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 2xg2_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 0.000 176.487 176.300 0.312 0.000 1.140 1 M CA 0.000 55.387 55.300 0.146 0.000 0.988 1 M CB 0.000 32.666 32.600 0.111 0.000 1.302 2 F N -0.364 119.594 119.950 0.013 0.000 1.971 2 F HA 0.589 5.116 4.527 0.000 0.000 0.229 2 F C -0.784 175.029 175.800 0.021 0.000 1.299 2 F CA 1.343 59.353 58.000 0.017 0.000 1.133 2 F CB -0.419 38.590 39.000 0.015 0.000 2.134 2 F HN 0.693 nan 8.300 nan 0.000 0.102 3 A N 1.154 124.135 122.820 0.268 0.000 2.435 3 A HA -0.023 4.297 4.320 0.000 0.000 0.686 3 A C -0.924 176.654 177.584 -0.010 0.000 0.138 3 A CA 0.520 52.624 52.037 0.113 0.000 0.025 3 A CB -1.729 17.314 19.000 0.071 0.000 3.974 3 A HN 0.669 nan 8.150 nan 0.000 0.548 4 I N 3.458 124.049 120.570 0.034 0.000 2.555 4 I HA 0.361 4.531 4.170 0.000 0.000 0.275 4 I C 0.454 176.600 176.117 0.048 0.000 1.082 4 I CA -0.574 60.732 61.300 0.011 0.000 1.167 4 I CB 1.293 39.308 38.000 0.025 0.000 1.312 4 I HN 0.845 nan 8.210 nan 0.000 0.493 5 V N 6.129 126.078 119.914 0.058 0.000 2.834 5 V HA 0.363 4.483 4.120 0.000 0.000 0.301 5 V C -0.153 176.016 176.094 0.126 0.000 1.066 5 V CA -0.072 62.271 62.300 0.071 0.000 1.052 5 V CB 1.683 33.531 31.823 0.042 0.000 1.021 5 V HN 0.697 nan 8.190 nan 0.000 0.480 6 K N 3.353 123.816 120.400 0.104 0.000 2.323 6 K HA 0.606 4.926 4.320 0.000 0.000 0.259 6 K C -1.016 175.655 176.600 0.118 0.000 0.947 6 K CA -0.321 56.044 56.287 0.130 0.000 0.819 6 K CB 1.582 34.130 32.500 0.080 0.000 1.109 6 K HN 0.955 nan 8.250 nan 0.000 0.429 7 T N 1.308 115.970 114.554 0.180 0.000 3.012 7 T HA 0.428 4.778 4.350 0.000 0.000 0.330 7 T C 0.241 175.036 174.700 0.160 0.000 1.321 7 T CA 0.543 62.709 62.100 0.111 0.000 1.067 7 T CB 1.128 69.999 68.868 0.004 0.000 1.235 7 T HN 0.823 nan 8.240 nan 0.000 0.479 8 G N 1.634 110.494 108.800 0.099 0.000 2.187 8 G HA2 0.061 4.021 3.960 0.000 0.000 0.261 8 G HA3 0.061 4.021 3.960 0.000 0.000 0.261 8 G C 1.365 176.330 174.900 0.108 0.000 1.000 8 G CA 1.288 46.450 45.100 0.102 0.000 0.718 8 G HN 2.303 nan 8.290 nan 0.000 0.519 9 G N -1.981 106.877 108.800 0.097 0.000 2.195 9 G HA2 -0.169 3.791 3.960 0.000 0.000 0.224 9 G HA3 -0.169 3.791 3.960 0.000 0.000 0.224 9 G C 0.244 175.181 174.900 0.062 0.000 0.990 9 G CA 1.072 46.213 45.100 0.068 0.000 0.639 9 G HN 1.081 nan 8.290 nan 0.000 0.514 10 K N -0.280 120.190 120.400 0.117 0.000 2.352 10 K HA 0.721 5.041 4.320 0.000 0.000 0.240 10 K C -0.379 176.262 176.600 0.070 0.000 1.017 10 K CA -0.796 55.495 56.287 0.007 0.000 0.851 10 K CB 1.471 33.869 32.500 -0.170 0.000 1.261 10 K HN 0.216 nan 8.250 nan 0.000 0.451 11 Q N 0.934 120.636 119.800 -0.163 0.000 2.353 11 Q HA 0.441 4.782 4.340 0.000 0.000 0.268 11 Q C -1.512 174.401 176.000 -0.145 0.000 1.045 11 Q CA -0.847 54.956 55.803 -0.000 0.000 0.811 11 Q CB 1.566 30.292 28.738 -0.021 0.000 1.305 11 Q HN 0.386 nan 8.270 nan 0.000 0.447 12 Y N -0.283 120.000 120.300 -0.029 0.000 2.477 12 Y HA 0.412 4.962 4.550 0.000 0.000 0.347 12 Y C -0.376 175.475 175.900 -0.082 0.000 0.981 12 Y CA -1.206 56.866 58.100 -0.047 0.000 1.033 12 Y CB 1.513 39.953 38.460 -0.033 0.000 1.245 12 Y HN 0.479 nan 8.280 nan 0.000 0.455 13 R N 2.732 123.246 120.500 0.024 0.000 2.216 13 R HA 0.582 4.922 4.340 0.000 0.000 0.332 13 R C -0.952 175.290 176.300 -0.096 0.000 1.056 13 R CA -0.404 55.615 56.100 -0.136 0.000 0.901 13 R CB 0.131 30.283 30.300 -0.247 0.000 1.039 13 R HN 0.652 nan 8.270 nan 0.000 0.456 14 V N 0.524 120.378 119.914 -0.100 0.000 2.975 14 V HA 0.646 4.766 4.120 0.000 0.000 0.318 14 V C -0.238 175.819 176.094 -0.063 0.000 1.077 14 V CA -0.755 61.510 62.300 -0.060 0.000 1.000 14 V CB 1.950 33.754 31.823 -0.032 0.000 1.066 14 V HN 0.700 nan 8.190 nan 0.000 0.452 15 E N 1.349 121.532 120.200 -0.029 0.000 2.437 15 E HA 0.490 4.841 4.350 0.000 0.000 0.253 15 E C -2.125 174.479 176.600 0.006 0.000 0.905 15 E CA -1.423 54.975 56.400 -0.003 0.000 0.871 15 E CB 1.298 30.997 29.700 -0.002 0.000 1.649 15 E HN 0.546 nan 8.360 nan 0.000 0.422 16 P HA -0.095 nan 4.420 nan 0.000 0.208 16 P C 0.330 177.630 177.300 0.001 0.000 1.189 16 P CA 1.251 64.358 63.100 0.011 0.000 0.931 16 P CB 0.087 31.796 31.700 0.014 0.000 0.783 17 G N -0.715 108.085 108.800 0.000 0.000 2.609 17 G HA2 0.561 4.521 3.960 0.000 0.000 0.308 17 G HA3 0.561 4.521 3.960 0.000 0.000 0.308 17 G C -0.385 174.512 174.900 -0.006 0.000 1.369 17 G CA -0.359 44.737 45.100 -0.005 0.000 0.958 17 G HN 0.309 nan 8.290 nan 0.000 0.499 18 L N 0.255 121.472 121.223 -0.011 0.000 1.798 18 L HA 0.701 5.041 4.340 0.000 0.000 0.151 18 L C -0.309 176.553 176.870 -0.013 0.000 1.705 18 L CA -0.427 54.408 54.840 -0.009 0.000 1.031 18 L CB -1.198 40.858 42.059 -0.006 0.000 1.661 18 L HN 0.901 nan 8.230 nan 0.000 0.400 19 K N -0.544 119.846 120.400 -0.017 0.000 5.248 19 K HA 0.028 4.348 4.320 0.000 0.000 0.573 19 K C -0.995 175.602 176.600 -0.005 0.000 2.577 19 K CA 1.248 57.519 56.287 -0.027 0.000 2.028 19 K CB -0.521 31.948 32.500 -0.051 0.000 2.551 19 K HN 0.631 nan 8.250 nan 0.000 0.155 20 L N 2.000 123.222 121.223 -0.002 0.000 2.670 20 L HA 0.643 4.983 4.340 0.000 0.000 0.251 20 L C 0.500 177.400 176.870 0.050 0.000 1.548 20 L CA -0.225 54.634 54.840 0.033 0.000 1.643 20 L CB -0.093 41.999 42.059 0.055 0.000 2.174 20 L HN 0.702 nan 8.230 nan 0.000 0.585 21 R N -0.525 120.030 120.500 0.091 0.000 2.577 21 R HA 0.496 4.836 4.340 0.000 0.000 0.269 21 R C -0.156 176.187 176.300 0.071 0.000 1.084 21 R CA -0.064 56.147 56.100 0.186 0.000 1.163 21 R CB 0.576 30.973 30.300 0.162 0.000 1.100 21 R HN 0.469 nan 8.270 nan 0.000 0.547 22 V N -3.332 116.623 119.914 0.069 0.000 3.544 22 V HA 0.247 4.367 4.120 0.000 0.000 0.298 22 V C -0.609 175.517 176.094 0.053 0.000 1.580 22 V CA -0.553 61.719 62.300 -0.046 0.000 1.122 22 V CB -0.093 31.592 31.823 -0.231 0.000 0.951 22 V HN 0.837 nan 8.190 nan 0.000 0.448 23 E N 1.138 121.410 120.200 0.120 0.000 6.122 23 E HA -0.119 4.231 4.350 0.000 0.000 0.189 23 E C 0.002 176.655 176.600 0.088 0.000 1.091 23 E CA 0.674 57.143 56.400 0.116 0.000 1.400 23 E CB -0.659 29.105 29.700 0.105 0.000 0.966 23 E HN 0.881 nan 8.360 nan 0.000 0.345 24 K N 1.879 122.338 120.400 0.098 0.000 2.390 24 K HA -0.182 4.138 4.320 0.000 0.000 0.243 24 K C -0.495 176.123 176.600 0.030 0.000 1.048 24 K CA 0.950 57.265 56.287 0.047 0.000 1.130 24 K CB 0.110 32.587 32.500 -0.037 0.000 0.719 24 K HN 0.378 nan 8.250 nan 0.000 0.467 25 L N 2.990 124.265 121.223 0.087 0.000 2.286 25 L HA 0.226 4.566 4.340 0.000 0.000 0.265 25 L C 1.080 177.970 176.870 0.034 0.000 1.012 25 L CA -0.790 54.091 54.840 0.068 0.000 0.818 25 L CB 1.282 43.397 42.059 0.092 0.000 1.337 25 L HN 0.720 nan 8.230 nan 0.000 0.438 26 D N 0.553 120.966 120.400 0.022 0.000 2.234 26 D HA 0.009 4.649 4.640 0.000 0.000 0.205 26 D C 0.828 177.161 176.300 0.056 0.000 0.962 26 D CA 0.503 54.508 54.000 0.008 0.000 0.855 26 D CB 0.277 41.078 40.800 0.002 0.000 0.951 26 D HN 0.567 nan 8.370 nan 0.000 0.500 27 A N 0.916 123.784 122.820 0.079 0.000 2.603 27 A HA -0.038 4.282 4.320 0.000 0.000 0.235 27 A C 0.570 178.223 177.584 0.114 0.000 1.035 27 A CA 0.255 52.335 52.037 0.072 0.000 0.755 27 A CB 0.098 19.121 19.000 0.037 0.000 0.954 27 A HN 0.187 nan 8.150 nan 0.000 0.511 28 E N 2.540 122.771 120.200 0.051 0.000 2.392 28 E HA 0.132 4.482 4.350 0.000 0.000 0.256 28 E C -1.334 175.262 176.600 -0.006 0.000 1.145 28 E CA -1.925 54.500 56.400 0.042 0.000 0.929 28 E CB -0.292 29.417 29.700 0.015 0.000 0.998 28 E HN 0.404 nan 8.360 nan 0.000 0.442 29 P HA -0.216 nan 4.420 nan 0.000 0.216 29 P C 0.848 178.093 177.300 -0.092 0.000 1.151 29 P CA 2.341 65.400 63.100 -0.069 0.000 0.953 29 P CB 0.156 31.837 31.700 -0.032 0.000 0.789 30 G N -2.609 106.158 108.800 -0.056 0.000 3.393 30 G HA2 0.430 4.390 3.960 0.000 0.000 0.255 30 G HA3 0.430 4.390 3.960 0.000 0.000 0.255 30 G C 0.517 175.391 174.900 -0.043 0.000 1.097 30 G CA 0.419 45.488 45.100 -0.053 0.000 0.780 30 G HN 0.480 nan 8.290 nan 0.000 0.540 31 A N 0.037 122.834 122.820 -0.039 0.000 2.297 31 A HA 0.615 4.935 4.320 0.000 0.000 0.279 31 A C 0.456 178.021 177.584 -0.031 0.000 1.219 31 A CA 0.531 52.552 52.037 -0.027 0.000 0.827 31 A CB 0.143 19.134 19.000 -0.016 0.000 1.129 31 A HN 0.223 nan 8.150 nan 0.000 0.511 32 T N -0.929 113.612 114.554 -0.022 0.000 2.933 32 T HA 0.561 4.911 4.350 0.000 0.000 0.305 32 T C -1.004 173.686 174.700 -0.016 0.000 1.092 32 T CA 0.188 62.275 62.100 -0.022 0.000 1.008 32 T CB 1.386 70.243 68.868 -0.017 0.000 1.102 32 T HN 1.605 nan 8.240 nan 0.000 0.469 33 V N 0.540 120.443 119.914 -0.019 0.000 2.888 33 V HA 0.762 4.882 4.120 0.000 0.000 0.309 33 V C -0.774 175.312 176.094 -0.014 0.000 1.114 33 V CA -1.311 60.981 62.300 -0.013 0.000 0.940 33 V CB 2.003 33.819 31.823 -0.013 0.000 1.021 33 V HN 0.978 nan 8.190 nan 0.000 0.426 34 E N 4.991 125.186 120.200 -0.007 0.000 2.081 34 E HA 0.406 4.756 4.350 0.000 0.000 0.281 34 E C -0.624 175.974 176.600 -0.003 0.000 0.986 34 E CA -0.928 55.469 56.400 -0.005 0.000 0.796 34 E CB 1.576 31.276 29.700 -0.000 0.000 1.085 34 E HN 0.561 nan 8.360 nan 0.000 0.398 35 L N 6.016 127.235 121.223 -0.007 0.000 2.891 35 L HA -0.051 4.289 4.340 0.000 0.000 0.290 35 L C -1.097 175.778 176.870 0.007 0.000 1.093 35 L CA -0.660 54.177 54.840 -0.004 0.000 1.108 35 L CB -0.832 41.221 42.059 -0.010 0.000 1.488 35 L HN 0.646 nan 8.230 nan 0.000 0.447 36 P HA -0.152 nan 4.420 nan 0.000 0.228 36 P C 0.228 177.539 177.300 0.018 0.000 1.143 36 P CA 0.852 63.960 63.100 0.013 0.000 0.771 36 P CB 0.153 31.861 31.700 0.013 0.000 0.764 37 V N -0.466 119.461 119.914 0.022 0.000 2.962 37 V HA 0.629 4.749 4.120 0.000 0.000 0.313 37 V C -0.174 175.940 176.094 0.032 0.000 1.099 37 V CA -0.975 61.343 62.300 0.029 0.000 0.971 37 V CB 2.765 34.611 31.823 0.038 0.000 1.028 37 V HN -0.084 nan 8.190 nan 0.000 0.430 38 L N 3.405 124.650 121.223 0.036 0.000 2.700 38 L HA 0.546 4.886 4.340 0.000 0.000 0.255 38 L C -2.338 174.559 176.870 0.045 0.000 0.933 38 L CA -0.442 54.422 54.840 0.042 0.000 0.920 38 L CB 1.971 44.053 42.059 0.038 0.000 1.472 38 L HN 0.483 nan 8.230 nan 0.000 0.426 39 L N 6.041 127.297 121.223 0.056 0.000 2.505 39 L HA 0.693 5.033 4.340 0.000 0.000 0.266 39 L C -0.373 176.551 176.870 0.090 0.000 0.954 39 L CA -0.621 54.255 54.840 0.061 0.000 0.852 39 L CB 1.481 43.572 42.059 0.053 0.000 1.282 39 L HN 0.657 nan 8.230 nan 0.000 0.403 40 L N 1.318 122.597 121.223 0.094 0.000 0.593 40 L HA 0.046 4.386 4.340 0.000 0.000 0.356 40 L C 0.168 177.140 176.870 0.170 0.000 0.958 40 L CA 0.656 55.578 54.840 0.138 0.000 1.223 40 L CB -1.275 40.915 42.059 0.218 0.000 0.039 40 L HN 0.961 nan 8.230 nan 0.000 0.092 41 G N -1.395 107.514 108.800 0.181 0.000 2.576 41 G HA2 0.563 4.523 3.960 0.000 0.000 0.290 41 G HA3 0.563 4.523 3.960 0.000 0.000 0.290 41 G C 0.506 175.364 174.900 -0.071 0.000 1.442 41 G CA 0.150 45.346 45.100 0.160 0.000 0.792 41 G HN 1.204 nan 8.290 nan 0.000 0.491 42 G N -0.720 108.025 108.800 -0.092 0.000 2.586 42 G HA2 0.161 4.121 3.960 0.000 0.000 0.215 42 G HA3 0.161 4.121 3.960 0.000 0.000 0.215 42 G C 0.326 175.027 174.900 -0.332 0.000 1.128 42 G CA 0.753 45.587 45.100 -0.443 0.000 0.774 42 G HN 0.408 nan 8.290 nan 0.000 0.543 43 E N 0.580 120.671 120.200 -0.183 0.000 3.659 43 E HA 0.216 4.566 4.350 0.000 0.000 0.217 43 E C -0.033 176.507 176.600 -0.100 0.000 1.141 43 E CA -0.567 55.759 56.400 -0.124 0.000 1.340 43 E CB 0.076 29.737 29.700 -0.066 0.000 1.295 43 E HN 0.323 nan 8.360 nan 0.000 0.434 44 K N 0.186 120.505 120.400 -0.136 0.000 3.490 44 K HA -0.211 4.109 4.320 0.000 0.000 0.273 44 K C 0.772 177.349 176.600 -0.038 0.000 0.916 44 K CA 0.689 56.927 56.287 -0.082 0.000 0.718 44 K CB -1.526 30.936 32.500 -0.064 0.000 1.477 44 K HN 0.242 nan 8.250 nan 0.000 0.452 45 T N -0.264 114.278 114.554 -0.021 0.000 2.643 45 T HA -0.093 4.257 4.350 0.000 0.000 0.264 45 T C 1.159 175.868 174.700 0.015 0.000 1.045 45 T CA 0.939 63.044 62.100 0.007 0.000 1.155 45 T CB -0.089 68.799 68.868 0.033 0.000 0.863 45 T HN 0.539 nan 8.240 nan 0.000 0.420 46 V N 1.580 121.512 119.914 0.029 0.000 3.745 46 V HA -0.172 3.948 4.120 0.000 0.000 0.533 46 V C 0.059 176.171 176.094 0.029 0.000 0.682 46 V CA -0.027 62.292 62.300 0.032 0.000 2.094 46 V CB -0.430 31.405 31.823 0.020 0.000 2.496 46 V HN 0.632 nan 8.190 nan 0.000 0.518 47 V N 4.822 124.755 119.914 0.031 0.000 2.686 47 V HA 0.864 4.984 4.120 0.000 0.000 0.295 47 V C 1.317 177.423 176.094 0.020 0.000 1.057 47 V CA 0.665 62.981 62.300 0.026 0.000 1.012 47 V CB 1.226 33.065 31.823 0.028 0.000 1.006 47 V HN 1.872 nan 8.190 nan 0.000 0.477 48 G N 3.171 111.981 108.800 0.016 0.000 2.551 48 G HA2 0.371 4.331 3.960 0.000 0.000 0.216 48 G HA3 0.371 4.331 3.960 0.000 0.000 0.216 48 G C 0.604 175.511 174.900 0.013 0.000 1.137 48 G CA 0.916 46.023 45.100 0.013 0.000 0.798 48 G HN 1.399 nan 8.290 nan 0.000 0.536 49 T N -5.079 109.484 114.554 0.014 0.000 2.693 49 T HA 0.527 4.877 4.350 0.000 0.000 0.304 49 T C -2.721 171.989 174.700 0.017 0.000 1.471 49 T CA -0.788 61.320 62.100 0.014 0.000 0.993 49 T CB 1.505 70.380 68.868 0.012 0.000 1.554 49 T HN -0.139 nan 8.240 nan 0.000 0.496 50 P HA -0.243 nan 4.420 nan 0.000 0.255 50 P C 0.260 177.573 177.300 0.022 0.000 0.840 50 P CA 0.806 63.917 63.100 0.018 0.000 1.096 50 P CB -0.493 31.217 31.700 0.016 0.000 0.790 51 V N -0.683 119.244 119.914 0.022 0.000 2.775 51 V HA 0.085 4.205 4.120 0.000 0.000 0.299 51 V C 0.775 176.883 176.094 0.024 0.000 1.062 51 V CA -0.426 61.889 62.300 0.025 0.000 1.063 51 V CB 1.221 33.058 31.823 0.023 0.000 0.994 51 V HN 0.269 nan 8.190 nan 0.000 0.483 52 V N 5.459 125.389 119.914 0.028 0.000 2.509 52 V HA 0.018 4.138 4.120 0.000 0.000 0.297 52 V C 1.560 177.667 176.094 0.022 0.000 1.014 52 V CA 0.436 62.752 62.300 0.027 0.000 1.127 52 V CB -0.217 31.626 31.823 0.033 0.000 0.925 52 V HN 1.053 nan 8.190 nan 0.000 0.480 53 E N 4.791 125.002 120.200 0.018 0.000 2.504 53 E HA -0.310 4.040 4.350 0.000 0.000 0.252 53 E C 1.347 177.955 176.600 0.015 0.000 1.018 53 E CA 2.065 58.474 56.400 0.015 0.000 1.151 53 E CB -0.374 29.334 29.700 0.012 0.000 1.081 53 E HN 0.946 nan 8.360 nan 0.000 0.509 54 G N -0.620 108.189 108.800 0.015 0.000 3.839 54 G HA2 0.505 4.465 3.960 0.000 0.000 0.286 54 G HA3 0.505 4.465 3.960 0.000 0.000 0.286 54 G C -0.145 174.764 174.900 0.015 0.000 1.005 54 G CA 0.272 45.381 45.100 0.014 0.000 0.824 54 G HN 0.432 nan 8.290 nan 0.000 0.489 55 A N 0.658 123.489 122.820 0.019 0.000 2.296 55 A HA 0.839 5.159 4.320 0.000 0.000 0.264 55 A C 0.507 178.104 177.584 0.022 0.000 1.097 55 A CA 0.362 52.413 52.037 0.022 0.000 0.811 55 A CB 0.639 19.656 19.000 0.028 0.000 1.072 55 A HN 1.423 nan 8.150 nan 0.000 0.495 56 S N -1.389 114.324 115.700 0.022 0.000 2.606 56 S HA 0.421 4.891 4.470 0.000 0.000 0.290 56 S C -1.118 173.492 174.600 0.017 0.000 1.103 56 S CA -0.120 58.091 58.200 0.019 0.000 0.870 56 S CB 0.478 63.686 63.200 0.014 0.000 1.077 56 S HN 2.092 nan 8.310 nan 0.000 0.448 57 V N 2.381 122.304 119.914 0.014 0.000 2.483 57 V HA 0.857 4.977 4.120 0.000 0.000 0.295 57 V C -0.874 175.220 176.094 -0.000 0.000 1.035 57 V CA -0.422 61.884 62.300 0.009 0.000 0.896 57 V CB 1.415 33.243 31.823 0.009 0.000 0.986 57 V HN 0.980 nan 8.190 nan 0.000 0.447 58 V N 6.601 126.514 119.914 -0.003 0.000 2.417 58 V HA 0.892 5.012 4.120 0.000 0.000 0.291 58 V C 0.412 176.496 176.094 -0.016 0.000 1.024 58 V CA 0.111 62.406 62.300 -0.009 0.000 0.861 58 V CB 1.102 32.921 31.823 -0.006 0.000 0.985 58 V HN 1.244 nan 8.190 nan 0.000 0.436 59 A N 3.567 126.372 122.820 -0.024 0.000 2.413 59 A HA 0.802 5.122 4.320 0.000 0.000 0.307 59 A C -0.637 176.925 177.584 -0.037 0.000 1.087 59 A CA -0.681 51.336 52.037 -0.033 0.000 0.750 59 A CB 1.579 20.551 19.000 -0.046 0.000 1.296 59 A HN 0.808 nan 8.150 nan 0.000 0.423 60 E N 1.012 121.188 120.200 -0.041 0.000 2.156 60 E HA 0.456 4.806 4.350 0.000 0.000 0.279 60 E C -0.517 176.042 176.600 -0.067 0.000 0.965 60 E CA -0.684 55.688 56.400 -0.047 0.000 0.789 60 E CB 1.351 31.027 29.700 -0.040 0.000 1.098 60 E HN 0.741 nan 8.360 nan 0.000 0.397 61 V N 4.494 124.357 119.914 -0.084 0.000 2.439 61 V HA 0.113 4.233 4.120 0.000 0.000 0.271 61 V C 0.941 176.945 176.094 -0.150 0.000 1.040 61 V CA -0.018 62.201 62.300 -0.134 0.000 1.002 61 V CB 0.432 32.153 31.823 -0.169 0.000 1.000 61 V HN 0.842 nan 8.190 nan 0.000 0.477 62 L N 4.786 125.922 121.223 -0.145 0.000 2.313 62 L HA 0.480 4.820 4.340 0.000 0.000 0.214 62 L C 1.351 178.118 176.870 -0.172 0.000 1.119 62 L CA 1.014 55.780 54.840 -0.124 0.000 0.809 62 L CB -0.616 41.393 42.059 -0.084 0.000 0.933 62 L HN 1.072 nan 8.230 nan 0.000 0.449 63 G N -2.168 106.456 108.800 -0.292 0.000 2.356 63 G HA2 0.145 4.105 3.960 0.000 0.000 0.288 63 G HA3 0.145 4.105 3.960 0.000 0.000 0.288 63 G C -1.544 173.009 174.900 -0.578 0.000 1.302 63 G CA -0.863 44.013 45.100 -0.375 0.000 0.887 63 G HN -0.069 nan 8.290 nan 0.000 0.521 64 H N -0.920 118.021 119.070 -0.216 0.000 2.812 64 H HA 0.864 5.420 4.556 0.000 0.000 0.355 64 H C 0.471 175.525 175.328 -0.456 0.000 1.207 64 H CA 0.224 56.069 56.048 -0.338 0.000 1.217 64 H CB 1.685 31.320 29.762 -0.211 0.000 1.874 64 H HN 1.443 nan 8.280 nan 0.000 0.581 65 G N -0.142 108.366 108.800 -0.486 0.000 2.489 65 G HA2 0.460 4.420 3.960 0.000 0.000 0.305 65 G HA3 0.460 4.420 3.960 0.000 0.000 0.305 65 G C -1.514 173.389 174.900 0.004 0.000 1.311 65 G CA -0.928 43.961 45.100 -0.351 0.000 0.813 65 G HN 0.390 nan 8.290 nan 0.000 0.480 66 R N -0.496 120.212 120.500 0.346 0.000 2.561 66 R HA 0.583 4.923 4.340 0.000 0.000 0.297 66 R C 0.593 177.050 176.300 0.263 0.000 0.969 66 R CA -0.340 55.932 56.100 0.287 0.000 0.879 66 R CB 2.058 32.418 30.300 0.100 0.000 1.178 66 R HN 0.862 nan 8.270 nan 0.000 0.445 67 G N 1.730 110.602 108.800 0.121 0.000 2.732 67 G HA2 -0.045 3.915 3.960 0.000 0.000 0.244 67 G HA3 -0.045 3.915 3.960 0.000 0.000 0.244 67 G C -0.329 174.561 174.900 -0.018 0.000 1.226 67 G CA -0.237 44.832 45.100 -0.053 0.000 0.860 67 G HN 0.321 nan 8.290 nan 0.000 0.583 68 K N 0.374 120.750 120.400 -0.040 0.000 2.412 68 K HA 0.087 4.407 4.320 0.000 0.000 0.281 68 K C 0.805 177.409 176.600 0.008 0.000 1.027 68 K CA -0.131 56.149 56.287 -0.012 0.000 0.989 68 K CB 0.500 32.989 32.500 -0.019 0.000 0.935 68 K HN 0.465 nan 8.250 nan 0.000 0.475 69 K N 3.821 124.229 120.400 0.013 0.000 2.561 69 K HA -0.009 4.311 4.320 0.000 0.000 0.280 69 K C -0.535 176.091 176.600 0.042 0.000 0.975 69 K CA 0.466 56.769 56.287 0.026 0.000 1.024 69 K CB 0.235 32.747 32.500 0.020 0.000 0.883 69 K HN 0.611 nan 8.250 nan 0.000 0.496 70 I N 5.858 126.473 120.570 0.076 0.000 2.439 70 I HA 0.147 4.317 4.170 0.000 0.000 0.285 70 I C -0.536 175.626 176.117 0.075 0.000 1.021 70 I CA -0.735 60.609 61.300 0.075 0.000 1.091 70 I CB 1.453 39.513 38.000 0.100 0.000 1.242 70 I HN 0.515 nan 8.210 nan 0.000 0.439 71 L N 7.272 128.523 121.223 0.046 0.000 2.325 71 L HA 0.269 4.609 4.340 0.000 0.000 0.284 71 L C -0.374 176.517 176.870 0.035 0.000 1.089 71 L CA -0.425 54.440 54.840 0.041 0.000 0.836 71 L CB 0.905 42.980 42.059 0.027 0.000 1.184 71 L HN 0.307 nan 8.230 nan 0.000 0.444 72 V N 3.276 123.214 119.914 0.040 0.000 2.304 72 V HA 0.215 4.335 4.120 0.000 0.000 0.269 72 V C 0.274 176.389 176.094 0.035 0.000 1.036 72 V CA -0.341 61.976 62.300 0.027 0.000 0.840 72 V CB 1.027 32.857 31.823 0.011 0.000 1.036 72 V HN 0.839 nan 8.190 nan 0.000 0.466 73 S N 4.554 120.279 115.700 0.042 0.000 2.473 73 S HA 0.755 5.225 4.470 0.000 0.000 0.307 73 S C -0.769 173.889 174.600 0.096 0.000 1.094 73 S CA -0.998 57.237 58.200 0.058 0.000 1.070 73 S CB 1.917 65.148 63.200 0.052 0.000 1.019 73 S HN 0.578 nan 8.310 nan 0.000 0.480 74 K N 1.496 121.972 120.400 0.126 0.000 2.156 74 K HA 0.706 5.026 4.320 0.000 0.000 0.254 74 K C -1.470 175.311 176.600 0.302 0.000 0.950 74 K CA -0.656 55.758 56.287 0.211 0.000 0.849 74 K CB 1.527 34.186 32.500 0.264 0.000 1.100 74 K HN 0.651 nan 8.250 nan 0.000 0.434 75 F N 1.349 121.400 119.950 0.168 0.000 2.604 75 F HA 0.385 4.912 4.527 0.000 0.000 0.316 75 F C -1.694 174.202 175.800 0.159 0.000 1.136 75 F CA -0.630 57.472 58.000 0.170 0.000 0.989 75 F CB 1.502 40.551 39.000 0.081 0.000 1.258 75 F HN 0.253 nan 8.300 nan 0.000 0.451 76 K N 5.175 125.233 120.400 -0.570 0.000 2.463 76 K HA 0.754 5.074 4.320 0.000 0.000 0.255 76 K C -0.612 175.517 176.600 -0.785 0.000 0.942 76 K CA -0.946 55.077 56.287 -0.440 0.000 0.814 76 K CB 2.016 34.348 32.500 -0.281 0.000 1.122 76 K HN 0.758 nan 8.250 nan 0.000 0.425 77 A N 2.308 124.893 122.820 -0.391 0.000 2.346 77 A HA 0.168 4.488 4.320 0.000 0.000 0.252 77 A C -0.050 177.473 177.584 -0.100 0.000 1.089 77 A CA -0.005 51.945 52.037 -0.146 0.000 0.797 77 A CB -0.062 19.070 19.000 0.220 0.000 1.047 77 A HN 0.887 nan 8.150 nan 0.000 0.494 78 K N -1.356 119.028 120.400 -0.027 0.000 3.012 78 K HA -0.145 4.175 4.320 0.000 0.000 0.259 78 K C 0.009 176.583 176.600 -0.044 0.000 0.989 78 K CA 0.816 57.093 56.287 -0.016 0.000 0.728 78 K CB -1.443 31.058 32.500 0.002 0.000 1.260 78 K HN 0.860 nan 8.250 nan 0.000 0.480 79 V N -0.260 119.610 119.914 -0.074 0.000 4.095 79 V HA -0.034 4.086 4.120 0.000 0.000 0.341 79 V C -0.439 175.634 176.094 -0.035 0.000 1.692 79 V CA 0.103 62.370 62.300 -0.055 0.000 1.448 79 V CB 0.418 32.194 31.823 -0.077 0.000 1.023 79 V HN 0.439 nan 8.190 nan 0.000 0.431 80 Q N -0.274 119.491 119.800 -0.059 0.000 2.461 80 Q HA -0.258 4.082 4.340 0.000 0.000 0.273 80 Q C -0.379 175.607 176.000 -0.023 0.000 1.163 80 Q CA 1.366 57.146 55.803 -0.039 0.000 0.929 80 Q CB -2.220 26.512 28.738 -0.010 0.000 1.334 80 Q HN 0.847 nan 8.270 nan 0.000 0.499 81 Y N 0.385 120.558 120.300 -0.213 0.000 2.434 81 Y HA 0.499 5.049 4.550 0.000 0.000 0.341 81 Y C -0.100 175.691 175.900 -0.181 0.000 0.965 81 Y CA -0.793 57.204 58.100 -0.172 0.000 1.205 81 Y CB 0.632 38.990 38.460 -0.170 0.000 1.121 81 Y HN -0.058 nan 8.280 nan 0.000 0.507 82 R N 4.830 125.113 120.500 -0.362 0.000 2.532 82 R HA 0.590 4.930 4.340 0.000 0.000 0.297 82 R C -1.369 174.735 176.300 -0.326 0.000 0.984 82 R CA -0.840 55.143 56.100 -0.196 0.000 0.884 82 R CB 1.414 31.704 30.300 -0.016 0.000 1.182 82 R HN 0.493 nan 8.270 nan 0.000 0.442 83 R N 1.889 122.246 120.500 -0.239 0.000 2.538 83 R HA 0.366 4.706 4.340 0.000 0.000 0.292 83 R C -1.032 175.238 176.300 -0.050 0.000 1.008 83 R CA -0.802 55.184 56.100 -0.189 0.000 0.896 83 R CB 2.213 32.367 30.300 -0.244 0.000 1.187 83 R HN 0.494 nan 8.270 nan 0.000 0.440 84 K N 2.678 123.058 120.400 -0.033 0.000 2.425 84 K HA 0.332 4.652 4.320 0.000 0.000 0.259 84 K C -0.940 175.665 176.600 0.009 0.000 0.978 84 K CA -0.519 55.768 56.287 0.001 0.000 0.883 84 K CB 1.167 33.668 32.500 0.002 0.000 1.110 84 K HN 0.313 nan 8.250 nan 0.000 0.436 85 K N 1.735 122.150 120.400 0.025 0.000 2.164 85 K HA 0.470 4.790 4.320 0.000 0.000 0.258 85 K C -0.685 175.948 176.600 0.056 0.000 0.951 85 K CA -0.531 55.780 56.287 0.040 0.000 0.844 85 K CB 1.849 34.378 32.500 0.049 0.000 1.099 85 K HN 0.671 nan 8.250 nan 0.000 0.435 86 G N 2.129 110.966 108.800 0.062 0.000 2.370 86 G HA2 0.320 4.280 3.960 0.000 0.000 0.317 86 G HA3 0.320 4.280 3.960 0.000 0.000 0.317 86 G C -1.574 173.393 174.900 0.111 0.000 1.162 86 G CA -0.154 44.986 45.100 0.067 0.000 0.922 86 G HN 0.675 nan 8.290 nan 0.000 0.454 87 H N 1.409 120.487 119.070 0.013 0.000 2.600 87 H HA 0.658 5.214 4.556 0.000 0.000 0.357 87 H C -0.321 175.018 175.328 0.018 0.000 1.106 87 H CA -0.838 55.219 56.048 0.016 0.000 1.193 87 H CB 1.395 31.167 29.762 0.016 0.000 1.594 87 H HN 0.423 nan 8.280 nan 0.000 0.526 88 R N 4.021 124.243 120.500 -0.462 0.000 2.521 88 R HA 0.122 4.462 4.340 0.000 0.000 0.295 88 R C -1.167 174.932 176.300 -0.336 0.000 1.183 88 R CA -0.996 54.960 56.100 -0.240 0.000 0.957 88 R CB 1.627 31.860 30.300 -0.112 0.000 1.171 88 R HN 0.498 nan 8.270 nan 0.000 0.494 89 Q N 4.683 124.397 119.800 -0.143 0.000 2.286 89 Q HA 0.153 4.493 4.340 0.000 0.000 0.267 89 Q C -2.171 173.872 176.000 0.072 0.000 1.028 89 Q CA -1.545 54.259 55.803 0.001 0.000 0.901 89 Q CB 0.763 29.593 28.738 0.153 0.000 1.183 89 Q HN 0.250 nan 8.270 nan 0.000 0.392 90 P HA 0.145 nan 4.420 nan 0.000 0.278 90 P C -1.476 175.984 177.300 0.266 0.000 1.238 90 P CA -0.194 63.001 63.100 0.158 0.000 0.794 90 P CB 0.505 32.226 31.700 0.036 0.000 0.955 91 Y N -1.570 118.754 120.300 0.040 0.000 2.638 91 Y HA 0.780 5.330 4.550 0.000 0.000 0.339 91 Y C -0.967 175.010 175.900 0.128 0.000 1.084 91 Y CA -1.553 56.585 58.100 0.065 0.000 1.068 91 Y CB 0.745 39.234 38.460 0.048 0.000 1.294 91 Y HN 0.392 nan 8.280 nan 0.000 0.480 92 T N 0.817 115.415 114.554 0.074 0.000 2.848 92 T HA 0.360 4.710 4.350 0.000 0.000 0.285 92 T C -1.523 173.152 174.700 -0.041 0.000 0.995 92 T CA -0.556 61.544 62.100 0.000 0.000 0.970 92 T CB 1.020 69.991 68.868 0.172 0.000 0.976 92 T HN 0.837 nan 8.240 nan 0.000 0.441 93 E N 4.934 125.047 120.200 -0.145 0.000 2.115 93 E HA 0.498 4.848 4.350 0.000 0.000 0.282 93 E C -0.537 176.010 176.600 -0.088 0.000 0.987 93 E CA -0.572 55.804 56.400 -0.041 0.000 0.797 93 E CB 0.659 30.352 29.700 -0.011 0.000 1.086 93 E HN 0.597 nan 8.360 nan 0.000 0.397 94 L N 4.074 125.258 121.223 -0.066 0.000 2.400 94 L HA 0.544 4.884 4.340 0.000 0.000 0.264 94 L C -0.263 176.572 176.870 -0.058 0.000 1.061 94 L CA -1.059 53.735 54.840 -0.077 0.000 0.799 94 L CB 1.086 43.092 42.059 -0.088 0.000 1.240 94 L HN 0.517 nan 8.230 nan 0.000 0.461 95 L N 2.322 123.512 121.223 -0.054 0.000 2.457 95 L HA 0.399 4.739 4.340 0.000 0.000 0.266 95 L C -0.718 176.130 176.870 -0.037 0.000 0.979 95 L CA -0.699 54.117 54.840 -0.040 0.000 0.857 95 L CB 1.255 43.292 42.059 -0.036 0.000 1.213 95 L HN 0.396 nan 8.230 nan 0.000 0.418 96 I N 4.987 125.537 120.570 -0.034 0.000 2.662 96 I HA -0.002 4.168 4.170 0.000 0.000 0.285 96 I C 1.084 177.190 176.117 -0.018 0.000 1.161 96 I CA 0.391 61.675 61.300 -0.027 0.000 1.415 96 I CB 0.870 38.855 38.000 -0.025 0.000 1.385 96 I HN 0.701 nan 8.210 nan 0.000 0.552 97 K N 5.316 125.707 120.400 -0.015 0.000 2.108 97 K HA 0.106 4.426 4.320 0.000 0.000 0.204 97 K C 0.373 176.972 176.600 -0.003 0.000 1.036 97 K CA 0.897 57.178 56.287 -0.010 0.000 0.965 97 K CB 0.406 32.900 32.500 -0.012 0.000 0.804 97 K HN 0.804 nan 8.250 nan 0.000 0.454 98 E N 0.580 120.780 120.200 -0.000 0.000 2.372 98 E HA 0.147 4.497 4.350 0.000 0.000 0.279 98 E C 0.186 176.792 176.600 0.011 0.000 0.946 98 E CA -0.480 55.924 56.400 0.007 0.000 0.769 98 E CB 1.149 30.853 29.700 0.006 0.000 1.230 98 E HN -0.078 nan 8.360 nan 0.000 0.442 99 I N 0.164 120.745 120.570 0.019 0.000 3.812 99 I HA 0.158 4.328 4.170 0.000 0.000 0.319 99 I C 0.453 176.587 176.117 0.027 0.000 1.353 99 I CA -0.552 60.764 61.300 0.028 0.000 1.170 99 I CB -1.719 36.308 38.000 0.045 0.000 1.057 99 I HN 0.547 nan 8.210 nan 0.000 0.411 100 R N 1.632 122.144 120.500 0.019 0.000 3.147 100 R HA 0.414 4.754 4.340 0.000 0.000 0.230 100 R C 0.264 176.574 176.300 0.018 0.000 1.549 100 R CA 0.444 56.554 56.100 0.017 0.000 1.025 100 R CB -1.515 28.792 30.300 0.012 0.000 1.180 100 R HN 0.402 nan 8.270 nan 0.000 0.575 101 G N 0.000 108.814 108.800 0.023 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 45.114 45.100 0.023 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925