463 114.971 114.554 -0.076 0.000 2.907 7 T HA 0.373 4.723 4.350 0.000 0.000 0.344 7 T C 0.151 174.871 174.700 0.034 0.000 1.675 7 T CA 0.239 62.350 62.100 0.019 0.000 1.076 7 T CB 0.889 69.820 68.868 0.106 0.000 1.483 7 T HN 1.165 nan 8.240 nan 0.000 0.487 8 G N 1.189 110.022 108.800 0.055 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 1.452 176.372 174.900 0.034 0.000 1.008 8 G CA 1.460 46.599 45.100 0.065 0.000 0.774 8 G HN 2.357 nan 8.290 nan 0.000 0.511 9 G N -1.995 106.800 108.800 -0.009 0.000 2.137 9 G HA2 -0.170 3.790 3.960 0.000 0.000 0.237 9 G HA3 -0.170 3.790 3.960 0.000 0.000 0.237 9 G C 0.037 174.891 174.900 -0.076 0.000 1.002 9 G CA 1.112 46.194 45.100 -0.030 0.000 0.702 9 G HN 1.212 nan 8.290 nan 0.000 0.515 10 K N -0.373 119.925 120.400 -0.171 0.000 2.525 10 K HA 0.433 4.753 4.320 0.000 0.000 0.254 10 K C -0.223 175.939 176.600 -0.730 0.000 0.934 10 K CA -0.681 55.400 56.287 -0.344 0.000 0.802 10 K CB 1.678 34.041 32.500 -0.229 0.000 1.295 10 K HN 0.254 nan 8.250 nan 0.000 0.433 11 Q N 2.157 121.620 119.800 -0.562 0.000 2.261 11 Q HA 0.391 4.731 4.340 0.000 0.000 0.252 11 Q C -1.117 174.541 176.000 -0.571 0.000 0.915 11 Q CA -0.383 55.130 55.803 -0.483 0.000 0.915 11 Q CB 0.797 29.418 28.738 -0.196 0.000 1.204 11 Q HN 0.408 nan 8.270 nan 0.000 0.421 12 Y N -0.557 119.761 120.300 0.030 0.000 2.534 12 Y HA 0.422 4.972 4.550 0.000 0.000 0.345 12 Y C -0.291 175.646 175.900 0.061 0.000 1.031 12 Y CA -1.644 56.480 58.100 0.041 0.000 1.022 12 Y CB 0.872 39.352 38.460 0.033 0.000 1.292 12 Y HN 0.590 nan 8.280 nan 0.000 0.459 13 R N 0.125 120.778 120.500 0.254 0.000 2.580 13 R HA 0.859 5.199 4.340 0.000 0.000 0.267 13 R C -1.574 174.837 176.300 0.185 0.000 1.125 13 R CA -0.692 55.554 56.100 0.244 0.000 1.188 13 R CB 0.408 30.945 30.300 0.394 0.000 1.155 13 R HN 0.449 nan 8.270 nan 0.000 0.586 14 V N 0.427 120.414 119.914 0.121 0.000 2.817 14 V HA 0.291 4.411 4.120 0.000 0.000 0.303 14 V C -0.901 175.147 176.094 -0.076 0.000 1.151 14 V CA -0.959 61.357 62.300 0.027 0.000 0.929 14 V CB 1.996 33.844 31.823 0.042 0.000 1.030 14 V HN 0.808 nan 8.190 nan 0.000 0.427 15 E N 4.759 124.880 120.200 -0.131 0.000 2.283 15 E HA 0.377 4.727 4.350 0.000 0.000 0.271 15 E C -2.528 174.009 176.600 -0.105 0.000 1.031 15 E CA -2.236 54.051 56.400 -0.189 0.000 0.868 15 E CB 1.268 30.838 29.700 -0.216 0.000 1.094 15 E HN 0.376 nan 8.360 nan 0.000 0.401 16 P HA 0.016 nan 4.420 nan 0.000 0.258 16 P C 0.127 177.397 177.300 -0.051 0.000 1.214 16 P CA 0.499 63.565 63.100 -0.058 0.000 0.872 16 P CB -0.358 31.309 31.700 -0.055 0.000 0.890 17 G N 4.062 112.839 108.800 -0.038 0.000 3.445 17 G HA2 0.127 4.087 3.960 0.000 0.000 0.634 17 G HA3 0.127 4.087 3.960 0.000 0.000 0.634 17 G C -0.842 174.036 174.900 -0.037 0.000 0.909 17 G CA -0.174 44.907 45.100 -0.031 0.000 0.740 17 G HN 0.851 nan 8.290 nan 0.000 0.441 18 L N -0.743 120.462 121.223 -0.031 0.000 3.028 18 L HA 0.707 5.047 4.340 0.000 0.000 0.244 18 L C -0.823 176.030 176.870 -0.029 0.000 0.986 18 L CA -1.510 53.310 54.840 -0.033 0.000 1.031 18 L CB 0.457 42.490 42.059 -0.044 0.000 1.502 18 L HN 0.646 nan 8.230 nan 0.000 0.414 19 K N 1.607 121.990 120.400 -0.027 0.000 2.174 19 K HA 0.778 5.098 4.320 0.000 0.000 0.275 19 K C -0.860 175.714 176.600 -0.043 0.000 1.015 19 K CA -0.478 55.795 56.287 -0.025 0.000 0.933 19 K CB 1.491 33.983 32.500 -0.014 0.000 1.025 19 K HN 0.544 nan 8.250 nan 0.000 0.463 20 L N 1.952 123.145 121.223 -0.050 0.000 2.493 20 L HA 0.366 4.707 4.340 0.000 0.000 0.265 20 L C -1.479 175.337 176.870 -0.090 0.000 0.954 20 L CA -0.452 54.328 54.840 -0.100 0.000 0.844 20 L CB 1.951 43.930 42.059 -0.134 0.000 1.302 20 L HN 0.513 nan 8.230 nan 0.000 0.405 21 R N 3.537 123.962 120.500 -0.126 0.000 2.297 21 R HA 0.831 5.171 4.340 0.000 0.000 0.308 21 R C -1.093 175.123 176.300 -0.140 0.000 1.029 21 R CA -0.597 55.460 56.100 -0.072 0.000 0.929 21 R CB 1.706 31.881 30.300 -0.209 0.000 1.046 21 R HN 0.486 nan 8.270 nan 0.000 0.461 22 V N 1.570 121.482 119.914 -0.004 0.000 3.078 22 V HA 0.157 4.277 4.120 0.000 0.000 0.311 22 V C -0.431 175.726 176.094 0.104 0.000 1.138 22 V CA -1.066 61.240 62.300 0.009 0.000 1.007 22 V CB 2.355 34.202 31.823 0.040 0.000 1.045 22 V HN 0.661 nan 8.190 nan 0.000 0.432 23 E N 2.637 122.917 120.200 0.133 0.000 2.608 23 E HA -0.029 4.321 4.350 0.000 0.000 0.259 23 E C 0.260 176.903 176.600 0.073 0.000 0.951 23 E CA 0.485 56.955 56.400 0.117 0.000 0.945 23 E CB 0.253 30.021 29.700 0.114 0.000 0.916 23 E HN 0.544 nan 8.360 nan 0.000 0.477 24 K N 3.690 124.124 120.400 0.057 0.000 2.600 24 K HA -0.084 4.236 4.320 0.000 0.000 0.280 24 K C -0.865 175.720 176.600 -0.026 0.000 0.971 24 K CA 0.450 56.722 56.287 -0.024 0.000 1.053 24 K CB 0.236 32.738 32.500 0.003 0.000 0.856 24 K HN 0.511 nan 8.250 nan 0.000 0.495 25 L N 2.852 124.020 121.223 -0.092 0.000 2.401 25 L HA 0.192 4.532 4.340 0.000 0.000 0.266 25 L C -0.710 176.175 176.870 0.025 0.000 0.991 25 L CA -0.947 53.874 54.840 -0.031 0.000 0.818 25 L CB 1.951 43.986 42.059 -0.040 0.000 1.321 25 L HN 0.713 nan 8.230 nan 0.000 0.413 26 D N 2.809 123.239 120.400 0.051 0.000 2.359 26 D HA 0.572 5.212 4.640 0.000 0.000 0.250 26 D C -0.653 175.692 176.300 0.075 0.000 1.264 26 D CA 0.546 54.592 54.000 0.077 0.000 0.911 26 D CB 0.747 41.577 40.800 0.050 0.000 1.056 26 D HN 0.626 nan 8.370 nan 0.000 0.499 27 A N 3.335 126.227 122.820 0.121 0.000 2.586 27 A HA 0.362 4.682 4.320 0.000 0.000 0.291 27 A C -0.139 177.512 177.584 0.110 0.000 1.062 27 A CA -0.812 51.282 52.037 0.096 0.000 0.666 27 A CB 0.760 19.805 19.000 0.075 0.000 1.281 27 A HN 0.406 nan 8.150 nan 0.000 0.421 28 E N 0.963 121.198 120.200 0.058 0.000 2.468 28 E HA 0.043 4.393 4.350 0.000 0.000 0.263 28 E C -1.217 175.410 176.600 0.046 0.000 1.192 28 E CA -0.710 55.706 56.400 0.026 0.000 1.016 28 E CB 0.498 30.207 29.700 0.015 0.000 0.980 28 E HN 0.464 nan 8.360 nan 0.000 0.467 29 P HA -0.105 nan 4.420 nan 0.000 0.220 29 P C 0.580 177.901 177.300 0.034 0.000 1.148 29 P CA 1.349 64.441 63.100 -0.012 0.000 0.803 29 P CB 0.307 31.976 31.700 -0.052 0.000 0.782 30 G N -1.865 106.949 108.800 0.024 0.000 4.385 30 G HA2 0.472 4.432 3.960 0.000 0.000 0.283 30 G HA3 0.472 4.432 3.960 0.000 0.000 0.283 30 G C 0.513 175.425 174.900 0.020 0.000 1.020 30 G CA 0.434 45.547 45.100 0.021 0.000 0.790 30 G HN 0.427 nan 8.290 nan 0.000 0.420 31 A N 0.162 122.997 122.820 0.025 0.000 2.311 31 A HA 0.784 5.104 4.320 0.000 0.000 0.272 31 A C 0.343 177.939 177.584 0.020 0.000 1.438 31 A CA 0.301 52.350 52.037 0.021 0.000 0.819 31 A CB 0.243 19.257 19.000 0.023 0.000 1.336 31 A HN 0.240 nan 8.150 nan 0.000 0.528 32 T N -0.580 113.985 114.554 0.018 0.000 2.916 32 T HA 0.556 4.906 4.350 0.000 0.000 0.298 32 T C -0.931 173.779 174.700 0.017 0.000 1.031 32 T CA 0.004 62.114 62.100 0.015 0.000 0.993 32 T CB 1.257 70.132 68.868 0.012 0.000 1.045 32 T HN 1.398 nan 8.240 nan 0.000 0.454 33 V N 0.378 120.302 119.914 0.017 0.000 2.925 33 V HA 0.717 4.837 4.120 0.000 0.000 0.311 33 V C -0.590 175.515 176.094 0.018 0.000 1.104 33 V CA -1.086 61.224 62.300 0.018 0.000 0.954 33 V CB 2.105 33.940 31.823 0.020 0.000 1.022 33 V HN 0.869 nan 8.190 nan 0.000 0.427 34 E N 2.323 122.534 120.200 0.018 0.000 2.266 34 E HA 0.449 4.799 4.350 0.000 0.000 0.277 34 E C -1.115 175.498 176.600 0.023 0.000 1.018 34 E CA -0.880 55.532 56.400 0.019 0.000 0.840 34 E CB 1.571 31.281 29.700 0.016 0.000 1.082 34 E HN 0.629 nan 8.360 nan 0.000 0.395 35 L N 7.121 128.360 121.223 0.027 0.000 2.657 35 L HA 0.181 4.521 4.340 0.000 0.000 0.239 35 L C -1.653 175.232 176.870 0.025 0.000 1.215 35 L CA -1.807 53.051 54.840 0.031 0.000 1.161 35 L CB -0.029 42.056 42.059 0.044 0.000 1.436 35 L HN 0.480 nan 8.230 nan 0.000 0.414 36 P HA -0.157 nan 4.420 nan 0.000 0.219 36 P C 0.780 178.088 177.300 0.015 0.000 1.144 36 P CA 0.813 63.922 63.100 0.016 0.000 0.806 36 P CB -0.151 31.557 31.700 0.013 0.000 0.771 37 V N -0.841 119.082 119.914 0.015 0.000 2.442 37 V HA 0.181 4.301 4.120 0.000 0.000 0.272 37 V C 0.179 176.282 176.094 0.016 0.000 0.989 37 V CA 0.302 62.609 62.300 0.011 0.000 1.123 37 V CB -1.291 30.537 31.823 0.008 0.000 1.008 37 V HN -0.014 nan 8.190 nan 0.000 0.469 38 L N 5.605 126.836 121.223 0.014 0.000 2.545 38 L HA 0.625 4.965 4.340 0.000 0.000 0.258 38 L C -1.639 175.242 176.870 0.017 0.000 0.942 38 L CA -0.639 54.214 54.840 0.021 0.000 0.855 38 L CB 2.175 44.250 42.059 0.026 0.000 1.374 38 L HN 0.477 nan 8.230 nan 0.000 0.411 39 L N 5.619 126.855 121.223 0.021 0.000 2.410 39 L HA 0.734 5.074 4.340 0.000 0.000 0.270 39 L C 0.043 176.930 176.870 0.029 0.000 0.983 39 L CA -0.621 54.230 54.840 0.017 0.000 0.822 39 L CB 1.115 43.178 42.059 0.006 0.000 1.285 39 L HN 0.789 nan 8.230 nan 0.000 0.409 40 L N 1.396 122.635 121.223 0.026 0.000 2.839 40 L HA 0.111 4.452 4.340 0.000 0.000 0.341 40 L C 0.226 177.125 176.870 0.048 0.000 1.023 40 L CA 0.460 55.320 54.840 0.033 0.000 1.212 40 L CB -1.181 40.898 42.059 0.034 0.000 1.008 40 L HN 0.948 nan 8.230 nan 0.000 0.430 41 G N -1.842 106.995 108.800 0.060 0.000 2.506 41 G HA2 0.527 4.487 3.960 0.000 0.000 0.292 41 G HA3 0.527 4.487 3.960 0.000 0.000 0.292 41 G C 0.276 175.234 174.900 0.098 0.000 1.425 41 G CA -0.031 45.114 45.100 0.075 0.000 0.788 41 G HN 1.186 nan 8.290 nan 0.000 0.490 42 G N -1.065 107.802 108.800 0.110 0.000 2.744 42 G HA2 0.228 4.188 3.960 0.000 0.000 0.211 42 G HA3 0.228 4.188 3.960 0.000 0.000 0.211 42 G C 0.625 175.570 174.900 0.075 0.000 1.143 42 G CA 0.682 45.856 45.100 0.124 0.000 0.788 42 G HN 0.405 nan 8.290 nan 0.000 0.534 43 E N 0.585 120.817 120.200 0.053 0.000 2.496 43 E HA 0.257 4.607 4.350 0.000 0.000 0.202 43 E C -0.203 176.414 176.600 0.029 0.000 1.021 43 E CA -0.461 55.960 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 0.379 nan 8.360 nan 0.000 0.452 44 K N -0.648 119.770 120.400 0.031 0.000 6.536 44 K HA -0.111 4.209 4.320 0.000 0.000 0.703 44 K C -0.790 175.820 176.600 0.018 0.000 1.892 44 K CA 0.839 57.138 56.287 0.020 0.000 1.651 44 K CB -1.731 30.777 32.500 0.014 0.000 1.852 44 K HN 0.072 nan 8.250 nan 0.000 0.324 45 T N 0.417 114.981 114.554 0.018 0.000 3.734 45 T HA 0.259 4.609 4.350 0.000 0.000 0.238 45 T C 0.080 174.787 174.700 0.011 0.000 1.205 45 T CA -0.348 61.761 62.100 0.015 0.000 1.606 45 T CB 0.132 69.012 68.868 0.020 0.000 0.832 45 T HN 0.484 nan 8.240 nan 0.000 0.655 46 V N 0.341 120.259 119.914 0.006 0.000 2.839 46 V HA -0.042 4.078 4.120 0.000 0.000 0.296 46 V C 1.175 177.270 176.094 0.003 0.000 1.239 46 V CA -0.052 62.249 62.300 0.002 0.000 1.349 46 V CB -0.514 31.309 31.823 -0.001 0.000 0.852 46 V HN 0.501 nan 8.190 nan 0.000 0.504 47 V N 4.824 124.739 119.914 0.001 0.000 3.350 47 V HA 0.324 4.444 4.120 0.000 0.000 0.354 47 V C 2.032 178.126 176.094 -0.000 0.000 1.257 47 V CA 0.437 62.738 62.300 0.002 0.000 1.323 47 V CB -1.580 30.244 31.823 0.001 0.000 1.201 47 V HN 1.512 nan 8.190 nan 0.000 0.447 48 G N 2.312 111.111 108.800 -0.000 0.000 2.730 48 G HA2 -0.426 3.534 3.960 0.000 0.000 0.531 48 G HA3 -0.426 3.534 3.960 0.000 0.000 0.531 48 G C 0.807 175.705 174.900 -0.002 0.000 1.112 48 G CA 1.348 46.447 45.100 -0.001 0.000 0.868 48 G HN 0.966 nan 8.290 nan 0.000 0.740 49 T N 0.502 115.055 114.554 -0.001 0.000 2.905 49 T HA 0.302 4.652 4.350 0.000 0.000 0.299 49 T C -0.558 174.140 174.700 -0.003 0.000 1.024 49 T CA 0.078 62.177 62.100 -0.002 0.000 1.151 49 T CB 0.882 69.749 68.868 -0.001 0.000 0.987 49 T HN 0.355 nan 8.240 nan 0.000 0.535 50 P HA -0.210 nan 4.420 nan 0.000 0.227 50 P C 0.506 177.803 177.300 -0.005 0.000 1.106 50 P CA 1.121 64.217 63.100 -0.006 0.000 0.998 50 P CB -0.192 31.504 31.700 -0.008 0.000 0.769 51 V N -1.071 118.841 119.914 -0.003 0.000 2.617 51 V HA 0.184 4.304 4.120 0.000 0.000 0.298 51 V C 0.553 176.648 176.094 0.002 0.000 1.048 51 V CA -0.992 61.308 62.300 -0.000 0.000 0.964 51 V CB 1.765 33.589 31.823 0.000 0.000 1.004 51 V HN -0.095 nan 8.190 nan 0.000 0.466 52 V N 3.676 123.593 119.914 0.005 0.000 2.493 52 V HA 0.044 4.164 4.120 0.000 0.000 0.292 52 V C 1.370 177.468 176.094 0.006 0.000 1.016 52 V CA 0.445 62.749 62.300 0.007 0.000 1.097 52 V CB 0.429 32.259 31.823 0.010 0.000 0.947 52 V HN 1.028 nan 8.190 nan 0.000 0.479 53 E N 4.795 124.998 120.200 0.005 0.000 2.455 53 E HA 0.071 4.421 4.350 0.000 0.000 0.202 53 E C 0.852 177.456 176.600 0.006 0.000 1.045 53 E CA 0.832 57.235 56.400 0.005 0.000 0.872 53 E CB 0.089 29.791 29.700 0.004 0.000 0.792 53 E HN 0.924 nan 8.360 nan 0.000 0.542 54 G N -0.031 108.773 108.800 0.007 0.000 2.160 54 G HA2 0.581 4.541 3.960 0.000 0.000 0.288 54 G HA3 0.581 4.541 3.960 0.000 0.000 0.288 54 G C -1.269 173.637 174.900 0.010 0.000 1.335 54 G CA 0.119 45.224 45.100 0.008 0.000 1.249 54 G HN 0.193 nan 8.290 nan 0.000 0.614 55 A N 0.999 123.826 122.820 0.011 0.000 2.489 55 A HA 0.995 5.315 4.320 0.000 0.000 0.293 55 A C -0.410 177.182 177.584 0.014 0.000 1.004 55 A CA 0.075 52.120 52.037 0.013 0.000 0.626 55 A CB 0.990 19.999 19.000 0.015 0.000 1.345 55 A HN 2.421 nan 8.150 nan 0.000 0.447 56 S N -1.142 114.568 115.700 0.016 0.000 2.578 56 S HA 0.738 5.208 4.470 0.000 0.000 0.272 56 S C -1.535 173.076 174.600 0.019 0.000 1.145 56 S CA -0.118 58.092 58.200 0.017 0.000 0.835 56 S CB 0.959 64.168 63.200 0.014 0.000 1.104 56 S HN 2.359 nan 8.310 nan 0.000 0.458 57 V N 1.560 121.487 119.914 0.021 0.000 2.638 57 V HA 0.794 4.914 4.120 0.000 0.000 0.306 57 V C -1.203 174.903 176.094 0.020 0.000 1.052 57 V CA -0.449 61.864 62.300 0.022 0.000 0.885 57 V CB 1.564 33.405 31.823 0.030 0.000 0.999 57 V HN 1.007 nan 8.190 nan 0.000 0.424 58 V N 6.421 126.344 119.914 0.015 0.000 2.472 58 V HA 0.962 5.082 4.120 0.000 0.000 0.290 58 V C 0.394 176.495 176.094 0.012 0.000 1.037 58 V CA 0.402 62.710 62.300 0.013 0.000 0.908 58 V CB 1.507 33.336 31.823 0.010 0.000 0.985 58 V HN 1.299 nan 8.190 nan 0.000 0.454 59 A N 3.901 126.729 122.820 0.013 0.000 2.572 59 A HA 0.734 5.054 4.320 0.000 0.000 0.295 59 A C -0.910 176.680 177.584 0.010 0.000 1.072 59 A CA -0.647 51.396 52.037 0.010 0.000 0.691 59 A CB 1.642 20.650 19.000 0.013 0.000 1.291 59 A HN 0.762 nan 8.150 nan 0.000 0.404 60 E N 0.920 121.125 120.200 0.008 0.000 2.197 60 E HA 0.469 4.819 4.350 0.000 0.000 0.281 60 E C -0.396 176.210 176.600 0.010 0.000 0.995 60 E CA -0.697 55.709 56.400 0.009 0.000 0.808 60 E CB 1.249 30.953 29.700 0.007 0.000 1.093 60 E HN 0.746 nan 8.360 nan 0.000 0.394 61 V N 4.489 124.413 119.914 0.016 0.000 2.341 61 V HA 0.027 4.147 4.120 0.000 0.000 0.248 61 V C 1.088 177.197 176.094 0.026 0.000 1.107 61 V CA -0.248 62.062 62.300 0.016 0.000 1.069 61 V CB 0.182 32.027 31.823 0.037 0.000 1.177 61 V HN 0.724 nan 8.190 nan 0.000 0.492 62 L N 4.219 125.451 121.223 0.015 0.000 2.450 62 L HA 0.442 4.782 4.340 0.000 0.000 0.224 62 L C 1.061 177.947 176.870 0.027 0.000 1.149 62 L CA 1.495 56.346 54.840 0.018 0.000 0.816 62 L CB -1.016 41.051 42.059 0.014 0.000 0.932 62 L HN 1.172 nan 8.230 nan 0.000 0.449 63 G N -3.011 105.815 108.800 0.042 0.000 2.333 63 G HA2 0.071 4.031 3.960 0.000 0.000 0.330 63 G HA3 0.071 4.031 3.960 0.000 0.000 0.330 63 G C -1.282 173.648 174.900 0.050 0.000 1.465 63 G CA -0.711 44.439 45.100 0.082 0.000 0.996 63 G HN 0.229 nan 8.290 nan 0.000 0.655 64 H N -0.618 118.349 119.070 -0.171 0.000 2.437 64 H HA 0.833 5.389 4.556 0.000 0.000 0.338 64 H C 0.961 176.015 175.328 -0.456 0.000 1.495 64 H CA 0.364 56.232 56.048 -0.300 0.000 1.453 64 H CB 1.470 31.107 29.762 -0.208 0.000 1.707 64 H HN 1.500 nan 8.280 nan 0.000 0.655 65 G N -0.969 107.495 108.800 -0.560 0.000 2.442 65 G HA2 0.420 4.380 3.960 0.000 0.000 0.296 65 G HA3 0.420 4.380 3.960 0.000 0.000 0.296 65 G C -1.142 173.538 174.900 -0.365 0.000 1.564 65 G CA -1.116 43.661 45.100 -0.539 0.000 0.828 65 G HN 0.711 nan 8.290 nan 0.000 0.571 66 R N -0.336 120.172 120.500 0.014 0.000 2.527 66 R HA 0.869 5.209 4.340 0.000 0.000 0.243 66 R C 0.437 176.916 176.300 0.297 0.000 1.206 66 R CA -0.243 55.938 56.100 0.136 0.000 1.134 66 R CB 0.850 31.179 30.300 0.049 0.000 1.347 66 R HN 0.996 nan 8.270 nan 0.000 0.580 67 G N -0.326 108.566 108.800 0.153 0.000 2.563 67 G HA2 0.329 4.289 3.960 0.000 0.000 0.302 67 G HA3 0.329 4.289 3.960 0.000 0.000 0.302 67 G C -1.201 173.718 174.900 0.031 0.000 1.301 67 G CA -1.153 43.998 45.100 0.085 0.000 0.965 67 G HN 0.397 nan 8.290 nan 0.000 0.480 68 K N 0.713 121.122 120.400 0.016 0.000 2.530 68 K HA -0.046 4.274 4.320 0.000 0.000 0.280 68 K C 0.494 177.103 176.600 0.016 0.000 1.004 68 K CA 0.475 56.770 56.287 0.013 0.000 1.071 68 K CB 0.640 33.142 32.500 0.005 0.000 0.876 68 K HN 0.488 nan 8.250 nan 0.000 0.487 69 K N 3.577 123.987 120.400 0.016 0.000 2.401 69 K HA 0.102 4.422 4.320 0.000 0.000 0.278 69 K C -0.391 176.233 176.600 0.041 0.000 1.018 69 K CA -0.001 56.299 56.287 0.023 0.000 0.981 69 K CB 0.404 32.915 32.500 0.017 0.000 0.933 69 K HN 0.377 nan 8.250 nan 0.000 0.477 70 I N 4.647 125.262 120.570 0.074 0.000 2.562 70 I HA 0.215 4.385 4.170 0.000 0.000 0.301 70 I C -0.727 175.433 176.117 0.071 0.000 1.003 70 I CA -1.232 60.113 61.300 0.075 0.000 1.127 70 I CB 1.554 39.615 38.000 0.102 0.000 1.304 70 I HN 0.407 nan 8.210 nan 0.000 0.446 71 L N 6.190 127.439 121.223 0.043 0.000 2.287 71 L HA 0.260 4.600 4.340 0.000 0.000 0.280 71 L C -0.036 176.849 176.870 0.025 0.000 1.055 71 L CA -0.543 54.317 54.840 0.034 0.000 0.863 71 L CB 0.826 42.895 42.059 0.017 0.000 1.245 71 L HN 0.369 nan 8.230 nan 0.000 0.432 72 V N 0.430 120.361 119.914 0.027 0.000 2.446 72 V HA 0.436 4.556 4.120 0.000 0.000 0.276 72 V C 0.549 176.647 176.094 0.008 0.000 1.030 72 V CA 0.011 62.316 62.300 0.008 0.000 1.033 72 V CB 0.905 32.722 31.823 -0.010 0.000 0.993 72 V HN 0.744 nan 8.190 nan 0.000 0.477 73 S N 5.095 120.800 115.700 0.009 0.000 2.746 73 S HA 0.440 4.910 4.470 0.000 0.000 0.273 73 S C -0.372 174.242 174.600 0.024 0.000 1.172 73 S CA -0.899 57.305 58.200 0.005 0.000 1.116 73 S CB 0.497 63.698 63.200 0.002 0.000 1.057 73 S HN 0.881 nan 8.310 nan 0.000 0.483 74 K N 2.972 123.375 120.400 0.005 0.000 2.144 74 K HA 0.449 4.769 4.320 0.000 0.000 0.270 74 K C -0.994 175.638 176.600 0.053 0.000 1.005 74 K CA -0.474 55.834 56.287 0.034 0.000 0.932 74 K CB 1.103 33.621 32.500 0.031 0.000 1.021 74 K HN 0.615 nan 8.250 nan 0.000 0.462 75 F N 2.040 121.973 119.950 -0.030 0.000 2.730 75 F HA 0.273 4.800 4.527 0.000 0.000 0.335 75 F C -1.232 174.628 175.800 0.100 0.000 1.212 75 F CA -0.745 57.244 58.000 -0.017 0.000 1.016 75 F CB 1.242 40.230 39.000 -0.021 0.000 1.290 75 F HN 0.268 nan 8.300 nan 0.000 0.495 76 K N 5.378 125.528 120.400 -0.417 0.000 2.240 76 K HA 0.721 5.041 4.320 0.000 0.000 0.271 76 K C 0.025 176.162 176.600 -0.771 0.000 1.018 76 K CA -0.661 55.381 56.287 -0.408 0.000 0.874 76 K CB 1.712 34.211 32.500 -0.002 0.000 1.098 76 K HN 0.706 nan 8.250 nan 0.000 0.458 77 A N 2.572 124.965 122.820 -0.713 0.000 2.346 77 A HA 0.085 4.405 4.320 0.000 0.000 0.255 77 A C 0.613 178.089 177.584 -0.179 0.000 1.113 77 A CA 0.403 52.164 52.037 -0.460 0.000 0.798 77 A CB -0.072 18.845 19.000 -0.138 0.000 1.073 77 A HN 0.945 nan 8.150 nan 0.000 0.502 78 K N -2.803 117.569 120.400 -0.046 0.000 3.184 78 K HA -0.201 4.120 4.320 0.000 0.000 0.301 78 K C -0.371 176.220 176.600 -0.015 0.000 1.170 78 K CA 1.944 58.225 56.287 -0.009 0.000 0.897 78 K CB -2.208 30.284 32.500 -0.013 0.000 1.218 78 K HN 0.703 nan 8.250 nan 0.000 0.441 79 V N 1.085 120.982 119.914 -0.029 0.000 3.157 79 V HA 0.034 4.154 4.120 0.000 0.000 0.361 79 V C -0.257 175.864 176.094 0.045 0.000 1.421 79 V CA -0.009 62.285 62.300 -0.009 0.000 1.213 79 V CB 0.513 32.309 31.823 -0.046 0.000 1.164 79 V HN 0.486 nan 8.190 nan 0.000 0.559 80 Q N -0.897 118.943 119.800 0.067 0.000 2.368 80 Q HA -0.286 4.054 4.340 0.000 0.000 0.352 80 Q C -0.451 175.638 176.000 0.148 0.000 1.301 80 Q CA 1.436 57.306 55.803 0.111 0.000 1.059 80 Q CB -2.653 26.137 28.738 0.087 0.000 1.281 80 Q HN 0.874 nan 8.270 nan 0.000 0.406 81 Y N 0.277 120.564 120.300 -0.021 0.000 2.478 81 Y HA 0.614 5.164 4.550 0.000 0.000 0.329 81 Y C -0.476 175.452 175.900 0.047 0.000 0.967 81 Y CA -1.393 56.696 58.100 -0.019 0.000 1.255 81 Y CB 0.857 39.270 38.460 -0.078 0.000 1.103 81 Y HN 0.176 nan 8.280 nan 0.000 0.497 82 R N 4.536 124.853 120.500 -0.305 0.000 2.621 82 R HA 0.633 4.973 4.340 0.000 0.000 0.292 82 R C -1.320 174.768 176.300 -0.352 0.000 0.969 82 R CA -0.915 55.041 56.100 -0.241 0.000 0.887 82 R CB 1.494 31.794 30.300 -0.000 0.000 1.180 82 R HN 0.529 nan 8.270 nan 0.000 0.450 83 R N 1.628 121.946 120.500 -0.304 0.000 2.564 83 R HA 0.352 4.692 4.340 0.000 0.000 0.284 83 R C -1.169 175.077 176.300 -0.090 0.000 1.031 83 R CA -0.817 55.166 56.100 -0.195 0.000 0.904 83 R CB 2.205 32.369 30.300 -0.226 0.000 1.199 83 R HN 0.557 nan 8.270 nan 0.000 0.443 84 K N 2.950 123.320 120.400 -0.049 0.000 2.572 84 K HA 0.330 4.650 4.320 0.000 0.000 0.244 84 K C -0.942 175.657 176.600 -0.002 0.000 0.965 84 K CA -0.371 55.903 56.287 -0.022 0.000 0.943 84 K CB 0.963 33.452 32.500 -0.020 0.000 1.154 84 K HN 0.358 nan 8.250 nan 0.000 0.447 85 K N 1.879 122.285 120.400 0.010 0.000 2.159 85 K HA 0.352 4.672 4.320 0.000 0.000 0.266 85 K C -0.111 176.520 176.600 0.050 0.000 0.975 85 K CA -0.796 55.510 56.287 0.032 0.000 0.865 85 K CB 1.850 34.374 32.500 0.040 0.000 1.087 85 K HN 0.724 nan 8.250 nan 0.000 0.446 86 G N 1.380 110.215 108.800 0.058 0.000 2.356 86 G HA2 0.242 4.202 3.960 0.000 0.000 0.298 86 G HA3 0.242 4.202 3.960 0.000 0.000 0.298 86 G C -1.281 173.694 174.900 0.123 0.000 1.145 86 G CA -0.031 45.111 45.100 0.070 0.000 0.850 86 G HN 0.722 nan 8.290 nan 0.000 0.487 87 H N 0.788 119.868 119.070 0.016 0.000 3.181 87 H HA 0.562 5.118 4.556 0.000 0.000 0.331 87 H C -0.385 174.958 175.328 0.025 0.000 0.988 87 H CA -0.922 55.138 56.048 0.021 0.000 1.449 87 H CB 0.839 30.613 29.762 0.021 0.000 1.749 87 H HN 0.613 nan 8.280 nan 0.000 0.501 88 R N 3.093 123.379 120.500 -0.355 0.000 2.445 88 R HA 0.377 4.717 4.340 0.000 0.000 0.308 88 R C -0.955 175.104 176.300 -0.402 0.000 0.961 88 R CA -1.024 54.919 56.100 -0.262 0.000 0.862 88 R CB 1.410 31.652 30.300 -0.096 0.000 1.144 88 R HN 0.538 nan 8.270 nan 0.000 0.447 89 Q N 4.161 123.821 119.800 -0.233 0.000 2.290 89 Q HA 0.407 4.747 4.340 0.000 0.000 0.259 89 Q C -2.082 173.957 176.000 0.065 0.000 0.941 89 Q CA -2.434 53.305 55.803 -0.107 0.000 0.912 89 Q CB 1.458 30.230 28.738 0.055 0.000 1.244 89 Q HN 0.527 nan 8.270 nan 0.000 0.441 90 P HA 0.042 nan 4.420 nan 0.000 0.269 90 P C -1.455 175.962 177.300 0.196 0.000 1.215 90 P CA 0.363 63.523 63.100 0.100 0.000 0.780 90 P CB 0.315 32.040 31.700 0.042 0.000 0.898 91 Y N -1.968 118.319 120.300 -0.022 0.000 2.871 91 Y HA 0.733 5.283 4.550 0.000 0.000 0.331 91 Y C -1.219 174.602 175.900 -0.132 0.000 1.378 91 Y CA -0.998 57.067 58.100 -0.057 0.000 1.079 91 Y CB 0.713 39.146 38.460 -0.044 0.000 1.441 91 Y HN 0.552 nan 8.280 nan 0.000 0.446 92 T N -1.704 112.770 114.554 -0.134 0.000 2.900 92 T HA 0.514 4.865 4.350 0.000 0.000 0.303 92 T C -1.456 173.240 174.700 -0.006 0.000 1.142 92 T CA -0.962 60.941 62.100 -0.329 0.000 1.007 92 T CB 2.213 70.788 68.868 -0.488 0.000 1.156 92 T HN 0.707 nan 8.240 nan 0.000 0.490 93 E N 1.343 121.520 120.200 -0.039 0.000 2.081 93 E HA 0.426 4.776 4.350 0.000 0.000 0.276 93 E C -0.661 175.940 176.600 0.003 0.000 0.950 93 E CA -0.548 55.881 56.400 0.048 0.000 0.776 93 E CB 0.891 30.635 29.700 0.073 0.000 1.094 93 E HN 0.460 nan 8.360 nan 0.000 0.402 94 L N 4.554 125.776 121.223 -0.001 0.000 2.276 94 L HA 0.354 4.694 4.340 0.000 0.000 0.286 94 L C -0.143 176.723 176.870 -0.006 0.000 1.061 94 L CA -0.476 54.361 54.840 -0.006 0.000 0.807 94 L CB 0.670 42.726 42.059 -0.005 0.000 1.177 94 L HN 0.398 nan 8.230 nan 0.000 0.429 95 L N 4.788 126.010 121.223 -0.002 0.000 2.264 95 L HA 0.415 4.755 4.340 0.000 0.000 0.289 95 L C -0.104 176.764 176.870 -0.004 0.000 1.044 95 L CA -0.786 54.052 54.840 -0.005 0.000 0.807 95 L CB 1.230 43.288 42.059 -0.002 0.000 1.192 95 L HN 0.444 nan 8.230 nan 0.000 0.425 96 I N 4.790 125.355 120.570 -0.009 0.000 2.823 96 I HA 0.217 4.387 4.170 0.000 0.000 0.290 96 I C 0.545 176.657 176.117 -0.008 0.000 1.091 96 I CA 0.221 61.517 61.300 -0.007 0.000 1.365 96 I CB 1.231 39.224 38.000 -0.012 0.000 1.427 96 I HN 0.754 nan 8.210 nan 0.000 0.583 97 K N 1.767 122.164 120.400 -0.005 0.000 2.813 97 K HA 0.226 4.546 4.320 0.000 0.000 0.255 97 K C -0.362 176.235 176.600 -0.006 0.000 2.037 97 K CA -0.494 55.789 56.287 -0.006 0.000 1.111 97 K CB 0.168 32.667 32.500 -0.002 0.000 2.355 97 K HN 0.435 nan 8.250 nan 0.000 0.363 98 E N 3.009 123.209 120.200 -0.001 0.000 2.223 98 E HA 0.087 4.437 4.350 0.000 0.000 0.282 98 E C 0.140 176.742 176.600 0.003 0.000 1.046 98 E CA -0.117 56.283 56.400 0.000 0.000 0.857 98 E CB 0.670 30.372 29.700 0.003 0.000 1.055 98 E HN 0.319 nan 8.360 nan 0.000 0.409 99 I N 1.350 121.921 120.570 0.001 0.000 3.864 99 I HA 0.105 4.275 4.170 0.000 0.000 0.326 99 I C 0.228 176.350 176.117 0.009 0.000 1.444 99 I CA -0.380 60.923 61.300 0.006 0.000 1.195 99 I CB -1.033 36.968 38.000 0.002 0.000 1.124 99 I HN 0.350 nan 8.210 nan 0.000 0.407 100 R N 1.579 122.084 120.500 0.008 0.000 2.526 100 R HA 0.211 4.551 4.340 0.000 0.000 0.319 100 R C 0.516 176.823 176.300 0.011 0.000 0.888 100 R CA 0.419 56.524 56.100 0.008 0.000 1.127 100 R CB -0.507 29.797 30.300 0.007 0.000 0.888 100 R HN 0.328 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