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 3oh5_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 0.000 176.484 176.300 0.307 0.000 1.140 1 M CA 0.000 55.379 55.300 0.132 0.000 0.988 1 M CB 0.000 32.666 32.600 0.111 0.000 1.302 2 F N -0.778 119.179 119.950 0.012 0.000 2.550 2 F HA 0.567 5.094 4.527 0.000 0.000 0.269 2 F C -1.169 174.642 175.800 0.018 0.000 1.288 2 F CA 1.050 59.059 58.000 0.014 0.000 1.062 2 F CB -0.334 38.673 39.000 0.012 0.000 2.161 2 F HN 0.870 nan 8.300 nan 0.000 0.183 3 A N 0.883 123.778 122.820 0.124 0.000 2.435 3 A HA 0.099 4.419 4.320 0.000 0.000 0.686 3 A C -1.164 176.354 177.584 -0.110 0.000 0.138 3 A CA 0.153 52.204 52.037 0.024 0.000 0.024 3 A CB -1.734 17.289 19.000 0.038 0.000 3.974 3 A HN 0.776 nan 8.150 nan 0.000 0.548 4 I N 3.325 123.871 120.570 -0.040 0.000 2.503 4 I HA 0.334 4.504 4.170 0.000 0.000 0.277 4 I C 0.656 176.774 176.117 0.001 0.000 1.078 4 I CA -0.629 60.643 61.300 -0.046 0.000 1.184 4 I CB 1.142 39.121 38.000 -0.035 0.000 1.353 4 I HN 0.735 nan 8.210 nan 0.000 0.490 5 V N 6.441 126.372 119.914 0.028 0.000 3.051 5 V HA 0.194 4.314 4.120 0.000 0.000 0.306 5 V C 0.100 176.241 176.094 0.079 0.000 1.083 5 V CA 0.121 62.454 62.300 0.055 0.000 1.104 5 V CB 1.602 33.465 31.823 0.067 0.000 1.027 5 V HN 0.747 nan 8.190 nan 0.000 0.483 6 K N 3.032 123.471 120.400 0.066 0.000 2.376 6 K HA 0.628 4.948 4.320 0.000 0.000 0.257 6 K C -0.990 175.664 176.600 0.091 0.000 0.939 6 K CA -0.333 55.990 56.287 0.060 0.000 0.809 6 K CB 1.687 34.195 32.500 0.013 0.000 1.121 6 K HN 0.888 nan 8.250 nan 0.000 0.425 7 T N 1.192 115.841 114.554 0.159 0.000 2.830 7 T HA 0.442 4.792 4.350 0.000 0.000 0.322 7 T C 0.141 174.945 174.700 0.172 0.000 1.501 7 T CA 0.518 62.701 62.100 0.137 0.000 1.036 7 T CB 1.132 70.059 68.868 0.098 0.000 1.379 7 T HN 0.875 nan 8.240 nan 0.000 0.493 8 G N 1.020 109.883 108.800 0.105 0.000 2.212 8 G HA2 0.052 4.012 3.960 0.000 0.000 0.267 8 G HA3 0.052 4.012 3.960 0.000 0.000 0.267 8 G C 1.402 176.350 174.900 0.080 0.000 1.002 8 G CA 1.251 46.414 45.100 0.105 0.000 0.729 8 G HN 2.322 nan 8.290 nan 0.000 0.517 9 G N -1.884 106.946 108.800 0.051 0.000 2.160 9 G HA2 -0.187 3.773 3.960 0.000 0.000 0.251 9 G HA3 -0.187 3.773 3.960 0.000 0.000 0.251 9 G C 0.123 175.010 174.900 -0.023 0.000 1.008 9 G CA 1.379 46.488 45.100 0.014 0.000 0.724 9 G HN 1.201 nan 8.290 nan 0.000 0.514 10 K N -0.331 120.047 120.400 -0.035 0.000 2.477 10 K HA 0.638 4.958 4.320 0.000 0.000 0.255 10 K C -0.079 176.289 176.600 -0.388 0.000 0.952 10 K CA -0.857 55.297 56.287 -0.223 0.000 0.826 10 K CB 1.589 33.935 32.500 -0.256 0.000 1.331 10 K HN 0.373 nan 8.250 nan 0.000 0.437 11 Q N 1.538 120.994 119.800 -0.574 0.000 2.345 11 Q HA 0.533 4.873 4.340 0.000 0.000 0.268 11 Q C -1.175 174.394 176.000 -0.718 0.000 1.054 11 Q CA -0.930 54.601 55.803 -0.453 0.000 0.835 11 Q CB 1.671 30.298 28.738 -0.186 0.000 1.339 11 Q HN 0.560 nan 8.270 nan 0.000 0.447 12 Y N -0.646 119.620 120.300 -0.057 0.000 2.553 12 Y HA 0.442 4.992 4.550 0.000 0.000 0.347 12 Y C -0.502 175.330 175.900 -0.113 0.000 1.019 12 Y CA -1.354 56.702 58.100 -0.074 0.000 1.032 12 Y CB 2.067 40.490 38.460 -0.063 0.000 1.284 12 Y HN 0.645 nan 8.280 nan 0.000 0.466 13 R N 2.035 122.533 120.500 -0.003 0.000 2.272 13 R HA 0.488 4.828 4.340 0.000 0.000 0.334 13 R C -1.642 174.579 176.300 -0.131 0.000 1.117 13 R CA -0.278 55.715 56.100 -0.179 0.000 0.966 13 R CB -0.173 29.950 30.300 -0.295 0.000 1.049 13 R HN 0.552 nan 8.270 nan 0.000 0.477 14 V N 3.181 123.026 119.914 -0.114 0.000 2.465 14 V HA 0.353 4.473 4.120 0.000 0.000 0.279 14 V C 0.460 176.506 176.094 -0.080 0.000 1.045 14 V CA -0.658 61.597 62.300 -0.074 0.000 0.938 14 V CB 1.312 33.109 31.823 -0.042 0.000 0.986 14 V HN 0.724 nan 8.190 nan 0.000 0.467 15 E N 5.137 125.311 120.200 -0.044 0.000 2.285 15 E HA 0.399 4.749 4.350 0.000 0.000 0.254 15 E C -1.718 174.890 176.600 0.014 0.000 1.011 15 E CA -1.963 54.434 56.400 -0.006 0.000 0.873 15 E CB 1.653 31.355 29.700 0.003 0.000 1.229 15 E HN 0.354 nan 8.360 nan 0.000 0.422 16 P HA -0.133 nan 4.420 nan 0.000 0.217 16 P C 0.284 177.593 177.300 0.016 0.000 1.151 16 P CA 1.240 64.357 63.100 0.029 0.000 0.849 16 P CB 0.293 32.014 31.700 0.034 0.000 0.787 17 G N 0.107 108.914 108.800 0.011 0.000 2.182 17 G HA2 0.502 4.462 3.960 0.000 0.000 0.293 17 G HA3 0.502 4.462 3.960 0.000 0.000 0.293 17 G C -1.125 173.775 174.900 -0.000 0.000 1.409 17 G CA -0.223 44.880 45.100 0.006 0.000 1.153 17 G HN 0.169 nan 8.290 nan 0.000 0.586 18 L N -0.931 120.287 121.223 -0.008 0.000 2.828 18 L HA 1.086 5.426 4.340 0.000 0.000 0.264 18 L C -1.154 175.702 176.870 -0.023 0.000 1.106 18 L CA -1.863 52.969 54.840 -0.014 0.000 0.955 18 L CB 1.035 43.084 42.059 -0.017 0.000 1.558 18 L HN 0.602 nan 8.230 nan 0.000 0.386 19 K N -0.739 119.643 120.400 -0.030 0.000 2.772 19 K HA 0.803 5.123 4.320 0.000 0.000 0.292 19 K C -2.050 174.515 176.600 -0.058 0.000 1.049 19 K CA -0.237 56.017 56.287 -0.054 0.000 0.846 19 K CB 0.889 33.355 32.500 -0.056 0.000 1.514 19 K HN 0.754 nan 8.250 nan 0.000 0.373 20 L N 0.347 121.511 121.223 -0.098 0.000 2.177 20 L HA 0.697 5.037 4.340 0.000 0.000 0.255 20 L C -0.339 176.457 176.870 -0.124 0.000 1.065 20 L CA -1.018 53.765 54.840 -0.095 0.000 0.982 20 L CB 1.088 43.092 42.059 -0.092 0.000 1.559 20 L HN 0.562 nan 8.230 nan 0.000 0.492 21 R N -1.087 119.349 120.500 -0.106 0.000 2.543 21 R HA 0.518 4.858 4.340 0.000 0.000 0.268 21 R C -0.002 176.204 176.300 -0.156 0.000 1.067 21 R CA -0.405 55.645 56.100 -0.084 0.000 1.142 21 R CB 0.728 31.015 30.300 -0.022 0.000 1.110 21 R HN 0.304 nan 8.270 nan 0.000 0.549 22 V N -0.517 119.337 119.914 -0.100 0.000 3.294 22 V HA 0.191 4.311 4.120 0.000 0.000 0.255 22 V C -0.837 175.271 176.094 0.022 0.000 1.528 22 V CA 0.120 62.355 62.300 -0.110 0.000 1.086 22 V CB -0.003 31.729 31.823 -0.153 0.000 0.906 22 V HN 0.879 nan 8.190 nan 0.000 0.433 23 E N 0.474 120.704 120.200 0.049 0.000 7.355 23 E HA -0.082 4.268 4.350 0.000 0.000 0.352 23 E C -0.328 176.307 176.600 0.059 0.000 0.744 23 E CA -0.088 56.379 56.400 0.111 0.000 1.720 23 E CB -0.042 29.747 29.700 0.148 0.000 0.902 23 E HN 0.277 nan 8.360 nan 0.000 0.262 24 K N 3.499 123.934 120.400 0.058 0.000 2.464 24 K HA -0.120 4.200 4.320 0.000 0.000 0.265 24 K C -0.573 176.032 176.600 0.008 0.000 1.055 24 K CA 0.929 57.230 56.287 0.024 0.000 1.161 24 K CB 0.088 32.591 32.500 0.005 0.000 0.804 24 K HN 0.334 nan 8.250 nan 0.000 0.486 25 L N 3.119 124.337 121.223 -0.008 0.000 2.333 25 L HA 0.167 4.507 4.340 0.000 0.000 0.269 25 L C 1.203 178.067 176.870 -0.010 0.000 1.010 25 L CA -0.618 54.206 54.840 -0.026 0.000 0.818 25 L CB 1.470 43.480 42.059 -0.082 0.000 1.306 25 L HN 0.673 nan 8.230 nan 0.000 0.430 26 D N 1.861 122.256 120.400 -0.008 0.000 2.379 26 D HA -0.041 4.599 4.640 0.000 0.000 0.243 26 D C 0.933 177.242 176.300 0.016 0.000 1.088 26 D CA 0.099 54.102 54.000 0.004 0.000 0.925 26 D CB 0.529 41.330 40.800 0.001 0.000 0.888 26 D HN 0.630 nan 8.370 nan 0.000 0.529 27 A N 1.171 124.000 122.820 0.016 0.000 2.478 27 A HA -0.021 4.299 4.320 0.000 0.000 0.239 27 A C 1.488 179.149 177.584 0.128 0.000 1.480 27 A CA 0.081 52.155 52.037 0.062 0.000 1.308 27 A CB -0.701 18.299 19.000 -0.000 0.000 0.899 27 A HN 0.376 nan 8.150 nan 0.000 0.600 28 E N 0.241 120.483 120.200 0.070 0.000 2.335 28 E HA -0.242 4.108 4.350 0.000 0.000 0.236 28 E C -1.478 175.158 176.600 0.060 0.000 1.103 28 E CA 1.431 57.864 56.400 0.055 0.000 1.010 28 E CB -2.315 27.403 29.700 0.031 0.000 0.859 28 E HN 0.561 nan 8.360 nan 0.000 0.473 29 P HA 0.139 nan 4.420 nan 0.000 0.282 29 P C 0.764 178.038 177.300 -0.042 0.000 1.249 29 P CA 0.295 63.401 63.100 0.011 0.000 0.806 29 P CB 1.476 33.176 31.700 0.000 0.000 0.984 30 G N 1.882 110.607 108.800 -0.124 0.000 2.422 30 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 30 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 30 G C 0.945 175.602 174.900 -0.406 0.000 1.146 30 G CA 0.565 45.477 45.100 -0.314 0.000 0.769 30 G HN 0.637 nan 8.290 nan 0.000 0.547 31 A N 0.776 123.479 122.820 -0.195 0.000 2.810 31 A HA 0.535 4.855 4.320 0.000 0.000 0.247 31 A C 0.624 178.155 177.584 -0.090 0.000 1.576 31 A CA 0.411 52.367 52.037 -0.136 0.000 1.294 31 A CB -0.668 18.290 19.000 -0.070 0.000 0.976 31 A HN 0.280 nan 8.150 nan 0.000 0.631 32 T N -1.758 112.729 114.554 -0.112 0.000 2.831 32 T HA 0.649 4.999 4.350 0.000 0.000 0.287 32 T C -0.706 174.118 174.700 0.207 0.000 1.070 32 T CA -0.666 61.486 62.100 0.088 0.000 1.010 32 T CB 1.862 70.848 68.868 0.196 0.000 1.264 32 T HN 0.180 nan 8.240 nan 0.000 0.532 33 V N 0.801 120.813 119.914 0.163 0.000 2.524 33 V HA 0.519 4.639 4.120 0.000 0.000 0.297 33 V C -0.447 175.679 176.094 0.053 0.000 1.035 33 V CA -0.801 61.571 62.300 0.119 0.000 0.867 33 V CB 1.480 33.343 31.823 0.067 0.000 1.004 33 V HN 0.950 nan 8.190 nan 0.000 0.426 34 E N 4.136 124.331 120.200 -0.008 0.000 2.222 34 E HA 0.761 5.111 4.350 0.000 0.000 0.272 34 E C -1.069 175.517 176.600 -0.024 0.000 0.982 34 E CA -0.863 55.518 56.400 -0.032 0.000 0.842 34 E CB 1.825 31.479 29.700 -0.077 0.000 1.144 34 E HN 0.739 nan 8.360 nan 0.000 0.397 35 L N 1.481 122.696 121.223 -0.014 0.000 2.307 35 L HA 0.750 5.090 4.340 0.000 0.000 0.284 35 L C -2.541 174.323 176.870 -0.011 0.000 1.023 35 L CA -2.041 52.794 54.840 -0.008 0.000 0.810 35 L CB 1.173 43.233 42.059 0.001 0.000 1.231 35 L HN 0.361 nan 8.230 nan 0.000 0.423 36 P HA 0.416 nan 4.420 nan 0.000 0.292 36 P C -0.848 176.457 177.300 0.008 0.000 1.313 36 P CA -0.874 62.225 63.100 -0.002 0.000 0.965 36 P CB 1.833 33.531 31.700 -0.003 0.000 1.303 37 V N 1.065 120.986 119.914 0.012 0.000 2.625 37 V HA -0.094 4.026 4.120 0.000 0.000 0.305 37 V C 1.029 177.134 176.094 0.018 0.000 1.055 37 V CA 0.157 62.466 62.300 0.014 0.000 1.209 37 V CB -1.136 30.695 31.823 0.014 0.000 0.877 37 V HN 0.456 nan 8.190 nan 0.000 0.489 38 L N 4.852 126.086 121.223 0.018 0.000 2.475 38 L HA 0.528 4.868 4.340 0.000 0.000 0.253 38 L C 0.519 177.402 176.870 0.021 0.000 1.198 38 L CA 0.381 55.235 54.840 0.022 0.000 0.814 38 L CB 1.052 43.126 42.059 0.025 0.000 1.134 38 L HN 0.553 nan 8.230 nan 0.000 0.478 39 L N 1.741 122.980 121.223 0.026 0.000 3.705 39 L HA 0.412 4.752 4.340 0.000 0.000 0.382 39 L C -1.359 175.530 176.870 0.032 0.000 0.971 39 L CA 0.284 55.137 54.840 0.022 0.000 1.566 39 L CB 0.334 42.400 42.059 0.011 0.000 2.300 39 L HN 0.653 nan 8.230 nan 0.000 0.609 40 L N -1.739 119.515 121.223 0.052 0.000 2.506 40 L HA 0.877 5.217 4.340 0.000 0.000 0.257 40 L C 0.825 177.769 176.870 0.124 0.000 0.964 40 L CA 0.049 54.937 54.840 0.079 0.000 0.836 40 L CB 0.679 42.789 42.059 0.085 0.000 1.384 40 L HN 0.000 nan 8.230 nan 0.000 0.410 41 G N 1.944 110.807 108.800 0.106 0.000 2.900 41 G HA2 0.233 4.193 3.960 0.000 0.000 0.212 41 G HA3 0.233 4.193 3.960 0.000 0.000 0.212 41 G C 0.780 175.779 174.900 0.165 0.000 1.359 41 G CA 1.905 47.065 45.100 0.099 0.000 0.800 41 G HN 2.060 nan 8.290 nan 0.000 0.680 42 G N -2.084 106.789 108.800 0.122 0.000 3.468 42 G HA2 0.069 4.029 3.960 0.000 0.000 0.219 42 G HA3 0.069 4.029 3.960 0.000 0.000 0.219 42 G C 0.468 175.171 174.900 -0.329 0.000 0.968 42 G CA 1.008 46.133 45.100 0.041 0.000 0.851 42 G HN 1.158 nan 8.290 nan 0.000 0.524 43 E N -0.650 119.438 120.200 -0.186 0.000 4.520 43 E HA -0.248 4.102 4.350 0.000 0.000 0.303 43 E C 1.070 177.587 176.600 -0.138 0.000 0.697 43 E CA 1.631 57.915 56.400 -0.194 0.000 1.710 43 E CB -1.323 28.195 29.700 -0.304 0.000 1.812 43 E HN 0.579 nan 8.360 nan 0.000 0.436 44 K N -0.288 120.036 120.400 -0.126 0.000 2.251 44 K HA 0.013 4.333 4.320 0.000 0.000 0.247 44 K C 0.883 177.456 176.600 -0.045 0.000 1.098 44 K CA 1.189 57.433 56.287 -0.072 0.000 0.800 44 K CB 0.004 32.480 32.500 -0.040 0.000 1.086 44 K HN 0.124 nan 8.250 nan 0.000 0.520 45 T N 0.064 114.601 114.554 -0.027 0.000 3.113 45 T HA -0.028 4.322 4.350 0.000 0.000 0.263 45 T C 1.490 176.183 174.700 -0.011 0.000 1.143 45 T CA 0.380 62.469 62.100 -0.018 0.000 1.090 45 T CB 0.088 68.948 68.868 -0.013 0.000 0.922 45 T HN 0.218 nan 8.240 nan 0.000 0.521 46 V N -0.191 119.719 119.914 -0.008 0.000 2.951 46 V HA 0.157 4.277 4.120 0.000 0.000 0.255 46 V C 1.258 177.352 176.094 -0.001 0.000 1.088 46 V CA 0.541 62.841 62.300 0.001 0.000 1.109 46 V CB 0.147 31.977 31.823 0.011 0.000 0.724 46 V HN 0.365 nan 8.190 nan 0.000 0.471 47 V N -1.901 118.007 119.914 -0.011 0.000 4.199 47 V HA 0.535 4.655 4.120 0.000 0.000 0.336 47 V C 0.335 176.410 176.094 -0.031 0.000 1.918 47 V CA 0.417 62.710 62.300 -0.013 0.000 0.912 47 V CB 0.814 32.638 31.823 0.002 0.000 0.858 47 V HN 0.467 nan 8.190 nan 0.000 0.459 48 G N 0.811 109.594 108.800 -0.029 0.000 2.598 48 G HA2 0.170 4.130 3.960 0.000 0.000 0.221 48 G HA3 0.170 4.130 3.960 0.000 0.000 0.221 48 G C -0.216 174.673 174.900 -0.018 0.000 1.019 48 G CA 0.347 45.419 45.100 -0.047 0.000 0.912 48 G HN 0.982 nan 8.290 nan 0.000 0.574 49 T N 2.635 117.192 114.554 0.005 0.000 2.815 49 T HA 0.618 4.968 4.350 0.000 0.000 0.289 49 T C -1.540 173.177 174.700 0.028 0.000 1.000 49 T CA -0.824 61.284 62.100 0.014 0.000 0.958 49 T CB 3.034 71.908 68.868 0.010 0.000 0.944 49 T HN 0.145 nan 8.240 nan 0.000 0.442 50 P HA 0.554 nan 4.420 nan 0.000 0.290 50 P C -0.590 176.726 177.300 0.026 0.000 1.352 50 P CA -0.032 63.088 63.100 0.034 0.000 0.784 50 P CB 0.426 32.142 31.700 0.028 0.000 1.871 51 V N -3.572 116.354 119.914 0.019 0.000 3.206 51 V HA -0.156 3.964 4.120 0.000 0.000 0.463 51 V C 0.589 176.690 176.094 0.012 0.000 0.684 51 V CA -0.276 62.032 62.300 0.014 0.000 1.999 51 V CB -1.360 30.471 31.823 0.013 0.000 2.464 51 V HN 0.234 nan 8.190 nan 0.000 0.495 52 V N 1.511 121.430 119.914 0.008 0.000 2.942 52 V HA 0.262 4.382 4.120 0.000 0.000 0.329 52 V C 0.950 177.047 176.094 0.005 0.000 1.467 52 V CA 1.836 64.139 62.300 0.006 0.000 1.555 52 V CB -1.379 30.447 31.823 0.004 0.000 1.204 52 V HN 1.411 nan 8.190 nan 0.000 0.439 53 E N 0.866 121.070 120.200 0.006 0.000 3.698 53 E HA -0.122 4.228 4.350 0.000 0.000 0.347 53 E C 1.193 177.798 176.600 0.009 0.000 0.791 53 E CA 1.013 57.416 56.400 0.005 0.000 1.296 53 E CB -1.688 28.014 29.700 0.003 0.000 1.635 53 E HN 1.019 nan 8.360 nan 0.000 0.382 54 G N 0.528 109.335 108.800 0.012 0.000 2.464 54 G HA2 -0.237 3.723 3.960 0.000 0.000 0.333 54 G HA3 -0.237 3.723 3.960 0.000 0.000 0.333 54 G C 0.775 175.684 174.900 0.014 0.000 0.903 54 G CA 0.935 46.044 45.100 0.016 0.000 0.795 54 G HN 1.394 nan 8.290 nan 0.000 0.510 55 A N 0.413 123.239 122.820 0.010 0.000 3.051 55 A HA 0.508 4.828 4.320 0.000 0.000 0.275 55 A C 1.397 178.987 177.584 0.010 0.000 1.900 55 A CA 0.854 52.896 52.037 0.009 0.000 1.496 55 A CB -0.357 18.648 19.000 0.007 0.000 1.013 55 A HN 1.134 nan 8.150 nan 0.000 0.611 56 S N -0.450 115.257 115.700 0.012 0.000 2.624 56 S HA 0.362 4.832 4.470 0.000 0.000 0.246 56 S C 0.939 175.546 174.600 0.012 0.000 1.072 56 S CA 0.180 58.387 58.200 0.012 0.000 1.045 56 S CB -0.103 63.106 63.200 0.014 0.000 0.851 56 S HN 1.049 nan 8.310 nan 0.000 0.480 57 V N -0.735 119.185 119.914 0.010 0.000 0.449 57 V HA -0.320 3.800 4.120 0.000 0.000 0.092 57 V C 1.027 177.128 176.094 0.012 0.000 2.531 57 V CA 1.774 64.080 62.300 0.010 0.000 3.708 57 V CB -1.992 29.836 31.823 0.009 0.000 0.981 57 V HN 0.612 nan 8.190 nan 0.000 1.031 58 V N 1.338 121.261 119.914 0.014 0.000 2.617 58 V HA 0.483 4.603 4.120 0.000 0.000 0.304 58 V C 0.547 176.652 176.094 0.017 0.000 1.040 58 V CA 0.867 63.177 62.300 0.017 0.000 1.149 58 V CB 0.608 32.443 31.823 0.021 0.000 0.914 58 V HN 0.957 nan 8.190 nan 0.000 0.487 59 A N 4.410 127.240 122.820 0.016 0.000 2.346 59 A HA 0.828 5.148 4.320 0.000 0.000 0.313 59 A C -0.397 177.196 177.584 0.015 0.000 1.140 59 A CA -0.912 51.133 52.037 0.014 0.000 0.826 59 A CB 1.183 20.189 19.000 0.010 0.000 1.332 59 A HN 0.845 nan 8.150 nan 0.000 0.457 60 E N 0.024 120.231 120.200 0.012 0.000 2.171 60 E HA 0.502 4.852 4.350 0.000 0.000 0.271 60 E C -1.416 175.187 176.600 0.005 0.000 0.916 60 E CA -0.748 55.659 56.400 0.010 0.000 0.774 60 E CB 2.227 31.932 29.700 0.008 0.000 1.128 60 E HN 0.263 nan 8.360 nan 0.000 0.403 61 V N 4.878 124.796 119.914 0.008 0.000 2.407 61 V HA 0.389 4.509 4.120 0.000 0.000 0.278 61 V C -0.405 175.694 176.094 0.008 0.000 1.037 61 V CA -0.421 61.885 62.300 0.009 0.000 0.900 61 V CB 0.482 32.313 31.823 0.014 0.000 0.983 61 V HN 0.486 nan 8.190 nan 0.000 0.459 62 L N 4.662 125.890 121.223 0.008 0.000 2.464 62 L HA 0.826 5.166 4.340 0.000 0.000 0.266 62 L C 0.379 177.281 176.870 0.054 0.000 0.965 62 L CA -0.550 54.298 54.840 0.014 0.000 0.833 62 L CB 1.847 43.897 42.059 -0.015 0.000 1.296 62 L HN 0.654 nan 8.230 nan 0.000 0.405 63 G N 0.026 108.882 108.800 0.092 0.000 2.568 63 G HA2 0.771 4.731 3.960 0.000 0.000 0.293 63 G HA3 0.771 4.731 3.960 0.000 0.000 0.293 63 G C -1.107 173.966 174.900 0.288 0.000 1.347 63 G CA -0.263 44.948 45.100 0.185 0.000 1.039 63 G HN 0.883 nan 8.290 nan 0.000 0.523 64 H N -2.150 116.912 119.070 -0.014 0.000 3.163 64 H HA 0.339 4.895 4.556 0.000 0.000 0.298 64 H C -0.012 175.308 175.328 -0.013 0.000 1.187 64 H CA -0.693 55.345 56.048 -0.017 0.000 1.525 64 H CB -0.032 29.718 29.762 -0.020 0.000 2.172 64 H HN 0.938 nan 8.280 nan 0.000 0.397 65 G N 2.318 111.071 108.800 -0.079 0.000 2.636 65 G HA2 0.500 4.460 3.960 0.000 0.000 0.246 65 G HA3 0.500 4.460 3.960 0.000 0.000 0.246 65 G C 0.013 174.897 174.900 -0.027 0.000 1.216 65 G CA 0.221 45.263 45.100 -0.097 0.000 0.854 65 G HN 1.119 nan 8.290 nan 0.000 0.572 66 R N -1.330 119.157 120.500 -0.020 0.000 3.086 66 R HA 0.572 4.912 4.340 0.000 0.000 0.286 66 R C -0.828 175.487 176.300 0.025 0.000 0.958 66 R CA -0.161 55.959 56.100 0.033 0.000 0.822 66 R CB 0.094 30.457 30.300 0.106 0.000 1.382 66 R HN 1.642 nan 8.270 nan 0.000 0.519 67 G N 0.768 109.588 108.800 0.034 0.000 2.761 67 G HA2 0.374 4.334 3.960 0.000 0.000 0.296 67 G HA3 0.374 4.334 3.960 0.000 0.000 0.296 67 G C -1.477 173.444 174.900 0.034 0.000 1.416 67 G CA -0.923 44.194 45.100 0.028 0.000 1.105 67 G HN 0.780 nan 8.290 nan 0.000 0.565 68 K N 2.081 122.499 120.400 0.031 0.000 2.036 68 K HA -0.004 4.316 4.320 0.000 0.000 0.246 68 K C 0.655 177.276 176.600 0.034 0.000 1.189 68 K CA -0.006 56.299 56.287 0.030 0.000 1.255 68 K CB 0.589 33.095 32.500 0.011 0.000 0.909 68 K HN 0.308 nan 8.250 nan 0.000 0.382 69 K N 3.460 123.890 120.400 0.049 0.000 3.045 69 K HA 0.238 4.558 4.320 0.000 0.000 0.355 69 K C 0.960 177.596 176.600 0.059 0.000 1.033 69 K CA 0.848 57.165 56.287 0.049 0.000 1.253 69 K CB 0.162 32.693 32.500 0.052 0.000 1.198 69 K HN 0.762 nan 8.250 nan 0.000 0.487 70 I N -5.527 115.086 120.570 0.071 0.000 3.500 70 I HA 0.267 4.437 4.170 0.000 0.000 0.317 70 I C -0.495 175.676 176.117 0.090 0.000 1.322 70 I CA -1.091 60.261 61.300 0.087 0.000 1.175 70 I CB 0.724 38.763 38.000 0.064 0.000 1.105 70 I HN 0.438 nan 8.210 nan 0.000 0.392 71 L N -1.696 119.574 121.223 0.079 0.000 1.972 71 L HA 0.151 4.491 4.340 0.000 0.000 0.292 71 L C -0.717 176.189 176.870 0.060 0.000 0.581 71 L CA 0.661 55.540 54.840 0.064 0.000 1.200 71 L CB -0.132 41.969 42.059 0.070 0.000 1.666 71 L HN 0.620 nan 8.230 nan 0.000 0.335 72 V N -1.029 118.921 119.914 0.061 0.000 5.773 72 V HA 0.197 4.317 4.120 0.000 0.000 0.097 72 V C 1.416 177.505 176.094 -0.008 0.000 1.006 72 V CA 1.937 64.252 62.300 0.026 0.000 1.103 72 V CB 0.275 32.094 31.823 -0.007 0.000 1.712 72 V HN 1.177 nan 8.190 nan 0.000 0.617 73 S N 1.283 116.927 115.700 -0.092 0.000 4.148 73 S HA -0.446 4.024 4.470 0.000 0.000 0.515 73 S C 0.329 174.655 174.600 -0.457 0.000 1.828 73 S CA 2.057 60.062 58.200 -0.325 0.000 4.202 73 S CB -1.388 61.547 63.200 -0.442 0.000 0.562 73 S HN 1.387 nan 8.310 nan 0.000 0.454 74 K N 0.202 120.326 120.400 -0.460 0.000 6.165 74 K HA -0.047 4.273 4.320 0.000 0.000 0.850 74 K C -1.177 175.073 176.600 -0.583 0.000 2.178 74 K CA 1.081 57.184 56.287 -0.307 0.000 1.624 74 K CB -1.633 30.769 32.500 -0.164 0.000 2.431 74 K HN 0.505 nan 8.250 nan 0.000 0.245 75 F N 3.414 123.404 119.950 0.068 0.000 2.311 75 F HA 0.300 4.827 4.527 0.000 0.000 0.371 75 F C 0.704 176.538 175.800 0.057 0.000 1.083 75 F CA -0.596 57.430 58.000 0.044 0.000 1.113 75 F CB 1.118 40.125 39.000 0.011 0.000 1.349 75 F HN 0.043 nan 8.300 nan 0.000 0.470 76 K N 2.573 123.036 120.400 0.104 0.000 2.211 76 K HA 0.775 5.095 4.320 0.000 0.000 0.275 76 K C -0.401 176.241 176.600 0.070 0.000 1.024 76 K CA -0.603 55.730 56.287 0.077 0.000 0.887 76 K CB 1.933 34.445 32.500 0.021 0.000 1.084 76 K HN 0.606 nan 8.250 nan 0.000 0.463 77 A N 3.413 126.272 122.820 0.065 0.000 2.330 77 A HA 0.533 4.853 4.320 0.000 0.000 0.327 77 A C -0.704 176.888 177.584 0.014 0.000 1.155 77 A CA -0.574 51.488 52.037 0.041 0.000 0.803 77 A CB 1.071 20.099 19.000 0.045 0.000 1.208 77 A HN 0.578 nan 8.150 nan 0.000 0.477 78 K N 2.436 122.837 120.400 0.002 0.000 2.523 78 K HA 0.636 4.956 4.320 0.000 0.000 0.257 78 K C -1.183 175.408 176.600 -0.014 0.000 0.932 78 K CA -0.376 55.901 56.287 -0.018 0.000 0.812 78 K CB 2.038 34.524 32.500 -0.023 0.000 1.326 78 K HN 0.461 nan 8.250 nan 0.000 0.433 79 V N 1.111 121.010 119.914 -0.024 0.000 4.771 79 V HA 0.201 4.321 4.120 0.000 0.000 0.148 79 V C -0.864 175.231 176.094 0.001 0.000 1.138 79 V CA 0.613 62.909 62.300 -0.007 0.000 1.282 79 V CB -0.160 31.664 31.823 0.002 0.000 1.742 79 V HN 0.893 nan 8.190 nan 0.000 0.563 80 Q N -0.074 119.731 119.800 0.007 0.000 1.943 80 Q HA -0.136 4.204 4.340 0.000 0.000 0.263 80 Q C -1.469 174.584 176.000 0.088 0.000 0.773 80 Q CA 0.387 56.227 55.803 0.061 0.000 0.416 80 Q CB -2.360 26.410 28.738 0.054 0.000 0.614 80 Q HN 0.830 nan 8.270 nan 0.000 0.320 81 Y N 3.696 124.001 120.300 0.009 0.000 2.836 81 Y HA 0.684 5.234 4.550 0.000 0.000 0.359 81 Y C -1.023 174.885 175.900 0.012 0.000 1.060 81 Y CA -0.732 57.374 58.100 0.010 0.000 1.161 81 Y CB 0.578 39.043 38.460 0.008 0.000 1.225 81 Y HN 0.494 nan 8.280 nan 0.000 0.621 82 R N 4.847 125.235 120.500 -0.188 0.000 2.502 82 R HA 0.535 4.875 4.340 0.000 0.000 0.298 82 R C -1.744 174.481 176.300 -0.126 0.000 1.018 82 R CA -0.490 55.536 56.100 -0.122 0.000 0.899 82 R CB 1.109 31.393 30.300 -0.025 0.000 1.181 82 R HN 0.761 nan 8.270 nan 0.000 0.444 83 R N 2.626 123.052 120.500 -0.124 0.000 2.795 83 R HA 0.559 4.899 4.340 0.000 0.000 0.275 83 R C -1.159 175.120 176.300 -0.034 0.000 0.981 83 R CA -1.069 54.981 56.100 -0.083 0.000 0.917 83 R CB 2.266 32.494 30.300 -0.120 0.000 1.202 83 R HN 0.354 nan 8.270 nan 0.000 0.469 84 K N 0.660 121.060 120.400 0.001 0.000 2.619 84 K HA 0.210 4.530 4.320 0.000 0.000 0.251 84 K C -0.472 176.168 176.600 0.066 0.000 0.987 84 K CA -0.450 55.859 56.287 0.036 0.000 0.844 84 K CB 1.791 34.328 32.500 0.062 0.000 1.237 84 K HN 0.471 nan 8.250 nan 0.000 0.447 85 K N 1.637 122.071 120.400 0.057 0.000 2.286 85 K HA 0.086 4.406 4.320 0.000 0.000 0.203 85 K C 1.050 177.708 176.600 0.097 0.000 1.078 85 K CA 0.704 57.033 56.287 0.070 0.000 0.957 85 K CB 0.208 32.726 32.500 0.030 0.000 1.018 85 K HN 0.759 nan 8.250 nan 0.000 0.484 86 G N 3.013 111.832 108.800 0.031 0.000 2.484 86 G HA2 -0.225 3.735 3.960 0.000 0.000 0.289 86 G HA3 -0.225 3.735 3.960 0.000 0.000 0.289 86 G C -0.380 174.384 174.900 -0.227 0.000 0.679 86 G CA 1.060 46.119 45.100 -0.067 0.000 0.722 86 G HN 0.479 nan 8.290 nan 0.000 0.551 87 H N -1.184 117.944 119.070 0.097 0.000 3.198 87 H HA 0.214 4.770 4.556 0.000 0.000 0.317 87 H C -0.188 175.265 175.328 0.208 0.000 1.178 87 H CA -0.749 55.395 56.048 0.161 0.000 1.609 87 H CB 1.028 30.912 29.762 0.204 0.000 1.819 87 H HN 0.444 nan 8.280 nan 0.000 0.533 88 R N 2.767 123.394 120.500 0.212 0.000 2.215 88 R HA 0.272 4.612 4.340 0.000 0.000 0.337 88 R C -0.558 175.905 176.300 0.271 0.000 1.010 88 R CA -0.634 55.590 56.100 0.206 0.000 0.871 88 R CB 0.875 31.232 30.300 0.095 0.000 1.134 88 R HN 0.389 nan 8.270 nan 0.000 0.477 89 Q N 5.944 126.018 119.800 0.456 0.000 2.230 89 Q HA 0.430 4.770 4.340 0.000 0.000 0.253 89 Q C -2.296 173.898 176.000 0.323 0.000 0.919 89 Q CA -1.682 54.355 55.803 0.390 0.000 0.908 89 Q CB 1.958 30.946 28.738 0.417 0.000 1.245 89 Q HN 0.450 nan 8.270 nan 0.000 0.437 90 P HA 0.157 nan 4.420 nan 0.000 0.204 90 P C -1.240 176.225 177.300 0.274 0.000 1.007 90 P CA 0.056 63.274 63.100 0.198 0.000 1.065 90 P CB 0.903 32.675 31.700 0.120 0.000 0.823 91 Y N 0.379 120.718 120.300 0.065 0.000 2.807 91 Y HA -0.126 4.424 4.550 0.000 0.000 0.023 91 Y C -0.106 175.814 175.900 0.034 0.000 2.159 91 Y CA -0.031 58.096 58.100 0.046 0.000 1.222 91 Y CB -1.882 36.609 38.460 0.052 0.000 1.912 91 Y HN 0.152 nan 8.280 nan 0.000 0.278 92 T N 3.516 117.986 114.554 -0.139 0.000 2.822 92 T HA 0.188 4.538 4.350 0.000 0.000 0.288 92 T C -0.039 174.774 174.700 0.188 0.000 0.991 92 T CA 0.530 62.629 62.100 -0.003 0.000 1.176 92 T CB 1.072 69.874 68.868 -0.110 0.000 0.951 92 T HN 0.655 nan 8.240 nan 0.000 0.526 93 E N 3.702 123.991 120.200 0.148 0.000 2.249 93 E HA 0.524 4.874 4.350 0.000 0.000 0.263 93 E C -1.535 175.110 176.600 0.075 0.000 0.950 93 E CA -1.171 55.307 56.400 0.130 0.000 0.827 93 E CB 1.890 31.651 29.700 0.101 0.000 1.220 93 E HN 0.739 nan 8.360 nan 0.000 0.411 94 L N 3.683 124.937 121.223 0.051 0.000 2.446 94 L HA 0.324 4.664 4.340 0.000 0.000 0.268 94 L C -1.352 175.528 176.870 0.017 0.000 0.975 94 L CA -0.777 54.085 54.840 0.037 0.000 0.848 94 L CB 1.455 43.525 42.059 0.017 0.000 1.225 94 L HN 0.563 nan 8.230 nan 0.000 0.410 95 L N 5.128 126.376 121.223 0.043 0.000 2.421 95 L HA 0.630 4.970 4.340 0.000 0.000 0.263 95 L C -0.569 176.336 176.870 0.058 0.000 1.122 95 L CA 0.183 55.039 54.840 0.027 0.000 0.804 95 L CB 1.405 43.480 42.059 0.027 0.000 1.150 95 L HN 0.549 nan 8.230 nan 0.000 0.457 96 I N 1.455 122.041 120.570 0.027 0.000 3.181 96 I HA 0.362 4.532 4.170 0.000 0.000 0.311 96 I C -1.464 174.668 176.117 0.024 0.000 1.287 96 I CA -1.053 60.279 61.300 0.052 0.000 0.958 96 I CB 2.473 40.462 38.000 -0.019 0.000 1.294 96 I HN 0.471 nan 8.210 nan 0.000 0.467 97 K N 3.494 123.916 120.400 0.037 0.000 2.640 97 K HA 0.257 4.577 4.320 0.000 0.000 0.245 97 K C -0.784 175.823 176.600 0.013 0.000 0.962 97 K CA -0.481 55.816 56.287 0.016 0.000 0.896 97 K CB 1.126 33.637 32.500 0.019 0.000 1.147 97 K HN 0.410 nan 8.250 nan 0.000 0.445 98 E N 6.352 126.549 120.200 -0.005 0.000 2.360 98 E HA 0.040 4.390 4.350 0.000 0.000 0.269 98 E C -0.193 176.409 176.600 0.005 0.000 1.022 98 E CA -0.074 56.322 56.400 -0.006 0.000 0.887 98 E CB 0.560 30.248 29.700 -0.020 0.000 0.990 98 E HN 0.676 nan 8.360 nan 0.000 0.426 99 I N 3.291 123.867 120.570 0.010 0.000 2.899 99 I HA 0.045 4.215 4.170 0.000 0.000 0.257 99 I C 0.834 176.960 176.117 0.014 0.000 1.115 99 I CA 0.724 62.032 61.300 0.013 0.000 1.451 99 I CB -0.308 37.702 38.000 0.017 0.000 1.251 99 I HN 0.566 nan 8.210 nan 0.000 0.456 100 R N -0.326 120.183 120.500 0.015 0.000 2.710 100 R HA 0.631 4.971 4.340 0.000 0.000 0.270 100 R C -0.202 176.111 176.300 0.021 0.000 1.021 100 R CA -0.718 55.393 56.100 0.018 0.000 0.889 100 R CB 0.712 31.023 30.300 0.018 0.000 1.243 100 R HN -0.017 nan 8.270 nan 0.000 0.464 101 G N 0.000 108.817 108.800 0.028 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 45.120 45.100 0.034 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925