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 2qgv_1_H DATA FIRST_RESID 5 DATA SEQUENCE TPFDALWQRX LARGWTPVSE SRLDDWLTQA PDGVVLLSSD PKRTPEVSDN DATA SEQUENCE PVXIGELLHE FPDYTWQVAI ADLEQSEAIG DRFGAFRFPA TLVFTGGNYR DATA SEQUENCE GVLNGIHPWA ELINLXRGLV E 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.748 174.700 0.081 0.000 1.109 5 T CA 0.000 62.136 62.100 0.059 0.000 1.349 5 T CB 0.000 68.908 68.868 0.066 0.000 0.612 6 P HA 0.054 nan 4.420 nan 0.000 0.215 6 P C 1.471 178.883 177.300 0.186 0.000 1.157 6 P CA 0.798 63.969 63.100 0.118 0.000 0.856 6 P CB 0.079 31.845 31.700 0.109 0.000 0.786 7 F N 1.651 121.625 119.950 0.040 0.000 2.192 7 F HA -0.219 4.308 4.527 0.000 0.000 0.301 7 F C 1.604 177.473 175.800 0.115 0.000 1.079 7 F CA 1.367 59.408 58.000 0.069 0.000 1.303 7 F CB -0.156 38.866 39.000 0.038 0.000 1.024 7 F HN -0.144 nan 8.300 nan 0.000 0.494 8 D N 0.513 120.984 120.400 0.118 0.000 2.149 8 D HA -0.195 4.446 4.640 0.001 0.000 0.198 8 D C 2.283 178.607 176.300 0.041 0.000 0.990 8 D CA 1.285 55.323 54.000 0.064 0.000 0.839 8 D CB -0.644 40.194 40.800 0.063 0.000 0.948 8 D HN 0.386 nan 8.370 nan 0.000 0.460 9 A N 0.548 123.386 122.820 0.030 0.000 1.873 9 A HA -0.109 4.212 4.320 0.001 0.000 0.215 9 A C 2.090 179.651 177.584 -0.039 0.000 1.186 9 A CA 0.987 53.026 52.037 0.002 0.000 0.616 9 A CB -0.716 18.295 19.000 0.018 0.000 0.823 9 A HN 0.238 nan 8.150 nan 0.000 0.442 10 L N -0.903 120.291 121.223 -0.048 0.000 1.976 10 L HA -0.130 4.210 4.340 0.001 0.000 0.209 10 L C 2.296 179.046 176.870 -0.198 0.000 1.071 10 L CA 2.108 56.883 54.840 -0.109 0.000 0.746 10 L CB -0.934 41.086 42.059 -0.066 0.000 0.890 10 L HN 0.665 nan 8.230 nan 0.000 0.432 11 W N 0.231 121.232 121.300 -0.498 0.000 2.304 11 W HA -0.310 4.350 4.660 0.000 0.000 0.315 11 W C 2.315 178.683 176.519 -0.251 0.000 1.233 11 W CA 1.974 59.058 57.345 -0.434 0.000 1.261 11 W CB -0.150 29.040 29.460 -0.451 0.000 1.150 11 W HN 0.353 nan 8.180 nan 0.000 0.494 12 Q N 0.257 119.991 119.800 -0.110 0.000 2.170 12 Q HA -0.127 4.214 4.340 0.001 0.000 0.203 12 Q C 1.430 177.298 176.000 -0.221 0.000 0.976 12 Q CA 1.218 56.935 55.803 -0.144 0.000 0.858 12 Q CB -0.672 28.035 28.738 -0.053 0.000 0.907 12 Q HN 0.247 nan 8.270 nan 0.000 0.433 16 A N 0.546 123.175 122.820 -0.318 0.000 1.940 16 A HA -0.162 4.159 4.320 0.001 0.000 0.219 16 A C 2.023 179.446 177.584 -0.269 0.000 1.176 16 A CA 1.822 53.712 52.037 -0.245 0.000 0.631 16 A CB -0.432 18.439 19.000 -0.215 0.000 0.814 16 A HN 0.397 nan 8.150 nan 0.000 0.446 17 R N -1.733 118.496 120.500 -0.451 0.000 2.235 17 R HA 0.092 4.432 4.340 0.001 0.000 0.213 17 R C 1.408 177.556 176.300 -0.252 0.000 1.059 17 R CA 0.709 56.534 56.100 -0.459 0.000 0.997 17 R CB -0.132 29.596 30.300 -0.953 0.000 0.884 17 R HN 0.743 nan 8.270 nan 0.000 0.462 18 G N -0.639 108.034 108.800 -0.213 0.000 2.192 18 G HA2 -0.155 3.805 3.960 0.001 0.000 0.193 18 G HA3 -0.155 3.805 3.960 0.001 0.000 0.193 18 G C -0.465 174.544 174.900 0.182 0.000 0.999 18 G CA -0.558 44.548 45.100 0.011 0.000 0.659 18 G HN 0.092 nan 8.290 nan 0.000 0.503 19 W N 2.615 123.852 121.300 -0.106 0.000 2.251 19 W HA 0.528 5.189 4.660 0.000 0.000 0.327 19 W C 1.097 177.499 176.519 -0.196 0.000 1.361 19 W CA -0.076 57.192 57.345 -0.128 0.000 1.234 19 W CB -0.142 29.211 29.460 -0.179 0.000 1.212 19 W HN 0.410 nan 8.180 nan 0.000 0.557 20 T N 1.910 116.498 114.554 0.058 0.000 2.749 20 T HA 0.396 4.746 4.350 0.001 0.000 0.295 20 T C -2.306 172.269 174.700 -0.208 0.000 0.936 20 T CA -2.282 59.778 62.100 -0.066 0.000 1.060 20 T CB 1.195 70.071 68.868 0.013 0.000 0.904 20 T HN 0.012 nan 8.240 nan 0.000 0.500 21 P HA 0.257 nan 4.420 nan 0.000 0.265 21 P C -0.680 176.572 177.300 -0.081 0.000 1.187 21 P CA -0.388 62.718 63.100 0.010 0.000 0.766 21 P CB 0.601 32.419 31.700 0.197 0.000 0.820 22 V N 2.391 122.271 119.914 -0.056 0.000 2.888 22 V HA 0.560 4.680 4.120 0.001 0.000 0.309 22 V C -1.022 175.058 176.094 -0.023 0.000 1.114 22 V CA -0.482 61.731 62.300 -0.145 0.000 0.940 22 V CB 2.463 34.050 31.823 -0.392 0.000 1.021 22 V HN 0.646 nan 8.190 nan 0.000 0.426 23 S N 4.129 119.825 115.700 -0.007 0.000 2.473 23 S HA 0.442 4.913 4.470 0.001 0.000 0.307 23 S C 0.703 175.318 174.600 0.026 0.000 1.094 23 S CA -0.415 57.796 58.200 0.018 0.000 1.070 23 S CB 1.750 64.964 63.200 0.024 0.000 1.019 23 S HN 0.845 nan 8.310 nan 0.000 0.480 24 E N 2.548 122.770 120.200 0.038 0.000 2.181 24 E HA -0.297 4.053 4.350 0.001 0.000 0.225 24 E C 1.773 178.407 176.600 0.056 0.000 1.073 24 E CA 2.183 58.619 56.400 0.059 0.000 0.916 24 E CB -0.563 29.174 29.700 0.062 0.000 0.793 24 E HN 0.764 nan 8.360 nan 0.000 0.472 25 S N -0.434 115.291 115.700 0.042 0.000 2.488 25 S HA -0.139 4.331 4.470 0.001 0.000 0.246 25 S C 1.528 176.155 174.600 0.044 0.000 0.992 25 S CA 1.172 59.394 58.200 0.037 0.000 0.963 25 S CB -0.094 63.124 63.200 0.029 0.000 0.754 25 S HN 0.245 nan 8.310 nan 0.000 0.519 26 R N -0.698 119.833 120.500 0.052 0.000 2.487 26 R HA 0.238 4.579 4.340 0.001 0.000 0.272 26 R C 1.640 177.999 176.300 0.098 0.000 0.928 26 R CA -0.052 56.087 56.100 0.066 0.000 1.077 26 R CB -0.393 29.944 30.300 0.062 0.000 1.265 26 R HN 0.325 nan 8.270 nan 0.000 0.537 27 L N 2.324 123.604 121.223 0.094 0.000 2.051 27 L HA -0.219 4.122 4.340 0.001 0.000 0.214 27 L C 0.897 177.853 176.870 0.143 0.000 1.076 27 L CA 2.149 57.068 54.840 0.132 0.000 0.758 27 L CB -0.331 41.801 42.059 0.120 0.000 0.890 27 L HN 0.038 nan 8.230 nan 0.000 0.433 28 D N -0.483 119.972 120.400 0.091 0.000 2.087 28 D HA -0.204 4.437 4.640 0.001 0.000 0.192 28 D C 1.809 178.132 176.300 0.038 0.000 0.993 28 D CA 1.638 55.666 54.000 0.048 0.000 0.828 28 D CB -0.413 40.410 40.800 0.037 0.000 0.968 28 D HN 0.377 nan 8.370 nan 0.000 0.448 29 D N -0.449 119.987 120.400 0.060 0.000 2.126 29 D HA -0.189 4.451 4.640 0.001 0.000 0.190 29 D C 1.680 178.019 176.300 0.066 0.000 1.001 29 D CA 0.794 54.825 54.000 0.053 0.000 0.841 29 D CB -0.587 40.255 40.800 0.069 0.000 0.949 29 D HN 0.332 nan 8.370 nan 0.000 0.446 30 W N 0.857 122.128 121.300 -0.049 0.000 2.335 30 W HA -0.191 4.470 4.660 0.000 0.000 0.311 30 W C 1.974 178.432 176.519 -0.102 0.000 1.213 30 W CA 0.924 58.233 57.345 -0.060 0.000 1.274 30 W CB -0.482 28.944 29.460 -0.056 0.000 1.148 30 W HN -0.059 nan 8.180 nan 0.000 0.498 31 L N 0.614 121.797 121.223 -0.066 0.000 2.043 31 L HA -0.247 4.093 4.340 0.001 0.000 0.212 31 L C 2.508 179.179 176.870 -0.331 0.000 1.075 31 L CA 2.577 57.215 54.840 -0.336 0.000 0.752 31 L CB -1.611 40.276 42.059 -0.287 0.000 0.891 31 L HN -0.014 nan 8.230 nan 0.000 0.432 32 T N -0.348 114.090 114.554 -0.193 0.000 2.635 32 T HA -0.259 4.091 4.350 0.001 0.000 0.267 32 T C 1.546 176.125 174.700 -0.202 0.000 1.040 32 T CA 1.822 63.832 62.100 -0.150 0.000 1.156 32 T CB -0.248 68.570 68.868 -0.082 0.000 0.863 32 T HN 0.552 nan 8.240 nan 0.000 0.430 33 Q N 1.077 120.721 119.800 -0.260 0.000 2.444 33 Q HA 0.399 4.739 4.340 0.001 0.000 0.206 33 Q C 0.763 176.525 176.000 -0.395 0.000 0.948 33 Q CA 0.454 56.096 55.803 -0.268 0.000 0.946 33 Q CB -0.040 28.576 28.738 -0.204 0.000 1.027 33 Q HN 0.380 nan 8.270 nan 0.000 0.513 34 A N 1.917 124.390 122.820 -0.579 0.000 3.047 34 A HA 0.385 4.706 4.320 0.001 0.000 0.337 34 A C -1.819 175.528 177.584 -0.395 0.000 1.143 34 A CA -1.390 50.259 52.037 -0.646 0.000 0.905 34 A CB 0.481 18.660 19.000 -1.370 0.000 1.088 34 A HN 0.142 nan 8.150 nan 0.000 0.488 35 P HA -0.114 nan 4.420 nan 0.000 0.217 35 P C -0.399 176.840 177.300 -0.102 0.000 1.148 35 P CA 1.347 64.364 63.100 -0.139 0.000 0.828 35 P CB 0.168 31.803 31.700 -0.107 0.000 0.783 36 D N -0.307 120.006 120.400 -0.145 0.000 2.454 36 D HA 0.578 5.218 4.640 0.001 0.000 0.247 36 D C 0.257 176.576 176.300 0.033 0.000 1.129 36 D CA -0.073 53.820 54.000 -0.179 0.000 0.877 36 D CB 1.121 41.694 40.800 -0.378 0.000 1.082 36 D HN 0.062 nan 8.370 nan 0.000 0.537 37 G N -0.333 108.650 108.800 0.303 0.000 2.623 37 G HA2 0.598 4.558 3.960 0.001 0.000 0.290 37 G HA3 0.598 4.558 3.960 0.001 0.000 0.290 37 G C -1.271 173.938 174.900 0.515 0.000 1.437 37 G CA -0.735 44.640 45.100 0.458 0.000 0.798 37 G HN 0.358 nan 8.290 nan 0.000 0.488 38 V N -2.401 117.706 119.914 0.322 0.000 2.823 38 V HA 0.893 5.014 4.120 0.001 0.000 0.312 38 V C -0.754 175.381 176.094 0.070 0.000 1.072 38 V CA -1.131 61.245 62.300 0.126 0.000 0.937 38 V CB 1.658 33.362 31.823 -0.199 0.000 1.013 38 V HN 0.742 nan 8.190 nan 0.000 0.430 39 V N 4.693 124.620 119.914 0.021 0.000 2.407 39 V HA 0.436 4.557 4.120 0.001 0.000 0.291 39 V C -0.586 175.416 176.094 -0.153 0.000 1.018 39 V CA -0.461 61.775 62.300 -0.106 0.000 0.842 39 V CB 1.407 33.186 31.823 -0.073 0.000 0.996 39 V HN 0.747 nan 8.190 nan 0.000 0.426 40 L N 6.413 127.533 121.223 -0.173 0.000 2.315 40 L HA 0.405 4.746 4.340 0.001 0.000 0.283 40 L C -0.037 176.743 176.870 -0.151 0.000 1.089 40 L CA 0.181 54.932 54.840 -0.148 0.000 0.833 40 L CB 0.652 42.660 42.059 -0.085 0.000 1.170 40 L HN 0.435 nan 8.230 nan 0.000 0.442 41 L N 3.112 124.170 121.223 -0.275 0.000 2.262 41 L HA 0.404 4.745 4.340 0.001 0.000 0.288 41 L C 0.508 177.026 176.870 -0.588 0.000 1.035 41 L CA -0.037 54.508 54.840 -0.491 0.000 0.820 41 L CB 1.082 42.673 42.059 -0.780 0.000 1.204 41 L HN 0.614 nan 8.230 nan 0.000 0.424 42 S N 1.254 116.782 115.700 -0.287 0.000 2.722 42 S HA 0.602 5.073 4.470 0.001 0.000 0.292 42 S C -0.346 174.197 174.600 -0.095 0.000 1.135 42 S CA -0.399 57.724 58.200 -0.127 0.000 1.003 42 S CB 2.160 65.498 63.200 0.231 0.000 1.067 42 S HN 0.587 nan 8.310 nan 0.000 0.546 43 S N 0.032 115.727 115.700 -0.008 0.000 2.634 43 S HA 0.354 4.825 4.470 0.001 0.000 0.296 43 S C -1.391 173.085 174.600 -0.206 0.000 1.104 43 S CA -0.734 57.494 58.200 0.047 0.000 0.920 43 S CB 1.298 64.629 63.200 0.218 0.000 1.111 43 S HN 0.733 nan 8.310 nan 0.000 0.493 44 D N 2.486 122.757 120.400 -0.215 0.000 2.479 44 D HA 0.149 4.789 4.640 0.001 0.000 0.257 44 D C -1.648 174.573 176.300 -0.130 0.000 1.230 44 D CA -1.096 52.750 54.000 -0.256 0.000 0.912 44 D CB 0.962 41.669 40.800 -0.155 0.000 1.130 44 D HN 0.165 nan 8.370 nan 0.000 0.515 45 P HA -0.162 nan 4.420 nan 0.000 0.224 45 P C 0.754 178.061 177.300 0.012 0.000 1.142 45 P CA 1.119 64.229 63.100 0.016 0.000 0.778 45 P CB 0.196 31.965 31.700 0.116 0.000 0.764 46 K N -0.823 119.573 120.400 -0.007 0.000 2.057 46 K HA -0.157 4.164 4.320 0.001 0.000 0.206 46 K C 2.209 178.806 176.600 -0.005 0.000 1.050 46 K CA 0.966 57.252 56.287 -0.002 0.000 0.935 46 K CB -0.231 32.263 32.500 -0.009 0.000 0.715 46 K HN -0.103 nan 8.250 nan 0.000 0.439 47 R N 1.036 121.528 120.500 -0.014 0.000 2.122 47 R HA -0.103 4.238 4.340 0.001 0.000 0.236 47 R C 0.523 176.820 176.300 -0.005 0.000 1.129 47 R CA 1.927 58.020 56.100 -0.012 0.000 0.925 47 R CB -0.627 29.664 30.300 -0.015 0.000 0.850 47 R HN 0.176 nan 8.270 nan 0.000 0.431 48 T N -0.317 114.237 114.554 0.000 0.000 3.071 48 T HA 0.361 4.712 4.350 0.001 0.000 0.311 48 T C -2.736 171.971 174.700 0.011 0.000 1.042 48 T CA -1.890 60.212 62.100 0.003 0.000 1.028 48 T CB 1.922 70.789 68.868 -0.001 0.000 1.068 48 T HN 0.166 nan 8.240 nan 0.000 0.451 49 P HA 0.177 nan 4.420 nan 0.000 0.277 49 P C 0.357 177.668 177.300 0.019 0.000 1.617 49 P CA 0.174 63.287 63.100 0.021 0.000 0.829 49 P CB 0.261 31.972 31.700 0.019 0.000 1.774 50 E N -0.377 119.832 120.200 0.015 0.000 2.256 50 E HA 0.009 4.360 4.350 0.001 0.000 0.198 50 E C 1.943 178.553 176.600 0.017 0.000 0.908 50 E CA 0.555 56.957 56.400 0.004 0.000 0.915 50 E CB -0.304 29.388 29.700 -0.013 0.000 0.890 50 E HN 0.075 nan 8.360 nan 0.000 0.484 51 V N 2.802 122.737 119.914 0.035 0.000 2.794 51 V HA -0.237 3.884 4.120 0.001 0.000 0.260 51 V C 2.419 178.569 176.094 0.094 0.000 1.103 51 V CA 1.951 64.289 62.300 0.064 0.000 1.125 51 V CB -1.104 30.769 31.823 0.083 0.000 0.702 51 V HN 0.233 nan 8.190 nan 0.000 0.494 52 S N 1.609 117.357 115.700 0.079 0.000 2.423 52 S HA -0.196 4.274 4.470 0.001 0.000 0.231 52 S C 1.271 175.905 174.600 0.058 0.000 1.014 52 S CA 1.425 59.674 58.200 0.082 0.000 0.965 52 S CB -0.425 62.814 63.200 0.065 0.000 0.785 52 S HN 0.832 nan 8.310 nan 0.000 0.495 53 D N 0.209 120.632 120.400 0.039 0.000 2.407 53 D HA 0.167 4.807 4.640 0.001 0.000 0.208 53 D C 1.462 177.769 176.300 0.013 0.000 1.083 53 D CA -0.111 53.905 54.000 0.027 0.000 0.844 53 D CB -0.334 40.474 40.800 0.013 0.000 0.967 53 D HN 0.290 nan 8.370 nan 0.000 0.506 54 N N 1.462 120.169 118.700 0.012 0.000 2.043 54 N HA -0.089 4.652 4.740 0.001 0.000 0.193 54 N C -0.955 174.568 175.510 0.022 0.000 1.037 54 N CA 1.581 54.624 53.050 -0.012 0.000 0.851 54 N CB -0.657 37.828 38.487 -0.003 0.000 1.027 54 N HN 0.040 nan 8.380 nan 0.000 0.422 55 P HA -0.108 nan 4.420 nan 0.000 0.214 55 P C 0.406 177.851 177.300 0.242 0.000 1.163 55 P CA 0.792 64.007 63.100 0.192 0.000 0.889 55 P CB -0.022 31.805 31.700 0.211 0.000 0.790 59 G N 1.549 110.438 108.800 0.147 0.000 2.446 59 G HA2 -0.195 3.765 3.960 0.001 0.000 0.217 59 G HA3 -0.195 3.765 3.960 0.001 0.000 0.217 59 G C 1.301 176.331 174.900 0.217 0.000 1.168 59 G CA 1.155 46.410 45.100 0.259 0.000 0.771 59 G HN 0.265 nan 8.290 nan 0.000 0.551 60 E N 0.085 120.448 120.200 0.270 0.000 2.047 60 E HA -0.073 4.278 4.350 0.001 0.000 0.191 60 E C 2.527 179.109 176.600 -0.030 0.000 0.987 60 E CA 0.642 57.193 56.400 0.251 0.000 0.799 60 E CB -0.580 29.357 29.700 0.395 0.000 0.752 60 E HN 0.375 nan 8.360 nan 0.000 0.449 61 L N 1.281 122.648 121.223 0.239 0.000 2.051 61 L HA -0.211 4.129 4.340 0.001 0.000 0.214 61 L C 2.247 179.117 176.870 0.001 0.000 1.076 61 L CA 1.505 56.454 54.840 0.183 0.000 0.758 61 L CB -0.572 41.585 42.059 0.164 0.000 0.890 61 L HN 0.086 nan 8.230 nan 0.000 0.433 62 L N -0.261 120.906 121.223 -0.094 0.000 2.043 62 L HA -0.297 4.043 4.340 0.001 0.000 0.212 62 L C 2.607 179.594 176.870 0.196 0.000 1.075 62 L CA 1.895 56.643 54.840 -0.152 0.000 0.752 62 L CB -1.278 40.600 42.059 -0.302 0.000 0.891 62 L HN 0.642 nan 8.230 nan 0.000 0.432 63 H N -1.082 118.108 119.070 0.200 0.000 2.568 63 H HA -0.077 4.480 4.556 0.000 0.000 0.281 63 H C 1.294 176.708 175.328 0.144 0.000 1.028 63 H CA 0.344 56.507 56.048 0.193 0.000 1.199 63 H CB 0.022 29.853 29.762 0.115 0.000 1.352 63 H HN 0.425 nan 8.280 nan 0.000 0.605 64 E N 0.589 120.810 120.200 0.036 0.000 2.481 64 E HA 0.010 4.361 4.350 0.001 0.000 0.195 64 E C -0.566 175.786 176.600 -0.413 0.000 1.047 64 E CA 0.118 56.412 56.400 -0.176 0.000 0.867 64 E CB 0.174 29.674 29.700 -0.334 0.000 0.858 64 E HN 0.480 nan 8.360 nan 0.000 0.513 65 F N -0.417 119.720 119.950 0.310 0.000 2.646 65 F HA 0.304 4.831 4.527 0.000 0.000 0.336 65 F C -1.925 174.138 175.800 0.437 0.000 1.437 65 F CA -2.086 56.174 58.000 0.434 0.000 1.142 65 F CB 1.437 40.870 39.000 0.722 0.000 1.530 65 F HN -0.152 nan 8.300 nan 0.000 0.591 66 P HA -0.192 nan 4.420 nan 0.000 0.222 66 P C 1.361 178.724 177.300 0.105 0.000 1.142 66 P CA 1.552 64.789 63.100 0.228 0.000 0.788 66 P CB 0.176 31.953 31.700 0.128 0.000 0.767 67 D N -1.138 119.262 120.400 -0.001 0.000 2.097 67 D HA -0.188 4.452 4.640 0.001 0.000 0.197 67 D C 0.512 176.616 176.300 -0.326 0.000 0.984 67 D CA 0.991 54.858 54.000 -0.222 0.000 0.826 67 D CB -1.156 39.408 40.800 -0.393 0.000 0.973 67 D HN 0.181 nan 8.370 nan 0.000 0.460 68 Y N 0.783 120.981 120.300 -0.170 0.000 2.397 68 Y HA 0.176 4.727 4.550 0.000 0.000 0.335 68 Y C 1.648 177.271 175.900 -0.462 0.000 1.213 68 Y CA -0.051 57.738 58.100 -0.518 0.000 1.391 68 Y CB 0.725 38.437 38.460 -1.246 0.000 1.293 68 Y HN -0.185 nan 8.280 nan 0.000 0.557 69 T N 3.715 118.119 114.554 -0.250 0.000 3.285 69 T HA 0.160 4.510 4.350 0.001 0.000 0.232 69 T C -0.487 174.195 174.700 -0.031 0.000 0.973 69 T CA -0.657 61.386 62.100 -0.096 0.000 1.023 69 T CB -1.208 67.619 68.868 -0.068 0.000 1.158 69 T HN 0.480 nan 8.240 nan 0.000 0.590 70 W N 1.886 123.253 121.300 0.111 0.000 2.651 70 W HA -0.005 4.655 4.660 0.001 0.000 0.329 70 W C 0.820 177.358 176.519 0.030 0.000 1.077 70 W CA -0.203 57.176 57.345 0.056 0.000 1.270 70 W CB 0.272 29.767 29.460 0.057 0.000 1.138 70 W HN 0.366 nan 8.180 nan 0.000 0.558 71 Q N 2.022 122.022 119.800 0.333 0.000 2.292 71 Q HA 0.411 4.751 4.340 0.001 0.000 0.270 71 Q C -1.208 174.975 176.000 0.305 0.000 1.024 71 Q CA -0.658 55.286 55.803 0.236 0.000 0.768 71 Q CB 1.957 30.746 28.738 0.084 0.000 1.250 71 Q HN 0.283 nan 8.270 nan 0.000 0.447 72 V N 1.989 121.961 119.914 0.097 0.000 2.465 72 V HA 0.750 4.870 4.120 0.001 0.000 0.279 72 V C -0.170 175.834 176.094 -0.149 0.000 1.045 72 V CA -0.479 61.683 62.300 -0.232 0.000 0.938 72 V CB 1.200 32.299 31.823 -1.208 0.000 0.986 72 V HN 0.804 nan 8.190 nan 0.000 0.467 73 A N 6.284 128.893 122.820 -0.351 0.000 2.355 73 A HA 0.932 5.253 4.320 0.001 0.000 0.317 73 A C -0.643 176.725 177.584 -0.361 0.000 1.094 73 A CA -0.662 50.981 52.037 -0.657 0.000 0.764 73 A CB 1.226 19.329 19.000 -1.495 0.000 1.230 73 A HN 0.950 nan 8.150 nan 0.000 0.448 74 I N -0.593 119.831 120.570 -0.243 0.000 2.569 74 I HA 0.880 5.050 4.170 0.001 0.000 0.296 74 I C -0.119 176.089 176.117 0.152 0.000 1.028 74 I CA -0.962 60.304 61.300 -0.056 0.000 1.082 74 I CB 2.216 40.133 38.000 -0.138 0.000 1.264 74 I HN 0.624 nan 8.210 nan 0.000 0.429 75 A N 3.907 126.879 122.820 0.254 0.000 2.343 75 A HA 0.634 4.955 4.320 0.001 0.000 0.316 75 A C -0.750 177.036 177.584 0.337 0.000 1.104 75 A CA -0.631 51.559 52.037 0.254 0.000 0.768 75 A CB 1.041 20.081 19.000 0.067 0.000 1.213 75 A HN 0.889 nan 8.150 nan 0.000 0.456 76 D N 1.563 122.001 120.400 0.063 0.000 2.384 76 D HA 0.195 4.835 4.640 0.001 0.000 0.244 76 D C 1.217 177.546 176.300 0.049 0.000 1.251 76 D CA -0.538 53.405 54.000 -0.094 0.000 0.961 76 D CB 0.204 40.645 40.800 -0.598 0.000 1.116 76 D HN 0.326 nan 8.370 nan 0.000 0.484 77 L N -0.731 120.495 121.223 0.005 0.000 2.064 77 L HA -0.274 4.066 4.340 0.001 0.000 0.216 77 L C 2.195 179.044 176.870 -0.035 0.000 1.077 77 L CA 1.805 56.567 54.840 -0.131 0.000 0.766 77 L CB -0.715 41.191 42.059 -0.256 0.000 0.890 77 L HN 0.419 nan 8.230 nan 0.000 0.435 78 E N -0.220 119.954 120.200 -0.043 0.000 2.017 78 E HA -0.218 4.132 4.350 0.001 0.000 0.193 78 E C 2.242 178.853 176.600 0.018 0.000 0.997 78 E CA 1.056 57.445 56.400 -0.018 0.000 0.804 78 E CB -0.267 29.409 29.700 -0.039 0.000 0.757 78 E HN 0.273 nan 8.360 nan 0.000 0.448 79 Q N 0.089 119.897 119.800 0.013 0.000 2.119 79 Q HA 0.009 4.349 4.340 0.001 0.000 0.201 79 Q C 2.268 178.305 176.000 0.062 0.000 0.972 79 Q CA 1.158 56.982 55.803 0.036 0.000 0.847 79 Q CB -0.461 28.294 28.738 0.027 0.000 0.903 79 Q HN 0.124 nan 8.270 nan 0.000 0.433 80 S N 0.633 116.370 115.700 0.062 0.000 2.387 80 S HA -0.196 4.274 4.470 0.001 0.000 0.230 80 S C 1.673 176.407 174.600 0.224 0.000 1.035 80 S CA 1.328 59.553 58.200 0.043 0.000 1.014 80 S CB -0.156 63.023 63.200 -0.035 0.000 0.836 80 S HN 0.445 nan 8.310 nan 0.000 0.466 81 E N 0.980 121.328 120.200 0.247 0.000 2.047 81 E HA -0.090 4.260 4.350 0.001 0.000 0.191 81 E C 2.488 179.182 176.600 0.157 0.000 0.987 81 E CA 0.963 57.507 56.400 0.240 0.000 0.799 81 E CB -0.281 29.496 29.700 0.130 0.000 0.752 81 E HN 0.495 nan 8.360 nan 0.000 0.449 82 A N 1.616 124.502 122.820 0.110 0.000 1.851 82 A HA -0.216 4.105 4.320 0.001 0.000 0.216 82 A C 2.218 179.867 177.584 0.109 0.000 1.195 82 A CA 1.378 53.467 52.037 0.086 0.000 0.622 82 A CB -0.832 18.207 19.000 0.064 0.000 0.831 82 A HN 0.149 nan 8.150 nan 0.000 0.444 83 I N -0.366 120.283 120.570 0.132 0.000 2.118 83 I HA -0.264 3.907 4.170 0.001 0.000 0.241 83 I C 2.718 179.003 176.117 0.279 0.000 1.070 83 I CA 1.373 62.797 61.300 0.206 0.000 1.327 83 I CB -0.737 37.345 38.000 0.136 0.000 1.034 83 I HN 0.432 nan 8.210 nan 0.000 0.405 84 G N 0.017 108.943 108.800 0.209 0.000 2.422 84 G HA2 -0.251 3.709 3.960 0.001 0.000 0.218 84 G HA3 -0.251 3.709 3.960 0.001 0.000 0.218 84 G C 1.245 176.125 174.900 -0.033 0.000 1.146 84 G CA 0.878 46.090 45.100 0.187 0.000 0.769 84 G HN 0.283 nan 8.290 nan 0.000 0.547 85 D N -0.157 120.225 120.400 -0.030 0.000 2.144 85 D HA -0.081 4.559 4.640 0.001 0.000 0.199 85 D C 2.417 178.669 176.300 -0.081 0.000 0.984 85 D CA 0.645 54.578 54.000 -0.112 0.000 0.834 85 D CB -0.163 40.660 40.800 0.039 0.000 0.955 85 D HN 0.379 nan 8.370 nan 0.000 0.465 86 R N -0.689 119.803 120.500 -0.014 0.000 2.148 86 R HA -0.038 4.302 4.340 0.001 0.000 0.223 86 R C 1.278 177.428 176.300 -0.250 0.000 1.088 86 R CA 0.756 56.789 56.100 -0.112 0.000 0.985 86 R CB -0.175 30.052 30.300 -0.120 0.000 0.880 86 R HN 0.134 nan 8.270 nan 0.000 0.451 87 F N -0.443 119.441 119.950 -0.109 0.000 2.727 87 F HA 0.328 4.855 4.527 0.001 0.000 0.302 87 F C 1.481 177.214 175.800 -0.112 0.000 1.097 87 F CA 0.637 58.571 58.000 -0.110 0.000 1.330 87 F CB 1.161 40.096 39.000 -0.108 0.000 1.084 87 F HN 0.294 nan 8.300 nan 0.000 0.578 88 G N 0.673 109.395 108.800 -0.130 0.000 2.162 88 G HA2 -0.256 3.704 3.960 0.001 0.000 0.260 88 G HA3 -0.256 3.704 3.960 0.001 0.000 0.260 88 G C 0.484 175.141 174.900 -0.405 0.000 0.976 88 G CA 0.023 44.943 45.100 -0.300 0.000 0.655 88 G HN 0.606 nan 8.290 nan 0.000 0.533 89 A N -0.053 122.611 122.820 -0.259 0.000 2.655 89 A HA 0.643 4.964 4.320 0.001 0.000 0.297 89 A C 0.533 178.012 177.584 -0.176 0.000 1.461 89 A CA 0.182 52.201 52.037 -0.030 0.000 1.146 89 A CB -0.463 18.665 19.000 0.212 0.000 1.108 89 A HN 0.539 nan 8.150 nan 0.000 0.550 90 F N 0.824 120.802 119.950 0.046 0.000 2.641 90 F HA 0.265 4.793 4.527 0.000 0.000 0.302 90 F C 1.263 176.978 175.800 -0.142 0.000 1.098 90 F CA 0.235 58.171 58.000 -0.107 0.000 1.318 90 F CB 0.270 39.232 39.000 -0.064 0.000 1.035 90 F HN 0.535 nan 8.300 nan 0.000 0.551 91 R N 0.974 121.544 120.500 0.117 0.000 2.472 91 R HA 0.324 4.664 4.340 0.001 0.000 0.294 91 R C -1.308 175.187 176.300 0.326 0.000 1.243 91 R CA -0.115 56.060 56.100 0.125 0.000 1.023 91 R CB 0.406 30.778 30.300 0.120 0.000 1.157 91 R HN 0.074 nan 8.270 nan 0.000 0.530 92 F N 3.665 123.624 119.950 0.015 0.000 2.399 92 F HA 0.457 4.985 4.527 0.000 0.000 0.328 92 F C -1.396 174.390 175.800 -0.022 0.000 1.084 92 F CA -2.579 55.417 58.000 -0.007 0.000 1.053 92 F CB 1.557 40.551 39.000 -0.010 0.000 1.209 92 F HN 0.283 nan 8.300 nan 0.000 0.502 93 P HA 0.249 nan 4.420 nan 0.000 0.271 93 P C -1.223 176.084 177.300 0.010 0.000 1.216 93 P CA -0.146 62.974 63.100 0.033 0.000 0.776 93 P CB 0.937 32.629 31.700 -0.012 0.000 0.881 94 A N 1.562 124.301 122.820 -0.135 0.000 2.479 94 A HA 0.842 5.162 4.320 0.001 0.000 0.296 94 A C -0.949 176.533 177.584 -0.169 0.000 1.121 94 A CA -0.417 51.563 52.037 -0.096 0.000 0.743 94 A CB 1.364 20.345 19.000 -0.032 0.000 1.323 94 A HN 0.409 nan 8.150 nan 0.000 0.415 95 T N 1.881 116.358 114.554 -0.130 0.000 3.355 95 T HA 0.354 4.705 4.350 0.001 0.000 0.324 95 T C -0.690 173.928 174.700 -0.137 0.000 0.932 95 T CA -0.303 61.705 62.100 -0.153 0.000 1.032 95 T CB 0.234 69.004 68.868 -0.163 0.000 1.027 95 T HN 0.511 nan 8.240 nan 0.000 0.456 96 L N 3.015 124.156 121.223 -0.137 0.000 2.455 96 L HA 0.424 4.764 4.340 0.001 0.000 0.272 96 L C 0.037 176.868 176.870 -0.064 0.000 1.174 96 L CA -0.472 54.294 54.840 -0.124 0.000 0.869 96 L CB 0.450 42.389 42.059 -0.199 0.000 1.130 96 L HN 0.308 nan 8.230 nan 0.000 0.474 97 V N 4.173 123.974 119.914 -0.188 0.000 2.459 97 V HA 0.476 4.596 4.120 0.001 0.000 0.295 97 V C -0.370 175.580 176.094 -0.240 0.000 1.029 97 V CA -0.396 61.822 62.300 -0.137 0.000 0.874 97 V CB 1.505 33.200 31.823 -0.213 0.000 0.985 97 V HN 0.381 nan 8.190 nan 0.000 0.438 98 F N 1.568 121.621 119.950 0.171 0.000 2.563 98 F HA 0.778 5.305 4.527 0.001 0.000 0.316 98 F C 0.355 176.188 175.800 0.053 0.000 1.076 98 F CA -0.477 57.609 58.000 0.143 0.000 0.921 98 F CB 2.669 41.750 39.000 0.136 0.000 1.209 98 F HN 0.338 nan 8.300 nan 0.000 0.462 99 T N 0.325 114.970 114.554 0.151 0.000 2.956 99 T HA 0.489 4.840 4.350 0.001 0.000 0.312 99 T C 0.295 175.018 174.700 0.040 0.000 1.151 99 T CA -0.359 61.734 62.100 -0.012 0.000 1.024 99 T CB 1.695 70.498 68.868 -0.108 0.000 1.140 99 T HN 1.026 nan 8.240 nan 0.000 0.473 100 G N 1.164 109.968 108.800 0.007 0.000 2.380 100 G HA2 -0.038 3.923 3.960 0.001 0.000 0.298 100 G HA3 -0.038 3.923 3.960 0.001 0.000 0.298 100 G C 1.156 176.073 174.900 0.029 0.000 0.989 100 G CA 1.049 46.156 45.100 0.012 0.000 0.836 100 G HN 2.064 nan 8.290 nan 0.000 0.511 101 G N -1.867 106.962 108.800 0.048 0.000 2.136 101 G HA2 -0.289 3.672 3.960 0.001 0.000 0.242 101 G HA3 -0.289 3.672 3.960 0.001 0.000 0.242 101 G C -0.037 174.956 174.900 0.156 0.000 0.989 101 G CA 0.532 45.672 45.100 0.066 0.000 0.682 101 G HN 1.037 nan 8.290 nan 0.000 0.522 102 N N -0.948 117.873 118.700 0.201 0.000 2.269 102 N HA 0.473 5.213 4.740 0.001 0.000 0.304 102 N C -0.793 174.891 175.510 0.290 0.000 1.072 102 N CA -0.790 52.396 53.050 0.226 0.000 0.802 102 N CB 1.677 40.233 38.487 0.114 0.000 1.348 102 N HN 0.228 nan 8.380 nan 0.000 0.484 103 Y N 2.306 122.679 120.300 0.121 0.000 2.425 103 Y HA 0.104 4.655 4.550 0.001 0.000 0.331 103 Y C 0.981 176.781 175.900 -0.166 0.000 1.157 103 Y CA -0.020 57.970 58.100 -0.184 0.000 1.372 103 Y CB 0.554 38.985 38.460 -0.049 0.000 1.253 103 Y HN 0.546 nan 8.280 nan 0.000 0.536 104 R N 3.550 123.651 120.500 -0.665 0.000 2.144 104 R HA 0.436 4.777 4.340 0.001 0.000 0.195 104 R C 0.296 176.144 176.300 -0.754 0.000 1.077 104 R CA 0.645 56.425 56.100 -0.535 0.000 1.120 104 R CB 0.243 30.350 30.300 -0.322 0.000 1.060 104 R HN 0.882 nan 8.270 nan 0.000 0.520 105 G N -0.288 107.960 108.800 -0.921 0.000 2.325 105 G HA2 0.318 4.278 3.960 0.001 0.000 0.295 105 G HA3 0.318 4.278 3.960 0.001 0.000 0.295 105 G C -1.937 172.752 174.900 -0.351 0.000 1.274 105 G CA -0.140 44.561 45.100 -0.666 0.000 0.857 105 G HN 0.053 nan 8.290 nan 0.000 0.499 106 V N 0.463 120.286 119.914 -0.153 0.000 2.623 106 V HA 0.633 4.754 4.120 0.001 0.000 0.304 106 V C -0.672 175.390 176.094 -0.053 0.000 1.054 106 V CA -0.839 61.423 62.300 -0.062 0.000 0.882 106 V CB 1.375 33.221 31.823 0.039 0.000 1.002 106 V HN 0.724 nan 8.190 nan 0.000 0.424 107 L N 8.322 129.505 121.223 -0.066 0.000 2.342 107 L HA 0.432 4.772 4.340 0.001 0.000 0.285 107 L C 0.416 177.309 176.870 0.039 0.000 1.095 107 L CA -0.108 54.718 54.840 -0.023 0.000 0.843 107 L CB 0.141 42.166 42.059 -0.056 0.000 1.201 107 L HN 0.761 nan 8.230 nan 0.000 0.445 108 N N 3.121 121.878 118.700 0.094 0.000 2.443 108 N HA 0.636 5.377 4.740 0.001 0.000 0.295 108 N C 0.135 175.701 175.510 0.093 0.000 1.076 108 N CA 0.074 53.185 53.050 0.102 0.000 0.919 108 N CB 2.332 40.887 38.487 0.113 0.000 1.176 108 N HN 0.637 nan 8.380 nan 0.000 0.487 109 G N 0.322 109.116 108.800 -0.010 0.000 2.756 109 G HA2 -0.151 3.809 3.960 0.001 0.000 0.678 109 G HA3 -0.151 3.809 3.960 0.001 0.000 0.678 109 G C -1.119 173.529 174.900 -0.420 0.000 1.349 109 G CA -0.355 44.627 45.100 -0.197 0.000 0.847 109 G HN 0.891 nan 8.290 nan 0.000 0.548 110 I N 0.884 121.148 120.570 -0.510 0.000 2.433 110 I HA 0.801 4.971 4.170 0.001 0.000 0.292 110 I C -0.022 175.731 176.117 -0.607 0.000 1.001 110 I CA -1.034 59.996 61.300 -0.449 0.000 1.119 110 I CB 1.244 39.114 38.000 -0.216 0.000 1.289 110 I HN 0.784 nan 8.210 nan 0.000 0.438 111 H N 5.031 124.035 119.070 -0.110 0.000 2.907 111 H HA 0.661 5.217 4.556 0.000 0.000 0.361 111 H C -2.519 172.731 175.328 -0.130 0.000 1.194 111 H CA -2.107 53.888 56.048 -0.088 0.000 1.152 111 H CB -0.013 29.711 29.762 -0.063 0.000 1.867 111 H HN 0.345 nan 8.280 nan 0.000 0.561 112 P HA -0.052 nan 4.420 nan 0.000 0.272 112 P C 0.338 177.647 177.300 0.016 0.000 1.254 112 P CA -0.191 62.922 63.100 0.022 0.000 0.795 112 P CB 0.749 32.496 31.700 0.079 0.000 1.022 113 W N 0.284 121.613 121.300 0.048 0.000 2.338 113 W HA -0.196 4.464 4.660 0.000 0.000 0.304 113 W C 2.405 178.939 176.519 0.024 0.000 1.212 113 W CA 1.525 58.891 57.345 0.035 0.000 1.264 113 W CB -0.613 28.864 29.460 0.027 0.000 1.142 113 W HN 0.352 nan 8.180 nan 0.000 0.512 114 A N -0.383 122.598 122.820 0.269 0.000 1.873 114 A HA -0.188 4.132 4.320 0.001 0.000 0.215 114 A C 1.882 179.525 177.584 0.099 0.000 1.186 114 A CA 1.475 53.609 52.037 0.162 0.000 0.616 114 A CB -0.760 18.308 19.000 0.113 0.000 0.823 114 A HN 0.142 nan 8.150 nan 0.000 0.442 115 E N -0.482 119.759 120.200 0.068 0.000 2.209 115 E HA -0.169 4.182 4.350 0.001 0.000 0.196 115 E C 1.909 178.447 176.600 -0.104 0.000 0.993 115 E CA 1.182 57.579 56.400 -0.006 0.000 0.819 115 E CB -0.172 29.544 29.700 0.028 0.000 0.745 115 E HN 0.634 nan 8.360 nan 0.000 0.477 116 L N -0.074 121.121 121.223 -0.047 0.000 2.168 116 L HA 0.086 4.426 4.340 0.001 0.000 0.203 116 L C 2.380 179.257 176.870 0.011 0.000 1.078 116 L CA 0.492 55.276 54.840 -0.094 0.000 0.780 116 L CB -0.077 41.929 42.059 -0.088 0.000 0.939 116 L HN 0.029 nan 8.230 nan 0.000 0.451 117 I N 0.971 121.628 120.570 0.144 0.000 2.286 117 I HA -0.306 3.864 4.170 0.001 0.000 0.248 117 I C 1.944 178.167 176.117 0.178 0.000 1.115 117 I CA 1.724 63.160 61.300 0.226 0.000 1.392 117 I CB -0.225 37.933 38.000 0.262 0.000 1.065 117 I HN 0.593 nan 8.210 nan 0.000 0.418 118 N N 1.026 119.785 118.700 0.098 0.000 2.457 118 N HA -0.070 4.670 4.740 0.001 0.000 0.180 118 N C 0.826 176.353 175.510 0.029 0.000 1.050 118 N CA 0.562 53.656 53.050 0.074 0.000 0.906 118 N CB -0.612 37.900 38.487 0.042 0.000 0.968 118 N HN 0.342 nan 8.380 nan 0.000 0.445 122 G N 0.914 109.721 108.800 0.011 0.000 2.443 122 G HA2 -0.067 3.894 3.960 0.001 0.000 0.219 122 G HA3 -0.067 3.894 3.960 0.001 0.000 0.219 122 G C 1.081 175.944 174.900 -0.061 0.000 1.131 122 G CA 0.813 45.902 45.100 -0.019 0.000 0.775 122 G HN 0.179 nan 8.290 nan 0.000 0.547 123 L N 0.518 121.676 121.223 -0.108 0.000 2.307 123 L HA 0.090 4.431 4.340 0.001 0.000 0.211 123 L C 1.973 178.750 176.870 -0.155 0.000 1.099 123 L CA 0.331 55.076 54.840 -0.159 0.000 0.816 123 L CB 0.226 42.158 42.059 -0.211 0.000 0.952 123 L HN 0.203 nan 8.230 nan 0.000 0.455 124 V N -3.329 116.495 119.914 -0.149 0.000 3.099 124 V HA 0.391 4.512 4.120 0.001 0.000 0.356 124 V C -0.230 175.886 176.094 0.037 0.000 1.364 124 V CA -0.180 62.049 62.300 -0.118 0.000 1.229 124 V CB -0.346 31.298 31.823 -0.298 0.000 1.227 124 V HN 0.334 nan 8.190 nan 0.000 0.493 125 E N 0.000 120.214 120.200 0.024 0.000 2.725 125 E HA 0.000 4.350 4.350 0.001 0.000 0.291 125 E CA 0.000 56.436 56.400 0.059 0.000 0.976 125 E CB 0.000 29.770 29.700 0.116 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440