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 1a7x_1_B DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.465 174.900 -0.726 0.000 0.946 1 G CA 0.000 44.304 45.100 -1.326 0.000 0.502 2 V N -0.165 119.512 119.914 -0.396 0.000 2.604 2 V HA 0.662 nan 4.120 nan 0.000 0.305 2 V C -1.271 174.781 176.094 -0.070 0.000 1.043 2 V CA -2.602 59.628 62.300 -0.116 0.000 0.888 2 V CB 2.459 34.292 31.823 0.016 0.000 0.995 2 V HN 0.184 8.157 8.190 -0.362 0.000 0.429 3 Q N 7.499 127.285 119.800 -0.023 0.000 2.293 3 Q HA 0.371 nan 4.340 nan 0.000 0.261 3 Q C -1.377 174.633 176.000 0.016 0.000 0.960 3 Q CA -1.952 53.846 55.803 -0.008 0.000 0.882 3 Q CB 2.275 31.013 28.738 -0.001 0.000 1.275 3 Q HN 0.601 8.761 8.270 0.001 0.111 0.445 4 V N 3.593 123.515 119.914 0.014 0.000 2.384 4 V HA 0.437 nan 4.120 nan 0.000 0.287 4 V C -1.311 174.797 176.094 0.023 0.000 1.020 4 V CA -1.347 60.965 62.300 0.020 0.000 0.850 4 V CB 0.486 32.318 31.823 0.015 0.000 0.987 4 V HN 0.314 8.509 8.190 0.007 0.000 0.436 5 E N 7.733 127.950 120.200 0.028 0.000 2.191 5 E HA 0.366 nan 4.350 nan 0.000 0.263 5 E C -0.780 175.836 176.600 0.027 0.000 0.881 5 E CA -1.600 54.815 56.400 0.026 0.000 0.757 5 E CB 4.113 33.829 29.700 0.026 0.000 1.147 5 E HN 0.474 8.854 8.360 0.035 0.000 0.414 6 T N 7.254 121.822 114.554 0.023 0.000 2.870 6 T HA 0.071 nan 4.350 nan 0.000 0.300 6 T C -0.369 174.343 174.700 0.021 0.000 0.989 6 T CA 1.696 63.809 62.100 0.022 0.000 1.139 6 T CB 0.105 68.985 68.868 0.020 0.000 0.920 6 T HN 0.687 8.940 8.240 0.023 0.000 0.537 7 I N 6.694 127.278 120.570 0.022 0.000 2.556 7 I HA 0.003 nan 4.170 nan 0.000 0.251 7 I C 0.482 176.609 176.117 0.016 0.000 1.105 7 I CA 1.649 62.961 61.300 0.021 0.000 1.436 7 I CB 1.347 39.363 38.000 0.026 0.000 1.139 7 I HN 0.793 8.912 8.210 0.024 0.106 0.438 8 S N -1.570 114.138 115.700 0.014 0.000 2.547 8 S HA 0.473 nan 4.470 nan 0.000 0.281 8 S C -2.340 172.261 174.600 0.002 0.000 1.118 8 S CA -2.643 55.562 58.200 0.008 0.000 0.947 8 S CB 1.778 64.983 63.200 0.009 0.000 1.053 8 S HN -0.273 8.046 8.310 0.016 0.000 0.482 9 P HA 0.178 nan 4.420 nan 0.000 0.275 9 P C -1.352 175.933 177.300 -0.026 0.000 1.228 9 P CA -0.538 62.557 63.100 -0.009 0.000 0.786 9 P CB 0.871 32.569 31.700 -0.003 0.000 0.927 10 G N 1.111 109.882 108.800 -0.049 0.000 2.574 10 G HA2 0.135 nan 3.960 nan 0.000 0.248 10 G HA3 0.135 nan 3.960 nan 0.000 0.248 10 G C -0.177 174.672 174.900 -0.086 0.000 1.422 10 G CA -0.704 44.348 45.100 -0.081 0.000 1.051 10 G HN -0.060 8.201 8.290 -0.048 0.000 0.560 11 D N -0.550 119.776 120.400 -0.123 0.000 2.347 11 D HA -0.120 nan 4.640 nan 0.000 0.213 11 D C 1.647 177.887 176.300 -0.099 0.000 0.985 11 D CA -0.376 53.564 54.000 -0.100 0.000 0.879 11 D CB 0.180 40.918 40.800 -0.102 0.000 0.919 11 D HN -0.229 8.049 8.370 -0.154 0.000 0.526 12 G N 0.063 108.768 108.800 -0.159 0.000 2.189 12 G HA2 -0.418 nan 3.960 nan 0.000 0.267 12 G HA3 -0.418 nan 3.960 nan 0.000 0.267 12 G C 0.122 175.059 174.900 0.062 0.000 0.975 12 G CA 0.943 46.017 45.100 -0.043 0.000 0.644 12 G HN 0.062 8.169 8.290 -0.232 0.044 0.537 13 R N -2.824 117.635 120.500 -0.068 0.000 2.276 13 R HA 0.140 nan 4.340 nan 0.000 0.195 13 R C -0.307 176.020 176.300 0.045 0.000 0.908 13 R CA 0.649 56.797 56.100 0.081 0.000 1.083 13 R CB 1.919 32.237 30.300 0.031 0.000 1.182 13 R HN -0.452 7.858 8.270 -0.157 -0.134 0.608 14 T N 5.523 119.951 114.554 -0.211 0.000 2.832 14 T HA 0.321 nan 4.350 nan 0.000 0.313 14 T C -1.741 172.747 174.700 -0.354 0.000 1.035 14 T CA 0.048 62.052 62.100 -0.160 0.000 0.950 14 T CB -0.395 68.393 68.868 -0.133 0.000 0.984 14 T HN -0.373 8.018 8.240 -0.264 -0.309 0.486 15 F N 6.260 126.193 119.950 -0.028 0.000 2.458 15 F HA 0.373 nan 4.527 nan 0.000 0.330 15 F C -2.259 173.516 175.800 -0.041 0.000 1.082 15 F CA -3.298 54.683 58.000 -0.032 0.000 0.995 15 F CB 0.877 39.862 39.000 -0.025 0.000 1.170 15 F HN -0.209 8.271 8.300 0.300 0.000 0.478 16 P HA -0.070 nan 4.420 nan 0.000 0.264 16 P C -1.905 175.419 177.300 0.039 0.000 1.193 16 P CA -0.074 63.039 63.100 0.021 0.000 0.763 16 P CB 0.331 32.023 31.700 -0.014 0.000 0.810 17 K N 3.814 124.218 120.400 0.006 0.000 2.166 17 K HA 0.344 nan 4.320 nan 0.000 0.245 17 K C -0.686 175.906 176.600 -0.012 0.000 0.967 17 K CA -2.059 54.232 56.287 0.006 0.000 0.863 17 K CB 2.103 34.604 32.500 0.003 0.000 1.107 17 K HN 0.263 8.845 8.250 -0.016 -0.342 0.436 18 R N -0.258 120.240 120.500 -0.003 0.000 2.623 18 R HA -0.188 nan 4.340 nan 0.000 0.271 18 R C 0.710 177.000 176.300 -0.016 0.000 1.043 18 R CA 1.584 57.683 56.100 -0.003 0.000 1.083 18 R CB -0.272 30.033 30.300 0.008 0.000 0.974 18 R HN -0.034 8.238 8.270 0.003 0.000 0.436 19 G N 5.318 114.105 108.800 -0.022 0.000 2.225 19 G HA2 -0.503 nan 3.960 nan 0.000 0.254 19 G HA3 -0.503 nan 3.960 nan 0.000 0.254 19 G C -0.958 173.909 174.900 -0.055 0.000 0.988 19 G CA -0.210 44.872 45.100 -0.030 0.000 0.625 19 G HN 0.569 8.850 8.290 -0.014 0.000 0.527 20 Q N 1.035 120.789 119.800 -0.077 0.000 2.259 20 Q HA 0.089 nan 4.340 nan 0.000 0.246 20 Q C -0.487 175.404 176.000 -0.181 0.000 0.920 20 Q CA -0.400 55.339 55.803 -0.108 0.000 0.895 20 Q CB 1.350 30.026 28.738 -0.103 0.000 1.220 20 Q HN -0.592 7.559 8.270 -0.069 0.078 0.439 21 T N 4.419 118.859 114.554 -0.189 0.000 2.728 21 T HA 0.322 nan 4.350 nan 0.000 0.296 21 T C -0.784 173.717 174.700 -0.332 0.000 0.940 21 T CA 0.887 62.827 62.100 -0.266 0.000 1.013 21 T CB -0.251 68.511 68.868 -0.177 0.000 0.912 21 T HN 0.269 8.424 8.240 -0.142 0.000 0.484 22 C N 9.090 128.046 119.300 -0.573 0.000 2.369 22 C HA 0.660 nan 4.460 nan 0.000 0.358 22 C C -0.813 173.970 174.990 -0.344 0.000 1.274 22 C CA -0.384 58.333 59.018 -0.502 0.000 1.935 22 C CB 0.025 27.308 27.740 -0.763 0.000 2.431 22 C HN 0.828 8.550 8.230 -0.848 0.000 0.545 23 V N 5.545 125.368 119.914 -0.151 0.000 2.378 23 V HA 0.681 nan 4.120 nan 0.000 0.288 23 V C -1.446 174.670 176.094 0.036 0.000 1.016 23 V CA -0.592 61.671 62.300 -0.063 0.000 0.840 23 V CB 0.816 32.595 31.823 -0.074 0.000 0.994 23 V HN 0.360 8.469 8.190 -0.134 0.000 0.431 24 V N 1.948 121.966 119.914 0.173 0.000 3.074 24 V HA 0.888 nan 4.120 nan 0.000 0.314 24 V C -1.965 174.300 176.094 0.286 0.000 1.117 24 V CA -3.093 59.376 62.300 0.280 0.000 1.014 24 V CB 3.513 35.640 31.823 0.507 0.000 1.057 24 V HN 0.933 9.246 8.190 0.206 0.000 0.438 25 H N 1.911 121.153 119.070 0.288 0.000 2.495 25 H HA 0.931 nan 4.556 nan 0.000 0.348 25 H C -1.783 173.737 175.328 0.320 0.000 1.113 25 H CA -1.946 54.238 56.048 0.227 0.000 1.195 25 H CB 3.588 33.414 29.762 0.107 0.000 1.521 25 H HN -0.115 8.376 8.280 0.353 0.000 0.509 26 Y N -0.298 120.245 120.300 0.406 0.000 2.581 26 Y HA 0.658 nan 4.550 nan 0.000 0.345 26 Y C -2.422 173.615 175.900 0.228 0.000 1.036 26 Y CA -2.457 55.870 58.100 0.378 0.000 1.042 26 Y CB 2.550 41.352 38.460 0.570 0.000 1.289 26 Y HN 0.651 8.968 8.280 0.060 0.000 0.471 27 T N 2.766 117.494 114.554 0.290 0.000 2.848 27 T HA 0.540 nan 4.350 nan 0.000 0.285 27 T C -1.498 173.223 174.700 0.034 0.000 0.995 27 T CA -0.614 61.513 62.100 0.045 0.000 0.970 27 T CB 2.435 71.278 68.868 -0.043 0.000 0.976 27 T HN 0.351 8.842 8.240 0.418 0.000 0.441 28 G N 3.774 112.362 108.800 -0.353 0.000 2.379 28 G HA2 0.954 nan 3.960 nan 0.000 0.327 28 G HA3 0.954 nan 3.960 nan 0.000 0.327 28 G C -2.852 171.309 174.900 -1.231 0.000 1.145 28 G CA -1.531 42.907 45.100 -1.104 0.000 0.905 28 G HN 0.888 8.928 8.290 -0.418 0.000 0.466 29 M N 2.482 121.689 119.600 -0.655 0.000 2.501 29 M HA 0.646 nan 4.480 nan 0.000 0.293 29 M C -1.590 174.802 176.300 0.153 0.000 1.192 29 M CA -0.634 54.546 55.300 -0.199 0.000 0.886 29 M CB 5.205 37.736 32.600 -0.114 0.000 1.710 29 M HN 0.726 8.681 8.290 -0.559 0.000 0.457 30 L N 0.437 121.805 121.223 0.241 0.000 2.418 30 L HA 0.196 nan 4.340 nan 0.000 0.265 30 L C 1.174 178.095 176.870 0.085 0.000 1.143 30 L CA -1.154 53.786 54.840 0.167 0.000 0.809 30 L CB -0.130 42.005 42.059 0.127 0.000 1.124 30 L HN 0.603 8.971 8.230 0.230 0.000 0.456 31 E N 5.404 125.645 120.200 0.068 0.000 2.169 31 E HA -0.499 nan 4.350 nan 0.000 0.202 31 E C 1.056 177.678 176.600 0.038 0.000 1.016 31 E CA 3.284 59.714 56.400 0.049 0.000 0.817 31 E CB 0.035 29.763 29.700 0.047 0.000 0.736 31 E HN 0.296 8.700 8.360 0.074 0.000 0.462 32 D N -4.430 115.992 120.400 0.038 0.000 2.263 32 D HA -0.174 nan 4.640 nan 0.000 0.208 32 D C 1.066 177.381 176.300 0.025 0.000 0.971 32 D CA 0.228 54.246 54.000 0.029 0.000 0.867 32 D CB -0.391 40.426 40.800 0.028 0.000 0.929 32 D HN -0.157 8.231 8.370 0.043 0.007 0.492 33 G N -0.708 108.109 108.800 0.028 0.000 2.192 33 G HA2 -0.387 nan 3.960 nan 0.000 0.193 33 G HA3 -0.387 nan 3.960 nan 0.000 0.193 33 G C -1.255 173.653 174.900 0.014 0.000 0.999 33 G CA -0.480 44.629 45.100 0.015 0.000 0.659 33 G HN 0.127 8.277 8.290 0.039 0.164 0.503 34 K N 3.472 123.893 120.400 0.035 0.000 2.383 34 K HA -0.055 nan 4.320 nan 0.000 0.286 34 K C -1.106 175.523 176.600 0.050 0.000 1.051 34 K CA -0.337 55.974 56.287 0.041 0.000 0.974 34 K CB 0.580 33.115 32.500 0.059 0.000 0.968 34 K HN -0.355 8.248 8.250 0.045 -0.326 0.475 35 K N 7.591 127.983 120.400 -0.014 0.000 2.339 35 K HA 0.021 nan 4.320 nan 0.000 0.286 35 K C -0.263 176.309 176.600 -0.048 0.000 1.050 35 K CA 0.643 56.861 56.287 -0.115 0.000 0.956 35 K CB 0.291 32.715 32.500 -0.126 0.000 0.990 35 K HN 0.396 8.636 8.250 -0.016 0.000 0.475 36 F N 3.025 122.946 119.950 -0.048 0.000 2.720 36 F HA 0.332 nan 4.527 nan 0.000 0.301 36 F C -0.721 175.070 175.800 -0.014 0.000 1.103 36 F CA -1.131 56.846 58.000 -0.037 0.000 1.291 36 F CB 0.981 39.948 39.000 -0.054 0.000 1.086 36 F HN 0.300 8.110 8.300 -0.816 0.000 0.592 37 D N -0.363 119.832 120.400 -0.342 0.000 2.685 37 D HA 0.161 nan 4.640 nan 0.000 0.236 37 D C -2.695 173.482 176.300 -0.205 0.000 1.233 37 D CA 0.108 54.039 54.000 -0.114 0.000 0.760 37 D CB 3.242 44.137 40.800 0.158 0.000 1.410 37 D HN -0.783 7.193 8.370 -0.657 0.000 0.439 38 S N 0.639 116.213 115.700 -0.210 0.000 2.562 38 S HA 0.388 nan 4.470 nan 0.000 0.274 38 S C -0.347 174.005 174.600 -0.414 0.000 1.160 38 S CA -0.995 56.986 58.200 -0.364 0.000 0.933 38 S CB 1.688 64.749 63.200 -0.231 0.000 1.100 38 S HN -0.150 8.076 8.310 -0.140 0.000 0.468 39 S N 6.609 121.906 115.700 -0.671 0.000 2.461 39 S HA -0.050 nan 4.470 nan 0.000 0.228 39 S C 1.790 176.354 174.600 -0.060 0.000 1.005 39 S CA 2.363 60.397 58.200 -0.276 0.000 0.942 39 S CB 0.541 63.645 63.200 -0.161 0.000 0.776 39 S HN 0.649 8.318 8.310 -1.070 0.000 0.514 40 R N 0.995 121.360 120.500 -0.224 0.000 2.092 40 R HA -0.256 nan 4.340 nan 0.000 0.231 40 R C 2.525 178.713 176.300 -0.186 0.000 1.119 40 R CA 3.091 58.960 56.100 -0.385 0.000 0.970 40 R CB -0.195 29.868 30.300 -0.394 0.000 0.864 40 R HN -0.624 7.443 8.270 -0.281 0.034 0.440 41 D N -0.724 119.590 120.400 -0.143 0.000 2.263 41 D HA -0.118 nan 4.640 nan 0.000 0.208 41 D C 0.963 177.234 176.300 -0.048 0.000 0.971 41 D CA 2.377 56.324 54.000 -0.089 0.000 0.867 41 D CB -0.472 40.277 40.800 -0.084 0.000 0.929 41 D HN -0.534 7.733 8.370 -0.172 0.000 0.492 42 R N -3.422 117.060 120.500 -0.030 0.000 2.300 42 R HA 0.065 nan 4.340 nan 0.000 0.199 42 R C -0.423 175.899 176.300 0.038 0.000 0.920 42 R CA -0.357 55.748 56.100 0.008 0.000 1.046 42 R CB 0.515 30.827 30.300 0.020 0.000 0.984 42 R HN -0.741 7.352 8.270 -0.046 0.150 0.493 43 N N -2.822 115.908 118.700 0.050 0.000 2.735 43 N HA -0.385 nan 4.740 nan 0.000 0.248 43 N C -1.700 173.901 175.510 0.152 0.000 1.083 43 N CA 1.303 54.409 53.050 0.094 0.000 0.703 43 N CB -0.882 37.637 38.487 0.053 0.000 1.005 43 N HN -0.312 7.890 8.380 0.014 0.186 0.550 44 K N -0.369 120.157 120.400 0.210 0.000 2.615 44 K HA 0.389 nan 4.320 nan 0.000 0.249 44 K C -3.314 173.349 176.600 0.104 0.000 0.977 44 K CA -2.838 53.530 56.287 0.136 0.000 0.833 44 K CB 2.033 34.593 32.500 0.100 0.000 1.208 44 K HN -0.417 7.981 8.250 0.247 0.000 0.443 45 P HA -0.016 nan 4.420 nan 0.000 0.267 45 P C -1.368 176.014 177.300 0.136 0.000 1.200 45 P CA 0.002 62.977 63.100 -0.209 0.000 0.772 45 P CB 0.400 31.922 31.700 -0.296 0.000 0.855 46 F N 5.259 125.293 119.950 0.139 0.000 2.411 46 F HA 0.162 nan 4.527 nan 0.000 0.350 46 F C -1.794 174.165 175.800 0.266 0.000 1.114 46 F CA -1.493 56.654 58.000 0.246 0.000 1.135 46 F CB 2.221 41.464 39.000 0.404 0.000 1.120 46 F HN 0.567 9.106 8.300 0.398 0.000 0.495 47 K N 7.187 127.416 120.400 -0.285 0.000 2.244 47 K HA 0.647 nan 4.320 nan 0.000 0.260 47 K C -1.413 174.922 176.600 -0.442 0.000 0.951 47 K CA -1.000 55.110 56.287 -0.295 0.000 0.826 47 K CB 1.996 34.409 32.500 -0.144 0.000 1.108 47 K HN 0.192 8.355 8.250 -0.145 0.000 0.433 48 F N -0.658 118.972 119.950 -0.534 0.000 2.645 48 F HA 0.385 nan 4.527 nan 0.000 0.310 48 F C -2.380 173.322 175.800 -0.164 0.000 1.102 48 F CA -2.509 55.261 58.000 -0.382 0.000 0.952 48 F CB 2.977 41.714 39.000 -0.438 0.000 1.326 48 F HN 0.624 8.587 8.300 -0.562 0.000 0.456 49 M N 0.984 120.542 119.600 -0.071 0.000 2.113 49 M HA 0.410 nan 4.480 nan 0.000 0.352 49 M C -1.573 174.724 176.300 -0.005 0.000 1.170 49 M CA -0.835 54.393 55.300 -0.120 0.000 1.053 49 M CB 1.605 34.187 32.600 -0.030 0.000 1.601 49 M HN 0.535 8.892 8.290 0.113 0.000 0.459 50 L N 7.734 128.883 121.223 -0.123 0.000 2.410 50 L HA -0.025 nan 4.340 nan 0.000 0.273 50 L C -0.454 176.465 176.870 0.082 0.000 1.144 50 L CA 0.730 55.605 54.840 0.058 0.000 0.863 50 L CB 0.522 42.565 42.059 -0.028 0.000 1.140 50 L HN 0.354 8.444 8.230 -0.232 0.000 0.463 51 G N 4.613 113.492 108.800 0.132 0.000 2.399 51 G HA2 -0.505 nan 3.960 nan 0.000 0.216 51 G HA3 -0.505 nan 3.960 nan 0.000 0.216 51 G C 0.500 175.445 174.900 0.074 0.000 1.096 51 G CA 0.957 46.105 45.100 0.081 0.000 0.650 51 G HN 0.307 8.721 8.290 0.208 0.000 0.512 52 K N 1.744 122.189 120.400 0.077 0.000 2.098 52 K HA -0.108 nan 4.320 nan 0.000 0.203 52 K C 0.155 176.809 176.600 0.090 0.000 1.051 52 K CA 0.805 57.131 56.287 0.066 0.000 0.957 52 K CB 0.452 32.981 32.500 0.048 0.000 0.738 52 K HN -0.383 7.836 8.250 0.069 0.072 0.447 53 Q N -0.088 119.801 119.800 0.148 0.000 2.314 53 Q HA -0.058 nan 4.340 nan 0.000 0.258 53 Q C -0.497 175.563 176.000 0.101 0.000 0.954 53 Q CA -0.063 55.831 55.803 0.152 0.000 0.890 53 Q CB 0.797 29.695 28.738 0.267 0.000 1.210 53 Q HN -0.456 7.930 8.270 0.193 0.000 0.410 54 E N 5.128 125.358 120.200 0.051 0.000 2.104 54 E HA 0.010 nan 4.350 nan 0.000 0.278 54 E C -0.643 175.928 176.600 -0.049 0.000 1.127 54 E CA 0.416 56.820 56.400 0.007 0.000 0.897 54 E CB -0.124 29.577 29.700 0.002 0.000 1.043 54 E HN 0.249 8.642 8.360 0.055 0.000 0.410 55 V N -1.214 118.656 119.914 -0.073 0.000 3.074 55 V HA 0.461 nan 4.120 nan 0.000 0.314 55 V C -0.918 175.076 176.094 -0.166 0.000 1.117 55 V CA -2.638 59.552 62.300 -0.185 0.000 1.014 55 V CB 2.652 34.323 31.823 -0.253 0.000 1.057 55 V HN 0.363 8.535 8.190 -0.030 0.000 0.438 56 I N -4.002 116.412 120.570 -0.259 0.000 2.872 56 I HA 0.125 nan 4.170 nan 0.000 0.291 56 I C 0.828 176.894 176.117 -0.085 0.000 1.216 56 I CA 0.003 61.153 61.300 -0.251 0.000 1.424 56 I CB 0.265 38.028 38.000 -0.396 0.000 1.351 56 I HN -0.179 7.820 8.210 -0.352 0.000 0.592 57 R N 5.692 126.128 120.500 -0.107 0.000 2.103 57 R HA -0.448 nan 4.340 nan 0.000 0.242 57 R C 1.915 178.267 176.300 0.087 0.000 1.142 57 R CA 3.281 59.324 56.100 -0.095 0.000 0.960 57 R CB -0.186 29.894 30.300 -0.367 0.000 0.858 57 R HN 0.788 8.957 8.270 -0.168 0.000 0.439 58 G N -3.082 105.855 108.800 0.229 0.000 2.450 58 G HA2 -0.282 nan 3.960 nan 0.000 0.220 58 G HA3 -0.282 nan 3.960 nan 0.000 0.220 58 G C 0.610 175.626 174.900 0.195 0.000 1.130 58 G CA 1.528 46.822 45.100 0.323 0.000 0.760 58 G HN 0.332 8.725 8.290 0.172 0.000 0.557 59 W N 1.841 123.098 121.300 -0.071 0.000 2.443 59 W HA -0.217 nan 4.660 nan 0.000 0.296 59 W C 0.988 177.469 176.519 -0.063 0.000 1.202 59 W CA 3.152 60.399 57.345 -0.163 0.000 1.312 59 W CB 0.550 29.795 29.460 -0.358 0.000 1.120 59 W HN -0.332 7.842 8.180 0.221 0.139 0.536 60 E N -0.128 120.185 120.200 0.188 0.000 2.051 60 E HA -0.484 nan 4.350 nan 0.000 0.192 60 E C 2.198 178.841 176.600 0.071 0.000 0.991 60 E CA 3.987 60.476 56.400 0.148 0.000 0.799 60 E CB -0.115 29.664 29.700 0.131 0.000 0.748 60 E HN -0.565 7.921 8.360 0.211 0.000 0.449 61 E N -1.893 118.354 120.200 0.079 0.000 2.106 61 E HA -0.297 nan 4.350 nan 0.000 0.192 61 E C 2.846 179.464 176.600 0.029 0.000 0.984 61 E CA 2.210 58.655 56.400 0.074 0.000 0.806 61 E CB -0.069 29.717 29.700 0.144 0.000 0.750 61 E HN -0.178 8.246 8.360 0.106 0.000 0.458 62 G N -0.712 108.080 108.800 -0.013 0.000 2.414 62 G HA2 -0.218 nan 3.960 nan 0.000 0.215 62 G HA3 -0.218 nan 3.960 nan 0.000 0.215 62 G C 1.837 176.663 174.900 -0.123 0.000 1.188 62 G CA 1.789 46.848 45.100 -0.068 0.000 0.783 62 G HN -0.204 8.089 8.290 0.004 0.000 0.537 63 V N 3.204 122.974 119.914 -0.239 0.000 2.490 63 V HA -0.300 nan 4.120 nan 0.000 0.250 63 V C 2.397 178.470 176.094 -0.036 0.000 1.061 63 V CA 3.029 65.208 62.300 -0.202 0.000 1.064 63 V CB -1.096 30.552 31.823 -0.292 0.000 0.670 63 V HN 0.040 8.033 8.190 -0.328 0.000 0.461 64 A N -0.514 122.310 122.820 0.007 0.000 2.024 64 A HA -0.282 nan 4.320 nan 0.000 0.220 64 A C 1.099 178.750 177.584 0.112 0.000 1.164 64 A CA 2.899 54.972 52.037 0.059 0.000 0.643 64 A CB -0.523 18.506 19.000 0.049 0.000 0.806 64 A HN -0.295 7.835 8.150 -0.010 0.014 0.451 65 Q N -4.265 115.592 119.800 0.096 0.000 2.320 65 Q HA -0.048 nan 4.340 nan 0.000 0.201 65 Q C -0.384 175.773 176.000 0.261 0.000 0.910 65 Q CA -0.356 55.539 55.803 0.154 0.000 0.946 65 Q CB 0.424 29.205 28.738 0.071 0.000 1.062 65 Q HN -0.502 7.657 8.270 0.044 0.137 0.503 66 M N -0.238 119.460 119.600 0.162 0.000 2.367 66 M HA 0.016 nan 4.480 nan 0.000 0.339 66 M C -0.932 175.290 176.300 -0.129 0.000 1.177 66 M CA 0.017 55.342 55.300 0.042 0.000 1.068 66 M CB 2.294 34.874 32.600 -0.033 0.000 1.602 66 M HN -0.553 7.650 8.290 0.125 0.162 0.457 67 S N 0.018 115.503 115.700 -0.359 0.000 2.690 67 S HA 0.468 nan 4.470 nan 0.000 0.291 67 S C 0.091 174.495 174.600 -0.327 0.000 1.138 67 S CA -1.697 56.097 58.200 -0.678 0.000 1.013 67 S CB 2.254 64.874 63.200 -0.967 0.000 1.053 67 S HN 0.362 8.843 8.310 -0.217 -0.301 0.539 68 V N 0.048 119.791 119.914 -0.285 0.000 2.617 68 V HA -0.286 nan 4.120 nan 0.000 0.304 68 V C 0.789 176.809 176.094 -0.122 0.000 1.040 68 V CA 2.703 64.905 62.300 -0.163 0.000 1.149 68 V CB -1.470 30.270 31.823 -0.138 0.000 0.914 68 V HN 0.050 8.027 8.190 -0.354 0.000 0.487 69 G N 5.908 114.663 108.800 -0.076 0.000 2.213 69 G HA2 -0.473 nan 3.960 nan 0.000 0.236 69 G HA3 -0.473 nan 3.960 nan 0.000 0.236 69 G C -1.170 173.709 174.900 -0.035 0.000 0.991 69 G CA -0.053 45.019 45.100 -0.046 0.000 0.629 69 G HN 0.822 9.073 8.290 -0.065 0.000 0.517 70 Q N 0.955 120.723 119.800 -0.052 0.000 2.327 70 Q HA -0.064 nan 4.340 nan 0.000 0.254 70 Q C -1.887 174.110 176.000 -0.005 0.000 0.952 70 Q CA 0.287 56.070 55.803 -0.034 0.000 0.884 70 Q CB 1.518 30.224 28.738 -0.052 0.000 1.224 70 Q HN -0.505 7.652 8.270 -0.079 0.065 0.422 71 R N 4.252 124.758 120.500 0.010 0.000 2.494 71 R HA 0.811 nan 4.340 nan 0.000 0.305 71 R C -2.316 174.001 176.300 0.028 0.000 0.959 71 R CA -1.499 54.619 56.100 0.031 0.000 0.864 71 R CB 3.095 33.417 30.300 0.037 0.000 1.159 71 R HN 0.527 8.693 8.270 0.005 0.107 0.446 72 A N 5.434 128.276 122.820 0.036 0.000 2.566 72 A HA 0.777 nan 4.320 nan 0.000 0.292 72 A C -3.129 174.490 177.584 0.058 0.000 1.112 72 A CA -1.303 50.755 52.037 0.034 0.000 0.707 72 A CB 4.538 23.548 19.000 0.016 0.000 1.302 72 A HN 0.975 9.154 8.150 0.048 0.000 0.409 73 K N 0.344 120.780 120.400 0.060 0.000 2.307 73 K HA 0.774 nan 4.320 nan 0.000 0.263 73 K C -1.552 175.103 176.600 0.091 0.000 0.973 73 K CA -1.760 54.580 56.287 0.087 0.000 0.846 73 K CB 2.221 34.761 32.500 0.067 0.000 1.100 73 K HN 0.479 8.648 8.250 0.046 0.109 0.438 74 L N 7.634 128.942 121.223 0.142 0.000 2.272 74 L HA 0.519 nan 4.340 nan 0.000 0.289 74 L C -1.280 175.701 176.870 0.186 0.000 1.032 74 L CA -1.194 53.732 54.840 0.142 0.000 0.810 74 L CB 0.840 42.989 42.059 0.151 0.000 1.205 74 L HN 0.755 9.107 8.230 0.203 0.000 0.422 75 T N 7.021 121.648 114.554 0.122 0.000 2.756 75 T HA 0.599 nan 4.350 nan 0.000 0.290 75 T C -1.161 173.601 174.700 0.103 0.000 0.985 75 T CA 0.019 62.188 62.100 0.114 0.000 0.955 75 T CB 0.242 69.150 68.868 0.066 0.000 0.930 75 T HN 0.708 8.998 8.240 0.083 0.000 0.451 76 I N 7.919 128.581 120.570 0.154 0.000 2.389 76 I HA 0.582 nan 4.170 nan 0.000 0.288 76 I C -1.171 175.016 176.117 0.117 0.000 0.999 76 I CA -1.608 59.779 61.300 0.146 0.000 1.129 76 I CB 2.444 40.607 38.000 0.272 0.000 1.288 76 I HN 1.129 9.344 8.210 0.184 0.106 0.444 77 S N 7.837 123.567 115.700 0.050 0.000 2.572 77 S HA 0.247 nan 4.470 nan 0.000 0.279 77 S C -0.273 174.406 174.600 0.133 0.000 1.341 77 S CA -1.315 56.923 58.200 0.063 0.000 1.043 77 S CB -0.340 62.858 63.200 -0.003 0.000 0.887 77 S HN 0.330 8.621 8.310 -0.032 0.000 0.516 78 P HA -0.226 nan 4.420 nan 0.000 0.217 78 P C 0.012 177.399 177.300 0.145 0.000 1.148 78 P CA 2.708 65.895 63.100 0.145 0.000 0.828 78 P CB -0.429 31.366 31.700 0.157 0.000 0.783 79 D N -2.453 118.050 120.400 0.171 0.000 2.310 79 D HA -0.242 nan 4.640 nan 0.000 0.212 79 D C 0.642 177.074 176.300 0.220 0.000 0.965 79 D CA 2.001 56.106 54.000 0.176 0.000 0.879 79 D CB -1.413 39.505 40.800 0.196 0.000 0.921 79 D HN 0.287 8.756 8.370 0.165 0.000 0.510 80 Y N -1.321 118.985 120.300 0.010 0.000 2.524 80 Y HA 0.014 nan 4.550 nan 0.000 0.266 80 Y C -1.857 174.014 175.900 -0.048 0.000 1.180 80 Y CA -0.073 58.023 58.100 -0.007 0.000 1.244 80 Y CB 0.524 38.996 38.460 0.022 0.000 1.125 80 Y HN -0.053 8.254 8.280 0.341 0.177 0.524 81 A N 0.509 123.355 122.820 0.043 0.000 2.841 81 A HA 0.316 nan 4.320 nan 0.000 0.188 81 A C -1.014 176.372 177.584 -0.331 0.000 1.149 81 A CA 0.091 52.043 52.037 -0.141 0.000 1.384 81 A CB 0.508 19.550 19.000 0.069 0.000 1.874 81 A HN -0.381 7.631 8.150 0.068 0.179 0.643 82 Y N -0.414 119.902 120.300 0.027 0.000 2.485 82 Y HA 0.095 nan 4.550 nan 0.000 0.260 82 Y C 0.899 176.789 175.900 -0.018 0.000 1.173 82 Y CA 0.046 58.143 58.100 -0.004 0.000 1.252 82 Y CB 0.598 39.045 38.460 -0.022 0.000 1.123 82 Y HN 0.201 8.577 8.280 0.160 0.000 0.524 83 G N 0.377 109.229 108.800 0.087 0.000 2.614 83 G HA2 -0.539 nan 3.960 nan 0.000 0.303 83 G HA3 -0.539 nan 3.960 nan 0.000 0.303 83 G C -0.190 174.690 174.900 -0.033 0.000 1.270 83 G CA 0.956 46.092 45.100 0.059 0.000 0.988 83 G HN 0.051 8.243 8.290 0.080 0.146 0.551 84 A N 1.756 124.525 122.820 -0.083 0.000 1.968 84 A HA -0.033 nan 4.320 nan 0.000 0.217 84 A C 0.688 178.084 177.584 -0.313 0.000 1.169 84 A CA 2.646 54.483 52.037 -0.333 0.000 0.638 84 A CB -0.137 18.824 19.000 -0.064 0.000 0.812 84 A HN 0.414 8.561 8.150 -0.004 0.000 0.446 85 T N -7.853 106.626 114.554 -0.126 0.000 2.976 85 T HA 0.033 nan 4.350 nan 0.000 0.257 85 T C 1.085 175.734 174.700 -0.085 0.000 1.051 85 T CA 0.182 62.227 62.100 -0.092 0.000 1.141 85 T CB 0.910 69.756 68.868 -0.036 0.000 0.881 85 T HN -0.563 7.640 8.240 -0.062 0.000 0.461 86 G N 4.261 113.047 108.800 -0.023 0.000 2.615 86 G HA2 -0.386 nan 3.960 nan 0.000 0.218 86 G HA3 -0.386 nan 3.960 nan 0.000 0.218 86 G C -2.096 172.761 174.900 -0.073 0.000 1.339 86 G CA -0.322 44.752 45.100 -0.044 0.000 0.884 86 G HN -0.452 7.865 8.290 0.045 0.000 0.559 87 H N 1.325 120.185 119.070 -0.352 0.000 3.078 87 H HA 0.399 nan 4.556 nan 0.000 0.319 87 H C -2.433 172.732 175.328 -0.272 0.000 0.995 87 H CA -2.629 53.183 56.048 -0.394 0.000 1.417 87 H CB 1.582 30.858 29.762 -0.809 0.000 1.598 87 H HN 0.211 8.242 8.280 -0.223 0.115 0.515 88 P HA -0.205 nan 4.420 nan 0.000 0.257 88 P C -0.156 177.012 177.300 -0.219 0.000 1.162 88 P CA 1.187 64.129 63.100 -0.264 0.000 0.762 88 P CB -0.303 31.252 31.700 -0.242 0.000 0.753 89 G N 1.531 110.247 108.800 -0.139 0.000 2.199 89 G HA2 -0.351 nan 3.960 nan 0.000 0.254 89 G HA3 -0.351 nan 3.960 nan 0.000 0.254 89 G C -0.587 174.271 174.900 -0.070 0.000 0.982 89 G CA 0.378 45.424 45.100 -0.089 0.000 0.632 89 G HN 0.485 8.695 8.290 -0.133 0.000 0.529 90 I N -2.652 117.859 120.570 -0.099 0.000 3.990 90 I HA 0.177 nan 4.170 nan 0.000 0.275 90 I C -1.713 174.239 176.117 -0.275 0.000 1.157 90 I CA 0.515 61.742 61.300 -0.122 0.000 1.338 90 I CB 3.153 41.109 38.000 -0.074 0.000 1.588 90 I HN -0.206 7.864 8.210 -0.134 0.060 0.441 91 I N -0.986 119.382 120.570 -0.338 0.000 2.378 91 I HA 0.509 nan 4.170 nan 0.000 0.291 91 I C -2.106 173.877 176.117 -0.224 0.000 0.992 91 I CA -4.773 56.289 61.300 -0.396 0.000 1.154 91 I CB 0.708 38.381 38.000 -0.545 0.000 1.315 91 I HN -0.178 7.867 8.210 -0.274 0.000 0.448 92 P HA 0.245 nan 4.420 nan 0.000 0.270 92 P C -1.961 175.286 177.300 -0.089 0.000 1.223 92 P CA -1.737 61.304 63.100 -0.097 0.000 0.785 92 P CB -0.864 30.801 31.700 -0.059 0.000 0.923 93 P HA -0.269 nan 4.420 nan 0.000 0.263 93 P C -0.491 176.720 177.300 -0.149 0.000 1.175 93 P CA 0.868 63.833 63.100 -0.226 0.000 0.761 93 P CB 0.049 31.590 31.700 -0.265 0.000 0.794 94 H N -2.122 116.969 119.070 0.035 0.000 2.820 94 H HA -0.460 nan 4.556 nan 0.000 0.295 94 H C -0.939 174.412 175.328 0.040 0.000 1.187 94 H CA 1.416 57.488 56.048 0.039 0.000 1.144 94 H CB -2.580 27.199 29.762 0.027 0.000 1.354 94 H HN 0.625 8.583 8.280 -0.379 0.095 0.395 95 A N -1.539 121.344 122.820 0.104 0.000 2.331 95 A HA 0.195 nan 4.320 nan 0.000 0.283 95 A C -0.816 176.829 177.584 0.101 0.000 1.142 95 A CA -0.604 51.482 52.037 0.081 0.000 0.812 95 A CB 1.261 20.273 19.000 0.020 0.000 1.074 95 A HN -0.679 7.514 8.150 0.072 0.000 0.497 96 T N 3.655 118.263 114.554 0.090 0.000 2.817 96 T HA 0.207 nan 4.350 nan 0.000 0.293 96 T C -0.938 173.826 174.700 0.106 0.000 0.964 96 T CA 0.535 62.694 62.100 0.098 0.000 1.085 96 T CB 0.408 69.321 68.868 0.075 0.000 0.921 96 T HN 0.148 8.435 8.240 0.078 0.000 0.502 97 L N 5.608 126.918 121.223 0.145 0.000 2.334 97 L HA 0.880 nan 4.340 nan 0.000 0.273 97 L C -1.456 175.493 176.870 0.132 0.000 1.013 97 L CA -1.107 53.823 54.840 0.149 0.000 0.816 97 L CB 2.560 44.764 42.059 0.242 0.000 1.278 97 L HN 0.522 8.852 8.230 0.167 0.000 0.431 98 V N 1.143 121.074 119.914 0.030 0.000 2.444 98 V HA 0.622 nan 4.120 nan 0.000 0.294 98 V C -1.460 174.601 176.094 -0.055 0.000 1.022 98 V CA -1.040 61.291 62.300 0.050 0.000 0.850 98 V CB 1.462 33.303 31.823 0.030 0.000 0.992 98 V HN 0.648 8.827 8.190 -0.019 0.000 0.426 99 F N 7.188 127.241 119.950 0.172 0.000 2.444 99 F HA 0.487 nan 4.527 nan 0.000 0.342 99 F C -1.771 174.121 175.800 0.153 0.000 1.121 99 F CA -1.513 56.612 58.000 0.208 0.000 0.997 99 F CB 3.353 42.563 39.000 0.350 0.000 1.130 99 F HN 1.012 9.539 8.300 0.379 0.000 0.454 100 D N 4.882 125.463 120.400 0.303 0.000 2.396 100 D HA 0.382 nan 4.640 nan 0.000 0.225 100 D C -1.458 175.013 176.300 0.284 0.000 1.121 100 D CA -1.201 52.926 54.000 0.211 0.000 0.853 100 D CB 0.695 41.567 40.800 0.119 0.000 1.043 100 D HN 0.467 9.003 8.370 0.276 0.000 0.500 101 V N 6.458 126.507 119.914 0.225 0.000 2.495 101 V HA 0.583 nan 4.120 nan 0.000 0.298 101 V C -2.213 173.966 176.094 0.143 0.000 1.031 101 V CA -1.500 60.929 62.300 0.215 0.000 0.871 101 V CB 2.793 34.624 31.823 0.013 0.000 0.988 101 V HN 0.726 9.012 8.190 0.160 0.000 0.432 102 E N 6.197 126.505 120.200 0.181 0.000 2.191 102 E HA 0.666 nan 4.350 nan 0.000 0.263 102 E C -2.162 174.506 176.600 0.112 0.000 0.881 102 E CA -2.041 54.433 56.400 0.123 0.000 0.757 102 E CB 3.864 33.647 29.700 0.139 0.000 1.147 102 E HN 0.492 9.013 8.360 0.267 0.000 0.414 103 L N 8.202 129.453 121.223 0.046 0.000 2.312 103 L HA 0.321 nan 4.340 nan 0.000 0.287 103 L C -1.232 175.640 176.870 0.004 0.000 1.091 103 L CA -0.784 54.068 54.840 0.020 0.000 0.846 103 L CB -0.108 41.931 42.059 -0.034 0.000 1.219 103 L HN 0.603 8.846 8.230 0.022 0.000 0.439 104 L N 7.408 128.641 121.223 0.018 0.000 2.179 104 L HA -0.070 nan 4.340 nan 0.000 0.208 104 L C 0.214 177.068 176.870 -0.027 0.000 1.096 104 L CA 2.173 57.015 54.840 0.003 0.000 0.779 104 L CB 0.585 42.647 42.059 0.005 0.000 0.922 104 L HN 0.661 8.914 8.230 0.037 0.000 0.443 105 K N -3.314 117.058 120.400 -0.047 0.000 2.622 105 K HA 0.157 nan 4.320 nan 0.000 0.273 105 K C -2.548 174.001 176.600 -0.085 0.000 0.957 105 K CA -0.458 55.793 56.287 -0.061 0.000 0.861 105 K CB 3.672 36.141 32.500 -0.052 0.000 1.405 105 K HN -0.747 7.474 8.250 -0.048 0.000 0.406 106 L N 2.955 124.126 121.223 -0.088 0.000 2.341 106 L HA 0.633 nan 4.340 nan 0.000 0.278 106 L C -0.890 175.927 176.870 -0.087 0.000 1.005 106 L CA -0.786 53.991 54.840 -0.105 0.000 0.818 106 L CB 2.172 44.172 42.059 -0.097 0.000 1.259 106 L HN 0.294 8.479 8.230 -0.076 0.000 0.418 107 E N 0.000 120.142 120.200 -0.097 0.000 2.725 107 E HA 0.000 nan 4.350 nan 0.000 0.291 107 E CA 0.000 56.354 56.400 -0.077 0.000 0.976 107 E CB 0.000 29.654 29.700 -0.077 0.000 0.812 107 E HN 0.000 8.285 8.360 -0.124 0.000 0.440