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 3c75_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 0.000 175.972 176.000 -0.047 0.000 1.003 1 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 2 D N 0.857 121.210 120.400 -0.079 0.000 2.452 2 D HA 0.288 4.927 4.640 -0.000 0.000 0.226 2 D C -0.491 175.707 176.300 -0.170 0.000 1.366 2 D CA -0.198 53.712 54.000 -0.150 0.000 0.986 2 D CB 1.607 42.316 40.800 -0.152 0.000 1.420 2 D HN 0.067 nan 8.370 nan 0.000 0.583 3 K N 0.906 121.173 120.400 -0.221 0.000 2.404 3 K HA 0.256 4.576 4.320 -0.000 0.000 0.194 3 K C 0.975 177.364 176.600 -0.352 0.000 1.023 3 K CA 0.360 56.526 56.287 -0.201 0.000 1.094 3 K CB 0.425 32.844 32.500 -0.136 0.000 0.841 3 K HN 0.479 nan 8.250 nan 0.000 0.523 4 I N -3.597 116.699 120.570 -0.456 0.000 3.002 4 I HA 0.465 4.635 4.170 -0.000 0.000 0.310 4 I C -0.999 174.857 176.117 -0.435 0.000 1.087 4 I CA -0.845 60.092 61.300 -0.605 0.000 1.017 4 I CB 2.625 40.052 38.000 -0.955 0.000 1.226 4 I HN -0.331 nan 8.210 nan 0.000 0.443 5 T N 3.081 117.390 114.554 -0.408 0.000 2.965 5 T HA 0.384 4.734 4.350 -0.000 0.000 0.306 5 T C -0.558 173.968 174.700 -0.289 0.000 0.991 5 T CA -0.367 61.567 62.100 -0.278 0.000 1.001 5 T CB 1.420 70.173 68.868 -0.191 0.000 0.984 5 T HN 0.425 nan 8.240 nan 0.000 0.446 6 V N 4.305 124.069 119.914 -0.249 0.000 2.432 6 V HA 0.179 4.298 4.120 -0.000 0.000 0.271 6 V C 2.076 178.062 176.094 -0.181 0.000 1.046 6 V CA -0.089 62.067 62.300 -0.240 0.000 0.945 6 V CB 0.633 32.393 31.823 -0.104 0.000 0.992 6 V HN 1.113 nan 8.190 nan 0.000 0.471 7 T N 2.389 116.809 114.554 -0.224 0.000 2.595 7 T HA -0.084 4.266 4.350 -0.000 0.000 0.264 7 T C 0.759 175.395 174.700 -0.107 0.000 1.058 7 T CA 1.304 63.310 62.100 -0.155 0.000 1.166 7 T CB -0.050 68.714 68.868 -0.173 0.000 0.863 7 T HN 0.574 nan 8.240 nan 0.000 0.415 8 S N 0.571 116.193 115.700 -0.130 0.000 2.542 8 S HA 0.509 4.979 4.470 -0.000 0.000 0.293 8 S C 0.351 174.948 174.600 -0.006 0.000 1.089 8 S CA -0.899 57.270 58.200 -0.052 0.000 0.961 8 S CB 2.370 65.553 63.200 -0.029 0.000 1.062 8 S HN 0.255 nan 8.310 nan 0.000 0.483 9 E N 1.183 121.417 120.200 0.057 0.000 2.076 9 E HA -0.007 4.342 4.350 -0.000 0.000 0.190 9 E C -0.243 176.463 176.600 0.177 0.000 0.979 9 E CA 1.029 57.507 56.400 0.131 0.000 0.807 9 E CB -0.051 29.693 29.700 0.074 0.000 0.761 9 E HN 0.504 nan 8.360 nan 0.000 0.454 10 K N 1.549 122.015 120.400 0.111 0.000 2.249 10 K HA 0.300 4.620 4.320 -0.000 0.000 0.280 10 K C -2.479 174.210 176.600 0.149 0.000 1.033 10 K CA -2.010 54.341 56.287 0.107 0.000 0.946 10 K CB -0.277 32.260 32.500 0.062 0.000 1.005 10 K HN -0.199 nan 8.250 nan 0.000 0.469 11 P HA -0.070 nan 4.420 nan 0.000 0.267 11 P C -0.595 176.789 177.300 0.140 0.000 1.201 11 P CA -0.430 62.792 63.100 0.205 0.000 0.775 11 P CB 0.469 32.261 31.700 0.154 0.000 0.854 12 V N -0.829 119.175 119.914 0.151 0.000 2.966 12 V HA 0.811 4.931 4.120 -0.000 0.000 0.317 12 V C 0.027 176.193 176.094 0.120 0.000 1.070 12 V CA -1.427 60.946 62.300 0.123 0.000 1.008 12 V CB 1.066 32.972 31.823 0.138 0.000 1.070 12 V HN 0.583 nan 8.190 nan 0.000 0.457 13 A N 1.294 124.169 122.820 0.092 0.000 2.401 13 A HA 0.687 5.006 4.320 -0.000 0.000 0.259 13 A C 1.544 179.176 177.584 0.079 0.000 1.103 13 A CA 0.142 52.225 52.037 0.076 0.000 0.789 13 A CB 0.483 19.516 19.000 0.054 0.000 1.035 13 A HN 1.934 nan 8.150 nan 0.000 0.491 14 A N 2.598 125.463 122.820 0.075 0.000 1.958 14 A HA -0.010 4.309 4.320 -0.000 0.000 0.221 14 A C 2.349 179.953 177.584 0.034 0.000 1.178 14 A CA 2.634 54.711 52.037 0.066 0.000 0.642 14 A CB -0.975 18.060 19.000 0.059 0.000 0.816 14 A HN 1.759 nan 8.150 nan 0.000 0.453 15 A N -0.133 122.704 122.820 0.028 0.000 1.933 15 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 15 A C 1.552 179.136 177.584 0.000 0.000 1.175 15 A CA 1.854 53.897 52.037 0.011 0.000 0.628 15 A CB -0.520 18.488 19.000 0.014 0.000 0.814 15 A HN 0.472 nan 8.150 nan 0.000 0.444 16 D N -0.575 119.835 120.400 0.016 0.000 2.363 16 D HA 0.101 4.741 4.640 -0.000 0.000 0.220 16 D C 0.326 176.614 176.300 -0.021 0.000 0.994 16 D CA 0.122 54.130 54.000 0.012 0.000 0.890 16 D CB -0.250 40.575 40.800 0.042 0.000 0.906 16 D HN 0.160 nan 8.370 nan 0.000 0.530 17 V N 3.824 123.704 119.914 -0.057 0.000 2.529 17 V HA 0.058 4.178 4.120 -0.000 0.000 0.292 17 V C -1.817 174.115 176.094 -0.270 0.000 1.028 17 V CA -1.129 61.028 62.300 -0.238 0.000 1.074 17 V CB 0.589 32.282 31.823 -0.216 0.000 0.958 17 V HN 0.068 nan 8.190 nan 0.000 0.481 18 P HA 0.064 nan 4.420 nan 0.000 0.265 18 P C 0.307 177.476 177.300 -0.217 0.000 1.222 18 P CA -0.041 62.922 63.100 -0.228 0.000 0.767 18 P CB 0.893 32.469 31.700 -0.207 0.000 0.801 19 A N 3.658 126.398 122.820 -0.133 0.000 2.265 19 A HA -0.114 4.206 4.320 -0.000 0.000 0.203 19 A C 0.964 178.494 177.584 -0.089 0.000 1.285 19 A CA 0.931 52.907 52.037 -0.101 0.000 0.839 19 A CB -0.847 18.114 19.000 -0.065 0.000 0.758 19 A HN 0.636 nan 8.150 nan 0.000 0.502 20 D N -1.877 118.461 120.400 -0.104 0.000 2.582 20 D HA 0.402 5.042 4.640 -0.000 0.000 0.246 20 D C 0.358 176.609 176.300 -0.082 0.000 1.334 20 D CA 0.497 54.453 54.000 -0.074 0.000 0.805 20 D CB -0.349 40.419 40.800 -0.054 0.000 1.087 20 D HN 0.270 nan 8.370 nan 0.000 0.499 21 A N 0.475 123.215 122.820 -0.134 0.000 2.256 21 A HA 0.561 4.881 4.320 -0.000 0.000 0.318 21 A C 0.160 177.700 177.584 -0.073 0.000 1.103 21 A CA -0.581 51.386 52.037 -0.116 0.000 0.860 21 A CB 1.275 20.104 19.000 -0.286 0.000 1.182 21 A HN 0.031 nan 8.150 nan 0.000 0.501 22 V N 1.169 121.074 119.914 -0.016 0.000 2.479 22 V HA 0.275 4.395 4.120 -0.000 0.000 0.281 22 V C -0.220 175.841 176.094 -0.055 0.000 1.031 22 V CA 0.119 62.394 62.300 -0.042 0.000 1.038 22 V CB 0.615 32.405 31.823 -0.054 0.000 0.981 22 V HN 0.506 nan 8.190 nan 0.000 0.478 23 V N 6.126 125.992 119.914 -0.081 0.000 2.444 23 V HA 0.379 4.499 4.120 -0.000 0.000 0.294 23 V C -0.217 175.809 176.094 -0.113 0.000 1.022 23 V CA -0.571 61.683 62.300 -0.077 0.000 0.850 23 V CB 2.083 33.884 31.823 -0.037 0.000 0.992 23 V HN 0.593 nan 8.190 nan 0.000 0.426 24 V N 4.633 124.421 119.914 -0.210 0.000 2.311 24 V HA 0.588 4.708 4.120 -0.000 0.000 0.275 24 V C 0.955 177.098 176.094 0.082 0.000 1.022 24 V CA -0.317 61.898 62.300 -0.141 0.000 0.830 24 V CB 1.155 32.719 31.823 -0.433 0.000 1.012 24 V HN 0.916 nan 8.190 nan 0.000 0.452 25 G N 4.704 113.570 108.800 0.109 0.000 2.572 25 G HA2 0.667 4.627 3.960 -0.000 0.000 0.261 25 G HA3 0.667 4.627 3.960 -0.000 0.000 0.261 25 G C -0.620 174.385 174.900 0.175 0.000 1.197 25 G CA -0.401 44.780 45.100 0.136 0.000 0.870 25 G HN 0.625 nan 8.290 nan 0.000 0.548 26 I N 0.121 120.763 120.570 0.120 0.000 2.571 26 I HA 0.477 4.646 4.170 -0.000 0.000 0.289 26 I C -0.480 175.641 176.117 0.006 0.000 1.115 26 I CA -0.403 60.905 61.300 0.013 0.000 1.045 26 I CB 2.338 40.306 38.000 -0.054 0.000 1.238 26 I HN 0.502 nan 8.210 nan 0.000 0.424 27 E N 3.705 123.888 120.200 -0.028 0.000 2.429 27 E HA 0.270 4.619 4.350 -0.000 0.000 0.280 27 E C -0.832 175.769 176.600 0.003 0.000 1.068 27 E CA -0.950 55.460 56.400 0.017 0.000 0.837 27 E CB 1.798 31.520 29.700 0.036 0.000 1.357 27 E HN 0.314 nan 8.360 nan 0.000 0.455 28 K N 1.800 122.220 120.400 0.033 0.000 3.010 28 K HA -0.209 4.111 4.320 -0.000 0.000 0.255 28 K C -0.258 176.356 176.600 0.023 0.000 0.929 28 K CA 1.187 57.491 56.287 0.028 0.000 0.687 28 K CB -0.755 31.756 32.500 0.019 0.000 1.304 28 K HN 0.678 nan 8.250 nan 0.000 0.479 29 M N -2.793 116.823 119.600 0.026 0.000 2.879 29 M HA -0.244 4.235 4.480 -0.000 0.000 0.210 29 M C -0.338 175.936 176.300 -0.043 0.000 0.550 29 M CA 1.482 56.797 55.300 0.025 0.000 0.732 29 M CB -1.929 30.736 32.600 0.108 0.000 2.662 29 M HN 0.250 nan 8.290 nan 0.000 0.516 30 K N -1.221 119.092 120.400 -0.146 0.000 2.536 30 K HA 0.648 4.968 4.320 -0.000 0.000 0.269 30 K C -0.993 175.502 176.600 -0.176 0.000 0.965 30 K CA -0.543 55.680 56.287 -0.106 0.000 0.860 30 K CB 1.562 34.079 32.500 0.029 0.000 1.423 30 K HN -0.025 nan 8.250 nan 0.000 0.438 31 Y N 2.624 122.970 120.300 0.076 0.000 2.504 31 Y HA 0.132 4.681 4.550 -0.001 0.000 0.351 31 Y C 1.203 177.175 175.900 0.120 0.000 0.988 31 Y CA -0.240 57.956 58.100 0.160 0.000 1.239 31 Y CB 0.166 38.802 38.460 0.293 0.000 1.128 31 Y HN 0.455 nan 8.280 nan 0.000 0.525 32 L N 1.644 122.984 121.223 0.196 0.000 2.189 32 L HA -0.185 4.155 4.340 -0.000 0.000 0.214 32 L C 0.632 177.578 176.870 0.127 0.000 1.097 32 L CA 1.354 56.271 54.840 0.129 0.000 0.764 32 L CB -0.338 41.776 42.059 0.092 0.000 0.900 32 L HN 0.562 nan 8.230 nan 0.000 0.436 33 T N -0.805 113.844 114.554 0.159 0.000 3.331 33 T HA 0.231 4.581 4.350 -0.000 0.000 0.381 33 T C -1.757 173.029 174.700 0.144 0.000 1.656 33 T CA -0.979 61.188 62.100 0.112 0.000 1.453 33 T CB 1.326 70.230 68.868 0.060 0.000 1.066 33 T HN -0.086 nan 8.240 nan 0.000 0.655 34 P HA -0.201 nan 4.420 nan 0.000 0.216 34 P C 0.428 177.763 177.300 0.059 0.000 1.151 34 P CA 1.282 64.443 63.100 0.102 0.000 0.953 34 P CB 0.315 32.055 31.700 0.068 0.000 0.789 35 E N -0.355 119.872 120.200 0.044 0.000 2.171 35 E HA 0.412 4.762 4.350 -0.000 0.000 0.271 35 E C -1.557 175.058 176.600 0.026 0.000 0.916 35 E CA -0.636 55.783 56.400 0.032 0.000 0.774 35 E CB 1.245 30.953 29.700 0.013 0.000 1.128 35 E HN -0.230 nan 8.360 nan 0.000 0.403 36 V N 3.115 123.040 119.914 0.019 0.000 2.760 36 V HA 0.400 4.520 4.120 -0.000 0.000 0.309 36 V C -0.282 175.785 176.094 -0.045 0.000 1.077 36 V CA -0.667 61.618 62.300 -0.025 0.000 0.910 36 V CB 2.110 33.892 31.823 -0.068 0.000 1.008 36 V HN 0.844 nan 8.190 nan 0.000 0.424 37 T N 3.978 118.502 114.554 -0.050 0.000 2.861 37 T HA 0.840 5.190 4.350 -0.000 0.000 0.287 37 T C -0.473 174.191 174.700 -0.061 0.000 1.003 37 T CA -0.439 61.629 62.100 -0.055 0.000 0.977 37 T CB 1.337 70.187 68.868 -0.030 0.000 0.996 37 T HN 0.684 nan 8.240 nan 0.000 0.448 38 I N -0.188 120.339 120.570 -0.072 0.000 3.814 38 I HA 0.751 4.921 4.170 -0.000 0.000 0.268 38 I C -0.908 175.198 176.117 -0.018 0.000 1.133 38 I CA -1.731 59.540 61.300 -0.050 0.000 1.236 38 I CB 1.524 39.484 38.000 -0.066 0.000 1.379 38 I HN 0.471 nan 8.210 nan 0.000 0.463 39 K N 0.885 121.285 120.400 0.001 0.000 2.318 39 K HA 0.669 4.988 4.320 -0.000 0.000 0.249 39 K C -0.871 175.754 176.600 0.043 0.000 0.942 39 K CA -0.920 55.379 56.287 0.020 0.000 0.808 39 K CB 2.120 34.629 32.500 0.015 0.000 1.189 39 K HN 0.734 nan 8.250 nan 0.000 0.428 40 A N 1.027 123.880 122.820 0.055 0.000 2.561 40 A HA 0.335 4.655 4.320 -0.000 0.000 0.251 40 A C 1.153 178.768 177.584 0.052 0.000 1.062 40 A CA 1.436 53.515 52.037 0.070 0.000 0.761 40 A CB -1.015 18.022 19.000 0.062 0.000 0.986 40 A HN 0.981 nan 8.150 nan 0.000 0.510 41 G N 1.885 110.720 108.800 0.058 0.000 2.218 41 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.216 41 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.216 41 G C 0.127 175.052 174.900 0.042 0.000 0.994 41 G CA 0.308 45.428 45.100 0.035 0.000 0.637 41 G HN 0.811 nan 8.290 nan 0.000 0.505 42 E N 0.149 120.386 120.200 0.063 0.000 2.622 42 E HA 0.583 4.932 4.350 -0.000 0.000 0.255 42 E C -0.423 176.236 176.600 0.098 0.000 1.313 42 E CA 0.102 56.541 56.400 0.065 0.000 1.011 42 E CB 0.662 30.391 29.700 0.048 0.000 1.173 42 E HN 0.099 nan 8.360 nan 0.000 0.601 43 T N 0.663 115.276 114.554 0.099 0.000 2.879 43 T HA 0.306 4.656 4.350 -0.000 0.000 0.290 43 T C -0.815 173.954 174.700 0.115 0.000 0.993 43 T CA -0.598 61.560 62.100 0.096 0.000 0.975 43 T CB 1.276 70.169 68.868 0.042 0.000 0.981 43 T HN 0.103 nan 8.240 nan 0.000 0.439 44 V N 4.131 124.098 119.914 0.088 0.000 2.439 44 V HA 0.446 4.566 4.120 -0.000 0.000 0.282 44 V C -0.984 175.052 176.094 -0.097 0.000 1.039 44 V CA -0.691 61.569 62.300 -0.067 0.000 0.913 44 V CB 0.648 32.282 31.823 -0.315 0.000 0.983 44 V HN 0.762 nan 8.190 nan 0.000 0.460 45 Y N 2.761 122.954 120.300 -0.178 0.000 2.360 45 Y HA 0.465 5.015 4.550 -0.000 0.000 0.337 45 Y C 0.007 175.876 175.900 -0.053 0.000 1.039 45 Y CA -0.799 57.295 58.100 -0.010 0.000 1.109 45 Y CB 1.527 39.992 38.460 0.008 0.000 1.201 45 Y HN 0.546 nan 8.280 nan 0.000 0.458 46 W N 3.633 125.069 121.300 0.227 0.000 2.520 46 W HA 0.626 5.286 4.660 0.001 0.000 0.323 46 W C -1.329 175.313 176.519 0.206 0.000 1.062 46 W CA -0.832 56.638 57.345 0.207 0.000 1.215 46 W CB 2.035 31.612 29.460 0.194 0.000 1.340 46 W HN 0.103 nan 8.180 nan 0.000 0.516 47 V N 4.036 124.160 119.914 0.349 0.000 2.483 47 V HA 0.129 4.249 4.120 -0.000 0.000 0.297 47 V C -0.017 176.203 176.094 0.210 0.000 1.027 47 V CA -0.928 61.520 62.300 0.245 0.000 0.855 47 V CB 1.614 33.535 31.823 0.163 0.000 0.995 47 V HN 0.404 nan 8.190 nan 0.000 0.424 48 N N 3.458 122.271 118.700 0.189 0.000 2.419 48 N HA 0.328 5.068 4.740 -0.000 0.000 0.264 48 N C 0.934 176.520 175.510 0.126 0.000 1.031 48 N CA 0.216 53.364 53.050 0.163 0.000 0.951 48 N CB 2.038 40.633 38.487 0.179 0.000 1.101 48 N HN 0.758 nan 8.380 nan 0.000 0.488 49 G N 2.418 111.284 108.800 0.109 0.000 3.042 49 G HA2 0.015 3.975 3.960 -0.000 0.000 0.212 49 G HA3 0.015 3.975 3.960 -0.000 0.000 0.212 49 G C 0.178 175.125 174.900 0.078 0.000 1.166 49 G CA 0.038 45.188 45.100 0.084 0.000 0.767 49 G HN 0.736 nan 8.290 nan 0.000 0.546 50 E N -0.770 119.489 120.200 0.098 0.000 2.370 50 E HA 0.447 4.797 4.350 -0.000 0.000 0.259 50 E C 1.009 177.649 176.600 0.066 0.000 0.947 50 E CA -0.693 55.755 56.400 0.080 0.000 0.809 50 E CB 1.381 31.137 29.700 0.093 0.000 1.300 50 E HN -0.074 nan 8.360 nan 0.000 0.419 51 V N -1.832 118.104 119.914 0.037 0.000 2.453 51 V HA -0.086 4.034 4.120 -0.000 0.000 0.247 51 V C 1.330 177.410 176.094 -0.024 0.000 1.048 51 V CA 0.790 63.097 62.300 0.012 0.000 1.049 51 V CB -0.823 31.003 31.823 0.005 0.000 0.672 51 V HN 0.701 nan 8.190 nan 0.000 0.457 52 M N 2.863 122.436 119.600 -0.046 0.000 2.336 52 M HA 0.173 4.652 4.480 -0.000 0.000 0.371 52 M C -2.603 173.494 176.300 -0.338 0.000 1.542 52 M CA -2.039 53.157 55.300 -0.174 0.000 0.959 52 M CB -0.362 32.123 32.600 -0.191 0.000 2.033 52 M HN 0.020 nan 8.290 nan 0.000 0.472 53 P HA 0.163 nan 4.420 nan 0.000 0.271 53 P C -1.268 175.816 177.300 -0.360 0.000 1.216 53 P CA 0.405 63.373 63.100 -0.219 0.000 0.771 53 P CB 0.535 32.151 31.700 -0.140 0.000 0.864 54 H N 1.661 120.716 119.070 -0.025 0.000 3.008 54 H HA 0.488 5.044 4.556 -0.000 0.000 0.354 54 H C -0.181 175.066 175.328 -0.134 0.000 1.252 54 H CA -0.375 55.638 56.048 -0.060 0.000 1.117 54 H CB 2.422 32.158 29.762 -0.043 0.000 1.857 54 H HN 0.501 nan 8.280 nan 0.000 0.547 55 N N -0.560 118.116 118.700 -0.040 0.000 3.277 55 N HA 0.239 4.978 4.740 -0.000 0.000 0.278 55 N C -1.794 173.530 175.510 -0.309 0.000 1.544 55 N CA -0.522 52.386 53.050 -0.236 0.000 0.869 55 N CB 1.302 39.589 38.487 -0.334 0.000 1.584 55 N HN 0.225 nan 8.380 nan 0.000 0.564 56 V N -0.421 119.161 119.914 -0.553 0.000 2.513 56 V HA 0.920 5.040 4.120 -0.000 0.000 0.299 56 V C -0.154 175.534 176.094 -0.677 0.000 1.035 56 V CA -0.405 61.437 62.300 -0.764 0.000 0.889 56 V CB 0.695 31.800 31.823 -1.197 0.000 0.988 56 V HN 1.093 nan 8.190 nan 0.000 0.440 57 A N 4.112 126.395 122.820 -0.895 0.000 2.572 57 A HA 0.964 5.284 4.320 -0.000 0.000 0.295 57 A C -1.590 175.391 177.584 -1.006 0.000 1.072 57 A CA -0.434 51.081 52.037 -0.870 0.000 0.691 57 A CB 1.560 19.881 19.000 -1.131 0.000 1.291 57 A HN 0.589 nan 8.150 nan 0.000 0.404 58 F N 0.721 120.628 119.950 -0.072 0.000 2.576 58 F HA 0.515 5.042 4.527 -0.001 0.000 0.313 58 F C 0.517 176.542 175.800 0.375 0.000 1.078 58 F CA -0.642 57.500 58.000 0.237 0.000 0.921 58 F CB 2.276 41.414 39.000 0.229 0.000 1.232 58 F HN 0.538 nan 8.300 nan 0.000 0.459 59 K N 0.915 121.694 120.400 0.630 0.000 2.118 59 K HA 0.289 4.609 4.320 -0.000 0.000 0.240 59 K C -0.375 176.400 176.600 0.291 0.000 1.035 59 K CA -0.974 55.550 56.287 0.394 0.000 0.899 59 K CB 0.567 33.209 32.500 0.237 0.000 1.085 59 K HN 0.595 nan 8.250 nan 0.000 0.498 60 K N -0.571 119.945 120.400 0.193 0.000 2.355 60 K HA 0.220 4.540 4.320 -0.000 0.000 0.270 60 K C 0.753 177.432 176.600 0.132 0.000 1.003 60 K CA 0.130 56.506 56.287 0.148 0.000 0.957 60 K CB 0.526 33.087 32.500 0.102 0.000 0.939 60 K HN 0.687 nan 8.250 nan 0.000 0.482 61 G N 1.759 110.626 108.800 0.111 0.000 2.234 61 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 61 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 61 G C 0.677 175.644 174.900 0.112 0.000 0.987 61 G CA 0.301 45.457 45.100 0.093 0.000 0.625 61 G HN 0.535 nan 8.290 nan 0.000 0.532 62 I N 0.234 120.900 120.570 0.160 0.000 2.188 62 I HA 0.100 4.270 4.170 -0.000 0.000 0.237 62 I C 2.519 178.741 176.117 0.174 0.000 1.073 62 I CA 1.731 63.151 61.300 0.200 0.000 1.359 62 I CB -1.004 37.199 38.000 0.338 0.000 1.083 62 I HN 0.171 nan 8.210 nan 0.000 0.412 63 V N 0.493 120.421 119.914 0.023 0.000 3.421 63 V HA 0.492 4.611 4.120 -0.000 0.000 0.316 63 V C 0.395 176.425 176.094 -0.107 0.000 1.347 63 V CA 0.659 62.843 62.300 -0.193 0.000 1.183 63 V CB -0.441 30.954 31.823 -0.712 0.000 1.092 63 V HN 0.639 nan 8.190 nan 0.000 0.433 64 G N -0.591 108.213 108.800 0.006 0.000 2.359 64 G HA2 -0.024 3.935 3.960 -0.000 0.000 0.314 64 G HA3 -0.024 3.935 3.960 -0.000 0.000 0.314 64 G C 0.093 175.020 174.900 0.046 0.000 1.364 64 G CA 0.102 45.211 45.100 0.015 0.000 0.978 64 G HN 0.093 nan 8.290 nan 0.000 0.615 65 E N -0.518 119.706 120.200 0.039 0.000 2.070 65 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 65 E C 0.222 176.857 176.600 0.059 0.000 1.004 65 E CA 1.477 57.905 56.400 0.046 0.000 0.805 65 E CB -0.022 29.698 29.700 0.033 0.000 0.744 65 E HN 0.403 nan 8.360 nan 0.000 0.451 66 D N -0.279 120.158 120.400 0.061 0.000 2.304 66 D HA 0.276 4.915 4.640 -0.000 0.000 0.250 66 D C -0.830 175.539 176.300 0.116 0.000 1.107 66 D CA 0.170 54.214 54.000 0.075 0.000 0.885 66 D CB 1.421 42.261 40.800 0.065 0.000 1.192 66 D HN 0.272 nan 8.370 nan 0.000 0.436 67 A N 2.523 125.417 122.820 0.124 0.000 2.425 67 A HA 0.358 4.678 4.320 -0.000 0.000 0.242 67 A C -0.549 177.161 177.584 0.210 0.000 1.077 67 A CA -0.043 52.103 52.037 0.183 0.000 0.781 67 A CB 0.039 19.134 19.000 0.159 0.000 1.020 67 A HN 0.522 nan 8.150 nan 0.000 0.494 68 F N 1.409 121.439 119.950 0.133 0.000 2.532 68 F HA 0.668 5.196 4.527 0.001 0.000 0.321 68 F C 0.119 175.956 175.800 0.062 0.000 1.089 68 F CA -0.794 57.267 58.000 0.101 0.000 0.926 68 F CB 1.592 40.655 39.000 0.104 0.000 1.168 68 F HN 0.583 nan 8.300 nan 0.000 0.459 69 R N 4.189 124.109 120.500 -0.967 0.000 2.507 69 R HA 0.453 4.792 4.340 -0.000 0.000 0.298 69 R C -0.269 175.520 176.300 -0.852 0.000 1.087 69 R CA -0.592 55.105 56.100 -0.673 0.000 0.917 69 R CB 1.009 31.061 30.300 -0.413 0.000 1.173 69 R HN 0.959 nan 8.270 nan 0.000 0.472 70 G N 2.200 110.677 108.800 -0.538 0.000 2.667 70 G HA2 0.032 3.992 3.960 -0.000 0.000 0.250 70 G HA3 0.032 3.992 3.960 -0.000 0.000 0.250 70 G C -0.352 174.179 174.900 -0.615 0.000 1.212 70 G CA -0.383 44.388 45.100 -0.548 0.000 0.874 70 G HN 0.637 nan 8.290 nan 0.000 0.561 71 E N -0.718 119.102 120.200 -0.634 0.000 2.369 71 E HA 0.188 4.538 4.350 -0.000 0.000 0.255 71 E C 0.466 176.832 176.600 -0.390 0.000 1.172 71 E CA -0.587 55.595 56.400 -0.362 0.000 0.932 71 E CB 0.486 30.100 29.700 -0.142 0.000 1.040 71 E HN 0.163 nan 8.360 nan 0.000 0.454 72 M N 1.163 120.627 119.600 -0.227 0.000 2.247 72 M HA 0.288 4.768 4.480 -0.000 0.000 0.326 72 M C -0.190 176.051 176.300 -0.097 0.000 1.134 72 M CA 0.565 55.761 55.300 -0.172 0.000 1.136 72 M CB 0.596 33.116 32.600 -0.133 0.000 1.454 72 M HN 0.455 nan 8.290 nan 0.000 0.467 73 M N 0.334 119.905 119.600 -0.048 0.000 2.395 73 M HA 0.361 4.840 4.480 -0.000 0.000 0.307 73 M C -0.016 176.302 176.300 0.029 0.000 1.091 73 M CA -0.434 54.881 55.300 0.025 0.000 0.919 73 M CB 2.516 35.167 32.600 0.084 0.000 1.662 73 M HN 0.730 nan 8.290 nan 0.000 0.440 74 T N 0.602 115.176 114.554 0.034 0.000 2.876 74 T HA 0.367 4.717 4.350 -0.000 0.000 0.277 74 T C -0.457 174.277 174.700 0.055 0.000 0.997 74 T CA -0.738 61.377 62.100 0.026 0.000 0.966 74 T CB 1.105 69.978 68.868 0.010 0.000 1.312 74 T HN 0.686 nan 8.240 nan 0.000 0.598 75 K N 1.270 121.699 120.400 0.048 0.000 2.504 75 K HA -0.071 4.248 4.320 -0.000 0.000 0.278 75 K C -0.522 176.115 176.600 0.061 0.000 1.025 75 K CA 0.802 57.123 56.287 0.058 0.000 1.093 75 K CB -0.178 32.348 32.500 0.043 0.000 0.873 75 K HN 0.669 nan 8.250 nan 0.000 0.483 76 D N 2.462 122.905 120.400 0.072 0.000 2.835 76 D HA -0.172 4.468 4.640 -0.000 0.000 0.230 76 D C -0.758 175.591 176.300 0.083 0.000 1.130 76 D CA 1.053 55.095 54.000 0.071 0.000 0.738 76 D CB -0.780 40.052 40.800 0.053 0.000 1.090 76 D HN 0.655 nan 8.370 nan 0.000 0.433 77 Q N -0.845 119.018 119.800 0.104 0.000 2.399 77 Q HA 0.828 5.167 4.340 -0.000 0.000 0.276 77 Q C -0.447 175.655 176.000 0.170 0.000 1.098 77 Q CA -0.823 55.052 55.803 0.121 0.000 0.827 77 Q CB 2.617 31.419 28.738 0.106 0.000 1.386 77 Q HN 0.186 nan 8.270 nan 0.000 0.443 78 A N 1.041 123.985 122.820 0.206 0.000 2.527 78 A HA 0.772 5.092 4.320 -0.000 0.000 0.293 78 A C -2.179 175.613 177.584 0.345 0.000 1.117 78 A CA -0.455 51.755 52.037 0.288 0.000 0.723 78 A CB 1.545 20.729 19.000 0.306 0.000 1.313 78 A HN 0.690 nan 8.150 nan 0.000 0.411 79 Y N -0.031 120.399 120.300 0.217 0.000 2.479 79 Y HA 0.605 5.155 4.550 0.000 0.000 0.338 79 Y C -0.374 175.606 175.900 0.132 0.000 1.055 79 Y CA -0.191 57.991 58.100 0.136 0.000 1.023 79 Y CB 1.782 40.299 38.460 0.095 0.000 1.287 79 Y HN 1.092 nan 8.280 nan 0.000 0.447 80 A N 6.666 129.169 122.820 -0.528 0.000 2.350 80 A HA 0.863 5.182 4.320 -0.000 0.000 0.324 80 A C -1.576 175.714 177.584 -0.489 0.000 1.118 80 A CA -0.691 51.016 52.037 -0.551 0.000 0.783 80 A CB 0.808 19.179 19.000 -1.048 0.000 1.236 80 A HN 0.688 nan 8.150 nan 0.000 0.457 81 I N 1.188 121.652 120.570 -0.176 0.000 2.582 81 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 81 I C -0.413 175.577 176.117 -0.212 0.000 1.066 81 I CA -0.405 60.736 61.300 -0.265 0.000 1.053 81 I CB 2.712 40.557 38.000 -0.258 0.000 1.241 81 I HN 0.536 nan 8.210 nan 0.000 0.421 82 T N 5.521 119.874 114.554 -0.336 0.000 2.758 82 T HA 0.496 4.845 4.350 -0.000 0.000 0.285 82 T C -0.571 173.938 174.700 -0.319 0.000 0.981 82 T CA -0.259 61.743 62.100 -0.163 0.000 0.965 82 T CB 0.333 69.115 68.868 -0.143 0.000 0.927 82 T HN 0.101 nan 8.240 nan 0.000 0.448 83 F N 3.439 123.292 119.950 -0.161 0.000 2.371 83 F HA 0.348 4.875 4.527 -0.001 0.000 0.363 83 F C 1.448 177.163 175.800 -0.142 0.000 1.122 83 F CA -1.136 56.728 58.000 -0.227 0.000 1.129 83 F CB 0.597 39.474 39.000 -0.206 0.000 1.173 83 F HN 0.469 nan 8.300 nan 0.000 0.489 84 N N 1.897 120.562 118.700 -0.058 0.000 2.398 84 N HA 0.006 4.746 4.740 -0.000 0.000 0.188 84 N C -0.004 175.524 175.510 0.030 0.000 1.122 84 N CA 0.329 53.368 53.050 -0.020 0.000 0.866 84 N CB 0.413 38.860 38.487 -0.067 0.000 0.970 84 N HN 0.629 nan 8.380 nan 0.000 0.462 85 E N -0.088 120.164 120.200 0.086 0.000 2.317 85 E HA 0.553 4.903 4.350 -0.000 0.000 0.270 85 E C -1.051 175.706 176.600 0.263 0.000 0.885 85 E CA -0.783 55.709 56.400 0.153 0.000 0.760 85 E CB 2.827 32.624 29.700 0.162 0.000 1.227 85 E HN 0.058 nan 8.360 nan 0.000 0.434 86 A N 1.517 124.437 122.820 0.166 0.000 2.477 86 A HA 0.630 4.950 4.320 -0.000 0.000 0.246 86 A C 0.359 178.007 177.584 0.105 0.000 1.078 86 A CA 0.954 53.069 52.037 0.131 0.000 0.770 86 A CB 0.325 19.361 19.000 0.061 0.000 1.011 86 A HN 0.667 nan 8.150 nan 0.000 0.494 87 G N -0.523 108.277 108.800 0.000 0.000 2.320 87 G HA2 0.434 4.394 3.960 -0.000 0.000 0.297 87 G HA3 0.434 4.394 3.960 -0.000 0.000 0.297 87 G C -0.857 173.730 174.900 -0.522 0.000 1.344 87 G CA 0.106 45.015 45.100 -0.319 0.000 0.851 87 G HN 1.284 nan 8.290 nan 0.000 0.567 88 S N -0.131 115.206 115.700 -0.604 0.000 2.601 88 S HA 0.628 5.098 4.470 -0.000 0.000 0.312 88 S C -1.220 173.147 174.600 -0.390 0.000 1.107 88 S CA -0.535 57.442 58.200 -0.373 0.000 1.129 88 S CB -0.167 62.937 63.200 -0.162 0.000 0.982 88 S HN 0.475 nan 8.310 nan 0.000 0.469 89 Y N 2.722 123.119 120.300 0.161 0.000 2.454 89 Y HA 0.348 4.898 4.550 -0.001 0.000 0.345 89 Y C 0.407 176.559 175.900 0.419 0.000 0.970 89 Y CA -1.106 57.174 58.100 0.300 0.000 1.204 89 Y CB 0.210 38.906 38.460 0.393 0.000 1.122 89 Y HN 0.489 nan 8.280 nan 0.000 0.514 90 D N 2.760 123.427 120.400 0.446 0.000 2.304 90 D HA 0.329 4.968 4.640 -0.000 0.000 0.247 90 D C -0.660 175.905 176.300 0.441 0.000 1.089 90 D CA 0.163 54.344 54.000 0.301 0.000 0.910 90 D CB 0.719 41.620 40.800 0.169 0.000 1.199 90 D HN 0.496 nan 8.370 nan 0.000 0.426 91 Y N -0.235 120.127 120.300 0.103 0.000 2.655 91 Y HA 0.735 5.284 4.550 -0.001 0.000 0.336 91 Y C -1.495 174.362 175.900 -0.073 0.000 1.154 91 Y CA -1.562 56.396 58.100 -0.237 0.000 1.055 91 Y CB 0.851 38.797 38.460 -0.857 0.000 1.295 91 Y HN 0.361 nan 8.280 nan 0.000 0.465 92 F N -1.345 118.569 119.950 -0.060 0.000 2.789 92 F HA 0.695 5.221 4.527 -0.002 0.000 0.319 92 F C -1.520 174.332 175.800 0.087 0.000 1.168 92 F CA -2.101 55.905 58.000 0.010 0.000 0.934 92 F CB 0.712 39.690 39.000 -0.037 0.000 1.375 92 F HN 0.844 nan 8.300 nan 0.000 0.480 93 C N 1.715 121.125 119.300 0.184 0.000 2.330 93 C HA 0.476 4.935 4.460 -0.000 0.000 0.344 93 C C 1.618 176.588 174.990 -0.034 0.000 1.273 93 C CA 0.443 59.461 59.018 -0.001 0.000 1.879 93 C CB 0.320 28.098 27.740 0.064 0.000 2.376 93 C HN 0.948 nan 8.230 nan 0.000 0.534 94 T N 5.760 120.179 114.554 -0.224 0.000 2.570 94 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 94 T C -0.633 174.037 174.700 -0.049 0.000 1.071 94 T CA 2.637 64.670 62.100 -0.112 0.000 1.172 94 T CB -0.825 67.925 68.868 -0.198 0.000 0.864 94 T HN 0.815 nan 8.240 nan 0.000 0.421 95 P HA -0.003 nan 4.420 nan 0.000 0.227 95 P C -0.324 176.830 177.300 -0.243 0.000 1.161 95 P CA 1.034 63.960 63.100 -0.290 0.000 0.788 95 P CB -0.129 31.270 31.700 -0.501 0.000 0.822 96 H N 0.325 119.301 119.070 -0.158 0.000 2.486 96 H HA 0.286 4.842 4.556 -0.000 0.000 0.239 96 H C -1.893 173.071 175.328 -0.606 0.000 1.480 96 H CA -2.223 53.463 56.048 -0.603 0.000 1.324 96 H CB 0.852 30.228 29.762 -0.644 0.000 1.486 96 H HN 0.061 nan 8.280 nan 0.000 0.544 97 P HA -0.195 nan 4.420 nan 0.000 0.222 97 P C 0.863 178.131 177.300 -0.053 0.000 1.147 97 P CA 0.899 63.969 63.100 -0.050 0.000 0.790 97 P CB -0.103 31.581 31.700 -0.026 0.000 0.780 98 F N -3.245 116.788 119.950 0.139 0.000 2.802 98 F HA 0.289 4.815 4.527 -0.002 0.000 0.300 98 F C 0.693 176.568 175.800 0.125 0.000 1.168 98 F CA -0.316 57.743 58.000 0.097 0.000 1.433 98 F CB -1.260 37.779 39.000 0.066 0.000 1.115 98 F HN -0.222 nan 8.300 nan 0.000 0.582 99 M N 2.248 121.796 119.600 -0.087 0.000 2.066 99 M HA 0.467 4.947 4.480 -0.000 0.000 0.340 99 M C -0.625 175.868 176.300 0.321 0.000 1.053 99 M CA -0.023 55.357 55.300 0.134 0.000 0.983 99 M CB 1.502 34.079 32.600 -0.038 0.000 1.520 99 M HN 0.074 nan 8.290 nan 0.000 0.428 100 R N 1.318 121.965 120.500 0.245 0.000 2.867 100 R HA 0.957 5.297 4.340 -0.000 0.000 0.268 100 R C -0.390 175.732 176.300 -0.296 0.000 1.014 100 R CA -1.170 54.910 56.100 -0.032 0.000 0.946 100 R CB 2.280 32.559 30.300 -0.035 0.000 1.208 100 R HN 0.791 nan 8.270 nan 0.000 0.477 101 G N 0.333 108.561 108.800 -0.952 0.000 2.600 101 G HA2 0.548 4.508 3.960 -0.000 0.000 0.293 101 G HA3 0.548 4.508 3.960 -0.000 0.000 0.293 101 G C -1.826 172.474 174.900 -1.000 0.000 1.408 101 G CA -0.937 43.599 45.100 -0.941 0.000 0.782 101 G HN 0.529 nan 8.290 nan 0.000 0.482 102 K N -1.838 118.392 120.400 -0.283 0.000 2.533 102 K HA 0.775 5.095 4.320 -0.000 0.000 0.272 102 K C -1.799 174.975 176.600 0.290 0.000 0.985 102 K CA -1.015 55.319 56.287 0.079 0.000 0.876 102 K CB 2.558 35.077 32.500 0.031 0.000 1.452 102 K HN 0.423 nan 8.250 nan 0.000 0.439 103 V N 2.358 122.449 119.914 0.296 0.000 2.419 103 V HA 0.344 4.463 4.120 -0.000 0.000 0.287 103 V C -0.816 175.302 176.094 0.039 0.000 1.017 103 V CA -0.624 61.716 62.300 0.067 0.000 0.844 103 V CB 1.058 32.733 31.823 -0.247 0.000 1.011 103 V HN 0.631 nan 8.190 nan 0.000 0.429 104 I N 5.377 125.940 120.570 -0.012 0.000 2.325 104 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 104 I C -0.264 175.840 176.117 -0.023 0.000 1.019 104 I CA -0.462 60.830 61.300 -0.013 0.000 1.302 104 I CB 1.544 39.532 38.000 -0.020 0.000 1.401 104 I HN 0.242 nan 8.210 nan 0.000 0.485 105 V N 6.821 126.758 119.914 0.039 0.000 2.483 105 V HA 0.393 4.513 4.120 -0.000 0.000 0.295 105 V C 0.105 176.232 176.094 0.055 0.000 1.035 105 V CA -0.526 61.816 62.300 0.069 0.000 0.896 105 V CB 1.572 33.538 31.823 0.238 0.000 0.986 105 V HN 0.864 nan 8.190 nan 0.000 0.447 106 E N 0.000 120.221 120.200 0.035 0.000 2.725 106 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 106 E CA 0.000 56.415 56.400 0.025 0.000 0.976 106 E CB 0.000 29.705 29.700 0.008 0.000 0.812 106 E HN 0.000 nan 8.360 nan 0.000 0.440