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 1mg3_1_G DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.232 176.300 -0.113 0.000 2.045 1 D CA 0.000 53.946 54.000 -0.090 0.000 0.868 1 D CB 0.000 40.731 40.800 -0.115 0.000 0.688 2 K N -0.247 120.046 120.400 -0.179 0.000 2.379 2 K HA 0.568 4.890 4.320 0.003 0.000 0.194 2 K C 0.071 176.470 176.600 -0.334 0.000 1.031 2 K CA 0.211 56.361 56.287 -0.229 0.000 1.037 2 K CB 0.811 33.088 32.500 -0.372 0.000 0.824 2 K HN 0.358 nan 8.250 nan 0.000 0.516 3 A N 1.080 123.666 122.820 -0.389 0.000 2.572 3 A HA 0.518 4.840 4.320 0.003 0.000 0.295 3 A C -0.680 176.696 177.584 -0.347 0.000 1.072 3 A CA -0.606 51.138 52.037 -0.488 0.000 0.691 3 A CB 1.406 19.884 19.000 -0.870 0.000 1.291 3 A HN 0.092 nan 8.150 nan 0.000 0.404 4 T N -0.794 113.576 114.554 -0.306 0.000 2.885 4 T HA 0.720 5.071 4.350 0.003 0.000 0.285 4 T C -0.512 174.047 174.700 -0.235 0.000 1.019 4 T CA -0.478 61.492 62.100 -0.217 0.000 1.010 4 T CB 0.748 69.524 68.868 -0.154 0.000 1.022 4 T HN 0.500 nan 8.240 nan 0.000 0.466 5 I N 4.454 124.910 120.570 -0.190 0.000 2.297 5 I HA 0.260 4.432 4.170 0.003 0.000 0.291 5 I C -1.478 174.537 176.117 -0.171 0.000 1.033 5 I CA -2.310 58.870 61.300 -0.200 0.000 1.253 5 I CB 1.548 39.467 38.000 -0.136 0.000 1.396 5 I HN 0.553 nan 8.210 nan 0.000 0.476 6 P HA -0.105 nan 4.420 nan 0.000 0.214 6 P C 0.322 177.522 177.300 -0.166 0.000 1.162 6 P CA 0.972 63.972 63.100 -0.168 0.000 0.879 6 P CB 0.288 31.886 31.700 -0.171 0.000 0.786 7 S N -0.856 114.741 115.700 -0.172 0.000 2.561 7 S HA 0.147 4.618 4.470 0.003 0.000 0.303 7 S C 1.003 175.622 174.600 0.032 0.000 1.110 7 S CA -0.694 57.450 58.200 -0.094 0.000 1.034 7 S CB 0.627 63.741 63.200 -0.142 0.000 1.010 7 S HN -0.014 nan 8.310 nan 0.000 0.482 8 E N 2.965 123.205 120.200 0.067 0.000 2.150 8 E HA 0.021 4.373 4.350 0.003 0.000 0.193 8 E C 0.206 176.937 176.600 0.219 0.000 0.985 8 E CA 0.550 57.033 56.400 0.139 0.000 0.814 8 E CB -0.282 29.455 29.700 0.061 0.000 0.752 8 E HN 0.394 nan 8.360 nan 0.000 0.466 9 S N 1.648 117.465 115.700 0.196 0.000 2.621 9 S HA 0.518 4.989 4.470 0.003 0.000 0.302 9 S C -2.556 172.230 174.600 0.310 0.000 1.093 9 S CA -1.410 56.907 58.200 0.195 0.000 1.017 9 S CB 1.842 65.114 63.200 0.120 0.000 1.077 9 S HN -0.062 nan 8.310 nan 0.000 0.517 10 P HA 0.318 nan 4.420 nan 0.000 0.269 10 P C -0.957 176.518 177.300 0.292 0.000 1.209 10 P CA -0.164 63.092 63.100 0.259 0.000 0.776 10 P CB 0.188 31.950 31.700 0.104 0.000 0.876 11 F N -0.426 119.587 119.950 0.105 0.000 2.620 11 F HA 0.814 5.343 4.527 0.002 0.000 0.320 11 F C -0.495 175.346 175.800 0.067 0.000 1.069 11 F CA -2.329 55.712 58.000 0.070 0.000 0.953 11 F CB 0.373 39.406 39.000 0.054 0.000 1.322 11 F HN 0.268 nan 8.300 nan 0.000 0.479 12 A N 1.042 123.950 122.820 0.147 0.000 2.545 12 A HA 0.468 4.789 4.320 0.003 0.000 0.253 12 A C 1.304 178.867 177.584 -0.036 0.000 1.074 12 A CA 0.186 52.248 52.037 0.041 0.000 0.760 12 A CB -0.489 18.569 19.000 0.096 0.000 1.005 12 A HN 1.511 nan 8.150 nan 0.000 0.506 13 A N 3.346 126.104 122.820 -0.105 0.000 1.940 13 A HA 0.073 4.395 4.320 0.003 0.000 0.219 13 A C 2.271 179.856 177.584 0.002 0.000 1.176 13 A CA 2.105 54.081 52.037 -0.101 0.000 0.631 13 A CB -0.787 18.174 19.000 -0.065 0.000 0.814 13 A HN 1.837 nan 8.150 nan 0.000 0.446 14 A N -0.335 122.502 122.820 0.028 0.000 2.234 14 A HA -0.114 4.208 4.320 0.003 0.000 0.216 14 A C 1.572 179.202 177.584 0.078 0.000 1.167 14 A CA 1.335 53.400 52.037 0.047 0.000 0.698 14 A CB -0.442 18.583 19.000 0.042 0.000 0.779 14 A HN 0.683 nan 8.150 nan 0.000 0.475 15 E N -0.497 119.782 120.200 0.130 0.000 2.463 15 E HA 0.143 4.494 4.350 0.003 0.000 0.193 15 E C -0.686 176.038 176.600 0.206 0.000 1.041 15 E CA -0.258 56.250 56.400 0.180 0.000 0.879 15 E CB 0.392 30.262 29.700 0.283 0.000 0.997 15 E HN 0.329 nan 8.360 nan 0.000 0.478 16 V N 2.138 122.152 119.914 0.167 0.000 2.406 16 V HA 0.267 4.389 4.120 0.003 0.000 0.272 16 V C 0.432 176.577 176.094 0.084 0.000 1.043 16 V CA -0.663 61.728 62.300 0.151 0.000 0.915 16 V CB 1.040 32.928 31.823 0.108 0.000 0.988 16 V HN 0.165 nan 8.190 nan 0.000 0.466 17 A N 4.403 127.266 122.820 0.072 0.000 2.498 17 A HA 0.195 4.517 4.320 0.003 0.000 0.239 17 A C 0.233 177.837 177.584 0.032 0.000 1.068 17 A CA -0.308 51.755 52.037 0.043 0.000 0.766 17 A CB -0.101 18.919 19.000 0.033 0.000 1.003 17 A HN 0.820 nan 8.150 nan 0.000 0.497 18 D N 0.844 121.259 120.400 0.024 0.000 2.424 18 D HA 0.403 5.044 4.640 0.003 0.000 0.244 18 D C 1.318 177.625 176.300 0.013 0.000 1.134 18 D CA 1.758 55.768 54.000 0.017 0.000 0.881 18 D CB 1.052 41.860 40.800 0.014 0.000 1.191 18 D HN 1.034 nan 8.370 nan 0.000 0.445 19 G N 0.977 109.782 108.800 0.008 0.000 2.232 19 G HA2 -0.183 3.779 3.960 0.003 0.000 0.226 19 G HA3 -0.183 3.779 3.960 0.003 0.000 0.226 19 G C 0.521 175.422 174.900 0.002 0.000 0.996 19 G CA 0.174 45.276 45.100 0.004 0.000 0.626 19 G HN 0.853 nan 8.290 nan 0.000 0.509 20 A N 1.538 124.362 122.820 0.007 0.000 2.445 20 A HA 0.565 4.886 4.320 0.003 0.000 0.242 20 A C 0.900 178.476 177.584 -0.014 0.000 1.075 20 A CA -0.060 51.980 52.037 0.005 0.000 0.777 20 A CB 0.145 19.159 19.000 0.024 0.000 1.013 20 A HN 0.704 nan 8.150 nan 0.000 0.493 21 I N 2.344 122.898 120.570 -0.026 0.000 2.662 21 I HA 0.095 4.266 4.170 0.003 0.000 0.285 21 I C 0.070 176.127 176.117 -0.101 0.000 1.161 21 I CA 0.829 62.092 61.300 -0.062 0.000 1.415 21 I CB -0.395 37.562 38.000 -0.071 0.000 1.385 21 I HN 0.243 nan 8.210 nan 0.000 0.552 22 V N 7.358 127.203 119.914 -0.116 0.000 2.841 22 V HA 0.466 4.587 4.120 0.003 0.000 0.310 22 V C -0.272 175.715 176.094 -0.177 0.000 1.090 22 V CA -0.706 61.509 62.300 -0.142 0.000 0.930 22 V CB 2.885 34.671 31.823 -0.063 0.000 1.014 22 V HN 0.392 nan 8.190 nan 0.000 0.425 23 V N 3.271 123.030 119.914 -0.258 0.000 2.409 23 V HA 0.427 4.549 4.120 0.003 0.000 0.290 23 V C -0.540 175.559 176.094 0.009 0.000 1.017 23 V CA -0.714 61.478 62.300 -0.180 0.000 0.841 23 V CB 1.584 33.147 31.823 -0.432 0.000 1.003 23 V HN 0.840 nan 8.190 nan 0.000 0.426 24 D N 4.217 124.655 120.400 0.063 0.000 2.329 24 D HA 0.524 5.166 4.640 0.003 0.000 0.246 24 D C -0.336 176.053 176.300 0.148 0.000 1.111 24 D CA 0.072 54.127 54.000 0.093 0.000 0.941 24 D CB 2.400 43.230 40.800 0.049 0.000 1.169 24 D HN 0.334 nan 8.370 nan 0.000 0.441 25 I N 0.996 121.626 120.570 0.099 0.000 2.439 25 I HA 0.542 4.713 4.170 0.003 0.000 0.285 25 I C -0.337 175.711 176.117 -0.114 0.000 1.021 25 I CA -0.400 60.880 61.300 -0.034 0.000 1.091 25 I CB 1.677 39.627 38.000 -0.083 0.000 1.242 25 I HN 0.320 nan 8.210 nan 0.000 0.439 26 A N 4.839 127.571 122.820 -0.146 0.000 2.608 26 A HA 0.657 4.979 4.320 0.003 0.000 0.292 26 A C -0.318 177.218 177.584 -0.080 0.000 1.066 26 A CA -0.610 51.376 52.037 -0.085 0.000 0.676 26 A CB 1.419 20.407 19.000 -0.020 0.000 1.277 26 A HN 0.529 nan 8.150 nan 0.000 0.413 27 K N 0.985 121.369 120.400 -0.027 0.000 3.035 27 K HA -0.152 4.170 4.320 0.003 0.000 0.262 27 K C 0.125 176.716 176.600 -0.015 0.000 1.024 27 K CA 1.106 57.389 56.287 -0.007 0.000 0.748 27 K CB -1.329 31.168 32.500 -0.004 0.000 1.247 27 K HN 1.487 nan 8.250 nan 0.000 0.482 28 M N -1.794 117.784 119.600 -0.035 0.000 2.427 28 M HA -0.264 4.217 4.480 0.003 0.000 0.204 28 M C 0.174 176.399 176.300 -0.125 0.000 0.413 28 M CA 1.919 57.205 55.300 -0.025 0.000 0.507 28 M CB -2.095 30.575 32.600 0.117 0.000 1.823 28 M HN 0.563 nan 8.290 nan 0.000 0.859 29 K N -1.852 118.381 120.400 -0.278 0.000 2.610 29 K HA 0.555 4.877 4.320 0.003 0.000 0.278 29 K C -1.482 174.950 176.600 -0.279 0.000 0.964 29 K CA -0.965 55.172 56.287 -0.251 0.000 0.859 29 K CB 1.204 33.669 32.500 -0.059 0.000 1.434 29 K HN -0.084 nan 8.250 nan 0.000 0.410 30 Y N 2.503 122.813 120.300 0.017 0.000 2.452 30 Y HA 0.113 4.664 4.550 0.002 0.000 0.348 30 Y C 1.235 177.178 175.900 0.071 0.000 0.985 30 Y CA -0.352 57.810 58.100 0.102 0.000 1.214 30 Y CB 1.025 39.614 38.460 0.216 0.000 1.136 30 Y HN 0.667 nan 8.280 nan 0.000 0.523 31 E N 1.506 121.810 120.200 0.173 0.000 2.171 31 E HA -0.138 4.213 4.350 0.003 0.000 0.197 31 E C 0.129 176.793 176.600 0.107 0.000 0.997 31 E CA 1.288 57.750 56.400 0.104 0.000 0.810 31 E CB -0.058 29.683 29.700 0.068 0.000 0.738 31 E HN 0.493 nan 8.360 nan 0.000 0.467 32 T N 2.133 116.769 114.554 0.136 0.000 3.250 32 T HA 0.239 4.591 4.350 0.003 0.000 0.391 32 T C -2.057 172.718 174.700 0.126 0.000 1.502 32 T CA -1.332 60.827 62.100 0.098 0.000 1.320 32 T CB 1.592 70.489 68.868 0.049 0.000 1.102 32 T HN -0.110 nan 8.240 nan 0.000 0.610 33 P HA -0.100 nan 4.420 nan 0.000 0.216 33 P C 0.526 177.835 177.300 0.016 0.000 1.150 33 P CA 0.955 64.096 63.100 0.068 0.000 0.843 33 P CB 0.372 32.105 31.700 0.056 0.000 0.787 34 E N -0.369 119.850 120.200 0.032 0.000 3.406 34 E HA 0.173 4.525 4.350 0.003 0.000 0.210 34 E C -0.653 175.948 176.600 0.002 0.000 1.167 34 E CA -0.462 55.936 56.400 -0.002 0.000 1.132 34 E CB -0.305 29.416 29.700 0.036 0.000 1.309 34 E HN 0.047 nan 8.360 nan 0.000 0.424 35 L N 3.139 124.352 121.223 -0.017 0.000 2.455 35 L HA 0.155 4.497 4.340 0.003 0.000 0.272 35 L C -0.581 176.206 176.870 -0.138 0.000 1.174 35 L CA 0.276 55.098 54.840 -0.030 0.000 0.869 35 L CB 0.351 42.373 42.059 -0.063 0.000 1.130 35 L HN 0.496 nan 8.230 nan 0.000 0.474 36 H N 4.595 123.634 119.070 -0.052 0.000 2.505 36 H HA 0.506 5.064 4.556 0.003 0.000 0.338 36 H C -0.386 174.902 175.328 -0.067 0.000 1.057 36 H CA -0.412 55.602 56.048 -0.055 0.000 1.202 36 H CB 1.972 31.712 29.762 -0.037 0.000 1.466 36 H HN 0.521 nan 8.280 nan 0.000 0.499 37 V N 0.195 120.111 119.914 0.003 0.000 3.105 37 V HA 0.603 4.724 4.120 0.003 0.000 0.311 37 V C -0.853 175.246 176.094 0.008 0.000 1.287 37 V CA -1.095 61.196 62.300 -0.015 0.000 1.066 37 V CB 2.608 34.384 31.823 -0.078 0.000 1.105 37 V HN 0.418 nan 8.190 nan 0.000 0.462 38 K N 0.503 120.913 120.400 0.018 0.000 2.208 38 K HA 0.661 4.982 4.320 0.003 0.000 0.247 38 K C -0.713 175.920 176.600 0.054 0.000 0.953 38 K CA -0.848 55.460 56.287 0.035 0.000 0.837 38 K CB 2.198 34.716 32.500 0.030 0.000 1.131 38 K HN 0.651 nan 8.250 nan 0.000 0.431 39 V N 1.530 121.484 119.914 0.066 0.000 2.644 39 V HA 0.079 4.201 4.120 0.003 0.000 0.305 39 V C 1.573 177.712 176.094 0.074 0.000 1.053 39 V CA 1.907 64.260 62.300 0.088 0.000 1.186 39 V CB -0.166 31.702 31.823 0.074 0.000 0.895 39 V HN 1.100 nan 8.190 nan 0.000 0.490 40 G N 3.380 112.235 108.800 0.091 0.000 2.254 40 G HA2 -0.191 3.770 3.960 0.003 0.000 0.225 40 G HA3 -0.191 3.770 3.960 0.003 0.000 0.225 40 G C 0.085 175.025 174.900 0.067 0.000 1.003 40 G CA 0.070 45.206 45.100 0.061 0.000 0.622 40 G HN 0.653 nan 8.290 nan 0.000 0.507 41 D N 1.161 121.613 120.400 0.085 0.000 2.362 41 D HA 0.462 5.104 4.640 0.003 0.000 0.238 41 D C 0.234 176.610 176.300 0.127 0.000 1.212 41 D CA 1.038 55.085 54.000 0.078 0.000 0.902 41 D CB 0.764 41.598 40.800 0.056 0.000 1.180 41 D HN 0.155 nan 8.370 nan 0.000 0.445 42 T N 0.628 115.236 114.554 0.089 0.000 2.809 42 T HA 0.374 4.726 4.350 0.003 0.000 0.284 42 T C -0.189 174.559 174.700 0.080 0.000 0.992 42 T CA -0.677 61.482 62.100 0.098 0.000 0.957 42 T CB 1.397 70.286 68.868 0.034 0.000 0.942 42 T HN -0.011 nan 8.240 nan 0.000 0.439 43 V N 3.557 123.553 119.914 0.137 0.000 2.439 43 V HA 0.526 4.648 4.120 0.003 0.000 0.282 43 V C 0.368 176.417 176.094 -0.075 0.000 1.039 43 V CA -0.603 61.657 62.300 -0.066 0.000 0.913 43 V CB 1.537 33.243 31.823 -0.195 0.000 0.983 43 V HN 0.936 nan 8.190 nan 0.000 0.460 44 T N 4.639 119.103 114.554 -0.150 0.000 2.786 44 T HA 0.368 4.720 4.350 0.003 0.000 0.283 44 T C -0.604 174.063 174.700 -0.056 0.000 0.992 44 T CA -0.264 61.849 62.100 0.021 0.000 0.954 44 T CB 0.616 69.535 68.868 0.085 0.000 0.934 44 T HN 0.575 nan 8.240 nan 0.000 0.440 45 W N 3.598 124.958 121.300 0.099 0.000 2.381 45 W HA 0.599 5.261 4.660 0.004 0.000 0.329 45 W C -0.289 176.265 176.519 0.058 0.000 1.157 45 W CA -0.860 56.549 57.345 0.107 0.000 1.240 45 W CB 0.822 30.372 29.460 0.150 0.000 1.199 45 W HN 0.406 nan 8.180 nan 0.000 0.579 46 I N 3.270 123.983 120.570 0.238 0.000 2.534 46 I HA 0.060 4.232 4.170 0.003 0.000 0.288 46 I C -0.095 176.099 176.117 0.128 0.000 1.077 46 I CA -0.855 60.514 61.300 0.115 0.000 1.051 46 I CB 1.849 39.871 38.000 0.037 0.000 1.234 46 I HN 0.228 nan 8.210 nan 0.000 0.425 47 N N 5.444 124.209 118.700 0.107 0.000 2.458 47 N HA 0.231 4.973 4.740 0.003 0.000 0.270 47 N C 0.496 176.048 175.510 0.070 0.000 1.102 47 N CA -0.080 53.035 53.050 0.108 0.000 0.967 47 N CB 1.089 39.660 38.487 0.140 0.000 1.078 47 N HN 0.406 nan 8.380 nan 0.000 0.471 48 R N 1.427 121.961 120.500 0.057 0.000 2.334 48 R HA 0.130 4.472 4.340 0.003 0.000 0.212 48 R C 0.007 176.335 176.300 0.047 0.000 0.897 48 R CA 0.168 56.292 56.100 0.041 0.000 1.056 48 R CB -0.081 30.236 30.300 0.028 0.000 1.046 48 R HN 0.783 nan 8.270 nan 0.000 0.513 49 E N -1.369 118.875 120.200 0.073 0.000 2.316 49 E HA 0.606 4.958 4.350 0.003 0.000 0.258 49 E C 0.174 176.823 176.600 0.082 0.000 0.952 49 E CA -0.437 56.008 56.400 0.076 0.000 0.818 49 E CB 1.111 30.864 29.700 0.089 0.000 1.260 49 E HN -0.181 nan 8.360 nan 0.000 0.416 50 A N 0.871 123.726 122.820 0.059 0.000 1.930 50 A HA -0.075 4.246 4.320 0.003 0.000 0.217 50 A C 1.316 178.919 177.584 0.032 0.000 1.175 50 A CA 1.046 53.107 52.037 0.040 0.000 0.627 50 A CB -0.556 18.459 19.000 0.026 0.000 0.815 50 A HN 0.653 nan 8.150 nan 0.000 0.443 51 M N 1.228 120.851 119.600 0.040 0.000 2.327 51 M HA 0.180 4.662 4.480 0.003 0.000 0.353 51 M C -2.686 173.534 176.300 -0.134 0.000 1.539 51 M CA -2.111 53.168 55.300 -0.035 0.000 1.039 51 M CB 0.007 32.597 32.600 -0.017 0.000 1.967 51 M HN -0.092 nan 8.290 nan 0.000 0.459 52 P HA 0.157 nan 4.420 nan 0.000 0.271 52 P C -1.360 175.708 177.300 -0.388 0.000 1.216 52 P CA 0.310 63.312 63.100 -0.164 0.000 0.776 52 P CB 0.518 32.149 31.700 -0.114 0.000 0.881 53 H N 1.712 120.775 119.070 -0.012 0.000 2.930 53 H HA 0.382 4.940 4.556 0.003 0.000 0.371 53 H C -0.185 175.101 175.328 -0.070 0.000 1.169 53 H CA -0.462 55.566 56.048 -0.033 0.000 1.157 53 H CB 2.471 32.225 29.762 -0.014 0.000 1.789 53 H HN 0.501 nan 8.280 nan 0.000 0.547 54 N N 0.123 118.832 118.700 0.014 0.000 3.102 54 N HA 0.386 5.128 4.740 0.003 0.000 0.299 54 N C -1.020 174.396 175.510 -0.157 0.000 1.482 54 N CA -0.633 52.334 53.050 -0.137 0.000 0.785 54 N CB 1.691 40.040 38.487 -0.231 0.000 1.680 54 N HN 0.317 nan 8.380 nan 0.000 0.594 55 V N -2.942 116.744 119.914 -0.380 0.000 2.680 55 V HA 0.630 4.752 4.120 0.003 0.000 0.309 55 V C -0.815 175.021 176.094 -0.430 0.000 1.052 55 V CA -0.623 61.333 62.300 -0.574 0.000 0.908 55 V CB 1.195 32.305 31.823 -1.189 0.000 1.001 55 V HN 0.964 nan 8.190 nan 0.000 0.431 56 H N 3.810 122.500 119.070 -0.634 0.000 2.924 56 H HA 0.652 5.209 4.556 0.002 0.000 0.333 56 H C -2.031 173.043 175.328 -0.423 0.000 0.979 56 H CA -0.904 54.853 56.048 -0.484 0.000 1.326 56 H CB 1.518 30.872 29.762 -0.680 0.000 1.600 56 H HN 0.674 nan 8.280 nan 0.000 0.520 57 F N 5.541 125.641 119.950 0.250 0.000 2.411 57 F HA 0.221 4.749 4.527 0.002 0.000 0.352 57 F C 0.393 176.366 175.800 0.287 0.000 1.123 57 F CA -0.877 57.260 58.000 0.228 0.000 1.044 57 F CB 1.257 40.344 39.000 0.146 0.000 1.135 57 F HN 0.281 nan 8.300 nan 0.000 0.461 58 V N 0.996 121.122 119.914 0.352 0.000 3.237 58 V HA 0.631 4.753 4.120 0.003 0.000 0.305 58 V C 0.654 176.888 176.094 0.234 0.000 1.096 58 V CA -1.239 61.223 62.300 0.270 0.000 1.130 58 V CB 0.158 32.066 31.823 0.142 0.000 1.048 58 V HN 0.937 nan 8.190 nan 0.000 0.484 59 A N 2.185 125.110 122.820 0.176 0.000 2.531 59 A HA 0.505 4.827 4.320 0.003 0.000 0.236 59 A C 1.593 179.244 177.584 0.111 0.000 1.062 59 A CA 0.567 52.678 52.037 0.124 0.000 0.760 59 A CB -0.719 18.337 19.000 0.092 0.000 0.995 59 A HN 2.818 nan 8.150 nan 0.000 0.501 60 G N 0.646 109.501 108.800 0.092 0.000 2.217 60 G HA2 -0.255 3.707 3.960 0.003 0.000 0.246 60 G HA3 -0.255 3.707 3.960 0.003 0.000 0.246 60 G C 0.863 175.836 174.900 0.122 0.000 0.990 60 G CA 0.664 45.817 45.100 0.089 0.000 0.627 60 G HN 1.171 nan 8.290 nan 0.000 0.522 61 V N 0.649 120.660 119.914 0.161 0.000 2.283 61 V HA 0.199 4.321 4.120 0.003 0.000 0.239 61 V C 2.361 178.560 176.094 0.175 0.000 1.035 61 V CA 1.977 64.425 62.300 0.247 0.000 1.018 61 V CB -0.269 31.765 31.823 0.352 0.000 0.658 61 V HN 0.324 nan 8.190 nan 0.000 0.459 62 L N -0.113 121.111 121.223 0.000 0.000 2.700 62 L HA 0.571 4.912 4.340 0.003 0.000 0.234 62 L C 0.619 177.396 176.870 -0.155 0.000 1.156 62 L CA 0.452 55.150 54.840 -0.238 0.000 0.946 62 L CB 0.026 41.795 42.059 -0.483 0.000 1.216 62 L HN 0.530 nan 8.230 nan 0.000 0.493 63 G N -1.154 107.619 108.800 -0.046 0.000 2.361 63 G HA2 -0.064 3.897 3.960 0.003 0.000 0.305 63 G HA3 -0.064 3.897 3.960 0.003 0.000 0.305 63 G C 0.067 174.968 174.900 0.003 0.000 1.367 63 G CA -0.693 44.388 45.100 -0.033 0.000 0.951 63 G HN -0.149 nan 8.290 nan 0.000 0.615 64 E N -0.363 119.839 120.200 0.003 0.000 2.082 64 E HA -0.208 4.143 4.350 0.003 0.000 0.215 64 E C 1.895 178.509 176.600 0.022 0.000 1.048 64 E CA 2.074 58.482 56.400 0.014 0.000 0.869 64 E CB -0.401 29.302 29.700 0.005 0.000 0.773 64 E HN 1.068 nan 8.360 nan 0.000 0.466 65 A N 0.449 123.276 122.820 0.012 0.000 2.313 65 A HA 0.496 4.818 4.320 0.003 0.000 0.261 65 A C 0.013 177.620 177.584 0.038 0.000 1.090 65 A CA 0.358 52.407 52.037 0.020 0.000 0.807 65 A CB 0.632 19.634 19.000 0.003 0.000 1.055 65 A HN 0.236 nan 8.150 nan 0.000 0.492 66 A N 0.321 123.179 122.820 0.063 0.000 2.316 66 A HA 0.560 4.882 4.320 0.003 0.000 0.284 66 A C -0.189 177.437 177.584 0.070 0.000 1.115 66 A CA -0.393 51.714 52.037 0.116 0.000 0.812 66 A CB 0.252 19.356 19.000 0.174 0.000 1.064 66 A HN 1.020 nan 8.150 nan 0.000 0.489 67 L N 2.349 123.645 121.223 0.121 0.000 2.272 67 L HA 0.319 4.661 4.340 0.003 0.000 0.284 67 L C -0.373 176.506 176.870 0.014 0.000 1.045 67 L CA -0.301 54.577 54.840 0.063 0.000 0.842 67 L CB 0.465 42.556 42.059 0.053 0.000 1.224 67 L HN 0.704 nan 8.230 nan 0.000 0.430 68 K N 4.517 124.816 120.400 -0.168 0.000 2.244 68 K HA 0.284 4.605 4.320 0.003 0.000 0.263 68 K C 0.518 176.945 176.600 -0.288 0.000 1.103 68 K CA -0.389 55.655 56.287 -0.405 0.000 0.966 68 K CB 0.978 33.206 32.500 -0.452 0.000 1.429 68 K HN 0.691 nan 8.250 nan 0.000 0.434 69 G N 3.880 112.504 108.800 -0.293 0.000 2.559 69 G HA2 0.057 4.018 3.960 0.003 0.000 0.235 69 G HA3 0.057 4.018 3.960 0.003 0.000 0.235 69 G C -2.109 172.509 174.900 -0.470 0.000 1.266 69 G CA -0.781 44.033 45.100 -0.477 0.000 0.847 69 G HN 0.298 nan 8.290 nan 0.000 0.583 70 P HA 0.152 nan 4.420 nan 0.000 0.277 70 P C -0.134 176.989 177.300 -0.295 0.000 1.240 70 P CA -0.521 62.384 63.100 -0.325 0.000 0.798 70 P CB 0.957 32.518 31.700 -0.231 0.000 0.979 71 M N 2.316 121.806 119.600 -0.184 0.000 2.219 71 M HA 0.209 4.690 4.480 0.003 0.000 0.353 71 M C 0.552 176.801 176.300 -0.084 0.000 1.304 71 M CA 0.567 55.787 55.300 -0.134 0.000 1.115 71 M CB -0.563 31.969 32.600 -0.113 0.000 1.664 71 M HN 0.367 nan 8.290 nan 0.000 0.459 72 M N 2.902 122.476 119.600 -0.043 0.000 2.209 72 M HA 0.310 4.792 4.480 0.003 0.000 0.355 72 M C 0.242 176.552 176.300 0.017 0.000 1.171 72 M CA -0.318 54.984 55.300 0.004 0.000 1.069 72 M CB 1.468 34.097 32.600 0.048 0.000 1.622 72 M HN 0.495 nan 8.290 nan 0.000 0.459 73 K N 1.318 121.725 120.400 0.012 0.000 2.127 73 K HA 0.325 4.646 4.320 0.003 0.000 0.240 73 K C -0.178 176.441 176.600 0.032 0.000 1.024 73 K CA -0.783 55.513 56.287 0.016 0.000 0.918 73 K CB 0.704 33.209 32.500 0.008 0.000 1.108 73 K HN 0.455 nan 8.250 nan 0.000 0.485 74 K N 1.620 122.041 120.400 0.035 0.000 2.527 74 K HA -0.147 4.174 4.320 0.003 0.000 0.278 74 K C -0.514 176.100 176.600 0.024 0.000 0.981 74 K CA 0.605 56.916 56.287 0.039 0.000 1.009 74 K CB 0.290 32.811 32.500 0.035 0.000 0.895 74 K HN 0.487 nan 8.250 nan 0.000 0.493 75 E N 0.920 121.133 120.200 0.021 0.000 2.971 75 E HA -0.236 4.115 4.350 0.003 0.000 0.278 75 E C -1.020 175.566 176.600 -0.025 0.000 1.009 75 E CA 1.079 57.480 56.400 0.002 0.000 0.862 75 E CB -1.254 28.450 29.700 0.007 0.000 1.436 75 E HN 0.689 nan 8.360 nan 0.000 0.434 76 Q N -0.813 118.971 119.800 -0.027 0.000 2.306 76 Q HA 0.765 5.107 4.340 0.003 0.000 0.265 76 Q C -0.268 175.657 176.000 -0.125 0.000 1.022 76 Q CA -0.237 55.521 55.803 -0.076 0.000 0.853 76 Q CB 2.362 31.086 28.738 -0.022 0.000 1.327 76 Q HN 0.180 nan 8.270 nan 0.000 0.449 77 A N 1.610 124.224 122.820 -0.344 0.000 2.380 77 A HA 0.719 5.041 4.320 0.003 0.000 0.315 77 A C -2.012 175.439 177.584 -0.222 0.000 1.101 77 A CA -0.440 51.368 52.037 -0.381 0.000 0.771 77 A CB 1.331 19.900 19.000 -0.718 0.000 1.287 77 A HN 0.668 nan 8.150 nan 0.000 0.436 78 Y N 0.500 120.801 120.300 0.001 0.000 2.457 78 Y HA 0.630 5.182 4.550 0.003 0.000 0.343 78 Y C -0.262 175.868 175.900 0.383 0.000 0.994 78 Y CA -0.514 57.719 58.100 0.222 0.000 1.031 78 Y CB 2.283 40.834 38.460 0.152 0.000 1.246 78 Y HN 0.690 nan 8.280 nan 0.000 0.449 79 S N 4.945 120.540 115.700 -0.175 0.000 2.638 79 S HA 0.835 5.306 4.470 0.003 0.000 0.302 79 S C -1.575 172.866 174.600 -0.265 0.000 1.096 79 S CA -0.848 57.327 58.200 -0.041 0.000 0.953 79 S CB 1.761 64.996 63.200 0.058 0.000 1.107 79 S HN 0.585 nan 8.310 nan 0.000 0.503 80 L N 1.377 122.579 121.223 -0.035 0.000 2.543 80 L HA 0.402 4.743 4.340 0.003 0.000 0.265 80 L C -1.057 175.680 176.870 -0.222 0.000 0.945 80 L CA -0.457 54.257 54.840 -0.210 0.000 0.869 80 L CB 2.552 44.483 42.059 -0.212 0.000 1.294 80 L HN 0.567 nan 8.230 nan 0.000 0.405 81 T N 2.765 117.133 114.554 -0.309 0.000 2.743 81 T HA 0.517 4.868 4.350 0.003 0.000 0.292 81 T C -0.486 174.023 174.700 -0.318 0.000 0.972 81 T CA -0.200 61.799 62.100 -0.168 0.000 0.967 81 T CB 0.197 69.002 68.868 -0.106 0.000 0.926 81 T HN 0.072 nan 8.240 nan 0.000 0.459 82 F N 2.564 122.475 119.950 -0.067 0.000 2.424 82 F HA 0.302 4.831 4.527 0.003 0.000 0.356 82 F C 1.885 177.655 175.800 -0.050 0.000 1.110 82 F CA -0.879 57.069 58.000 -0.087 0.000 1.161 82 F CB 0.981 39.968 39.000 -0.023 0.000 1.115 82 F HN 0.577 nan 8.300 nan 0.000 0.507 83 T N -1.628 112.948 114.554 0.037 0.000 3.054 83 T HA 0.304 4.656 4.350 0.003 0.000 0.255 83 T C 0.137 174.877 174.700 0.068 0.000 1.035 83 T CA -0.126 61.994 62.100 0.033 0.000 0.941 83 T CB -0.210 68.641 68.868 -0.027 0.000 1.026 83 T HN 0.550 nan 8.240 nan 0.000 0.533 84 E N 0.769 121.042 120.200 0.122 0.000 2.308 84 E HA 0.632 4.983 4.350 0.003 0.000 0.275 84 E C -0.843 175.917 176.600 0.267 0.000 0.890 84 E CA -1.131 55.363 56.400 0.158 0.000 0.754 84 E CB 2.249 32.029 29.700 0.134 0.000 1.207 84 E HN 0.322 nan 8.360 nan 0.000 0.426 85 A N 1.921 124.851 122.820 0.184 0.000 2.507 85 A HA 0.602 4.924 4.320 0.003 0.000 0.235 85 A C 0.637 178.308 177.584 0.146 0.000 1.070 85 A CA 1.073 53.201 52.037 0.151 0.000 0.768 85 A CB 0.111 19.159 19.000 0.080 0.000 1.011 85 A HN 0.797 nan 8.150 nan 0.000 0.502 86 G N -0.809 107.985 108.800 -0.009 0.000 2.369 86 G HA2 0.428 4.390 3.960 0.003 0.000 0.307 86 G HA3 0.428 4.390 3.960 0.003 0.000 0.307 86 G C -0.744 173.795 174.900 -0.602 0.000 1.327 86 G CA -0.225 44.713 45.100 -0.270 0.000 0.963 86 G HN 1.106 nan 8.290 nan 0.000 0.590 87 T N 1.093 115.225 114.554 -0.702 0.000 2.791 87 T HA 0.605 4.957 4.350 0.003 0.000 0.288 87 T C -1.319 173.001 174.700 -0.634 0.000 0.999 87 T CA -0.036 61.734 62.100 -0.549 0.000 0.952 87 T CB 0.674 69.394 68.868 -0.247 0.000 0.938 87 T HN 0.431 nan 8.240 nan 0.000 0.444 88 Y N 1.969 122.370 120.300 0.169 0.000 2.356 88 Y HA 0.426 4.977 4.550 0.002 0.000 0.334 88 Y C 0.325 176.475 175.900 0.416 0.000 0.958 88 Y CA -1.605 56.695 58.100 0.333 0.000 1.196 88 Y CB 0.400 39.135 38.460 0.457 0.000 1.137 88 Y HN 0.560 nan 8.280 nan 0.000 0.485 89 D N 2.545 123.177 120.400 0.386 0.000 2.329 89 D HA 0.427 5.069 4.640 0.003 0.000 0.246 89 D C -0.676 175.759 176.300 0.225 0.000 1.111 89 D CA 0.085 54.209 54.000 0.208 0.000 0.941 89 D CB 0.868 41.712 40.800 0.073 0.000 1.169 89 D HN 0.510 nan 8.370 nan 0.000 0.441 90 Y N -2.583 117.619 120.300 -0.163 0.000 2.725 90 Y HA 0.605 5.156 4.550 0.002 0.000 0.333 90 Y C -0.956 174.827 175.900 -0.195 0.000 1.242 90 Y CA -1.190 56.645 58.100 -0.441 0.000 1.059 90 Y CB 1.198 38.942 38.460 -1.192 0.000 1.306 90 Y HN 0.576 nan 8.280 nan 0.000 0.454 91 H N -0.684 118.329 119.070 -0.095 0.000 2.933 91 H HA 0.539 5.097 4.556 0.002 0.000 0.310 91 H C -1.635 173.759 175.328 0.110 0.000 1.351 91 H CA -1.279 54.762 56.048 -0.012 0.000 1.137 91 H CB 1.512 31.211 29.762 -0.105 0.000 1.853 91 H HN 1.071 nan 8.280 nan 0.000 0.539 92 C N 2.170 121.519 119.300 0.082 0.000 2.307 92 C HA 0.269 4.730 4.460 0.003 0.000 0.340 92 C C 1.906 176.857 174.990 -0.066 0.000 1.275 92 C CA 0.420 59.435 59.018 -0.005 0.000 1.811 92 C CB -0.302 27.472 27.740 0.057 0.000 2.372 92 C HN 0.880 nan 8.230 nan 0.000 0.531 93 T N 5.902 120.378 114.554 -0.130 0.000 2.597 93 T HA -0.118 4.233 4.350 0.003 0.000 0.267 93 T C -0.688 174.005 174.700 -0.011 0.000 1.053 93 T CA 2.396 64.519 62.100 0.040 0.000 1.165 93 T CB -0.873 68.002 68.868 0.012 0.000 0.863 93 T HN 0.796 nan 8.240 nan 0.000 0.427 94 P HA 0.019 nan 4.420 nan 0.000 0.240 94 P C -0.392 176.754 177.300 -0.257 0.000 1.190 94 P CA 0.965 63.883 63.100 -0.304 0.000 0.781 94 P CB -0.127 31.270 31.700 -0.505 0.000 0.931 95 H N -0.316 118.711 119.070 -0.071 0.000 2.348 95 H HA 0.299 4.857 4.556 0.003 0.000 0.232 95 H C -1.973 173.114 175.328 -0.401 0.000 1.419 95 H CA -2.105 53.743 56.048 -0.333 0.000 1.416 95 H CB 0.785 30.171 29.762 -0.626 0.000 1.510 95 H HN -0.007 nan 8.280 nan 0.000 0.507 96 P HA -0.237 nan 4.420 nan 0.000 0.219 96 P C 1.020 178.344 177.300 0.041 0.000 1.144 96 P CA 1.155 64.290 63.100 0.058 0.000 0.806 96 P CB -0.131 31.598 31.700 0.047 0.000 0.771 97 F N -3.384 116.624 119.950 0.096 0.000 2.661 97 F HA 0.176 4.704 4.527 0.002 0.000 0.298 97 F C 0.933 176.778 175.800 0.074 0.000 1.137 97 F CA -0.132 57.903 58.000 0.058 0.000 1.454 97 F CB -1.413 37.610 39.000 0.038 0.000 1.103 97 F HN -0.216 nan 8.300 nan 0.000 0.577 98 M N 2.092 121.487 119.600 -0.341 0.000 2.084 98 M HA 0.378 4.860 4.480 0.003 0.000 0.351 98 M C -0.351 176.017 176.300 0.114 0.000 1.240 98 M CA 0.381 55.588 55.300 -0.155 0.000 1.083 98 M CB 1.045 33.446 32.600 -0.333 0.000 1.593 98 M HN 0.079 nan 8.290 nan 0.000 0.463 99 R N 1.212 121.793 120.500 0.134 0.000 2.867 99 R HA 0.908 5.250 4.340 0.003 0.000 0.268 99 R C -0.556 175.637 176.300 -0.179 0.000 1.014 99 R CA -0.914 55.183 56.100 -0.006 0.000 0.946 99 R CB 2.549 32.820 30.300 -0.049 0.000 1.208 99 R HN 0.832 nan 8.270 nan 0.000 0.477 100 G N 0.559 108.901 108.800 -0.764 0.000 2.576 100 G HA2 0.487 4.449 3.960 0.003 0.000 0.290 100 G HA3 0.487 4.449 3.960 0.003 0.000 0.290 100 G C -1.928 172.383 174.900 -0.981 0.000 1.442 100 G CA -0.889 43.633 45.100 -0.963 0.000 0.792 100 G HN 0.509 nan 8.290 nan 0.000 0.491 101 K N -1.221 118.981 120.400 -0.329 0.000 2.527 101 K HA 0.781 5.103 4.320 0.003 0.000 0.260 101 K C -1.586 175.120 176.600 0.177 0.000 0.937 101 K CA -0.973 55.326 56.287 0.020 0.000 0.826 101 K CB 2.636 35.107 32.500 -0.048 0.000 1.359 101 K HN 0.398 nan 8.250 nan 0.000 0.434 102 V N 1.950 122.012 119.914 0.246 0.000 2.448 102 V HA 0.345 4.467 4.120 0.003 0.000 0.295 102 V C -0.773 175.243 176.094 -0.130 0.000 1.025 102 V CA -0.904 61.413 62.300 0.028 0.000 0.859 102 V CB 1.739 33.511 31.823 -0.084 0.000 0.988 102 V HN 0.617 nan 8.190 nan 0.000 0.431 103 V N 5.825 125.565 119.914 -0.290 0.000 2.311 103 V HA 0.341 4.462 4.120 0.003 0.000 0.275 103 V C -0.059 175.927 176.094 -0.179 0.000 1.022 103 V CA -0.493 61.623 62.300 -0.307 0.000 0.830 103 V CB 1.502 32.961 31.823 -0.608 0.000 1.012 103 V HN 0.623 nan 8.190 nan 0.000 0.452 104 V N 5.784 125.643 119.914 -0.091 0.000 2.383 104 V HA 0.450 4.571 4.120 0.003 0.000 0.275 104 V C 0.239 176.355 176.094 0.036 0.000 1.036 104 V CA -0.422 61.879 62.300 0.003 0.000 0.889 104 V CB 1.053 32.974 31.823 0.163 0.000 0.985 104 V HN 0.921 nan 8.190 nan 0.000 0.459 105 E N 0.000 120.225 120.200 0.042 0.000 2.725 105 E HA 0.000 4.352 4.350 0.003 0.000 0.291 105 E CA 0.000 56.428 56.400 0.048 0.000 0.976 105 E CB 0.000 29.734 29.700 0.057 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440