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 1fwj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 I N 6.604 127.166 120.570 -0.014 0.000 2.439 2 I HA 0.376 4.546 4.170 -0.000 0.000 0.283 2 I C -2.170 173.940 176.117 -0.013 0.000 1.023 2 I CA -1.715 59.575 61.300 -0.017 0.000 1.100 2 I CB 2.452 40.437 38.000 -0.026 0.000 1.238 2 I HN 0.420 nan 8.210 nan 0.000 0.445 3 P HA 0.027 nan 4.420 nan 0.000 0.262 3 P C 0.869 178.164 177.300 -0.007 0.000 1.182 3 P CA 0.695 63.792 63.100 -0.005 0.000 0.761 3 P CB 0.490 32.186 31.700 -0.007 0.000 0.795 4 G N 1.803 110.611 108.800 0.013 0.000 2.187 4 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.261 4 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.261 4 G C 0.187 175.101 174.900 0.023 0.000 1.000 4 G CA 0.397 45.515 45.100 0.030 0.000 0.718 4 G HN 0.729 nan 8.290 nan 0.000 0.519 5 E N -0.256 119.954 120.200 0.017 0.000 2.404 5 E HA 0.394 4.744 4.350 -0.000 0.000 0.261 5 E C -0.124 176.585 176.600 0.182 0.000 1.074 5 E CA -0.545 55.861 56.400 0.010 0.000 0.917 5 E CB 0.657 30.361 29.700 0.008 0.000 0.965 5 E HN 0.488 nan 8.360 nan 0.000 0.433 6 Y N 0.178 120.504 120.300 0.044 0.000 2.376 6 Y HA 0.194 4.744 4.550 -0.000 0.000 0.325 6 Y C 0.346 176.321 175.900 0.124 0.000 1.199 6 Y CA -0.947 57.193 58.100 0.066 0.000 1.206 6 Y CB 1.471 39.960 38.460 0.049 0.000 1.229 6 Y HN 0.656 nan 8.280 nan 0.000 0.480 7 H N 1.922 121.090 119.070 0.164 0.000 2.448 7 H HA 0.341 4.896 4.556 -0.000 0.000 0.237 7 H C -1.623 173.737 175.328 0.052 0.000 1.391 7 H CA -0.589 55.511 56.048 0.086 0.000 1.477 7 H CB 0.425 30.218 29.762 0.053 0.000 1.520 7 H HN 0.386 nan 8.280 nan 0.000 0.502 8 V N 5.143 125.119 119.914 0.103 0.000 2.555 8 V HA -0.015 4.105 4.120 -0.000 0.000 0.286 8 V C 0.421 176.460 176.094 -0.091 0.000 1.044 8 V CA -0.179 62.113 62.300 -0.014 0.000 1.026 8 V CB 0.636 32.493 31.823 0.056 0.000 0.981 8 V HN 0.657 nan 8.190 nan 0.000 0.480 9 K N 7.239 127.549 120.400 -0.149 0.000 2.270 9 K HA 0.467 4.787 4.320 -0.000 0.000 0.276 9 K C -2.234 174.332 176.600 -0.057 0.000 1.023 9 K CA -1.213 54.989 56.287 -0.143 0.000 0.955 9 K CB 0.473 32.884 32.500 -0.147 0.000 0.975 9 K HN 0.497 nan 8.250 nan 0.000 0.471 10 P HA 0.251 nan 4.420 nan 0.000 0.271 10 P C 0.053 177.347 177.300 -0.011 0.000 1.218 10 P CA 0.023 63.120 63.100 -0.006 0.000 0.780 10 P CB 1.060 32.764 31.700 0.008 0.000 0.901 11 G N 1.050 109.848 108.800 -0.004 0.000 2.320 11 G HA2 0.154 4.114 3.960 -0.000 0.000 0.274 11 G HA3 0.154 4.114 3.960 -0.000 0.000 0.274 11 G C -1.987 172.911 174.900 -0.003 0.000 1.324 11 G CA -0.705 44.392 45.100 -0.005 0.000 0.957 11 G HN 0.604 nan 8.290 nan 0.000 0.481 12 Q N -0.990 118.807 119.800 -0.004 0.000 2.456 12 Q HA 0.669 5.009 4.340 -0.000 0.000 0.284 12 Q C -0.982 175.016 176.000 -0.003 0.000 1.061 12 Q CA -1.004 54.798 55.803 -0.002 0.000 0.799 12 Q CB 2.749 31.486 28.738 -0.001 0.000 1.445 12 Q HN 0.499 nan 8.270 nan 0.000 0.411 13 I N 1.244 121.814 120.570 -0.001 0.000 2.404 13 I HA 0.526 4.696 4.170 -0.000 0.000 0.293 13 I C -0.431 175.688 176.117 0.002 0.000 0.992 13 I CA -0.624 60.676 61.300 0.000 0.000 1.149 13 I CB 1.456 39.458 38.000 0.002 0.000 1.315 13 I HN 0.657 nan 8.210 nan 0.000 0.446 14 A N 7.920 130.741 122.820 0.002 0.000 2.289 14 A HA 0.715 5.035 4.320 -0.000 0.000 0.298 14 A C -0.360 177.228 177.584 0.007 0.000 1.208 14 A CA -0.434 51.604 52.037 0.003 0.000 0.845 14 A CB 0.449 19.449 19.000 0.001 0.000 1.125 14 A HN 0.693 nan 8.150 nan 0.000 0.517 15 L N 1.865 123.093 121.223 0.009 0.000 2.334 15 L HA 0.377 4.717 4.340 -0.000 0.000 0.275 15 L C 0.281 177.160 176.870 0.014 0.000 1.036 15 L CA -0.732 54.118 54.840 0.016 0.000 0.807 15 L CB 0.883 42.955 42.059 0.021 0.000 1.231 15 L HN 0.951 nan 8.230 nan 0.000 0.438 16 N N -0.374 118.339 118.700 0.022 0.000 2.725 16 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 16 N C -0.193 175.324 175.510 0.012 0.000 1.031 16 N CA 0.703 53.765 53.050 0.020 0.000 0.720 16 N CB -1.174 37.321 38.487 0.013 0.000 0.930 16 N HN 0.877 nan 8.380 nan 0.000 0.543 17 T N -2.899 111.662 114.554 0.011 0.000 2.918 17 T HA 0.442 4.792 4.350 -0.000 0.000 0.302 17 T C 1.495 176.200 174.700 0.008 0.000 1.045 17 T CA 0.076 62.180 62.100 0.008 0.000 1.114 17 T CB 1.678 70.549 68.868 0.006 0.000 0.965 17 T HN 0.858 nan 8.240 nan 0.000 0.540 18 G N 1.898 110.702 108.800 0.007 0.000 2.147 18 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 18 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 18 G C 0.022 174.926 174.900 0.007 0.000 1.005 18 G CA 0.115 45.219 45.100 0.007 0.000 0.713 18 G HN 0.968 nan 8.290 nan 0.000 0.515 19 R N -0.329 120.176 120.500 0.008 0.000 2.740 19 R HA 0.723 5.063 4.340 -0.000 0.000 0.282 19 R C 0.462 176.774 176.300 0.019 0.000 0.969 19 R CA -0.261 55.842 56.100 0.006 0.000 0.918 19 R CB 1.619 31.919 30.300 -0.001 0.000 1.175 19 R HN 0.572 nan 8.270 nan 0.000 0.464 20 A N 1.484 124.319 122.820 0.024 0.000 2.511 20 A HA 0.310 4.630 4.320 -0.000 0.000 0.242 20 A C 0.203 177.887 177.584 0.167 0.000 1.069 20 A CA 0.253 52.337 52.037 0.079 0.000 0.763 20 A CB -0.002 19.049 19.000 0.086 0.000 1.001 20 A HN 0.753 nan 8.150 nan 0.000 0.498 21 T N -1.439 113.206 114.554 0.151 0.000 2.901 21 T HA 0.717 5.067 4.350 -0.000 0.000 0.293 21 T C -0.384 174.317 174.700 0.002 0.000 1.084 21 T CA -0.204 61.969 62.100 0.122 0.000 1.008 21 T CB 0.998 69.881 68.868 0.026 0.000 1.170 21 T HN 2.022 nan 8.240 nan 0.000 0.509 22 C N 0.175 119.387 119.300 -0.147 0.000 3.239 22 C HA 0.825 5.285 4.460 -0.000 0.000 0.329 22 C C -0.922 173.930 174.990 -0.230 0.000 1.252 22 C CA -1.139 57.746 59.018 -0.222 0.000 1.323 22 C CB 0.993 28.506 27.740 -0.379 0.000 1.663 22 C HN 1.207 nan 8.230 nan 0.000 0.487 23 R N 1.537 121.935 120.500 -0.170 0.000 2.540 23 R HA 0.877 5.217 4.340 -0.000 0.000 0.287 23 R C -1.215 174.999 176.300 -0.145 0.000 0.980 23 R CA -0.602 55.406 56.100 -0.153 0.000 0.966 23 R CB 1.986 32.227 30.300 -0.099 0.000 1.106 23 R HN 0.667 nan 8.270 nan 0.000 0.480 24 V N 2.342 122.168 119.914 -0.147 0.000 2.808 24 V HA 0.227 4.347 4.120 -0.000 0.000 0.308 24 V C -0.375 175.695 176.094 -0.039 0.000 1.099 24 V CA -0.946 61.301 62.300 -0.088 0.000 0.920 24 V CB 2.506 34.256 31.823 -0.121 0.000 1.014 24 V HN 0.457 nan 8.190 nan 0.000 0.425 25 V N 5.016 124.946 119.914 0.026 0.000 2.461 25 V HA 0.475 4.595 4.120 -0.000 0.000 0.275 25 V C -0.144 176.020 176.094 0.116 0.000 1.047 25 V CA -0.203 62.133 62.300 0.061 0.000 0.955 25 V CB 1.551 33.410 31.823 0.061 0.000 0.988 25 V HN 0.615 nan 8.190 nan 0.000 0.471 26 V N 4.605 124.603 119.914 0.140 0.000 2.604 26 V HA 0.548 4.668 4.120 -0.000 0.000 0.305 26 V C -0.304 175.904 176.094 0.189 0.000 1.043 26 V CA -0.700 61.692 62.300 0.153 0.000 0.888 26 V CB 1.980 33.822 31.823 0.031 0.000 0.995 26 V HN 0.928 nan 8.190 nan 0.000 0.429 27 E N 2.817 123.120 120.200 0.171 0.000 2.234 27 E HA 0.352 4.702 4.350 -0.000 0.000 0.266 27 E C -1.052 175.672 176.600 0.208 0.000 0.877 27 E CA -0.781 55.746 56.400 0.211 0.000 0.758 27 E CB 1.562 31.424 29.700 0.270 0.000 1.170 27 E HN 0.683 nan 8.360 nan 0.000 0.415 28 N N 2.517 121.314 118.700 0.162 0.000 2.402 28 N HA 0.063 4.803 4.740 -0.000 0.000 0.252 28 N C -0.395 175.197 175.510 0.136 0.000 1.118 28 N CA 0.251 53.369 53.050 0.114 0.000 0.945 28 N CB 0.454 39.010 38.487 0.116 0.000 1.147 28 N HN 0.509 nan 8.380 nan 0.000 0.495 29 H N 0.834 119.901 119.070 -0.005 0.000 2.539 29 H HA 0.313 4.869 4.556 -0.000 0.000 0.269 29 H C 1.122 176.448 175.328 -0.003 0.000 0.980 29 H CA 0.242 56.290 56.048 -0.001 0.000 1.152 29 H CB 0.254 30.010 29.762 -0.010 0.000 1.407 29 H HN 0.559 nan 8.280 nan 0.000 0.564 30 G N 0.018 108.873 108.800 0.091 0.000 2.580 30 G HA2 0.109 4.069 3.960 -0.000 0.000 0.278 30 G HA3 0.109 4.069 3.960 -0.000 0.000 0.278 30 G C 0.273 175.191 174.900 0.030 0.000 1.212 30 G CA -0.145 44.984 45.100 0.049 0.000 0.939 30 G HN 0.373 nan 8.290 nan 0.000 0.513 31 D N -1.827 118.587 120.400 0.022 0.000 2.369 31 D HA 0.094 4.734 4.640 -0.000 0.000 0.211 31 D C 0.803 177.114 176.300 0.018 0.000 1.077 31 D CA -0.092 53.918 54.000 0.016 0.000 0.842 31 D CB 0.375 41.181 40.800 0.012 0.000 0.947 31 D HN 0.235 nan 8.370 nan 0.000 0.509 32 R N 0.637 121.151 120.500 0.023 0.000 2.744 32 R HA 0.488 4.827 4.340 -0.000 0.000 0.279 32 R C -2.619 173.702 176.300 0.035 0.000 0.977 32 R CA -1.950 54.164 56.100 0.024 0.000 0.906 32 R CB 2.065 32.377 30.300 0.019 0.000 1.197 32 R HN -0.033 nan 8.270 nan 0.000 0.463 33 P HA 0.097 nan 4.420 nan 0.000 0.269 33 P C -0.712 176.624 177.300 0.061 0.000 1.209 33 P CA 0.302 63.438 63.100 0.060 0.000 0.776 33 P CB 0.877 32.606 31.700 0.050 0.000 0.876 34 I N 1.583 122.214 120.570 0.101 0.000 2.499 34 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 34 I C 0.051 176.268 176.117 0.167 0.000 1.048 34 I CA -0.644 60.706 61.300 0.084 0.000 1.062 34 I CB 2.318 40.331 38.000 0.022 0.000 1.238 34 I HN 0.307 nan 8.210 nan 0.000 0.426 35 Q N 5.312 125.172 119.800 0.101 0.000 2.331 35 Q HA 0.638 4.978 4.340 -0.000 0.000 0.267 35 Q C -1.756 174.292 176.000 0.081 0.000 1.006 35 Q CA -0.610 55.265 55.803 0.121 0.000 0.818 35 Q CB 2.374 31.154 28.738 0.071 0.000 1.276 35 Q HN 0.517 nan 8.270 nan 0.000 0.450 36 V N 3.046 123.051 119.914 0.150 0.000 2.513 36 V HA 0.661 4.781 4.120 -0.000 0.000 0.299 36 V C 0.581 176.770 176.094 0.158 0.000 1.035 36 V CA -0.530 61.833 62.300 0.106 0.000 0.889 36 V CB 1.591 33.535 31.823 0.202 0.000 0.988 36 V HN 0.901 nan 8.190 nan 0.000 0.440 37 G N 1.898 110.799 108.800 0.169 0.000 2.537 37 G HA2 0.376 4.336 3.960 -0.000 0.000 0.273 37 G HA3 0.376 4.336 3.960 -0.000 0.000 0.273 37 G C 1.128 176.197 174.900 0.281 0.000 1.189 37 G CA 0.318 45.556 45.100 0.231 0.000 0.881 37 G HN 0.922 nan 8.290 nan 0.000 0.535 38 S N -0.287 115.570 115.700 0.262 0.000 2.383 38 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 38 S C 1.550 176.246 174.600 0.159 0.000 1.030 38 S CA 1.690 60.019 58.200 0.215 0.000 1.002 38 S CB -0.345 63.011 63.200 0.261 0.000 0.829 38 S HN 0.617 nan 8.310 nan 0.000 0.467 39 H N -0.876 118.369 119.070 0.293 0.000 2.520 39 H HA 0.414 4.970 4.556 -0.000 0.000 0.284 39 H C -0.389 175.253 175.328 0.522 0.000 1.037 39 H CA -0.732 55.547 56.048 0.385 0.000 1.168 39 H CB -0.226 29.729 29.762 0.322 0.000 1.497 39 H HN 0.537 nan 8.280 nan 0.000 0.547 40 Y N 1.433 121.988 120.300 0.425 0.000 2.346 40 Y HA 0.023 4.573 4.550 -0.000 0.000 0.330 40 Y C 0.711 176.749 175.900 0.230 0.000 1.178 40 Y CA -0.360 58.002 58.100 0.438 0.000 1.331 40 Y CB 0.340 39.009 38.460 0.349 0.000 1.253 40 Y HN 0.275 nan 8.280 nan 0.000 0.529 41 H N 7.376 126.063 119.070 -0.638 0.000 3.160 41 H HA -0.070 4.486 4.556 -0.000 0.000 0.257 41 H C 0.524 175.804 175.328 -0.079 0.000 1.140 41 H CA 0.038 55.761 56.048 -0.541 0.000 1.492 41 H CB 0.097 29.123 29.762 -1.226 0.000 1.529 41 H HN 0.952 nan 8.280 nan 0.000 0.490 42 F N 4.363 124.210 119.950 -0.171 0.000 2.115 42 F HA -0.283 4.244 4.527 -0.000 0.000 0.300 42 F C 2.410 178.185 175.800 -0.042 0.000 1.092 42 F CA 1.747 59.706 58.000 -0.068 0.000 1.245 42 F CB -0.320 38.599 39.000 -0.135 0.000 0.995 42 F HN 0.721 nan 8.300 nan 0.000 0.481 43 A N -0.831 121.816 122.820 -0.287 0.000 2.125 43 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 43 A C 1.691 179.142 177.584 -0.222 0.000 1.156 43 A CA 1.675 53.577 52.037 -0.226 0.000 0.671 43 A CB -0.644 18.158 19.000 -0.330 0.000 0.794 43 A HN 0.565 nan 8.150 nan 0.000 0.459 44 E N -0.037 120.025 120.200 -0.230 0.000 2.569 44 E HA 0.191 4.541 4.350 -0.000 0.000 0.205 44 E C 0.277 177.024 176.600 0.244 0.000 1.006 44 E CA -0.161 56.262 56.400 0.039 0.000 0.985 44 E CB 0.447 30.229 29.700 0.137 0.000 1.060 44 E HN 0.562 nan 8.360 nan 0.000 0.460 45 V N -0.775 119.206 119.914 0.113 0.000 3.611 45 V HA 0.092 4.212 4.120 -0.000 0.000 0.296 45 V C 0.732 176.791 176.094 -0.057 0.000 1.091 45 V CA -1.070 61.206 62.300 -0.041 0.000 1.103 45 V CB 0.457 32.034 31.823 -0.410 0.000 1.157 45 V HN 0.103 nan 8.190 nan 0.000 0.471 46 N N 1.746 120.372 118.700 -0.122 0.000 2.294 46 N HA 0.041 4.781 4.740 -0.000 0.000 0.263 46 N C -1.683 173.778 175.510 -0.083 0.000 1.281 46 N CA -0.806 52.196 53.050 -0.080 0.000 0.846 46 N CB 0.940 39.370 38.487 -0.095 0.000 1.061 46 N HN 0.502 nan 8.380 nan 0.000 0.478 47 P HA -0.084 nan 4.420 nan 0.000 0.223 47 P C 0.516 177.762 177.300 -0.090 0.000 1.144 47 P CA 1.088 64.137 63.100 -0.086 0.000 0.783 47 P CB 0.150 31.815 31.700 -0.059 0.000 0.771 48 A N -1.156 121.627 122.820 -0.061 0.000 2.119 48 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 48 A C 1.033 178.598 177.584 -0.032 0.000 1.153 48 A CA 0.459 52.477 52.037 -0.031 0.000 0.692 48 A CB -0.885 18.114 19.000 -0.002 0.000 0.799 48 A HN 0.141 nan 8.150 nan 0.000 0.458 49 L N 0.982 122.162 121.223 -0.072 0.000 2.315 49 L HA 0.195 4.535 4.340 -0.000 0.000 0.283 49 L C 0.372 177.246 176.870 0.007 0.000 1.089 49 L CA -0.201 54.607 54.840 -0.054 0.000 0.833 49 L CB 0.855 42.817 42.059 -0.162 0.000 1.170 49 L HN 0.200 nan 8.230 nan 0.000 0.442 50 K N 5.551 125.952 120.400 0.003 0.000 2.211 50 K HA 0.601 4.920 4.320 -0.000 0.000 0.275 50 K C -1.001 175.685 176.600 0.142 0.000 1.024 50 K CA -0.324 55.903 56.287 -0.100 0.000 0.887 50 K CB 0.827 33.122 32.500 -0.341 0.000 1.084 50 K HN 0.446 nan 8.250 nan 0.000 0.463 51 F N -0.202 119.690 119.950 -0.098 0.000 3.031 51 F HA 0.183 4.710 4.527 -0.000 0.000 0.326 51 F C -1.346 174.426 175.800 -0.046 0.000 1.143 51 F CA -1.393 56.582 58.000 -0.042 0.000 0.871 51 F CB 0.532 39.540 39.000 0.013 0.000 1.377 51 F HN 0.285 nan 8.300 nan 0.000 0.462 52 D N 1.767 122.248 120.400 0.135 0.000 2.416 52 D HA 0.205 4.845 4.640 -0.000 0.000 0.240 52 D C 1.057 177.350 176.300 -0.011 0.000 1.250 52 D CA -0.029 53.974 54.000 0.005 0.000 0.967 52 D CB 0.621 41.457 40.800 0.061 0.000 1.059 52 D HN 0.499 nan 8.370 nan 0.000 0.512 53 R N 2.637 122.935 120.500 -0.336 0.000 2.152 53 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 53 R C 1.796 178.069 176.300 -0.046 0.000 1.117 53 R CA 0.578 56.501 56.100 -0.295 0.000 0.981 53 R CB -0.434 29.618 30.300 -0.412 0.000 0.870 53 R HN 0.579 nan 8.270 nan 0.000 0.451 54 Q N 0.899 120.673 119.800 -0.044 0.000 2.124 54 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 54 Q C 2.050 178.075 176.000 0.041 0.000 0.977 54 Q CA 1.724 57.528 55.803 0.002 0.000 0.850 54 Q CB 0.118 28.849 28.738 -0.012 0.000 0.901 54 Q HN 0.218 nan 8.270 nan 0.000 0.429 55 Q N -0.178 119.643 119.800 0.036 0.000 2.137 55 Q HA 0.006 4.346 4.340 -0.000 0.000 0.198 55 Q C 1.312 177.296 176.000 -0.027 0.000 0.960 55 Q CA 1.485 57.289 55.803 0.001 0.000 0.847 55 Q CB -0.220 28.499 28.738 -0.033 0.000 0.915 55 Q HN 0.370 nan 8.270 nan 0.000 0.448 56 A N -0.094 122.775 122.820 0.082 0.000 2.276 56 A HA 0.514 4.834 4.320 -0.000 0.000 0.212 56 A C 0.720 178.446 177.584 0.237 0.000 1.230 56 A CA 0.393 52.507 52.037 0.128 0.000 0.844 56 A CB -0.752 18.480 19.000 0.387 0.000 0.860 56 A HN 0.403 nan 8.150 nan 0.000 0.486 57 A N -0.315 122.656 122.820 0.251 0.000 2.444 57 A HA 0.467 4.787 4.320 -0.000 0.000 0.273 57 A C 1.486 179.283 177.584 0.356 0.000 1.136 57 A CA 0.476 52.688 52.037 0.291 0.000 0.799 57 A CB -0.877 18.243 19.000 0.199 0.000 1.081 57 A HN 1.885 nan 8.150 nan 0.000 0.509 58 G N 1.189 110.246 108.800 0.429 0.000 2.132 58 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.234 58 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.234 58 G C -0.167 174.567 174.900 -0.277 0.000 0.989 58 G CA 0.592 45.780 45.100 0.147 0.000 0.676 58 G HN 0.767 nan 8.290 nan 0.000 0.522 59 Y N -0.147 120.003 120.300 -0.251 0.000 2.587 59 Y HA 0.792 5.342 4.550 -0.000 0.000 0.337 59 Y C 0.820 176.357 175.900 -0.605 0.000 1.065 59 Y CA -0.649 57.193 58.100 -0.431 0.000 1.126 59 Y CB 1.553 39.882 38.460 -0.218 0.000 1.279 59 Y HN 0.471 nan 8.280 nan 0.000 0.489 60 R N 0.279 120.553 120.500 -0.376 0.000 2.817 60 R HA 0.674 5.014 4.340 -0.000 0.000 0.268 60 R C -1.974 174.212 176.300 -0.190 0.000 1.027 60 R CA -1.090 54.849 56.100 -0.268 0.000 0.928 60 R CB 0.998 31.099 30.300 -0.333 0.000 1.228 60 R HN 0.558 nan 8.270 nan 0.000 0.469 61 L N 1.709 122.853 121.223 -0.131 0.000 2.455 61 L HA 0.102 4.442 4.340 -0.000 0.000 0.272 61 L C 0.460 177.254 176.870 -0.127 0.000 1.174 61 L CA -0.247 54.492 54.840 -0.168 0.000 0.869 61 L CB 0.344 42.359 42.059 -0.072 0.000 1.130 61 L HN 0.643 nan 8.230 nan 0.000 0.474 62 N N 5.758 124.382 118.700 -0.126 0.000 3.303 62 N HA 0.199 4.939 4.740 -0.000 0.000 0.304 62 N C -0.772 174.705 175.510 -0.055 0.000 1.302 62 N CA -0.123 52.879 53.050 -0.081 0.000 1.213 62 N CB -0.329 38.115 38.487 -0.071 0.000 1.481 62 N HN 0.498 nan 8.380 nan 0.000 0.546 63 I N -2.398 118.150 120.570 -0.035 0.000 3.002 63 I HA 0.698 4.868 4.170 -0.000 0.000 0.310 63 I C -2.414 173.720 176.117 0.028 0.000 1.087 63 I CA -2.605 58.691 61.300 -0.007 0.000 1.017 63 I CB 1.892 39.892 38.000 -0.001 0.000 1.226 63 I HN -0.102 nan 8.210 nan 0.000 0.443 64 P HA 0.044 nan 4.420 nan 0.000 0.266 64 P C -0.206 177.158 177.300 0.107 0.000 1.195 64 P CA -0.001 63.137 63.100 0.063 0.000 0.768 64 P CB 0.451 32.179 31.700 0.047 0.000 0.838 65 A N 2.608 125.518 122.820 0.151 0.000 2.566 65 A HA 0.359 4.679 4.320 -0.000 0.000 0.245 65 A C 1.560 179.228 177.584 0.140 0.000 1.056 65 A CA 0.862 53.028 52.037 0.215 0.000 0.757 65 A CB -1.410 17.699 19.000 0.182 0.000 0.979 65 A HN 0.935 nan 8.150 nan 0.000 0.508 66 G N 1.762 110.660 108.800 0.163 0.000 2.195 66 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.246 66 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.246 66 G C 0.620 175.582 174.900 0.103 0.000 0.984 66 G CA 1.063 46.231 45.100 0.114 0.000 0.633 66 G HN 2.061 nan 8.290 nan 0.000 0.525 67 T N -1.732 112.884 114.554 0.104 0.000 2.884 67 T HA 0.940 5.290 4.350 -0.000 0.000 0.277 67 T C 0.214 174.966 174.700 0.087 0.000 0.976 67 T CA 0.583 62.729 62.100 0.076 0.000 0.956 67 T CB 2.243 71.143 68.868 0.053 0.000 1.113 67 T HN 1.919 nan 8.240 nan 0.000 0.554 68 A N -0.286 122.571 122.820 0.062 0.000 2.593 68 A HA 0.721 5.041 4.320 -0.000 0.000 0.290 68 A C -1.339 176.261 177.584 0.028 0.000 1.126 68 A CA -0.844 51.235 52.037 0.069 0.000 0.695 68 A CB 1.537 20.583 19.000 0.076 0.000 1.290 68 A HN 0.887 nan 8.150 nan 0.000 0.414 69 V N 1.149 121.086 119.914 0.039 0.000 2.444 69 V HA 0.564 4.684 4.120 -0.000 0.000 0.294 69 V C 0.123 176.169 176.094 -0.079 0.000 1.022 69 V CA -0.523 61.732 62.300 -0.075 0.000 0.850 69 V CB 1.455 33.221 31.823 -0.096 0.000 0.992 69 V HN 0.945 nan 8.190 nan 0.000 0.426 70 R N 3.903 124.297 120.500 -0.178 0.000 2.428 70 R HA 0.642 4.982 4.340 -0.000 0.000 0.294 70 R C -1.708 174.426 176.300 -0.276 0.000 1.000 70 R CA -0.371 55.679 56.100 -0.084 0.000 0.960 70 R CB 1.033 31.308 30.300 -0.041 0.000 1.076 70 R HN 0.523 nan 8.270 nan 0.000 0.475 71 F N 2.858 122.814 119.950 0.011 0.000 2.500 71 F HA 0.292 4.819 4.527 -0.000 0.000 0.349 71 F C 0.098 175.904 175.800 0.010 0.000 1.127 71 F CA -0.906 57.103 58.000 0.014 0.000 0.998 71 F CB 1.601 40.614 39.000 0.023 0.000 1.237 71 F HN 0.362 nan 8.300 nan 0.000 0.439 72 E N 3.226 123.506 120.200 0.133 0.000 2.392 72 E HA 0.196 4.546 4.350 -0.000 0.000 0.256 72 E C -2.381 174.276 176.600 0.095 0.000 1.145 72 E CA -1.984 54.468 56.400 0.086 0.000 0.929 72 E CB 0.342 30.066 29.700 0.040 0.000 0.998 72 E HN 0.202 nan 8.360 nan 0.000 0.442 73 P HA -0.004 nan 4.420 nan 0.000 0.263 73 P C 0.594 177.911 177.300 0.027 0.000 1.195 73 P CA 1.203 64.329 63.100 0.043 0.000 0.762 73 P CB 0.313 32.027 31.700 0.024 0.000 0.799 74 G N 1.793 110.600 108.800 0.012 0.000 2.205 74 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.261 74 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.261 74 G C 0.303 175.214 174.900 0.018 0.000 0.980 74 G CA -0.114 44.971 45.100 -0.026 0.000 0.632 74 G HN 0.633 nan 8.290 nan 0.000 0.533 75 Q N 0.525 120.372 119.800 0.078 0.000 2.332 75 Q HA 0.514 4.854 4.340 -0.000 0.000 0.263 75 Q C 0.087 176.191 176.000 0.173 0.000 0.979 75 Q CA 0.142 56.013 55.803 0.112 0.000 0.885 75 Q CB 0.398 29.212 28.738 0.127 0.000 1.218 75 Q HN 0.394 nan 8.270 nan 0.000 0.405 76 K N 2.937 123.416 120.400 0.131 0.000 2.324 76 K HA 0.542 4.862 4.320 -0.000 0.000 0.253 76 K C -1.511 175.165 176.600 0.126 0.000 0.932 76 K CA -0.734 55.642 56.287 0.148 0.000 0.799 76 K CB 1.106 33.662 32.500 0.093 0.000 1.154 76 K HN 0.771 nan 8.250 nan 0.000 0.425 77 R N 1.101 121.698 120.500 0.162 0.000 2.687 77 R HA 0.210 4.550 4.340 -0.000 0.000 0.265 77 R C -1.730 174.625 176.300 0.092 0.000 1.048 77 R CA -1.054 55.099 56.100 0.088 0.000 0.884 77 R CB 1.007 31.313 30.300 0.009 0.000 1.258 77 R HN 0.522 nan 8.270 nan 0.000 0.469 78 E N 2.305 122.520 120.200 0.025 0.000 2.200 78 E HA 0.416 4.766 4.350 -0.000 0.000 0.283 78 E C -0.592 175.981 176.600 -0.044 0.000 1.015 78 E CA -0.909 55.488 56.400 -0.005 0.000 0.819 78 E CB 1.601 31.289 29.700 -0.020 0.000 1.081 78 E HN 0.500 nan 8.360 nan 0.000 0.397 79 V N 0.991 120.854 119.914 -0.085 0.000 2.960 79 V HA 0.583 4.703 4.120 -0.000 0.000 0.315 79 V C -0.540 175.429 176.094 -0.209 0.000 1.087 79 V CA -0.952 61.257 62.300 -0.151 0.000 0.982 79 V CB 1.756 33.459 31.823 -0.200 0.000 1.039 79 V HN 0.803 nan 8.190 nan 0.000 0.437 80 E N 1.646 121.723 120.200 -0.205 0.000 2.166 80 E HA 0.612 4.962 4.350 -0.000 0.000 0.275 80 E C -1.737 174.717 176.600 -0.244 0.000 0.941 80 E CA -0.785 55.498 56.400 -0.195 0.000 0.784 80 E CB 1.745 31.371 29.700 -0.124 0.000 1.115 80 E HN 0.655 nan 8.360 nan 0.000 0.399 81 L N 3.597 124.667 121.223 -0.255 0.000 2.330 81 L HA 0.562 4.902 4.340 -0.000 0.000 0.271 81 L C -0.681 176.194 176.870 0.009 0.000 1.013 81 L CA -0.903 53.809 54.840 -0.213 0.000 0.816 81 L CB 1.702 43.553 42.059 -0.348 0.000 1.287 81 L HN 0.418 nan 8.230 nan 0.000 0.435 82 V N 1.364 121.333 119.914 0.093 0.000 2.709 82 V HA 0.845 4.965 4.120 -0.000 0.000 0.308 82 V C -0.323 175.752 176.094 -0.032 0.000 1.062 82 V CA -0.729 61.628 62.300 0.095 0.000 0.901 82 V CB 1.947 33.762 31.823 -0.014 0.000 1.003 82 V HN 0.932 nan 8.190 nan 0.000 0.425 83 A N 5.655 128.319 122.820 -0.260 0.000 2.462 83 A HA 0.591 4.911 4.320 -0.000 0.000 0.243 83 A C -0.266 177.173 177.584 -0.242 0.000 1.076 83 A CA -0.058 51.592 52.037 -0.645 0.000 0.773 83 A CB -0.082 18.494 19.000 -0.706 0.000 1.010 83 A HN 0.677 nan 8.150 nan 0.000 0.493 84 F N 0.597 120.408 119.950 -0.232 0.000 2.545 84 F HA 0.378 4.905 4.527 -0.000 0.000 0.348 84 F C 1.031 176.773 175.800 -0.098 0.000 1.163 84 F CA 0.764 58.697 58.000 -0.112 0.000 1.331 84 F CB 0.577 39.525 39.000 -0.086 0.000 1.138 84 F HN 0.785 nan 8.300 nan 0.000 0.602 85 A N 0.985 123.904 122.820 0.164 0.000 3.969 85 A HA 0.841 5.161 4.320 -0.000 0.000 0.168 85 A C 0.866 178.453 177.584 0.005 0.000 0.806 85 A CA -0.069 52.001 52.037 0.055 0.000 0.871 85 A CB -0.193 18.830 19.000 0.038 0.000 1.498 85 A HN 1.448 nan 8.150 nan 0.000 0.779 86 G N -0.736 108.038 108.800 -0.044 0.000 2.591 86 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.298 86 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.298 86 G C 0.529 175.352 174.900 -0.130 0.000 1.195 86 G CA 1.203 46.212 45.100 -0.150 0.000 0.989 86 G HN 1.140 nan 8.290 nan 0.000 0.551 87 H N 1.387 120.455 119.070 -0.003 0.000 2.548 87 H HA 0.329 4.885 4.556 -0.000 0.000 0.265 87 H C 1.332 176.659 175.328 -0.001 0.000 0.969 87 H CA 0.280 56.330 56.048 0.005 0.000 1.155 87 H CB 0.162 29.935 29.762 0.019 0.000 1.394 87 H HN 0.513 nan 8.280 nan 0.000 0.570 88 R N -0.026 120.520 120.500 0.078 0.000 3.336 88 R HA -0.142 4.198 4.340 -0.000 0.000 0.260 88 R C -0.961 175.349 176.300 0.017 0.000 1.032 88 R CA 0.294 56.419 56.100 0.042 0.000 0.693 88 R CB -1.645 28.684 30.300 0.049 0.000 1.134 88 R HN 0.321 nan 8.270 nan 0.000 0.433 89 A N 0.438 123.266 122.820 0.013 0.000 2.304 89 A HA 0.595 4.915 4.320 -0.000 0.000 0.314 89 A C 0.071 177.592 177.584 -0.104 0.000 1.187 89 A CA -0.508 51.518 52.037 -0.018 0.000 0.810 89 A CB 1.468 20.576 19.000 0.179 0.000 1.183 89 A HN 0.066 nan 8.150 nan 0.000 0.487 90 V N 3.151 122.896 119.914 -0.282 0.000 2.370 90 V HA 0.489 4.609 4.120 -0.000 0.000 0.279 90 V C -0.909 174.970 176.094 -0.357 0.000 1.029 90 V CA 0.025 62.181 62.300 -0.240 0.000 0.870 90 V CB 0.258 31.867 31.823 -0.357 0.000 0.984 90 V HN 0.711 nan 8.190 nan 0.000 0.451 91 F N 3.074 123.065 119.950 0.068 0.000 2.529 91 F HA 0.832 5.359 4.527 -0.000 0.000 0.320 91 F C 0.761 176.504 175.800 -0.095 0.000 1.118 91 F CA 0.563 58.567 58.000 0.007 0.000 0.915 91 F CB 2.179 41.153 39.000 -0.043 0.000 1.161 91 F HN 0.832 nan 8.300 nan 0.000 0.445 92 G N 2.141 110.992 108.800 0.084 0.000 2.443 92 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.209 92 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.209 92 G C -0.045 174.819 174.900 -0.059 0.000 1.176 92 G CA -0.201 44.806 45.100 -0.156 0.000 1.074 92 G HN 0.839 nan 8.290 nan 0.000 0.577 93 F N -1.202 118.757 119.950 0.016 0.000 2.426 93 F HA -0.295 4.232 4.527 -0.000 0.000 0.283 93 F C 2.230 178.087 175.800 0.096 0.000 1.467 93 F CA 2.208 60.213 58.000 0.010 0.000 1.793 93 F CB -1.011 37.917 39.000 -0.119 0.000 1.994 93 F HN 0.550 nan 8.300 nan 0.000 0.187 94 R N 1.514 122.212 120.500 0.330 0.000 2.359 94 R HA 0.385 4.725 4.340 -0.000 0.000 0.231 94 R C 1.036 177.423 176.300 0.146 0.000 0.913 94 R CA 0.585 56.806 56.100 0.201 0.000 1.075 94 R CB 0.290 30.697 30.300 0.178 0.000 1.087 94 R HN 0.910 nan 8.270 nan 0.000 0.515 95 G N 1.809 110.706 108.800 0.161 0.000 2.221 95 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.265 95 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.265 95 G C 0.392 175.343 174.900 0.085 0.000 1.041 95 G CA 0.367 45.534 45.100 0.110 0.000 0.807 95 G HN 0.467 nan 8.290 nan 0.000 0.502 96 E N -1.359 118.904 120.200 0.105 0.000 2.318 96 E HA 0.183 4.533 4.350 -0.000 0.000 0.193 96 E C 2.370 178.995 176.600 0.042 0.000 0.998 96 E CA 0.950 57.394 56.400 0.073 0.000 0.859 96 E CB 0.437 30.189 29.700 0.087 0.000 0.812 96 E HN 0.768 nan 8.360 nan 0.000 0.492 97 V N -1.131 118.793 119.914 0.017 0.000 2.950 97 V HA 0.036 4.155 4.120 -0.000 0.000 0.231 97 V C 0.339 176.334 176.094 -0.164 0.000 1.205 97 V CA 0.071 62.333 62.300 -0.064 0.000 1.239 97 V CB 0.442 32.211 31.823 -0.089 0.000 1.050 97 V HN 0.137 nan 8.190 nan 0.000 0.498 98 M N 1.185 120.632 119.600 -0.256 0.000 2.206 98 M HA -0.089 4.391 4.480 -0.000 0.000 0.197 98 M C 0.343 176.173 176.300 -0.784 0.000 0.375 98 M CA 1.342 56.369 55.300 -0.456 0.000 0.410 98 M CB -2.903 29.654 32.600 -0.073 0.000 1.204 98 M HN 1.048 nan 8.290 nan 0.000 0.932 99 G N -0.606 107.593 108.800 -1.002 0.000 2.321 99 G HA2 0.531 4.491 3.960 -0.000 0.000 0.296 99 G HA3 0.531 4.491 3.960 -0.000 0.000 0.296 99 G C -3.339 171.326 174.900 -0.392 0.000 1.287 99 G CA -0.784 43.926 45.100 -0.650 0.000 0.846 99 G HN 0.118 nan 8.290 nan 0.000 0.508 100 P HA 0.526 nan 4.420 nan 0.000 0.271 100 P C -0.131 177.126 177.300 -0.072 0.000 1.218 100 P CA 0.448 63.502 63.100 -0.078 0.000 0.780 100 P CB 1.918 33.604 31.700 -0.024 0.000 0.901 101 L N 0.000 121.199 121.223 -0.041 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 101 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502