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 1id2_1_B DATA FIRST_RESID 1 DATA SEQUENCE QDKITVTSEK PVAAADVPAD AVVVGIEKMK YLTPEVTIKA GETVYWVNGE DATA SEQUENCE VMPHNVAFKK GIVGEDAFRG EMMTKDQAYA ITFNEAGSYD YFCTPHPFMR DATA SEQUENCE GKVIVE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.956 176.000 -0.073 0.000 1.003 1 Q CA 0.000 55.764 55.803 -0.066 0.000 1.022 1 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 2 D N -0.195 120.135 120.400 -0.116 0.000 3.816 2 D HA 0.308 4.948 4.640 0.000 0.000 0.272 2 D C 0.063 176.299 176.300 -0.108 0.000 1.509 2 D CA -0.601 53.333 54.000 -0.110 0.000 1.003 2 D CB 0.680 41.385 40.800 -0.158 0.000 1.333 2 D HN 0.283 nan 8.370 nan 0.000 0.648 3 K N 0.080 120.417 120.400 -0.106 0.000 2.426 3 K HA 0.271 4.591 4.320 0.000 0.000 0.193 3 K C 0.231 176.709 176.600 -0.203 0.000 1.028 3 K CA 0.402 56.649 56.287 -0.066 0.000 1.047 3 K CB -0.022 32.533 32.500 0.092 0.000 0.821 3 K HN 0.321 nan 8.250 nan 0.000 0.513 4 I N -3.362 116.995 120.570 -0.355 0.000 3.002 4 I HA 0.467 4.638 4.170 0.000 0.000 0.310 4 I C -0.981 174.869 176.117 -0.445 0.000 1.087 4 I CA -0.829 60.129 61.300 -0.569 0.000 1.017 4 I CB 2.616 40.056 38.000 -0.934 0.000 1.226 4 I HN -0.323 nan 8.210 nan 0.000 0.443 5 T N 2.585 116.868 114.554 -0.451 0.000 2.991 5 T HA 0.411 4.761 4.350 0.000 0.000 0.303 5 T C -0.780 173.715 174.700 -0.341 0.000 1.015 5 T CA -0.426 61.478 62.100 -0.326 0.000 1.007 5 T CB 1.878 70.612 68.868 -0.223 0.000 1.034 5 T HN 0.434 nan 8.240 nan 0.000 0.446 6 V N 4.252 123.998 119.914 -0.281 0.000 2.334 6 V HA 0.182 4.303 4.120 0.000 0.000 0.267 6 V C 1.708 177.694 176.094 -0.180 0.000 1.040 6 V CA -0.244 61.908 62.300 -0.247 0.000 0.866 6 V CB 0.568 32.320 31.823 -0.119 0.000 1.019 6 V HN 1.165 nan 8.190 nan 0.000 0.468 7 T N 1.152 115.589 114.554 -0.195 0.000 2.821 7 T HA -0.066 4.284 4.350 0.000 0.000 0.267 7 T C 0.935 175.578 174.700 -0.096 0.000 1.046 7 T CA 1.010 63.033 62.100 -0.130 0.000 1.139 7 T CB 0.100 68.897 68.868 -0.119 0.000 0.871 7 T HN 0.536 nan 8.240 nan 0.000 0.454 8 S N 0.054 115.678 115.700 -0.127 0.000 2.561 8 S HA 0.324 4.795 4.470 0.000 0.000 0.303 8 S C 0.539 175.093 174.600 -0.077 0.000 1.110 8 S CA -0.741 57.415 58.200 -0.074 0.000 1.034 8 S CB 1.696 64.870 63.200 -0.043 0.000 1.010 8 S HN 0.158 nan 8.310 nan 0.000 0.482 9 E N 3.008 123.225 120.200 0.028 0.000 2.158 9 E HA 0.056 4.407 4.350 0.000 0.000 0.191 9 E C -0.032 176.714 176.600 0.244 0.000 0.982 9 E CA 0.748 57.238 56.400 0.151 0.000 0.823 9 E CB 0.216 29.992 29.700 0.128 0.000 0.766 9 E HN 0.607 nan 8.360 nan 0.000 0.468 10 K N 1.607 122.093 120.400 0.144 0.000 2.295 10 K HA 0.150 4.470 4.320 0.000 0.000 0.270 10 K C -2.418 174.310 176.600 0.214 0.000 1.011 10 K CA -1.614 54.762 56.287 0.148 0.000 0.953 10 K CB 0.296 32.846 32.500 0.083 0.000 0.956 10 K HN -0.084 nan 8.250 nan 0.000 0.477 11 P HA -0.050 nan 4.420 nan 0.000 0.269 11 P C -0.528 176.867 177.300 0.158 0.000 1.209 11 P CA -0.347 62.914 63.100 0.269 0.000 0.776 11 P CB 0.687 32.509 31.700 0.204 0.000 0.876 12 V N -0.647 119.358 119.914 0.152 0.000 3.284 12 V HA 0.901 5.021 4.120 0.000 0.000 0.309 12 V C -0.166 175.989 176.094 0.102 0.000 1.190 12 V CA -1.411 60.952 62.300 0.105 0.000 1.038 12 V CB 0.952 32.829 31.823 0.090 0.000 1.198 12 V HN 0.556 nan 8.190 nan 0.000 0.465 13 A N -0.214 122.650 122.820 0.073 0.000 2.340 13 A HA 0.751 5.071 4.320 0.000 0.000 0.268 13 A C 1.427 179.046 177.584 0.059 0.000 1.100 13 A CA 0.024 52.097 52.037 0.061 0.000 0.803 13 A CB 0.697 19.721 19.000 0.040 0.000 1.043 13 A HN 2.044 nan 8.150 nan 0.000 0.488 14 A N 1.596 124.449 122.820 0.055 0.000 2.076 14 A HA 0.108 4.428 4.320 0.000 0.000 0.220 14 A C 2.154 179.739 177.584 0.001 0.000 1.160 14 A CA 2.194 54.253 52.037 0.037 0.000 0.653 14 A CB -0.773 18.251 19.000 0.040 0.000 0.801 14 A HN 1.669 nan 8.150 nan 0.000 0.455 15 A N -0.182 122.642 122.820 0.006 0.000 2.067 15 A HA -0.104 4.216 4.320 0.000 0.000 0.219 15 A C 1.415 178.986 177.584 -0.021 0.000 1.158 15 A CA 1.562 53.594 52.037 -0.008 0.000 0.661 15 A CB -0.301 18.700 19.000 0.001 0.000 0.801 15 A HN 0.441 nan 8.150 nan 0.000 0.452 16 D N -0.427 119.967 120.400 -0.010 0.000 2.340 16 D HA 0.127 4.767 4.640 0.000 0.000 0.220 16 D C 0.244 176.504 176.300 -0.067 0.000 1.039 16 D CA 0.180 54.172 54.000 -0.014 0.000 0.866 16 D CB 0.042 40.857 40.800 0.025 0.000 0.913 16 D HN 0.184 nan 8.370 nan 0.000 0.523 17 V N 3.641 123.476 119.914 -0.132 0.000 2.555 17 V HA 0.166 4.286 4.120 0.000 0.000 0.286 17 V C -1.569 174.337 176.094 -0.314 0.000 1.044 17 V CA -1.074 61.011 62.300 -0.359 0.000 1.026 17 V CB 0.984 32.610 31.823 -0.328 0.000 0.981 17 V HN 0.042 nan 8.190 nan 0.000 0.480 18 P HA 0.378 nan 4.420 nan 0.000 0.280 18 P C 0.173 177.354 177.300 -0.198 0.000 1.272 18 P CA -0.573 62.391 63.100 -0.228 0.000 0.819 18 P CB 1.600 33.199 31.700 -0.168 0.000 1.122 19 A N -0.069 122.682 122.820 -0.114 0.000 2.072 19 A HA -0.076 4.245 4.320 0.000 0.000 0.216 19 A C 1.859 179.404 177.584 -0.066 0.000 1.156 19 A CA 1.000 52.987 52.037 -0.084 0.000 0.701 19 A CB -0.887 18.079 19.000 -0.055 0.000 0.816 19 A HN 0.529 nan 8.150 nan 0.000 0.458 20 D N 0.617 120.982 120.400 -0.058 0.000 2.183 20 D HA 0.072 4.712 4.640 0.000 0.000 0.203 20 D C 1.207 177.490 176.300 -0.028 0.000 0.969 20 D CA 0.861 54.843 54.000 -0.031 0.000 0.842 20 D CB -0.199 40.594 40.800 -0.012 0.000 0.957 20 D HN 0.380 nan 8.370 nan 0.000 0.484 21 A N 0.399 123.180 122.820 -0.065 0.000 2.583 21 A HA 0.060 4.380 4.320 0.000 0.000 0.231 21 A C 0.242 177.837 177.584 0.018 0.000 1.065 21 A CA 0.090 52.111 52.037 -0.026 0.000 0.760 21 A CB 0.490 19.286 19.000 -0.341 0.000 1.001 21 A HN 0.024 nan 8.150 nan 0.000 0.509 22 V N 2.986 122.958 119.914 0.097 0.000 2.385 22 V HA 0.404 4.524 4.120 0.000 0.000 0.269 22 V C 0.086 176.182 176.094 0.002 0.000 1.043 22 V CA -0.070 62.239 62.300 0.015 0.000 0.906 22 V CB 0.886 32.693 31.823 -0.027 0.000 0.995 22 V HN 0.805 nan 8.190 nan 0.000 0.467 23 V N 7.151 127.033 119.914 -0.053 0.000 2.588 23 V HA 0.648 4.769 4.120 0.000 0.000 0.304 23 V C -0.647 175.373 176.094 -0.123 0.000 1.042 23 V CA -0.302 61.953 62.300 -0.076 0.000 0.877 23 V CB 2.297 34.101 31.823 -0.032 0.000 0.996 23 V HN 0.539 nan 8.190 nan 0.000 0.425 24 V N 6.770 126.549 119.914 -0.225 0.000 2.370 24 V HA 0.697 4.817 4.120 0.000 0.000 0.283 24 V C 0.921 177.054 176.094 0.065 0.000 1.023 24 V CA 0.153 62.380 62.300 -0.121 0.000 0.857 24 V CB 1.276 32.912 31.823 -0.312 0.000 0.985 24 V HN 1.066 nan 8.190 nan 0.000 0.443 25 G N 4.554 113.418 108.800 0.107 0.000 2.448 25 G HA2 0.686 4.646 3.960 0.000 0.000 0.285 25 G HA3 0.686 4.646 3.960 0.000 0.000 0.285 25 G C -0.741 174.258 174.900 0.166 0.000 1.176 25 G CA -0.479 44.700 45.100 0.131 0.000 0.852 25 G HN 0.629 nan 8.290 nan 0.000 0.530 26 I N 0.777 121.415 120.570 0.114 0.000 2.410 26 I HA 0.417 4.587 4.170 0.000 0.000 0.286 26 I C -0.617 175.462 176.117 -0.063 0.000 1.009 26 I CA -0.515 60.770 61.300 -0.025 0.000 1.111 26 I CB 2.137 40.078 38.000 -0.099 0.000 1.262 26 I HN 0.435 nan 8.210 nan 0.000 0.443 27 E N 5.787 125.932 120.200 -0.092 0.000 2.352 27 E HA 0.377 4.727 4.350 0.000 0.000 0.280 27 E C -1.028 175.541 176.600 -0.053 0.000 0.930 27 E CA -0.805 55.571 56.400 -0.041 0.000 0.765 27 E CB 1.403 31.105 29.700 0.004 0.000 1.219 27 E HN 0.360 nan 8.360 nan 0.000 0.434 28 K N 4.820 125.211 120.400 -0.014 0.000 3.096 28 K HA -0.164 4.156 4.320 0.000 0.000 0.266 28 K C -0.440 176.153 176.600 -0.011 0.000 1.043 28 K CA 0.819 57.106 56.287 0.000 0.000 0.758 28 K CB -0.903 31.599 32.500 0.003 0.000 1.260 28 K HN 0.737 nan 8.250 nan 0.000 0.481 29 M N -2.095 117.481 119.600 -0.039 0.000 2.537 29 M HA -0.237 4.243 4.480 0.000 0.000 0.205 29 M C -0.033 176.215 176.300 -0.087 0.000 0.450 29 M CA 1.902 57.187 55.300 -0.025 0.000 0.553 29 M CB -2.419 30.255 32.600 0.123 0.000 2.046 29 M HN 0.575 nan 8.290 nan 0.000 0.797 30 K N -1.756 118.509 120.400 -0.225 0.000 2.575 30 K HA 0.607 4.927 4.320 0.000 0.000 0.279 30 K C -1.409 175.037 176.600 -0.258 0.000 0.969 30 K CA -0.938 55.234 56.287 -0.192 0.000 0.868 30 K CB 1.449 33.947 32.500 -0.004 0.000 1.457 30 K HN -0.083 nan 8.250 nan 0.000 0.426 31 Y N 1.672 122.005 120.300 0.054 0.000 2.393 31 Y HA 0.142 4.692 4.550 0.000 0.000 0.338 31 Y C 1.164 177.125 175.900 0.102 0.000 1.029 31 Y CA -0.680 57.499 58.100 0.131 0.000 1.239 31 Y CB 0.927 39.539 38.460 0.253 0.000 1.170 31 Y HN 0.518 nan 8.280 nan 0.000 0.515 32 L N 2.006 123.363 121.223 0.223 0.000 2.240 32 L HA -0.005 4.335 4.340 0.000 0.000 0.211 32 L C 0.828 177.774 176.870 0.126 0.000 1.106 32 L CA 1.302 56.221 54.840 0.131 0.000 0.793 32 L CB -0.327 41.787 42.059 0.090 0.000 0.927 32 L HN 0.569 nan 8.230 nan 0.000 0.446 33 T N 0.416 115.063 114.554 0.155 0.000 3.060 33 T HA 0.284 4.634 4.350 0.000 0.000 0.367 33 T C -1.955 172.830 174.700 0.142 0.000 1.229 33 T CA -0.833 61.333 62.100 0.110 0.000 1.104 33 T CB 1.446 70.350 68.868 0.060 0.000 1.083 33 T HN -0.043 nan 8.240 nan 0.000 0.524 34 P HA 0.127 nan 4.420 nan 0.000 0.240 34 P C 0.168 177.502 177.300 0.056 0.000 1.190 34 P CA 0.405 63.571 63.100 0.111 0.000 0.781 34 P CB 0.608 32.363 31.700 0.092 0.000 0.931 35 E N 0.656 120.891 120.200 0.059 0.000 2.246 35 E HA 0.430 4.780 4.350 0.000 0.000 0.266 35 E C -1.406 175.216 176.600 0.036 0.000 0.880 35 E CA -0.990 55.438 56.400 0.048 0.000 0.762 35 E CB 2.170 31.887 29.700 0.029 0.000 1.180 35 E HN -0.210 nan 8.360 nan 0.000 0.416 36 V N 0.688 120.618 119.914 0.027 0.000 2.876 36 V HA 0.756 4.876 4.120 0.000 0.000 0.312 36 V C -0.514 175.561 176.094 -0.032 0.000 1.085 36 V CA -0.654 61.636 62.300 -0.017 0.000 0.945 36 V CB 1.586 33.371 31.823 -0.062 0.000 1.017 36 V HN 0.674 nan 8.190 nan 0.000 0.428 37 T N 4.282 118.816 114.554 -0.034 0.000 2.840 37 T HA 0.767 5.117 4.350 0.000 0.000 0.287 37 T C -0.545 174.132 174.700 -0.038 0.000 0.991 37 T CA -0.370 61.711 62.100 -0.031 0.000 0.964 37 T CB 0.753 69.616 68.868 -0.008 0.000 0.954 37 T HN 1.188 nan 8.240 nan 0.000 0.438 38 I N 0.852 121.392 120.570 -0.051 0.000 3.264 38 I HA 0.766 4.936 4.170 0.000 0.000 0.309 38 I C -0.613 175.497 176.117 -0.011 0.000 1.099 38 I CA -1.516 59.761 61.300 -0.038 0.000 0.989 38 I CB 1.603 39.568 38.000 -0.058 0.000 1.250 38 I HN 0.264 nan 8.210 nan 0.000 0.478 39 K N 1.552 121.953 120.400 0.001 0.000 2.095 39 K HA 0.643 4.963 4.320 0.000 0.000 0.252 39 K C -0.465 176.152 176.600 0.027 0.000 0.977 39 K CA -0.663 55.633 56.287 0.015 0.000 0.900 39 K CB 1.755 34.262 32.500 0.012 0.000 1.060 39 K HN 0.831 nan 8.250 nan 0.000 0.449 40 A N -0.004 122.839 122.820 0.038 0.000 2.462 40 A HA 0.450 4.770 4.320 0.000 0.000 0.243 40 A C 1.158 178.758 177.584 0.027 0.000 1.076 40 A CA 0.956 53.022 52.037 0.048 0.000 0.773 40 A CB -0.494 18.537 19.000 0.052 0.000 1.010 40 A HN 0.889 nan 8.150 nan 0.000 0.493 41 G N 0.953 109.765 108.800 0.020 0.000 2.213 41 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 41 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 41 G C 0.196 175.094 174.900 -0.003 0.000 0.991 41 G CA 0.563 45.662 45.100 -0.002 0.000 0.629 41 G HN 0.987 nan 8.290 nan 0.000 0.517 42 E N 0.714 120.925 120.200 0.018 0.000 2.319 42 E HA 0.636 4.987 4.350 0.000 0.000 0.268 42 E C -0.082 176.529 176.600 0.019 0.000 1.050 42 E CA 0.026 56.435 56.400 0.016 0.000 0.878 42 E CB 0.786 30.497 29.700 0.018 0.000 1.066 42 E HN 0.131 nan 8.360 nan 0.000 0.406 43 T N 1.792 116.329 114.554 -0.029 0.000 2.823 43 T HA 0.432 4.782 4.350 0.000 0.000 0.279 43 T C -0.847 173.734 174.700 -0.197 0.000 0.998 43 T CA -0.699 61.310 62.100 -0.152 0.000 0.994 43 T CB 1.219 69.894 68.868 -0.322 0.000 0.960 43 T HN 0.181 nan 8.240 nan 0.000 0.448 44 V N 3.405 123.197 119.914 -0.203 0.000 2.483 44 V HA 0.468 4.588 4.120 0.000 0.000 0.295 44 V C -1.149 174.621 176.094 -0.541 0.000 1.035 44 V CA -0.871 61.213 62.300 -0.359 0.000 0.896 44 V CB 0.942 32.472 31.823 -0.488 0.000 0.986 44 V HN 0.791 nan 8.190 nan 0.000 0.447 45 Y N 2.177 122.264 120.300 -0.354 0.000 2.352 45 Y HA 0.493 5.043 4.550 0.001 0.000 0.339 45 Y C -0.090 175.655 175.900 -0.258 0.000 0.992 45 Y CA -0.696 57.316 58.100 -0.147 0.000 1.100 45 Y CB 1.515 39.944 38.460 -0.053 0.000 1.192 45 Y HN 0.536 nan 8.280 nan 0.000 0.458 46 W N 3.325 124.760 121.300 0.225 0.000 2.520 46 W HA 0.635 5.295 4.660 -0.000 0.000 0.323 46 W C -1.300 175.337 176.519 0.196 0.000 1.062 46 W CA -0.926 56.534 57.345 0.192 0.000 1.215 46 W CB 2.051 31.616 29.460 0.174 0.000 1.340 46 W HN 0.120 nan 8.180 nan 0.000 0.516 47 V N 3.495 123.602 119.914 0.322 0.000 2.483 47 V HA 0.086 4.206 4.120 0.000 0.000 0.297 47 V C 0.004 176.220 176.094 0.205 0.000 1.027 47 V CA -0.922 61.514 62.300 0.228 0.000 0.855 47 V CB 1.484 33.389 31.823 0.136 0.000 0.995 47 V HN 0.389 nan 8.190 nan 0.000 0.424 48 N N 3.576 122.392 118.700 0.193 0.000 2.411 48 N HA 0.271 5.011 4.740 0.000 0.000 0.259 48 N C 1.072 176.657 175.510 0.124 0.000 1.103 48 N CA 0.407 53.557 53.050 0.167 0.000 0.954 48 N CB 1.828 40.429 38.487 0.190 0.000 1.085 48 N HN 0.773 nan 8.380 nan 0.000 0.485 49 G N 2.486 111.346 108.800 0.100 0.000 2.880 49 G HA2 -0.008 3.952 3.960 0.000 0.000 0.209 49 G HA3 -0.008 3.952 3.960 0.000 0.000 0.209 49 G C 0.115 175.059 174.900 0.073 0.000 1.157 49 G CA 0.084 45.229 45.100 0.075 0.000 0.779 49 G HN 0.738 nan 8.290 nan 0.000 0.539 50 E N -1.151 119.109 120.200 0.100 0.000 2.410 50 E HA 0.416 4.766 4.350 0.000 0.000 0.269 50 E C 0.904 177.554 176.600 0.082 0.000 0.937 50 E CA -0.620 55.833 56.400 0.089 0.000 0.793 50 E CB 1.542 31.304 29.700 0.103 0.000 1.314 50 E HN 0.049 nan 8.360 nan 0.000 0.447 51 V N -1.781 118.163 119.914 0.049 0.000 2.809 51 V HA 0.001 4.121 4.120 0.000 0.000 0.256 51 V C 1.103 177.192 176.094 -0.008 0.000 1.080 51 V CA 0.725 63.039 62.300 0.023 0.000 1.102 51 V CB -0.697 31.135 31.823 0.014 0.000 0.705 51 V HN 0.717 nan 8.190 nan 0.000 0.475 52 M N 3.869 123.458 119.600 -0.018 0.000 2.303 52 M HA 0.318 4.798 4.480 0.000 0.000 0.350 52 M C -2.398 173.729 176.300 -0.288 0.000 1.518 52 M CA -2.313 52.907 55.300 -0.133 0.000 1.070 52 M CB 0.101 32.620 32.600 -0.135 0.000 1.910 52 M HN 0.099 nan 8.290 nan 0.000 0.458 53 P HA 0.150 nan 4.420 nan 0.000 0.276 53 P C -1.290 175.757 177.300 -0.422 0.000 1.230 53 P CA 0.329 63.291 63.100 -0.230 0.000 0.776 53 P CB 0.485 32.106 31.700 -0.132 0.000 0.888 54 H N 1.741 120.803 119.070 -0.014 0.000 2.928 54 H HA 0.401 4.957 4.556 0.000 0.000 0.371 54 H C 0.233 175.484 175.328 -0.129 0.000 1.186 54 H CA -0.300 55.721 56.048 -0.044 0.000 1.134 54 H CB 2.565 32.305 29.762 -0.037 0.000 1.824 54 H HN 0.541 nan 8.280 nan 0.000 0.554 55 N N -0.142 118.515 118.700 -0.072 0.000 3.278 55 N HA 0.364 5.104 4.740 0.000 0.000 0.307 55 N C -1.443 173.876 175.510 -0.318 0.000 1.551 55 N CA -0.662 52.227 53.050 -0.268 0.000 0.794 55 N CB 1.841 40.096 38.487 -0.386 0.000 1.770 55 N HN 0.339 nan 8.380 nan 0.000 0.612 56 V N -1.363 118.208 119.914 -0.572 0.000 2.588 56 V HA 0.908 5.028 4.120 0.000 0.000 0.304 56 V C -1.148 174.525 176.094 -0.702 0.000 1.042 56 V CA -0.312 61.554 62.300 -0.725 0.000 0.877 56 V CB 0.619 31.652 31.823 -1.317 0.000 0.996 56 V HN 1.199 nan 8.190 nan 0.000 0.425 57 A N 5.872 128.177 122.820 -0.860 0.000 2.498 57 A HA 0.970 5.290 4.320 0.000 0.000 0.298 57 A C -1.551 175.556 177.584 -0.795 0.000 1.075 57 A CA -0.555 50.988 52.037 -0.823 0.000 0.714 57 A CB 1.626 19.952 19.000 -1.124 0.000 1.299 57 A HN 0.897 nan 8.150 nan 0.000 0.407 58 F N 0.889 120.853 119.950 0.024 0.000 2.556 58 F HA 0.495 5.022 4.527 -0.000 0.000 0.314 58 F C 0.456 176.461 175.800 0.341 0.000 1.106 58 F CA -0.602 57.571 58.000 0.287 0.000 0.911 58 F CB 2.341 41.534 39.000 0.322 0.000 1.190 58 F HN 0.523 nan 8.300 nan 0.000 0.448 59 K N 1.590 122.342 120.400 0.585 0.000 2.149 59 K HA 0.226 4.546 4.320 0.000 0.000 0.245 59 K C -0.093 176.673 176.600 0.277 0.000 1.024 59 K CA -0.658 55.852 56.287 0.371 0.000 0.899 59 K CB 0.495 33.135 32.500 0.234 0.000 1.038 59 K HN 0.501 nan 8.250 nan 0.000 0.496 60 K N 0.303 120.815 120.400 0.186 0.000 2.561 60 K HA -0.126 4.194 4.320 0.000 0.000 0.280 60 K C 0.855 177.526 176.600 0.118 0.000 0.975 60 K CA 1.243 57.611 56.287 0.134 0.000 1.024 60 K CB -0.030 32.525 32.500 0.092 0.000 0.883 60 K HN 0.881 nan 8.250 nan 0.000 0.496 61 G N 1.915 110.771 108.800 0.093 0.000 2.159 61 G HA2 -0.267 3.693 3.960 0.000 0.000 0.256 61 G HA3 -0.267 3.693 3.960 0.000 0.000 0.256 61 G C 0.603 175.540 174.900 0.061 0.000 0.977 61 G CA 0.389 45.526 45.100 0.063 0.000 0.652 61 G HN 0.614 nan 8.290 nan 0.000 0.531 62 I N -0.348 120.283 120.570 0.102 0.000 3.136 62 I HA 0.095 4.265 4.170 0.000 0.000 0.262 62 I C 2.430 178.588 176.117 0.068 0.000 1.132 62 I CA 1.177 62.536 61.300 0.098 0.000 1.450 62 I CB 0.191 38.344 38.000 0.254 0.000 1.315 62 I HN 0.220 nan 8.210 nan 0.000 0.460 63 V N -2.067 117.870 119.914 0.039 0.000 3.644 63 V HA 0.615 4.735 4.120 0.000 0.000 0.267 63 V C 0.777 176.856 176.094 -0.025 0.000 1.277 63 V CA 0.476 62.751 62.300 -0.041 0.000 1.096 63 V CB -0.425 31.167 31.823 -0.384 0.000 0.828 63 V HN 0.372 nan 8.190 nan 0.000 0.446 64 G N 0.828 109.637 108.800 0.015 0.000 2.428 64 G HA2 0.292 4.252 3.960 0.000 0.000 0.305 64 G HA3 0.292 4.252 3.960 0.000 0.000 0.305 64 G C 0.102 175.025 174.900 0.040 0.000 1.260 64 G CA 0.254 45.364 45.100 0.017 0.000 0.853 64 G HN 0.227 nan 8.290 nan 0.000 0.480 65 E N -0.552 119.669 120.200 0.036 0.000 2.216 65 E HA 0.043 4.393 4.350 0.000 0.000 0.192 65 E C -0.217 176.417 176.600 0.057 0.000 0.988 65 E CA 0.804 57.228 56.400 0.040 0.000 0.834 65 E CB 0.095 29.812 29.700 0.028 0.000 0.772 65 E HN 0.294 nan 8.360 nan 0.000 0.479 66 D N 0.597 121.037 120.400 0.068 0.000 2.268 66 D HA 0.382 5.022 4.640 0.000 0.000 0.249 66 D C -0.529 175.850 176.300 0.132 0.000 1.008 66 D CA -0.237 53.815 54.000 0.086 0.000 0.939 66 D CB 1.695 42.540 40.800 0.076 0.000 1.170 66 D HN 0.265 nan 8.370 nan 0.000 0.468 67 A N 0.859 123.765 122.820 0.144 0.000 2.406 67 A HA 0.340 4.660 4.320 0.000 0.000 0.243 67 A C -0.690 177.039 177.584 0.241 0.000 1.082 67 A CA 0.009 52.167 52.037 0.202 0.000 0.786 67 A CB 0.097 19.199 19.000 0.169 0.000 1.029 67 A HN 0.515 nan 8.150 nan 0.000 0.495 68 F N 1.210 121.253 119.950 0.154 0.000 2.507 68 F HA 0.628 5.155 4.527 -0.000 0.000 0.325 68 F C 0.164 176.003 175.800 0.066 0.000 1.116 68 F CA -0.738 57.339 58.000 0.129 0.000 0.930 68 F CB 1.384 40.505 39.000 0.201 0.000 1.146 68 F HN 0.587 nan 8.300 nan 0.000 0.447 69 R N 4.832 124.793 120.500 -0.897 0.000 2.422 69 R HA 0.438 4.778 4.340 0.000 0.000 0.307 69 R C -0.237 175.445 176.300 -1.029 0.000 1.004 69 R CA -0.580 55.045 56.100 -0.791 0.000 0.882 69 R CB 1.023 31.072 30.300 -0.419 0.000 1.164 69 R HN 0.937 nan 8.270 nan 0.000 0.489 70 G N 2.384 110.589 108.800 -0.992 0.000 2.667 70 G HA2 0.026 3.986 3.960 0.000 0.000 0.250 70 G HA3 0.026 3.986 3.960 0.000 0.000 0.250 70 G C -0.300 174.228 174.900 -0.620 0.000 1.212 70 G CA -0.449 44.209 45.100 -0.737 0.000 0.874 70 G HN 0.616 nan 8.290 nan 0.000 0.561 71 E N 0.177 120.041 120.200 -0.560 0.000 2.373 71 E HA 0.061 4.411 4.350 0.000 0.000 0.263 71 E C 0.260 176.643 176.600 -0.362 0.000 1.073 71 E CA -0.432 55.769 56.400 -0.332 0.000 0.894 71 E CB 0.737 30.375 29.700 -0.103 0.000 1.008 71 E HN 0.144 nan 8.360 nan 0.000 0.420 72 M N 2.337 121.804 119.600 -0.222 0.000 2.303 72 M HA 0.085 4.565 4.480 0.000 0.000 0.350 72 M C 0.121 176.360 176.300 -0.101 0.000 1.518 72 M CA 0.853 56.050 55.300 -0.172 0.000 1.070 72 M CB -0.609 31.912 32.600 -0.131 0.000 1.910 72 M HN 0.347 nan 8.290 nan 0.000 0.458 73 M N 2.749 122.309 119.600 -0.067 0.000 2.211 73 M HA 0.242 4.722 4.480 0.000 0.000 0.356 73 M C 0.871 177.187 176.300 0.027 0.000 1.216 73 M CA -0.238 55.077 55.300 0.024 0.000 1.134 73 M CB 0.950 33.606 32.600 0.095 0.000 1.564 73 M HN 0.791 nan 8.290 nan 0.000 0.463 74 T N -0.685 113.891 114.554 0.036 0.000 2.893 74 T HA 0.403 4.753 4.350 0.000 0.000 0.281 74 T C -0.099 174.639 174.700 0.063 0.000 1.027 74 T CA -1.173 60.948 62.100 0.034 0.000 0.953 74 T CB 0.700 69.578 68.868 0.016 0.000 1.434 74 T HN 0.634 nan 8.240 nan 0.000 0.597 75 K N 0.806 121.238 120.400 0.054 0.000 2.484 75 K HA -0.000 4.320 4.320 0.000 0.000 0.280 75 K C -0.377 176.261 176.600 0.064 0.000 1.013 75 K CA 0.481 56.805 56.287 0.063 0.000 1.029 75 K CB -0.361 32.167 32.500 0.047 0.000 0.902 75 K HN 0.665 nan 8.250 nan 0.000 0.481 76 D N 1.888 122.332 120.400 0.073 0.000 2.983 76 D HA -0.203 4.437 4.640 0.000 0.000 0.225 76 D C -0.575 175.773 176.300 0.079 0.000 1.174 76 D CA 1.093 55.135 54.000 0.069 0.000 0.831 76 D CB -0.810 40.020 40.800 0.050 0.000 1.104 76 D HN 0.662 nan 8.370 nan 0.000 0.421 77 Q N -0.580 119.278 119.800 0.098 0.000 2.193 77 Q HA 0.725 5.065 4.340 0.000 0.000 0.246 77 Q C -0.009 176.090 176.000 0.164 0.000 0.959 77 Q CA -0.467 55.406 55.803 0.117 0.000 0.904 77 Q CB 1.856 30.660 28.738 0.110 0.000 1.238 77 Q HN 0.230 nan 8.270 nan 0.000 0.469 78 A N 1.092 124.031 122.820 0.199 0.000 2.469 78 A HA 0.698 5.018 4.320 0.000 0.000 0.299 78 A C -2.084 175.722 177.584 0.370 0.000 1.098 78 A CA -0.427 51.775 52.037 0.275 0.000 0.737 78 A CB 1.314 20.453 19.000 0.232 0.000 1.312 78 A HN 0.699 nan 8.150 nan 0.000 0.414 79 Y N 0.026 120.496 120.300 0.284 0.000 2.470 79 Y HA 0.587 5.137 4.550 0.000 0.000 0.341 79 Y C -0.204 175.894 175.900 0.330 0.000 1.021 79 Y CA -0.221 58.030 58.100 0.252 0.000 1.025 79 Y CB 2.053 40.619 38.460 0.177 0.000 1.266 79 Y HN 1.042 nan 8.280 nan 0.000 0.448 80 A N 6.610 129.321 122.820 -0.182 0.000 2.343 80 A HA 0.825 5.145 4.320 0.000 0.000 0.316 80 A C -1.598 175.819 177.584 -0.277 0.000 1.104 80 A CA -0.630 51.255 52.037 -0.253 0.000 0.768 80 A CB 0.733 19.460 19.000 -0.455 0.000 1.213 80 A HN 0.668 nan 8.150 nan 0.000 0.456 81 I N 1.934 122.454 120.570 -0.083 0.000 2.466 81 I HA 0.317 4.487 4.170 0.000 0.000 0.289 81 I C -0.356 175.560 176.117 -0.335 0.000 1.026 81 I CA -0.435 60.731 61.300 -0.224 0.000 1.078 81 I CB 2.478 40.412 38.000 -0.111 0.000 1.249 81 I HN 0.552 nan 8.210 nan 0.000 0.429 82 T N 5.840 120.135 114.554 -0.431 0.000 2.743 82 T HA 0.458 4.808 4.350 0.000 0.000 0.293 82 T C -0.521 173.894 174.700 -0.475 0.000 0.945 82 T CA -0.120 61.789 62.100 -0.319 0.000 1.030 82 T CB 0.261 68.987 68.868 -0.237 0.000 0.912 82 T HN 0.132 nan 8.240 nan 0.000 0.483 83 F N 3.242 123.063 119.950 -0.214 0.000 2.332 83 F HA 0.386 4.913 4.527 -0.000 0.000 0.368 83 F C 1.365 177.061 175.800 -0.174 0.000 1.110 83 F CA -0.878 56.955 58.000 -0.279 0.000 1.087 83 F CB 0.992 39.783 39.000 -0.349 0.000 1.235 83 F HN 0.474 nan 8.300 nan 0.000 0.470 84 N N 1.818 120.482 118.700 -0.060 0.000 2.356 84 N HA 0.028 4.768 4.740 0.000 0.000 0.178 84 N C -0.126 175.405 175.510 0.035 0.000 1.075 84 N CA 0.442 53.478 53.050 -0.022 0.000 0.889 84 N CB 0.467 38.914 38.487 -0.067 0.000 0.999 84 N HN 0.618 nan 8.380 nan 0.000 0.464 85 E N 0.011 120.269 120.200 0.096 0.000 2.256 85 E HA 0.568 4.918 4.350 0.000 0.000 0.267 85 E C -0.789 175.948 176.600 0.229 0.000 0.892 85 E CA -0.827 55.655 56.400 0.137 0.000 0.775 85 E CB 2.470 32.246 29.700 0.127 0.000 1.207 85 E HN 0.026 nan 8.360 nan 0.000 0.420 86 A N 1.481 124.392 122.820 0.152 0.000 2.466 86 A HA 0.578 4.898 4.320 0.000 0.000 0.238 86 A C 0.532 178.199 177.584 0.139 0.000 1.074 86 A CA 0.973 53.098 52.037 0.147 0.000 0.774 86 A CB 0.141 19.184 19.000 0.073 0.000 1.015 86 A HN 0.730 nan 8.150 nan 0.000 0.498 87 G N -0.588 108.279 108.800 0.111 0.000 2.369 87 G HA2 0.400 4.361 3.960 0.000 0.000 0.307 87 G HA3 0.400 4.361 3.960 0.000 0.000 0.307 87 G C -0.717 174.111 174.900 -0.120 0.000 1.327 87 G CA -0.148 44.893 45.100 -0.097 0.000 0.963 87 G HN 1.108 nan 8.290 nan 0.000 0.590 88 S N -0.409 115.143 115.700 -0.247 0.000 2.451 88 S HA 0.708 5.178 4.470 0.000 0.000 0.301 88 S C -1.298 173.192 174.600 -0.183 0.000 1.116 88 S CA -0.274 57.872 58.200 -0.090 0.000 1.093 88 S CB 0.681 63.862 63.200 -0.032 0.000 1.017 88 S HN 0.446 nan 8.310 nan 0.000 0.482 89 Y N 1.695 122.068 120.300 0.121 0.000 2.447 89 Y HA 0.288 4.839 4.550 0.002 0.000 0.325 89 Y C 0.047 176.178 175.900 0.385 0.000 0.976 89 Y CA -0.959 57.306 58.100 0.274 0.000 1.280 89 Y CB 0.881 39.530 38.460 0.315 0.000 1.104 89 Y HN 0.498 nan 8.280 nan 0.000 0.486 90 D N 3.584 124.247 120.400 0.439 0.000 2.277 90 D HA 0.147 4.787 4.640 0.000 0.000 0.249 90 D C -0.568 175.964 176.300 0.387 0.000 1.134 90 D CA 0.235 54.401 54.000 0.277 0.000 0.863 90 D CB 1.176 42.072 40.800 0.160 0.000 1.143 90 D HN 0.536 nan 8.370 nan 0.000 0.458 91 Y N 0.552 120.910 120.300 0.096 0.000 2.633 91 Y HA 0.730 5.280 4.550 0.000 0.000 0.339 91 Y C -0.872 175.027 175.900 -0.003 0.000 1.045 91 Y CA -1.375 56.601 58.100 -0.208 0.000 1.098 91 Y CB 1.067 39.042 38.460 -0.807 0.000 1.296 91 Y HN 0.271 nan 8.280 nan 0.000 0.494 92 F N -1.302 118.608 119.950 -0.066 0.000 2.754 92 F HA 0.678 5.206 4.527 0.001 0.000 0.320 92 F C -1.415 174.431 175.800 0.078 0.000 1.156 92 F CA -2.217 55.790 58.000 0.012 0.000 0.950 92 F CB 0.721 39.702 39.000 -0.031 0.000 1.388 92 F HN 0.845 nan 8.300 nan 0.000 0.485 93 C N 1.565 120.950 119.300 0.143 0.000 2.307 93 C HA 0.494 4.954 4.460 0.000 0.000 0.340 93 C C 1.496 176.423 174.990 -0.104 0.000 1.275 93 C CA 0.385 59.374 59.018 -0.048 0.000 1.811 93 C CB 0.298 28.060 27.740 0.037 0.000 2.372 93 C HN 0.953 nan 8.230 nan 0.000 0.531 94 T N 5.720 120.109 114.554 -0.275 0.000 2.684 94 T HA -0.068 4.282 4.350 0.000 0.000 0.267 94 T C -0.715 173.904 174.700 -0.135 0.000 1.036 94 T CA 2.233 64.237 62.100 -0.160 0.000 1.148 94 T CB -0.726 67.997 68.868 -0.242 0.000 0.863 94 T HN 0.795 nan 8.240 nan 0.000 0.436 95 P HA 0.016 nan 4.420 nan 0.000 0.231 95 P C -0.400 176.566 177.300 -0.556 0.000 1.168 95 P CA 1.001 63.816 63.100 -0.474 0.000 0.779 95 P CB -0.091 31.216 31.700 -0.656 0.000 0.844 96 H N -0.394 118.578 119.070 -0.163 0.000 2.423 96 H HA 0.303 4.859 4.556 0.000 0.000 0.237 96 H C -2.134 172.845 175.328 -0.582 0.000 1.391 96 H CA -1.889 53.835 56.048 -0.541 0.000 1.453 96 H CB 0.859 30.168 29.762 -0.755 0.000 1.484 96 H HN 0.015 nan 8.280 nan 0.000 0.505 97 P HA -0.118 nan 4.420 nan 0.000 0.237 97 P C 0.932 178.232 177.300 0.001 0.000 1.178 97 P CA 0.514 63.636 63.100 0.036 0.000 0.766 97 P CB -0.164 31.534 31.700 -0.003 0.000 0.876 98 F N -2.532 117.499 119.950 0.135 0.000 2.604 98 F HA 0.177 4.704 4.527 -0.000 0.000 0.298 98 F C 0.861 176.732 175.800 0.118 0.000 1.131 98 F CA -0.129 57.928 58.000 0.095 0.000 1.457 98 F CB -1.482 37.560 39.000 0.070 0.000 1.095 98 F HN -0.247 nan 8.300 nan 0.000 0.574 99 M N 2.782 122.258 119.600 -0.208 0.000 2.156 99 M HA 0.305 4.785 4.480 0.000 0.000 0.345 99 M C -0.291 176.182 176.300 0.288 0.000 1.398 99 M CA 0.531 55.840 55.300 0.015 0.000 1.148 99 M CB 0.567 33.036 32.600 -0.217 0.000 1.663 99 M HN 0.052 nan 8.290 nan 0.000 0.464 100 R N 1.645 122.308 120.500 0.272 0.000 2.807 100 R HA 0.876 5.216 4.340 0.000 0.000 0.276 100 R C -0.249 175.957 176.300 -0.157 0.000 0.979 100 R CA -0.757 55.381 56.100 0.063 0.000 0.928 100 R CB 2.488 32.800 30.300 0.021 0.000 1.191 100 R HN 0.843 nan 8.270 nan 0.000 0.471 101 G N 0.571 108.896 108.800 -0.792 0.000 2.706 101 G HA2 0.492 4.452 3.960 0.000 0.000 0.307 101 G HA3 0.492 4.452 3.960 0.000 0.000 0.307 101 G C -1.735 172.700 174.900 -0.774 0.000 1.307 101 G CA -0.518 44.111 45.100 -0.786 0.000 0.790 101 G HN 0.410 nan 8.290 nan 0.000 0.503 102 K N -0.975 119.263 120.400 -0.270 0.000 2.523 102 K HA 0.655 4.975 4.320 0.000 0.000 0.257 102 K C -1.791 174.949 176.600 0.233 0.000 0.932 102 K CA -0.658 55.659 56.287 0.050 0.000 0.812 102 K CB 2.550 35.068 32.500 0.029 0.000 1.326 102 K HN 0.428 nan 8.250 nan 0.000 0.433 103 V N 4.790 124.862 119.914 0.264 0.000 2.448 103 V HA 0.471 4.591 4.120 0.000 0.000 0.295 103 V C -0.428 175.707 176.094 0.068 0.000 1.025 103 V CA -0.730 61.590 62.300 0.032 0.000 0.859 103 V CB 1.306 32.898 31.823 -0.385 0.000 0.988 103 V HN 0.671 nan 8.190 nan 0.000 0.431 104 I N 5.194 125.775 120.570 0.017 0.000 2.328 104 I HA 0.406 4.577 4.170 0.000 0.000 0.287 104 I C -0.448 175.684 176.117 0.027 0.000 1.012 104 I CA -0.529 60.803 61.300 0.054 0.000 1.195 104 I CB 1.653 39.671 38.000 0.031 0.000 1.350 104 I HN 0.311 nan 8.210 nan 0.000 0.464 105 V N 6.391 126.367 119.914 0.102 0.000 2.398 105 V HA 0.380 4.500 4.120 0.000 0.000 0.286 105 V C 0.147 176.292 176.094 0.085 0.000 1.026 105 V CA -0.632 61.718 62.300 0.083 0.000 0.868 105 V CB 1.251 33.176 31.823 0.169 0.000 0.982 105 V HN 0.695 nan 8.190 nan 0.000 0.443 106 E N 0.000 120.229 120.200 0.048 0.000 2.725 106 E HA 0.000 4.350 4.350 0.000 0.000 0.291 106 E CA 0.000 56.423 56.400 0.038 0.000 0.976 106 E CB 0.000 29.713 29.700 0.022 0.000 0.812 106 E HN 0.000 nan 8.360 nan 0.000 0.440