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 1gd7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTPLEAFQIL DLRVGRVLRA EPHEKARKPS YKLWVDLGPL GVKQSSAQIT DATA SEQUENCE ELYRPEDLVG RLVVCAVNLG AKRVAGFLSE VLVLGVPDEA GRVVLLAPDR DATA SEQUENCE EVPLGGKVF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 T N 1.820 116.389 114.554 0.026 0.000 2.767 2 T HA 0.316 4.666 4.350 0.000 0.000 0.284 2 T C -2.159 172.566 174.700 0.042 0.000 0.973 2 T CA -1.292 60.825 62.100 0.028 0.000 0.996 2 T CB 1.906 70.790 68.868 0.027 0.000 0.927 2 T HN -0.020 nan 8.240 nan 0.000 0.456 3 P HA -0.117 nan 4.420 nan 0.000 0.218 3 P C 1.518 178.867 177.300 0.081 0.000 1.146 3 P CA 0.460 63.591 63.100 0.051 0.000 0.820 3 P CB 0.195 31.910 31.700 0.025 0.000 0.778 4 L N 0.048 121.309 121.223 0.063 0.000 2.109 4 L HA -0.116 4.224 4.340 0.000 0.000 0.207 4 L C 2.062 179.018 176.870 0.142 0.000 1.086 4 L CA 2.047 56.940 54.840 0.088 0.000 0.760 4 L CB -1.024 41.063 42.059 0.046 0.000 0.910 4 L HN 0.051 nan 8.230 nan 0.000 0.437 5 E N 0.193 120.449 120.200 0.094 0.000 2.072 5 E HA -0.192 4.158 4.350 0.000 0.000 0.191 5 E C 1.981 178.632 176.600 0.084 0.000 0.985 5 E CA 1.230 57.676 56.400 0.078 0.000 0.801 5 E CB 0.156 29.885 29.700 0.048 0.000 0.750 5 E HN 0.537 nan 8.360 nan 0.000 0.452 6 A N 0.635 123.510 122.820 0.092 0.000 1.933 6 A HA -0.166 4.154 4.320 0.000 0.000 0.218 6 A C 1.972 179.622 177.584 0.110 0.000 1.175 6 A CA 1.183 53.270 52.037 0.082 0.000 0.628 6 A CB -0.850 18.197 19.000 0.079 0.000 0.814 6 A HN 0.459 nan 8.150 nan 0.000 0.444 7 F N 0.737 120.695 119.950 0.014 0.000 2.146 7 F HA -0.157 4.370 4.527 0.000 0.000 0.298 7 F C 2.467 178.281 175.800 0.024 0.000 1.096 7 F CA 2.057 60.069 58.000 0.020 0.000 1.275 7 F CB -0.325 38.689 39.000 0.022 0.000 1.008 7 F HN 0.326 nan 8.300 nan 0.000 0.480 8 Q N 0.054 119.904 119.800 0.082 0.000 2.079 8 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 8 Q C 2.402 178.363 176.000 -0.065 0.000 0.974 8 Q CA 1.965 57.764 55.803 -0.006 0.000 0.840 8 Q CB -0.185 28.591 28.738 0.065 0.000 0.898 8 Q HN 0.472 nan 8.270 nan 0.000 0.430 9 I N 0.539 121.090 120.570 -0.032 0.000 2.233 9 I HA -0.146 4.024 4.170 0.000 0.000 0.243 9 I C 1.179 177.257 176.117 -0.065 0.000 1.093 9 I CA 0.331 61.609 61.300 -0.036 0.000 1.380 9 I CB 0.016 38.010 38.000 -0.011 0.000 1.067 9 I HN 0.191 nan 8.210 nan 0.000 0.413 10 L N 1.993 123.169 121.223 -0.078 0.000 2.490 10 L HA -0.058 4.282 4.340 0.000 0.000 0.274 10 L C -0.460 176.327 176.870 -0.139 0.000 1.201 10 L CA 0.451 55.237 54.840 -0.089 0.000 0.869 10 L CB 0.263 42.278 42.059 -0.073 0.000 1.123 10 L HN 0.144 nan 8.230 nan 0.000 0.484 11 D N 4.923 125.263 120.400 -0.098 0.000 2.440 11 D HA 0.382 5.022 4.640 0.000 0.000 0.239 11 D C -0.870 175.385 176.300 -0.074 0.000 1.084 11 D CA -0.258 53.683 54.000 -0.099 0.000 0.843 11 D CB 0.953 41.710 40.800 -0.072 0.000 1.097 11 D HN 0.261 nan 8.370 nan 0.000 0.531 12 L N 4.340 125.515 121.223 -0.080 0.000 2.307 12 L HA 0.622 4.962 4.340 0.000 0.000 0.284 12 L C 0.428 177.287 176.870 -0.018 0.000 1.023 12 L CA -0.874 53.942 54.840 -0.040 0.000 0.810 12 L CB 1.229 43.270 42.059 -0.031 0.000 1.231 12 L HN 0.166 nan 8.230 nan 0.000 0.423 13 R N 2.167 122.663 120.500 -0.008 0.000 2.837 13 R HA 0.614 4.954 4.340 0.000 0.000 0.271 13 R C -1.103 175.204 176.300 0.011 0.000 0.993 13 R CA -0.958 55.143 56.100 0.002 0.000 0.931 13 R CB 2.310 32.606 30.300 -0.007 0.000 1.206 13 R HN 0.235 nan 8.270 nan 0.000 0.474 14 V N 0.970 120.894 119.914 0.018 0.000 2.465 14 V HA 0.663 4.783 4.120 0.000 0.000 0.279 14 V C 0.645 176.748 176.094 0.014 0.000 1.045 14 V CA -0.169 62.143 62.300 0.019 0.000 0.938 14 V CB 1.451 33.291 31.823 0.028 0.000 0.986 14 V HN 0.929 nan 8.190 nan 0.000 0.467 15 G N 4.176 112.983 108.800 0.012 0.000 2.733 15 G HA2 0.779 4.739 3.960 0.000 0.000 0.288 15 G HA3 0.779 4.739 3.960 0.000 0.000 0.288 15 G C -1.167 173.742 174.900 0.015 0.000 1.373 15 G CA -1.061 44.047 45.100 0.014 0.000 0.895 15 G HN 0.812 nan 8.290 nan 0.000 0.479 16 R N -0.547 119.965 120.500 0.021 0.000 2.532 16 R HA 0.606 4.946 4.340 0.000 0.000 0.297 16 R C -1.206 175.113 176.300 0.032 0.000 0.984 16 R CA -0.587 55.525 56.100 0.020 0.000 0.884 16 R CB 1.732 32.042 30.300 0.018 0.000 1.182 16 R HN 0.360 nan 8.270 nan 0.000 0.442 17 V N 6.082 126.012 119.914 0.027 0.000 2.529 17 V HA 0.054 4.174 4.120 0.000 0.000 0.292 17 V C 1.014 177.135 176.094 0.046 0.000 1.028 17 V CA 0.064 62.392 62.300 0.046 0.000 1.074 17 V CB 0.710 32.547 31.823 0.023 0.000 0.958 17 V HN 0.831 nan 8.190 nan 0.000 0.481 18 L N 3.904 125.173 121.223 0.077 0.000 2.537 18 L HA 0.366 4.706 4.340 0.000 0.000 0.224 18 L C 1.053 177.935 176.870 0.019 0.000 1.065 18 L CA 0.374 55.240 54.840 0.043 0.000 0.860 18 L CB 0.282 42.370 42.059 0.048 0.000 1.086 18 L HN 0.596 nan 8.230 nan 0.000 0.482 19 R N 0.445 120.999 120.500 0.090 0.000 2.548 19 R HA 0.669 5.009 4.340 0.000 0.000 0.280 19 R C -1.891 174.522 176.300 0.190 0.000 1.061 19 R CA -0.311 55.814 56.100 0.042 0.000 0.915 19 R CB 2.135 32.326 30.300 -0.182 0.000 1.210 19 R HN -0.061 nan 8.270 nan 0.000 0.442 20 A N 3.588 126.439 122.820 0.053 0.000 2.381 20 A HA 0.594 4.914 4.320 0.000 0.000 0.299 20 A C -1.370 176.176 177.584 -0.063 0.000 1.049 20 A CA -0.581 51.456 52.037 0.000 0.000 0.715 20 A CB 1.756 20.648 19.000 -0.180 0.000 1.222 20 A HN 0.783 nan 8.150 nan 0.000 0.428 21 E N 1.929 122.140 120.200 0.018 0.000 2.356 21 E HA 0.508 4.858 4.350 0.000 0.000 0.275 21 E C -2.898 173.767 176.600 0.108 0.000 0.904 21 E CA -2.041 54.372 56.400 0.022 0.000 0.757 21 E CB 2.862 32.602 29.700 0.066 0.000 1.232 21 E HN 0.385 nan 8.360 nan 0.000 0.442 22 P HA -0.051 nan 4.420 nan 0.000 0.264 22 P C -0.766 176.647 177.300 0.189 0.000 1.193 22 P CA 0.228 63.484 63.100 0.259 0.000 0.763 22 P CB 0.295 32.102 31.700 0.179 0.000 0.810 23 H N 3.865 122.968 119.070 0.055 0.000 2.640 23 H HA 0.015 4.571 4.556 0.000 0.000 0.220 23 H C 1.391 176.711 175.328 -0.013 0.000 1.852 23 H CA -0.180 55.847 56.048 -0.035 0.000 1.275 23 H CB -0.686 29.037 29.762 -0.064 0.000 1.675 23 H HN 0.489 nan 8.280 nan 0.000 0.523 24 E N 1.638 121.918 120.200 0.133 0.000 2.108 24 E HA -0.327 4.023 4.350 0.000 0.000 0.203 24 E C 1.200 177.786 176.600 -0.024 0.000 1.022 24 E CA 1.580 58.007 56.400 0.044 0.000 0.823 24 E CB 0.253 29.988 29.700 0.058 0.000 0.744 24 E HN 0.294 nan 8.360 nan 0.000 0.456 25 K N 0.734 121.132 120.400 -0.002 0.000 2.152 25 K HA -0.001 4.319 4.320 0.000 0.000 0.206 25 K C 0.522 176.999 176.600 -0.206 0.000 1.048 25 K CA 0.945 57.199 56.287 -0.055 0.000 0.933 25 K CB -0.452 32.083 32.500 0.059 0.000 0.721 25 K HN 0.296 nan 8.250 nan 0.000 0.447 26 A N 0.647 123.153 122.820 -0.524 0.000 2.462 26 A HA 0.090 4.410 4.320 0.000 0.000 0.243 26 A C 0.870 178.314 177.584 -0.233 0.000 1.076 26 A CA -0.185 51.557 52.037 -0.492 0.000 0.773 26 A CB 0.450 18.959 19.000 -0.817 0.000 1.010 26 A HN 0.145 nan 8.150 nan 0.000 0.493 27 R N 0.639 121.051 120.500 -0.147 0.000 2.115 27 R HA -0.045 4.295 4.340 0.000 0.000 0.226 27 R C -0.262 175.989 176.300 -0.082 0.000 1.100 27 R CA 1.099 57.145 56.100 -0.090 0.000 0.980 27 R CB -0.283 29.981 30.300 -0.060 0.000 0.875 27 R HN 0.726 nan 8.270 nan 0.000 0.445 28 K N 1.147 121.494 120.400 -0.089 0.000 2.262 28 K HA 0.272 4.592 4.320 0.000 0.000 0.282 28 K C -2.515 174.033 176.600 -0.086 0.000 1.066 28 K CA -2.172 54.073 56.287 -0.070 0.000 0.901 28 K CB 0.263 32.733 32.500 -0.049 0.000 1.089 28 K HN -0.169 nan 8.250 nan 0.000 0.476 29 P HA -0.121 nan 4.420 nan 0.000 0.255 29 P C -0.764 176.452 177.300 -0.139 0.000 1.161 29 P CA 0.582 63.618 63.100 -0.107 0.000 0.768 29 P CB 0.297 31.938 31.700 -0.099 0.000 0.746 30 S N 2.318 117.931 115.700 -0.145 0.000 2.672 30 S HA 0.598 5.068 4.470 0.000 0.000 0.271 30 S C -1.548 172.992 174.600 -0.101 0.000 1.171 30 S CA -0.913 57.202 58.200 -0.141 0.000 0.817 30 S CB 1.153 64.377 63.200 0.040 0.000 1.150 30 S HN 0.265 nan 8.310 nan 0.000 0.478 31 Y N 0.007 120.348 120.300 0.067 0.000 2.485 31 Y HA 0.592 5.142 4.550 -0.000 0.000 0.345 31 Y C -0.268 175.555 175.900 -0.130 0.000 0.998 31 Y CA -1.192 56.911 58.100 0.005 0.000 1.059 31 Y CB 2.042 40.513 38.460 0.018 0.000 1.234 31 Y HN 0.497 nan 8.280 nan 0.000 0.461 32 K N 3.622 123.950 120.400 -0.121 0.000 2.248 32 K HA 0.487 4.807 4.320 0.000 0.000 0.281 32 K C -1.272 175.208 176.600 -0.199 0.000 1.054 32 K CA -0.040 55.851 56.287 -0.659 0.000 0.903 32 K CB 0.696 32.428 32.500 -1.281 0.000 1.077 32 K HN 0.413 nan 8.250 nan 0.000 0.474 33 L N 2.059 123.204 121.223 -0.130 0.000 2.333 33 L HA 0.556 4.896 4.340 0.000 0.000 0.269 33 L C -0.694 176.197 176.870 0.036 0.000 1.010 33 L CA -0.960 53.938 54.840 0.096 0.000 0.818 33 L CB 1.574 43.682 42.059 0.082 0.000 1.306 33 L HN 0.459 nan 8.230 nan 0.000 0.430 34 W N 2.334 123.678 121.300 0.073 0.000 2.475 34 W HA 0.545 5.205 4.660 -0.000 0.000 0.320 34 W C -1.263 175.274 176.519 0.029 0.000 1.022 34 W CA -0.550 56.837 57.345 0.069 0.000 1.240 34 W CB 2.281 31.774 29.460 0.056 0.000 1.328 34 W HN 0.102 nan 8.180 nan 0.000 0.439 35 V N 3.059 123.071 119.914 0.164 0.000 2.417 35 V HA 0.062 4.182 4.120 0.000 0.000 0.291 35 V C -0.065 176.077 176.094 0.079 0.000 1.024 35 V CA -0.467 61.891 62.300 0.097 0.000 0.861 35 V CB 1.784 33.634 31.823 0.045 0.000 0.985 35 V HN 0.327 nan 8.190 nan 0.000 0.436 36 D N 4.566 125.007 120.400 0.068 0.000 2.336 36 D HA 0.261 4.901 4.640 0.000 0.000 0.249 36 D C 0.128 176.446 176.300 0.030 0.000 1.213 36 D CA 0.063 54.093 54.000 0.049 0.000 0.870 36 D CB 1.104 41.928 40.800 0.041 0.000 1.076 36 D HN 0.453 nan 8.370 nan 0.000 0.483 37 L N 3.948 125.185 121.223 0.023 0.000 2.984 37 L HA 0.329 4.669 4.340 0.000 0.000 0.246 37 L C 1.713 178.587 176.870 0.008 0.000 1.268 37 L CA -0.186 54.661 54.840 0.012 0.000 1.054 37 L CB 0.035 42.097 42.059 0.005 0.000 1.393 37 L HN 0.722 nan 8.230 nan 0.000 0.532 38 G N 1.189 109.996 108.800 0.011 0.000 2.646 38 G HA2 -0.358 3.602 3.960 0.000 0.000 0.324 38 G HA3 -0.358 3.602 3.960 0.000 0.000 0.324 38 G C -1.207 173.695 174.900 0.003 0.000 1.195 38 G CA 0.469 45.573 45.100 0.007 0.000 0.976 38 G HN 0.354 nan 8.290 nan 0.000 0.546 39 P HA 0.059 nan 4.420 nan 0.000 0.218 39 P C 2.000 179.296 177.300 -0.005 0.000 1.148 39 P CA 1.404 64.501 63.100 -0.005 0.000 0.822 39 P CB -0.186 31.508 31.700 -0.010 0.000 0.784 40 L N -2.784 118.436 121.223 -0.005 0.000 2.554 40 L HA 0.170 4.510 4.340 0.000 0.000 0.226 40 L C 1.497 178.366 176.870 -0.001 0.000 1.137 40 L CA 0.395 55.230 54.840 -0.007 0.000 0.863 40 L CB -1.336 40.717 42.059 -0.010 0.000 0.985 40 L HN 0.116 nan 8.230 nan 0.000 0.451 41 G N 0.251 109.054 108.800 0.006 0.000 2.562 41 G HA2 -0.261 3.699 3.960 0.000 0.000 0.250 41 G HA3 -0.261 3.699 3.960 0.000 0.000 0.250 41 G C -0.306 174.609 174.900 0.026 0.000 1.269 41 G CA -0.396 44.713 45.100 0.015 0.000 0.919 41 G HN -0.065 nan 8.290 nan 0.000 0.574 42 V N 2.073 122.012 119.914 0.041 0.000 2.465 42 V HA 0.643 4.763 4.120 0.000 0.000 0.279 42 V C 0.174 176.291 176.094 0.039 0.000 1.045 42 V CA -0.205 62.136 62.300 0.069 0.000 0.938 42 V CB 1.511 33.410 31.823 0.127 0.000 0.986 42 V HN 0.680 nan 8.190 nan 0.000 0.467 43 K N 3.774 124.186 120.400 0.020 0.000 2.427 43 K HA 0.498 4.818 4.320 0.000 0.000 0.252 43 K C -0.722 175.818 176.600 -0.100 0.000 0.931 43 K CA -0.609 55.650 56.287 -0.046 0.000 0.793 43 K CB 2.563 35.036 32.500 -0.044 0.000 1.211 43 K HN 0.684 nan 8.250 nan 0.000 0.426 44 Q N 0.439 120.100 119.800 -0.232 0.000 2.260 44 Q HA 0.490 4.830 4.340 0.000 0.000 0.238 44 Q C -0.468 175.393 176.000 -0.231 0.000 0.948 44 Q CA -0.391 55.181 55.803 -0.384 0.000 0.895 44 Q CB 1.598 29.873 28.738 -0.771 0.000 1.218 44 Q HN 0.491 nan 8.270 nan 0.000 0.470 45 S N 0.072 115.712 115.700 -0.100 0.000 2.542 45 S HA 0.289 4.759 4.470 0.000 0.000 0.276 45 S C -1.684 172.988 174.600 0.119 0.000 1.148 45 S CA -0.638 57.562 58.200 -0.001 0.000 0.886 45 S CB 1.711 64.906 63.200 -0.009 0.000 1.109 45 S HN 0.457 nan 8.310 nan 0.000 0.458 46 S N 3.048 118.824 115.700 0.126 0.000 2.461 46 S HA 0.743 5.213 4.470 0.000 0.000 0.322 46 S C -0.306 174.353 174.600 0.099 0.000 1.063 46 S CA -0.225 58.054 58.200 0.132 0.000 1.120 46 S CB 0.170 63.509 63.200 0.232 0.000 0.968 46 S HN 1.060 nan 8.310 nan 0.000 0.467 47 A N 4.777 127.651 122.820 0.089 0.000 2.330 47 A HA 0.556 4.876 4.320 0.000 0.000 0.327 47 A C 0.142 177.738 177.584 0.020 0.000 1.155 47 A CA -0.776 51.298 52.037 0.062 0.000 0.803 47 A CB 0.870 19.910 19.000 0.066 0.000 1.208 47 A HN 0.807 nan 8.150 nan 0.000 0.477 48 Q N 2.707 122.507 119.800 -0.001 0.000 3.170 48 Q HA 0.168 4.508 4.340 0.000 0.000 0.346 48 Q C -0.022 175.954 176.000 -0.041 0.000 1.333 48 Q CA 0.209 55.982 55.803 -0.050 0.000 0.958 48 Q CB -0.797 27.926 28.738 -0.025 0.000 1.600 48 Q HN 0.773 nan 8.270 nan 0.000 0.482 49 I N -2.311 118.230 120.570 -0.048 0.000 3.637 49 I HA 0.179 4.349 4.170 0.000 0.000 0.342 49 I C 1.121 177.285 176.117 0.079 0.000 1.545 49 I CA -0.380 60.979 61.300 0.099 0.000 1.126 49 I CB 0.060 38.156 38.000 0.159 0.000 1.375 49 I HN -0.059 nan 8.210 nan 0.000 0.467 50 T N -1.478 112.942 114.554 -0.224 0.000 2.985 50 T HA -0.009 4.341 4.350 0.000 0.000 0.266 50 T C 0.716 175.408 174.700 -0.014 0.000 1.076 50 T CA 0.390 62.305 62.100 -0.308 0.000 1.135 50 T CB -0.352 68.258 68.868 -0.430 0.000 0.890 50 T HN 0.713 nan 8.240 nan 0.000 0.480 51 E N 1.894 122.092 120.200 -0.004 0.000 2.194 51 E HA 0.529 4.879 4.350 0.000 0.000 0.284 51 E C 0.194 176.776 176.600 -0.030 0.000 1.035 51 E CA -0.597 55.798 56.400 -0.008 0.000 0.836 51 E CB 1.173 30.862 29.700 -0.018 0.000 1.070 51 E HN 0.302 nan 8.360 nan 0.000 0.401 52 L N 0.721 121.877 121.223 -0.112 0.000 2.462 52 L HA -0.249 4.091 4.340 0.000 0.000 0.463 52 L C -0.752 175.800 176.870 -0.530 0.000 0.716 52 L CA 1.052 55.676 54.840 -0.360 0.000 2.997 52 L CB -1.297 40.439 42.059 -0.537 0.000 0.811 52 L HN 0.655 nan 8.230 nan 0.000 0.710 53 Y N -0.376 119.993 120.300 0.116 0.000 2.425 53 Y HA 0.680 5.230 4.550 -0.000 0.000 0.344 53 Y C 0.348 176.392 175.900 0.240 0.000 0.969 53 Y CA -0.686 57.510 58.100 0.160 0.000 1.052 53 Y CB 1.574 40.147 38.460 0.189 0.000 1.215 53 Y HN -0.100 nan 8.280 nan 0.000 0.451 54 R N 3.091 123.755 120.500 0.272 0.000 2.474 54 R HA 0.401 4.741 4.340 0.000 0.000 0.295 54 R C -2.017 174.258 176.300 -0.042 0.000 0.980 54 R CA -2.126 54.061 56.100 0.144 0.000 0.934 54 R CB 1.012 31.360 30.300 0.079 0.000 1.101 54 R HN 0.286 nan 8.270 nan 0.000 0.469 55 P HA -0.199 nan 4.420 nan 0.000 0.217 55 P C 0.114 177.308 177.300 -0.177 0.000 1.151 55 P CA 1.312 64.150 63.100 -0.436 0.000 0.849 55 P CB 0.350 31.801 31.700 -0.415 0.000 0.787 56 E N -0.796 119.349 120.200 -0.092 0.000 2.153 56 E HA -0.158 4.192 4.350 0.000 0.000 0.194 56 E C 1.620 178.212 176.600 -0.014 0.000 0.988 56 E CA 1.110 57.483 56.400 -0.044 0.000 0.811 56 E CB -0.881 28.806 29.700 -0.021 0.000 0.746 56 E HN 0.359 nan 8.360 nan 0.000 0.466 57 D N -0.078 120.332 120.400 0.017 0.000 2.149 57 D HA -0.070 4.570 4.640 0.000 0.000 0.201 57 D C 1.951 178.281 176.300 0.049 0.000 0.972 57 D CA 0.627 54.667 54.000 0.067 0.000 0.835 57 D CB -0.060 40.836 40.800 0.160 0.000 0.966 57 D HN 0.212 nan 8.370 nan 0.000 0.476 58 L N 0.793 122.018 121.223 0.004 0.000 2.072 58 L HA -0.041 4.299 4.340 0.000 0.000 0.205 58 L C 0.829 177.683 176.870 -0.028 0.000 1.079 58 L CA 0.290 55.108 54.840 -0.037 0.000 0.752 58 L CB -0.310 41.701 42.059 -0.081 0.000 0.906 58 L HN -0.173 nan 8.230 nan 0.000 0.436 59 V N 1.531 121.426 119.914 -0.032 0.000 2.539 59 V HA 0.061 4.181 4.120 0.000 0.000 0.300 59 V C 1.326 177.415 176.094 -0.008 0.000 1.019 59 V CA 1.337 63.625 62.300 -0.020 0.000 1.160 59 V CB -0.114 31.690 31.823 -0.032 0.000 0.901 59 V HN 0.697 nan 8.190 nan 0.000 0.481 60 G N 4.246 113.045 108.800 -0.002 0.000 2.176 60 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 60 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 60 G C 0.233 175.136 174.900 0.006 0.000 0.979 60 G CA 0.307 45.409 45.100 0.003 0.000 0.641 60 G HN 0.988 nan 8.290 nan 0.000 0.530 61 R N 0.070 120.572 120.500 0.002 0.000 2.536 61 R HA 0.782 5.122 4.340 0.000 0.000 0.279 61 R C 0.166 176.465 176.300 -0.002 0.000 1.001 61 R CA -1.011 55.090 56.100 0.002 0.000 1.027 61 R CB 0.993 31.291 30.300 -0.004 0.000 1.096 61 R HN 0.150 nan 8.270 nan 0.000 0.502 62 L N 2.473 123.698 121.223 0.002 0.000 2.349 62 L HA 0.405 4.745 4.340 0.000 0.000 0.275 62 L C -0.365 176.500 176.870 -0.007 0.000 1.115 62 L CA -0.657 54.185 54.840 0.004 0.000 0.820 62 L CB 1.441 43.507 42.059 0.012 0.000 1.135 62 L HN 0.456 nan 8.230 nan 0.000 0.445 63 V N 3.011 122.921 119.914 -0.007 0.000 3.130 63 V HA 0.476 4.596 4.120 0.000 0.000 0.310 63 V C -0.774 175.319 176.094 -0.002 0.000 1.158 63 V CA -0.738 61.553 62.300 -0.016 0.000 1.029 63 V CB 3.114 34.921 31.823 -0.027 0.000 1.057 63 V HN 0.447 nan 8.190 nan 0.000 0.436 64 V N 2.542 122.456 119.914 -0.001 0.000 2.448 64 V HA 0.743 4.863 4.120 0.000 0.000 0.295 64 V C -0.639 175.457 176.094 0.002 0.000 1.025 64 V CA -0.179 62.125 62.300 0.007 0.000 0.859 64 V CB 1.085 32.918 31.823 0.017 0.000 0.988 64 V HN 1.019 nan 8.190 nan 0.000 0.431 65 C N 5.105 124.405 119.300 0.000 0.000 2.707 65 C HA 0.893 5.353 4.460 0.000 0.000 0.313 65 C C 0.570 175.554 174.990 -0.010 0.000 1.209 65 C CA -0.648 58.367 59.018 -0.005 0.000 1.635 65 C CB 1.120 28.855 27.740 -0.008 0.000 2.206 65 C HN 1.185 nan 8.230 nan 0.000 0.485 66 A N 1.592 124.405 122.820 -0.012 0.000 2.310 66 A HA 0.513 4.833 4.320 0.000 0.000 0.300 66 A C 0.896 178.466 177.584 -0.024 0.000 1.269 66 A CA -0.078 51.948 52.037 -0.018 0.000 0.909 66 A CB 0.128 19.120 19.000 -0.013 0.000 1.144 66 A HN 1.583 nan 8.150 nan 0.000 0.540 67 V N 0.851 120.747 119.914 -0.029 0.000 2.795 67 V HA -0.013 4.107 4.120 0.000 0.000 0.243 67 V C 1.332 177.405 176.094 -0.035 0.000 1.069 67 V CA 1.373 63.654 62.300 -0.032 0.000 1.089 67 V CB -0.817 30.988 31.823 -0.030 0.000 0.756 67 V HN 0.805 nan 8.190 nan 0.000 0.471 68 N N 1.323 120.001 118.700 -0.035 0.000 2.485 68 N HA 0.113 4.853 4.740 0.000 0.000 0.199 68 N C 0.319 175.811 175.510 -0.030 0.000 1.236 68 N CA 0.231 53.260 53.050 -0.034 0.000 0.852 68 N CB -0.875 37.590 38.487 -0.036 0.000 1.018 68 N HN 0.578 nan 8.380 nan 0.000 0.457 69 L N -0.368 120.837 121.223 -0.029 0.000 2.456 69 L HA 0.430 4.770 4.340 0.000 0.000 0.257 69 L C 1.188 178.041 176.870 -0.030 0.000 1.162 69 L CA -1.041 53.784 54.840 -0.026 0.000 0.808 69 L CB 0.351 42.397 42.059 -0.022 0.000 1.136 69 L HN 0.150 nan 8.230 nan 0.000 0.466 70 G N 0.442 109.226 108.800 -0.027 0.000 2.441 70 G HA2 0.376 4.336 3.960 0.000 0.000 0.243 70 G HA3 0.376 4.336 3.960 0.000 0.000 0.243 70 G C 0.004 174.880 174.900 -0.039 0.000 1.281 70 G CA -0.239 44.843 45.100 -0.031 0.000 0.854 70 G HN 0.780 nan 8.290 nan 0.000 0.560 71 A N 2.037 124.827 122.820 -0.050 0.000 2.407 71 A HA 0.667 4.987 4.320 0.000 0.000 0.248 71 A C 0.406 177.954 177.584 -0.060 0.000 1.082 71 A CA 0.007 52.003 52.037 -0.068 0.000 0.785 71 A CB 0.666 19.612 19.000 -0.090 0.000 1.020 71 A HN 0.649 nan 8.150 nan 0.000 0.489 72 K N 0.552 120.913 120.400 -0.064 0.000 2.477 72 K HA 0.464 4.784 4.320 0.000 0.000 0.255 72 K C -0.746 175.825 176.600 -0.048 0.000 0.952 72 K CA -0.765 55.496 56.287 -0.043 0.000 0.826 72 K CB 1.796 34.283 32.500 -0.021 0.000 1.331 72 K HN 0.659 nan 8.250 nan 0.000 0.437 73 R N 1.060 121.545 120.500 -0.025 0.000 2.357 73 R HA 0.444 4.784 4.340 0.000 0.000 0.296 73 R C -0.861 175.471 176.300 0.054 0.000 1.052 73 R CA -0.646 55.452 56.100 -0.003 0.000 0.988 73 R CB 1.174 31.476 30.300 0.004 0.000 1.025 73 R HN 0.265 nan 8.270 nan 0.000 0.469 74 V N 1.877 121.869 119.914 0.131 0.000 2.419 74 V HA 0.245 4.365 4.120 0.000 0.000 0.287 74 V C 0.210 176.495 176.094 0.319 0.000 1.017 74 V CA -0.576 61.849 62.300 0.209 0.000 0.844 74 V CB 1.345 33.342 31.823 0.291 0.000 1.011 74 V HN 0.972 nan 8.190 nan 0.000 0.429 75 A N 3.901 126.812 122.820 0.151 0.000 2.687 75 A HA 0.056 4.376 4.320 0.000 0.000 0.299 75 A C 1.885 179.611 177.584 0.237 0.000 1.497 75 A CA 1.462 53.575 52.037 0.127 0.000 0.751 75 A CB -1.451 17.517 19.000 -0.053 0.000 1.048 75 A HN 2.611 nan 8.150 nan 0.000 0.464 76 G N -2.274 106.628 108.800 0.170 0.000 2.347 76 G HA2 -0.238 3.722 3.960 0.000 0.000 0.247 76 G HA3 -0.238 3.722 3.960 0.000 0.000 0.247 76 G C 0.261 175.264 174.900 0.172 0.000 1.037 76 G CA 0.649 45.839 45.100 0.150 0.000 0.622 76 G HN 2.048 nan 8.290 nan 0.000 0.521 77 F N 2.813 122.793 119.950 0.049 0.000 2.456 77 F HA 0.611 5.138 4.527 -0.000 0.000 0.358 77 F C 0.648 176.397 175.800 -0.085 0.000 1.095 77 F CA -1.202 56.752 58.000 -0.078 0.000 1.216 77 F CB 0.711 39.541 39.000 -0.283 0.000 1.125 77 F HN 0.107 nan 8.300 nan 0.000 0.549 78 L N 6.249 127.061 121.223 -0.684 0.000 2.315 78 L HA 0.191 4.531 4.340 0.000 0.000 0.283 78 L C -0.149 176.330 176.870 -0.651 0.000 1.089 78 L CA 0.049 54.581 54.840 -0.513 0.000 0.833 78 L CB 0.807 42.630 42.059 -0.394 0.000 1.170 78 L HN 0.638 nan 8.230 nan 0.000 0.442 79 S N 3.752 119.261 115.700 -0.319 0.000 2.434 79 S HA 0.226 4.696 4.470 0.000 0.000 0.318 79 S C 0.825 175.325 174.600 -0.166 0.000 1.062 79 S CA -0.561 57.508 58.200 -0.218 0.000 1.116 79 S CB 0.471 63.635 63.200 -0.059 0.000 0.977 79 S HN 0.738 nan 8.310 nan 0.000 0.480 80 E N 2.518 122.605 120.200 -0.189 0.000 2.230 80 E HA 0.057 4.407 4.350 0.000 0.000 0.192 80 E C 0.624 177.172 176.600 -0.085 0.000 0.987 80 E CA 0.411 56.732 56.400 -0.131 0.000 0.841 80 E CB 0.360 29.976 29.700 -0.140 0.000 0.783 80 E HN 0.605 nan 8.360 nan 0.000 0.481 81 V N -1.865 118.004 119.914 -0.076 0.000 3.130 81 V HA 0.498 4.618 4.120 0.000 0.000 0.310 81 V C -0.972 175.103 176.094 -0.032 0.000 1.158 81 V CA -1.238 61.034 62.300 -0.047 0.000 1.029 81 V CB 1.825 33.625 31.823 -0.040 0.000 1.057 81 V HN -0.063 nan 8.190 nan 0.000 0.436 82 L N 2.289 123.500 121.223 -0.020 0.000 2.287 82 L HA 0.584 4.924 4.340 0.000 0.000 0.287 82 L C -0.485 176.383 176.870 -0.004 0.000 1.022 82 L CA -0.862 53.974 54.840 -0.008 0.000 0.814 82 L CB 1.841 43.897 42.059 -0.004 0.000 1.217 82 L HN 0.555 nan 8.230 nan 0.000 0.420 83 V N 5.124 125.038 119.914 -0.000 0.000 2.427 83 V HA 0.197 4.317 4.120 0.000 0.000 0.268 83 V C 0.527 176.622 176.094 0.000 0.000 1.046 83 V CA -0.340 61.958 62.300 -0.003 0.000 0.970 83 V CB 1.052 32.870 31.823 -0.007 0.000 1.001 83 V HN 0.502 nan 8.190 nan 0.000 0.476 84 L N 5.109 126.333 121.223 0.002 0.000 2.380 84 L HA 0.696 5.036 4.340 0.000 0.000 0.273 84 L C 0.839 177.717 176.870 0.013 0.000 1.138 84 L CA 0.316 55.162 54.840 0.011 0.000 0.832 84 L CB 0.671 42.739 42.059 0.016 0.000 1.124 84 L HN 0.782 nan 8.230 nan 0.000 0.454 85 G N 1.633 110.447 108.800 0.025 0.000 2.682 85 G HA2 0.585 4.545 3.960 0.000 0.000 0.290 85 G HA3 0.585 4.545 3.960 0.000 0.000 0.290 85 G C -2.005 172.920 174.900 0.042 0.000 1.425 85 G CA -0.416 44.708 45.100 0.039 0.000 0.807 85 G HN 0.411 nan 8.290 nan 0.000 0.482 86 V N 1.062 121.007 119.914 0.052 0.000 2.888 86 V HA 0.812 4.932 4.120 0.000 0.000 0.309 86 V C -2.428 173.694 176.094 0.047 0.000 1.114 86 V CA -2.102 60.224 62.300 0.042 0.000 0.940 86 V CB 2.950 34.795 31.823 0.038 0.000 1.021 86 V HN 0.677 nan 8.190 nan 0.000 0.426 87 P HA 0.331 nan 4.420 nan 0.000 0.284 87 P C -1.222 176.094 177.300 0.025 0.000 1.253 87 P CA -0.040 63.079 63.100 0.031 0.000 0.800 87 P CB 1.228 32.941 31.700 0.023 0.000 0.961 88 D N 1.051 121.464 120.400 0.022 0.000 2.425 88 D HA 0.038 4.678 4.640 0.000 0.000 0.274 88 D C 1.178 177.483 176.300 0.008 0.000 1.242 88 D CA -0.242 53.766 54.000 0.014 0.000 1.060 88 D CB -0.110 40.694 40.800 0.007 0.000 1.112 88 D HN 0.333 nan 8.370 nan 0.000 0.561 89 E N -1.004 119.198 120.200 0.004 0.000 2.118 89 E HA -0.139 4.211 4.350 0.000 0.000 0.195 89 E C 1.666 178.266 176.600 0.000 0.000 0.992 89 E CA 1.317 57.718 56.400 0.002 0.000 0.804 89 E CB -0.238 29.461 29.700 -0.000 0.000 0.741 89 E HN 0.526 nan 8.360 nan 0.000 0.458 90 A N -0.154 122.665 122.820 -0.002 0.000 2.251 90 A HA 0.299 4.619 4.320 0.000 0.000 0.209 90 A C 1.674 179.257 177.584 -0.001 0.000 1.187 90 A CA 0.774 52.809 52.037 -0.003 0.000 0.823 90 A CB -0.199 18.797 19.000 -0.007 0.000 0.846 90 A HN 0.342 nan 8.150 nan 0.000 0.486 91 G N -0.562 108.240 108.800 0.003 0.000 2.199 91 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 91 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 91 G C 0.386 175.293 174.900 0.011 0.000 0.982 91 G CA 0.165 45.269 45.100 0.006 0.000 0.632 91 G HN 0.641 nan 8.290 nan 0.000 0.529 92 R N 0.168 120.673 120.500 0.009 0.000 2.590 92 R HA 0.405 4.745 4.340 0.000 0.000 0.274 92 R C 0.448 176.773 176.300 0.041 0.000 1.061 92 R CA -0.232 55.877 56.100 0.015 0.000 1.081 92 R CB 1.080 31.377 30.300 -0.004 0.000 0.984 92 R HN 0.089 nan 8.270 nan 0.000 0.448 93 V N 4.140 124.097 119.914 0.070 0.000 2.470 93 V HA 0.056 4.176 4.120 0.000 0.000 0.276 93 V C 0.288 176.500 176.094 0.196 0.000 1.040 93 V CA -0.120 62.246 62.300 0.109 0.000 1.008 93 V CB 1.193 33.081 31.823 0.107 0.000 0.990 93 V HN 0.427 nan 8.190 nan 0.000 0.477 94 V N 7.102 127.113 119.914 0.162 0.000 2.370 94 V HA 0.368 4.488 4.120 0.000 0.000 0.283 94 V C 0.206 176.410 176.094 0.184 0.000 1.023 94 V CA -0.518 61.910 62.300 0.215 0.000 0.857 94 V CB 1.547 33.441 31.823 0.119 0.000 0.985 94 V HN 0.640 nan 8.190 nan 0.000 0.443 95 L N 5.414 126.767 121.223 0.217 0.000 2.439 95 L HA 0.356 4.696 4.340 0.000 0.000 0.269 95 L C -0.005 176.897 176.870 0.054 0.000 1.179 95 L CA -0.071 54.795 54.840 0.044 0.000 0.828 95 L CB 0.569 42.538 42.059 -0.149 0.000 1.106 95 L HN 0.412 nan 8.230 nan 0.000 0.467 96 L N 2.269 123.507 121.223 0.025 0.000 2.379 96 L HA 0.803 5.143 4.340 0.000 0.000 0.269 96 L C 0.051 176.932 176.870 0.018 0.000 1.084 96 L CA -0.413 54.444 54.840 0.029 0.000 0.802 96 L CB 1.527 43.602 42.059 0.026 0.000 1.175 96 L HN 0.767 nan 8.230 nan 0.000 0.448 97 A N 2.223 125.058 122.820 0.024 0.000 2.608 97 A HA 0.747 5.067 4.320 0.000 0.000 0.292 97 A C -2.792 174.806 177.584 0.024 0.000 1.066 97 A CA -0.968 51.082 52.037 0.021 0.000 0.676 97 A CB 0.914 19.927 19.000 0.022 0.000 1.277 97 A HN 0.490 nan 8.150 nan 0.000 0.413 98 P HA 0.335 nan 4.420 nan 0.000 0.275 98 P C -0.140 177.174 177.300 0.024 0.000 1.228 98 P CA -0.243 62.872 63.100 0.025 0.000 0.786 98 P CB 0.639 32.358 31.700 0.030 0.000 0.927 99 D N 0.828 121.240 120.400 0.021 0.000 2.190 99 D HA -0.130 4.510 4.640 0.000 0.000 0.200 99 D C 0.968 177.281 176.300 0.021 0.000 0.992 99 D CA 1.483 55.495 54.000 0.019 0.000 0.854 99 D CB 0.224 41.033 40.800 0.015 0.000 0.936 99 D HN 0.505 nan 8.370 nan 0.000 0.462 100 R N -0.549 119.965 120.500 0.022 0.000 2.870 100 R HA 0.466 4.807 4.340 0.000 0.000 0.262 100 R C -0.650 175.664 176.300 0.023 0.000 1.112 100 R CA -0.809 55.304 56.100 0.022 0.000 0.976 100 R CB 0.894 31.206 30.300 0.020 0.000 1.261 100 R HN -0.309 nan 8.270 nan 0.000 0.453 101 E N 0.546 120.759 120.200 0.021 0.000 2.413 101 E HA 0.320 4.670 4.350 0.000 0.000 0.263 101 E C -1.195 175.419 176.600 0.023 0.000 1.015 101 E CA -0.047 56.365 56.400 0.020 0.000 0.916 101 E CB 0.956 30.666 29.700 0.017 0.000 0.947 101 E HN 0.424 nan 8.360 nan 0.000 0.440 102 V N 4.884 124.812 119.914 0.024 0.000 3.216 102 V HA 0.387 4.507 4.120 0.000 0.000 0.302 102 V C -2.335 173.773 176.094 0.023 0.000 1.286 102 V CA -1.816 60.501 62.300 0.028 0.000 1.048 102 V CB 2.297 34.143 31.823 0.038 0.000 1.081 102 V HN 0.767 nan 8.190 nan 0.000 0.442 103 P HA 0.272 nan 4.420 nan 0.000 0.268 103 P C -0.672 176.638 177.300 0.016 0.000 1.204 103 P CA -0.033 63.076 63.100 0.016 0.000 0.768 103 P CB 0.251 31.958 31.700 0.012 0.000 0.842 104 L N 1.921 123.152 121.223 0.012 0.000 2.461 104 L HA 0.249 4.589 4.340 0.000 0.000 0.272 104 L C 1.730 178.604 176.870 0.008 0.000 1.197 104 L CA 0.596 55.444 54.840 0.012 0.000 0.836 104 L CB -0.277 41.789 42.059 0.012 0.000 1.105 104 L HN 0.821 nan 8.230 nan 0.000 0.477 105 G N 1.696 110.501 108.800 0.007 0.000 2.199 105 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 105 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 105 G C 0.626 175.525 174.900 -0.002 0.000 0.982 105 G CA -0.118 44.982 45.100 0.000 0.000 0.632 105 G HN 1.042 nan 8.290 nan 0.000 0.529 106 G N 0.385 109.190 108.800 0.008 0.000 2.353 106 G HA2 0.372 4.332 3.960 0.000 0.000 0.239 106 G HA3 0.372 4.332 3.960 0.000 0.000 0.239 106 G C 0.219 175.131 174.900 0.020 0.000 1.295 106 G CA 0.686 45.794 45.100 0.013 0.000 0.884 106 G HN 0.698 nan 8.290 nan 0.000 0.537 107 K N 2.092 122.497 120.400 0.008 0.000 2.172 107 K HA 0.388 4.708 4.320 0.000 0.000 0.276 107 K C -0.234 176.437 176.600 0.120 0.000 1.013 107 K CA -0.714 55.583 56.287 0.016 0.000 0.913 107 K CB 1.217 33.693 32.500 -0.041 0.000 1.055 107 K HN 0.189 nan 8.250 nan 0.000 0.461 108 V N 6.331 126.318 119.914 0.121 0.000 2.614 108 V HA 0.301 4.421 4.120 0.000 0.000 0.291 108 V C -0.058 176.223 176.094 0.313 0.000 1.049 108 V CA -0.046 62.380 62.300 0.210 0.000 1.038 108 V CB -0.283 31.602 31.823 0.102 0.000 0.980 108 V HN 0.787 nan 8.190 nan 0.000 0.481 109 F N 0.000 119.998 119.950 0.081 0.000 2.286 109 F HA 0.000 4.527 4.527 0.000 0.000 0.279 109 F CA 0.000 58.108 58.000 0.181 0.000 1.383 109 F CB 0.000 39.068 39.000 0.113 0.000 1.145 109 F HN 0.000 nan 8.300 nan 0.000 0.574