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 1pyo_1_C DATA FIRST_RESID 8 DATA SEQUENCE CLQVKPCTPE FYQTHFQLAY RLQSRPRGLA LVLSNVHFTG EKELEFRSGG DATA SEQUENCE DVDHSTLVTL FKLLGYDVHV LCDQTAQEMQ EKLQNFAQLP AHRVTDSCIV DATA SEQUENCE ALLSHGVEGA IYGVDGKLLQ LQEVFQLFDN ANCPSLQNKP KMFFIQACRG DATA SEQUENCE DETDRGVDQQ D 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 8 C HA 0.000 nan 4.460 nan 0.000 0.325 8 C C 0.000 174.968 174.990 -0.036 0.000 1.270 8 C CA 0.000 59.000 59.018 -0.030 0.000 1.963 8 C CB 0.000 27.721 27.740 -0.032 0.000 2.134 9 L N 2.561 123.758 121.223 -0.044 0.000 2.350 9 L HA 0.580 4.920 4.340 0.001 0.000 0.275 9 L C -0.195 176.653 176.870 -0.037 0.000 1.099 9 L CA 0.623 55.433 54.840 -0.049 0.000 0.808 9 L CB 1.155 43.172 42.059 -0.070 0.000 1.149 9 L HN 0.486 nan 8.230 nan 0.000 0.442 10 Q N 2.345 122.124 119.800 -0.035 0.000 2.263 10 Q HA 0.409 4.749 4.340 0.001 0.000 0.266 10 Q C -1.939 174.046 176.000 -0.025 0.000 1.002 10 Q CA -0.626 55.162 55.803 -0.025 0.000 0.790 10 Q CB 2.403 31.128 28.738 -0.022 0.000 1.272 10 Q HN 0.416 nan 8.270 nan 0.000 0.435 11 V N 4.757 124.661 119.914 -0.017 0.000 2.348 11 V HA 0.241 4.362 4.120 0.001 0.000 0.270 11 V C 0.104 176.189 176.094 -0.015 0.000 1.037 11 V CA -0.506 61.785 62.300 -0.014 0.000 0.872 11 V CB 1.068 32.893 31.823 0.004 0.000 1.002 11 V HN 0.711 nan 8.190 nan 0.000 0.464 12 K N 7.811 128.196 120.400 -0.026 0.000 2.447 12 K HA 0.217 4.538 4.320 0.001 0.000 0.281 12 K C -1.885 174.694 176.600 -0.034 0.000 1.031 12 K CA -0.946 55.323 56.287 -0.031 0.000 1.019 12 K CB 0.628 33.102 32.500 -0.043 0.000 0.918 12 K HN 0.506 nan 8.250 nan 0.000 0.476 13 P HA 0.059 nan 4.420 nan 0.000 0.277 13 P C -0.253 177.025 177.300 -0.037 0.000 1.240 13 P CA -0.755 62.333 63.100 -0.019 0.000 0.798 13 P CB 0.824 32.520 31.700 -0.005 0.000 0.979 14 C N 2.267 121.549 119.300 -0.029 0.000 2.520 14 C HA 0.535 4.996 4.460 0.001 0.000 0.376 14 C C 1.026 176.046 174.990 0.049 0.000 1.268 14 C CA 0.127 59.116 59.018 -0.048 0.000 2.414 14 C CB 0.016 27.749 27.740 -0.011 0.000 2.521 14 C HN 0.810 nan 8.230 nan 0.000 0.618 15 T N 1.736 116.354 114.554 0.107 0.000 2.874 15 T HA 0.479 4.830 4.350 0.001 0.000 0.281 15 T C -1.486 173.348 174.700 0.223 0.000 0.994 15 T CA -1.110 61.079 62.100 0.148 0.000 1.015 15 T CB 1.315 70.274 68.868 0.152 0.000 1.028 15 T HN 0.692 nan 8.240 nan 0.000 0.523 16 P HA -0.089 nan 4.420 nan 0.000 0.219 16 P C 1.265 178.714 177.300 0.249 0.000 1.150 16 P CA 0.951 64.166 63.100 0.192 0.000 0.814 16 P CB 0.158 31.925 31.700 0.113 0.000 0.787 17 E N -0.244 120.084 120.200 0.214 0.000 2.106 17 E HA -0.183 4.168 4.350 0.001 0.000 0.192 17 E C 2.090 178.841 176.600 0.252 0.000 0.984 17 E CA 0.796 57.314 56.400 0.197 0.000 0.806 17 E CB -1.465 28.329 29.700 0.155 0.000 0.750 17 E HN 0.246 nan 8.360 nan 0.000 0.458 18 F N 1.377 121.445 119.950 0.196 0.000 2.102 18 F HA -0.221 4.306 4.527 0.001 0.000 0.298 18 F C 2.488 178.488 175.800 0.332 0.000 1.105 18 F CA 1.406 59.556 58.000 0.249 0.000 1.239 18 F CB -0.427 38.639 39.000 0.109 0.000 0.991 18 F HN -0.016 nan 8.300 nan 0.000 0.474 19 Y N 1.106 121.612 120.300 0.343 0.000 2.128 19 Y HA -0.283 4.267 4.550 0.001 0.000 0.284 19 Y C 2.490 178.559 175.900 0.282 0.000 1.154 19 Y CA 2.086 60.356 58.100 0.285 0.000 1.149 19 Y CB -0.660 37.931 38.460 0.218 0.000 0.976 19 Y HN 0.084 nan 8.280 nan 0.000 0.505 20 Q N -0.609 119.365 119.800 0.290 0.000 2.234 20 Q HA -0.136 4.204 4.340 0.001 0.000 0.206 20 Q C 1.992 178.020 176.000 0.047 0.000 0.980 20 Q CA 1.954 57.903 55.803 0.244 0.000 0.869 20 Q CB -0.742 28.125 28.738 0.216 0.000 0.912 20 Q HN 0.712 nan 8.270 nan 0.000 0.436 21 T N -4.533 109.960 114.554 -0.101 0.000 3.069 21 T HA 0.110 4.461 4.350 0.001 0.000 0.252 21 T C 0.712 174.995 174.700 -0.695 0.000 1.053 21 T CA 0.159 62.047 62.100 -0.354 0.000 0.964 21 T CB 0.009 68.664 68.868 -0.355 0.000 1.005 21 T HN 0.248 nan 8.240 nan 0.000 0.532 22 H N -0.540 118.260 119.070 -0.450 0.000 3.360 22 H HA 0.316 4.872 4.556 0.001 0.000 0.262 22 H C 1.123 176.228 175.328 -0.373 0.000 1.149 22 H CA -0.440 55.335 56.048 -0.454 0.000 1.181 22 H CB 0.020 29.417 29.762 -0.608 0.000 1.564 22 H HN 0.435 nan 8.280 nan 0.000 0.565 23 F N 1.964 121.671 119.950 -0.404 0.000 2.293 23 F HA -0.099 4.429 4.527 0.001 0.000 0.300 23 F C 2.167 177.841 175.800 -0.211 0.000 1.086 23 F CA 0.998 58.747 58.000 -0.418 0.000 1.375 23 F CB -0.287 38.192 39.000 -0.869 0.000 1.045 23 F HN 0.147 nan 8.300 nan 0.000 0.516 24 Q N 1.852 120.987 119.800 -1.107 0.000 2.291 24 Q HA -0.056 4.285 4.340 0.001 0.000 0.205 24 Q C 1.136 176.928 176.000 -0.347 0.000 0.970 24 Q CA 1.387 56.723 55.803 -0.779 0.000 0.876 24 Q CB -0.326 27.901 28.738 -0.853 0.000 0.935 24 Q HN 0.645 nan 8.270 nan 0.000 0.455 25 L N -1.879 119.180 121.223 -0.274 0.000 3.066 25 L HA 0.743 5.084 4.340 0.001 0.000 0.265 25 L C 0.068 176.869 176.870 -0.115 0.000 1.232 25 L CA -0.264 54.472 54.840 -0.174 0.000 1.031 25 L CB -0.554 41.411 42.059 -0.157 0.000 1.379 25 L HN 0.131 nan 8.230 nan 0.000 0.563 26 A N -0.732 122.043 122.820 -0.075 0.000 2.435 26 A HA 0.733 5.054 4.320 0.001 0.000 0.296 26 A C -1.180 176.419 177.584 0.025 0.000 1.147 26 A CA -0.534 51.506 52.037 0.005 0.000 0.775 26 A CB 0.857 19.922 19.000 0.109 0.000 1.340 26 A HN 0.131 nan 8.150 nan 0.000 0.427 27 Y N 0.631 120.977 120.300 0.076 0.000 2.550 27 Y HA 0.215 4.765 4.550 0.001 0.000 0.343 27 Y C 1.440 177.409 175.900 0.114 0.000 1.245 27 Y CA 0.965 59.114 58.100 0.082 0.000 1.462 27 Y CB 0.489 38.996 38.460 0.077 0.000 1.340 27 Y HN 0.712 nan 8.280 nan 0.000 0.604 28 R N 3.532 124.205 120.500 0.289 0.000 2.449 28 R HA 0.290 4.631 4.340 0.001 0.000 0.296 28 R C -1.429 174.998 176.300 0.212 0.000 1.047 28 R CA 0.085 56.322 56.100 0.228 0.000 1.018 28 R CB -0.217 30.186 30.300 0.173 0.000 0.962 28 R HN 0.838 nan 8.270 nan 0.000 0.428 29 L N 5.068 126.418 121.223 0.212 0.000 2.440 29 L HA 0.180 4.521 4.340 0.001 0.000 0.261 29 L C -0.565 176.382 176.870 0.128 0.000 1.382 29 L CA -0.057 54.877 54.840 0.157 0.000 0.871 29 L CB 1.347 43.518 42.059 0.186 0.000 1.052 29 L HN 0.814 nan 8.230 nan 0.000 0.509 30 Q N -0.442 119.397 119.800 0.065 0.000 2.081 30 Q HA 0.169 4.509 4.340 0.001 0.000 0.220 30 Q C 0.667 176.643 176.000 -0.041 0.000 0.775 30 Q CA 0.055 55.858 55.803 0.000 0.000 0.983 30 Q CB 1.549 30.278 28.738 -0.015 0.000 1.188 30 Q HN 0.648 nan 8.270 nan 0.000 0.458 31 S N 1.125 116.804 115.700 -0.035 0.000 2.580 31 S HA 0.375 4.846 4.470 0.001 0.000 0.266 31 S C 0.256 174.805 174.600 -0.084 0.000 1.354 31 S CA -0.235 57.933 58.200 -0.053 0.000 1.008 31 S CB 1.083 64.257 63.200 -0.044 0.000 0.898 31 S HN 0.017 nan 8.310 nan 0.000 0.555 32 R N 2.241 122.697 120.500 -0.073 0.000 2.435 32 R HA 0.482 4.822 4.340 0.001 0.000 0.308 32 R C -2.386 173.875 176.300 -0.065 0.000 0.975 32 R CA -1.684 54.369 56.100 -0.077 0.000 0.867 32 R CB 0.990 31.255 30.300 -0.059 0.000 1.171 32 R HN 0.704 nan 8.270 nan 0.000 0.470 33 P HA 0.268 nan 4.420 nan 0.000 0.274 33 P C 0.409 177.582 177.300 -0.212 0.000 1.256 33 P CA -0.600 62.424 63.100 -0.125 0.000 0.795 33 P CB 1.285 32.936 31.700 -0.082 0.000 1.038 34 R N -0.377 119.880 120.500 -0.404 0.000 2.193 34 R HA 0.122 4.463 4.340 0.001 0.000 0.229 34 R C 1.230 177.230 176.300 -0.500 0.000 1.110 34 R CA 1.163 56.941 56.100 -0.537 0.000 0.988 34 R CB -0.811 28.939 30.300 -0.916 0.000 0.871 34 R HN 0.849 nan 8.270 nan 0.000 0.458 35 G N -0.992 107.537 108.800 -0.452 0.000 2.320 35 G HA2 0.180 4.140 3.960 0.001 0.000 0.297 35 G HA3 0.180 4.140 3.960 0.001 0.000 0.297 35 G C -1.492 173.498 174.900 0.150 0.000 1.344 35 G CA -0.970 44.100 45.100 -0.050 0.000 0.851 35 G HN -0.022 nan 8.290 nan 0.000 0.567 36 L N 0.297 121.659 121.223 0.232 0.000 2.357 36 L HA 0.729 5.069 4.340 0.001 0.000 0.273 36 L C 0.636 177.776 176.870 0.450 0.000 1.080 36 L CA -0.725 54.289 54.840 0.290 0.000 0.803 36 L CB 1.518 43.586 42.059 0.015 0.000 1.174 36 L HN 0.924 nan 8.230 nan 0.000 0.443 37 A N 3.146 126.203 122.820 0.394 0.000 2.386 37 A HA 0.738 5.059 4.320 0.001 0.000 0.311 37 A C -1.376 176.240 177.584 0.053 0.000 1.068 37 A CA -0.462 51.632 52.037 0.094 0.000 0.743 37 A CB 1.862 20.765 19.000 -0.162 0.000 1.258 37 A HN 0.517 nan 8.150 nan 0.000 0.429 38 L N 2.728 123.797 121.223 -0.258 0.000 2.362 38 L HA 0.751 5.092 4.340 0.001 0.000 0.275 38 L C -1.261 175.516 176.870 -0.154 0.000 0.998 38 L CA -0.353 54.245 54.840 -0.404 0.000 0.820 38 L CB 1.996 43.384 42.059 -1.118 0.000 1.270 38 L HN 0.405 nan 8.230 nan 0.000 0.415 39 V N 6.344 126.243 119.914 -0.025 0.000 2.378 39 V HA 0.439 4.559 4.120 0.001 0.000 0.288 39 V C -0.712 175.435 176.094 0.088 0.000 1.016 39 V CA -0.577 61.746 62.300 0.037 0.000 0.840 39 V CB 1.501 33.287 31.823 -0.061 0.000 0.994 39 V HN 0.618 nan 8.190 nan 0.000 0.431 40 L N 5.172 126.449 121.223 0.091 0.000 2.316 40 L HA 0.692 5.032 4.340 0.001 0.000 0.280 40 L C -0.378 176.567 176.870 0.124 0.000 1.006 40 L CA 0.439 55.339 54.840 0.101 0.000 0.836 40 L CB 1.504 43.589 42.059 0.044 0.000 1.221 40 L HN 0.663 nan 8.230 nan 0.000 0.418 41 S N 4.767 120.543 115.700 0.127 0.000 2.519 41 S HA 0.592 5.062 4.470 0.001 0.000 0.309 41 S C -0.607 173.968 174.600 -0.041 0.000 1.100 41 S CA -0.731 57.511 58.200 0.070 0.000 1.059 41 S CB 1.488 64.749 63.200 0.101 0.000 1.008 41 S HN 0.596 nan 8.310 nan 0.000 0.478 42 N N 1.960 120.640 118.700 -0.034 0.000 2.417 42 N HA 0.385 5.126 4.740 0.001 0.000 0.274 42 N C 0.643 176.076 175.510 -0.129 0.000 0.987 42 N CA -0.506 52.443 53.050 -0.167 0.000 0.912 42 N CB 1.814 40.190 38.487 -0.186 0.000 1.177 42 N HN 0.464 nan 8.380 nan 0.000 0.490 43 V N -0.684 119.097 119.914 -0.223 0.000 3.473 43 V HA 0.309 4.430 4.120 0.001 0.000 0.253 43 V C 0.155 176.221 176.094 -0.047 0.000 1.340 43 V CA 0.476 62.687 62.300 -0.150 0.000 1.103 43 V CB -0.215 31.425 31.823 -0.306 0.000 0.881 43 V HN 0.579 nan 8.190 nan 0.000 0.451 44 H N 0.821 119.768 119.070 -0.206 0.000 2.595 44 H HA 0.703 5.258 4.556 -0.001 0.000 0.313 44 H C -1.479 173.716 175.328 -0.223 0.000 1.023 44 H CA -1.611 54.470 56.048 0.055 0.000 1.218 44 H CB 0.714 30.566 29.762 0.149 0.000 1.403 44 H HN 0.259 nan 8.280 nan 0.000 0.477 45 F N 2.474 122.276 119.950 -0.247 0.000 2.450 45 F HA 0.314 4.840 4.527 -0.001 0.000 0.332 45 F C 1.141 176.732 175.800 -0.348 0.000 1.093 45 F CA -0.505 57.356 58.000 -0.230 0.000 1.003 45 F CB 2.222 41.163 39.000 -0.099 0.000 1.151 45 F HN 0.635 nan 8.300 nan 0.000 0.474 46 T N -1.632 112.855 114.554 -0.111 0.000 3.399 46 T HA 0.412 4.763 4.350 0.001 0.000 0.305 46 T C 0.407 175.093 174.700 -0.024 0.000 0.983 46 T CA -0.207 61.835 62.100 -0.097 0.000 0.967 46 T CB -0.462 68.335 68.868 -0.118 0.000 1.186 46 T HN 0.708 nan 8.240 nan 0.000 0.504 47 G N 0.747 109.551 108.800 0.006 0.000 2.525 47 G HA2 0.438 4.398 3.960 0.001 0.000 0.287 47 G HA3 0.438 4.398 3.960 0.001 0.000 0.287 47 G C 0.564 175.463 174.900 -0.003 0.000 1.350 47 G CA -0.578 44.529 45.100 0.011 0.000 1.039 47 G HN 0.317 nan 8.290 nan 0.000 0.513 48 E N -0.424 119.778 120.200 0.003 0.000 2.051 48 E HA -0.117 4.234 4.350 0.001 0.000 0.192 48 E C 0.804 177.392 176.600 -0.021 0.000 0.991 48 E CA 0.855 57.252 56.400 -0.004 0.000 0.799 48 E CB -0.021 29.682 29.700 0.005 0.000 0.748 48 E HN 0.262 nan 8.360 nan 0.000 0.449 49 K N 2.746 123.129 120.400 -0.027 0.000 2.363 49 K HA -0.004 4.316 4.320 0.001 0.000 0.289 49 K C -0.851 175.673 176.600 -0.127 0.000 1.063 49 K CA 0.329 56.573 56.287 -0.072 0.000 0.967 49 K CB 0.244 32.705 32.500 -0.065 0.000 0.987 49 K HN -0.088 nan 8.250 nan 0.000 0.473 50 E N 4.056 124.181 120.200 -0.124 0.000 2.338 50 E HA 0.217 4.568 4.350 0.001 0.000 0.272 50 E C -0.580 175.870 176.600 -0.251 0.000 1.029 50 E CA -0.191 56.130 56.400 -0.132 0.000 0.872 50 E CB 0.729 30.378 29.700 -0.084 0.000 1.015 50 E HN 0.472 nan 8.360 nan 0.000 0.417 51 L N 2.618 123.678 121.223 -0.272 0.000 2.436 51 L HA 0.283 4.623 4.340 0.001 0.000 0.268 51 L C -0.060 176.649 176.870 -0.270 0.000 0.974 51 L CA -0.977 53.541 54.840 -0.537 0.000 0.826 51 L CB 1.969 43.447 42.059 -0.969 0.000 1.291 51 L HN 0.369 nan 8.230 nan 0.000 0.406 52 E N 1.696 121.759 120.200 -0.229 0.000 2.384 52 E HA 0.047 4.397 4.350 0.001 0.000 0.266 52 E C -0.604 176.171 176.600 0.290 0.000 1.012 52 E CA -0.122 56.324 56.400 0.077 0.000 0.901 52 E CB 0.826 30.567 29.700 0.069 0.000 0.967 52 E HN 0.287 nan 8.360 nan 0.000 0.435 53 F N 3.255 123.330 119.950 0.208 0.000 2.623 53 F HA -0.099 4.429 4.527 0.002 0.000 0.383 53 F C 0.767 176.685 175.800 0.197 0.000 1.077 53 F CA 0.451 58.611 58.000 0.267 0.000 1.268 53 F CB 0.424 39.548 39.000 0.207 0.000 1.053 53 F HN 0.228 nan 8.300 nan 0.000 0.571 54 R N 4.877 125.070 120.500 -0.512 0.000 2.870 54 R HA 0.189 4.529 4.340 0.001 0.000 0.254 54 R C -0.136 175.850 176.300 -0.524 0.000 1.392 54 R CA -0.345 55.517 56.100 -0.397 0.000 1.322 54 R CB -0.104 30.016 30.300 -0.301 0.000 1.205 54 R HN 0.571 nan 8.270 nan 0.000 0.597 55 S N 0.626 116.197 115.700 -0.215 0.000 2.549 55 S HA 0.242 4.712 4.470 0.001 0.000 0.286 55 S C 1.443 176.035 174.600 -0.014 0.000 1.314 55 S CA 0.715 58.940 58.200 0.042 0.000 1.062 55 S CB 1.259 64.610 63.200 0.252 0.000 0.865 55 S HN 0.907 nan 8.310 nan 0.000 0.498 56 G N 2.462 111.266 108.800 0.007 0.000 2.217 56 G HA2 -0.237 3.724 3.960 0.001 0.000 0.246 56 G HA3 -0.237 3.724 3.960 0.001 0.000 0.246 56 G C 1.017 175.897 174.900 -0.033 0.000 0.990 56 G CA 0.353 45.451 45.100 -0.004 0.000 0.627 56 G HN 1.025 nan 8.290 nan 0.000 0.522 57 G N 1.491 110.239 108.800 -0.085 0.000 2.448 57 G HA2 -0.042 3.919 3.960 0.001 0.000 0.219 57 G HA3 -0.042 3.919 3.960 0.001 0.000 0.219 57 G C 1.431 176.315 174.900 -0.027 0.000 1.127 57 G CA 1.883 46.935 45.100 -0.080 0.000 0.766 57 G HN 0.776 nan 8.290 nan 0.000 0.552 58 D N 0.916 121.303 120.400 -0.021 0.000 2.144 58 D HA -0.113 4.528 4.640 0.001 0.000 0.200 58 D C 2.461 178.787 176.300 0.043 0.000 0.978 58 D CA 1.045 55.055 54.000 0.017 0.000 0.833 58 D CB -0.733 40.083 40.800 0.027 0.000 0.961 58 D HN 0.258 nan 8.370 nan 0.000 0.470 59 V N 1.759 121.684 119.914 0.018 0.000 2.343 59 V HA -0.216 3.904 4.120 0.001 0.000 0.247 59 V C 2.141 178.229 176.094 -0.010 0.000 1.051 59 V CA 2.080 64.382 62.300 0.003 0.000 1.036 59 V CB -0.547 31.271 31.823 -0.007 0.000 0.654 59 V HN 0.058 nan 8.190 nan 0.000 0.451 60 D N -0.826 119.570 120.400 -0.007 0.000 2.104 60 D HA -0.201 4.439 4.640 0.001 0.000 0.194 60 D C 2.055 178.340 176.300 -0.025 0.000 0.994 60 D CA 1.915 55.898 54.000 -0.029 0.000 0.830 60 D CB -0.350 40.441 40.800 -0.014 0.000 0.959 60 D HN 0.605 nan 8.370 nan 0.000 0.452 61 H N 0.659 119.691 119.070 -0.063 0.000 2.290 61 H HA -0.130 4.427 4.556 0.002 0.000 0.298 61 H C 2.158 177.446 175.328 -0.067 0.000 1.087 61 H CA 2.838 58.855 56.048 -0.053 0.000 1.291 61 H CB -0.068 29.675 29.762 -0.032 0.000 1.369 61 H HN 0.093 nan 8.280 nan 0.000 0.492 62 S N -1.597 114.124 115.700 0.036 0.000 2.382 62 S HA -0.171 4.299 4.470 0.001 0.000 0.228 62 S C 2.226 176.755 174.600 -0.118 0.000 1.027 62 S CA 1.465 59.645 58.200 -0.032 0.000 0.991 62 S CB -0.704 62.503 63.200 0.012 0.000 0.823 62 S HN 0.457 nan 8.310 nan 0.000 0.469 63 T N 2.929 117.407 114.554 -0.127 0.000 2.720 63 T HA 0.088 4.438 4.350 0.001 0.000 0.268 63 T C 1.696 176.211 174.700 -0.309 0.000 1.037 63 T CA 1.515 63.508 62.100 -0.178 0.000 1.144 63 T CB -0.499 68.276 68.868 -0.156 0.000 0.864 63 T HN 0.318 nan 8.240 nan 0.000 0.444 64 L N 0.503 121.491 121.223 -0.392 0.000 2.109 64 L HA -0.028 4.312 4.340 0.001 0.000 0.207 64 L C 2.638 179.110 176.870 -0.664 0.000 1.086 64 L CA 0.640 55.048 54.840 -0.720 0.000 0.760 64 L CB -0.570 41.118 42.059 -0.618 0.000 0.910 64 L HN 0.144 nan 8.230 nan 0.000 0.437 65 V N -0.298 119.397 119.914 -0.366 0.000 2.295 65 V HA -0.298 3.822 4.120 0.001 0.000 0.246 65 V C 2.573 178.591 176.094 -0.128 0.000 1.049 65 V CA 2.422 64.610 62.300 -0.186 0.000 1.024 65 V CB -0.712 31.010 31.823 -0.169 0.000 0.648 65 V HN 0.472 nan 8.190 nan 0.000 0.447 66 T N 0.347 114.808 114.554 -0.156 0.000 2.708 66 T HA -0.186 4.164 4.350 0.001 0.000 0.266 66 T C 1.893 176.525 174.700 -0.113 0.000 1.037 66 T CA 1.866 63.904 62.100 -0.102 0.000 1.146 66 T CB -0.369 68.442 68.868 -0.096 0.000 0.865 66 T HN 0.309 nan 8.240 nan 0.000 0.435 67 L N 0.672 121.749 121.223 -0.242 0.000 1.989 67 L HA -0.067 4.273 4.340 0.001 0.000 0.211 67 L C 1.966 178.796 176.870 -0.066 0.000 1.071 67 L CA 1.906 56.601 54.840 -0.242 0.000 0.749 67 L CB -0.858 40.917 42.059 -0.475 0.000 0.890 67 L HN 0.139 nan 8.230 nan 0.000 0.431 68 F N 0.155 120.073 119.950 -0.053 0.000 2.186 68 F HA -0.126 4.401 4.527 0.001 0.000 0.299 68 F C 2.415 178.289 175.800 0.123 0.000 1.090 68 F CA 1.112 59.105 58.000 -0.011 0.000 1.307 68 F CB -1.082 37.872 39.000 -0.076 0.000 1.019 68 F HN 0.115 nan 8.300 nan 0.000 0.489 69 K N 0.240 120.781 120.400 0.234 0.000 2.057 69 K HA -0.113 4.207 4.320 0.001 0.000 0.207 69 K C 2.066 178.751 176.600 0.142 0.000 1.049 69 K CA 1.142 57.533 56.287 0.173 0.000 0.931 69 K CB -0.474 32.081 32.500 0.092 0.000 0.714 69 K HN 0.243 nan 8.250 nan 0.000 0.440 70 L N 0.819 122.103 121.223 0.102 0.000 2.275 70 L HA -0.130 4.210 4.340 0.001 0.000 0.215 70 L C 1.820 178.756 176.870 0.111 0.000 1.119 70 L CA 0.737 55.621 54.840 0.074 0.000 0.790 70 L CB -0.194 41.883 42.059 0.031 0.000 0.919 70 L HN 0.186 nan 8.230 nan 0.000 0.443 71 L N -0.502 120.841 121.223 0.200 0.000 2.591 71 L HA 0.147 4.487 4.340 0.001 0.000 0.228 71 L C 1.326 178.351 176.870 0.257 0.000 1.133 71 L CA 0.501 55.498 54.840 0.262 0.000 0.880 71 L CB -0.197 42.084 42.059 0.370 0.000 1.033 71 L HN 0.451 nan 8.230 nan 0.000 0.450 72 G N -1.436 107.470 108.800 0.177 0.000 2.141 72 G HA2 -0.286 3.675 3.960 0.001 0.000 0.231 72 G HA3 -0.286 3.675 3.960 0.001 0.000 0.231 72 G C -0.163 174.664 174.900 -0.122 0.000 0.984 72 G CA -0.532 44.572 45.100 0.007 0.000 0.660 72 G HN 0.200 nan 8.290 nan 0.000 0.525 73 Y N 0.500 120.847 120.300 0.077 0.000 2.376 73 Y HA 0.565 5.115 4.550 0.001 0.000 0.325 73 Y C 0.416 176.376 175.900 0.100 0.000 1.199 73 Y CA -1.145 57.002 58.100 0.078 0.000 1.206 73 Y CB 1.169 39.668 38.460 0.065 0.000 1.229 73 Y HN 0.075 nan 8.280 nan 0.000 0.480 74 D N 1.894 122.432 120.400 0.231 0.000 2.380 74 D HA 0.210 4.851 4.640 0.001 0.000 0.230 74 D C -1.113 175.393 176.300 0.344 0.000 1.154 74 D CA -0.081 54.049 54.000 0.218 0.000 0.859 74 D CB 0.506 41.417 40.800 0.184 0.000 1.045 74 D HN 0.222 nan 8.370 nan 0.000 0.495 75 V N 5.900 125.976 119.914 0.271 0.000 2.432 75 V HA 0.185 4.306 4.120 0.001 0.000 0.271 75 V C 0.615 176.852 176.094 0.240 0.000 1.046 75 V CA -0.513 61.957 62.300 0.282 0.000 0.945 75 V CB 0.739 32.687 31.823 0.208 0.000 0.992 75 V HN 0.515 nan 8.190 nan 0.000 0.471 76 H N 3.125 122.269 119.070 0.123 0.000 2.463 76 H HA 0.685 5.241 4.556 0.001 0.000 0.332 76 H C -0.403 174.945 175.328 0.033 0.000 1.127 76 H CA -0.625 55.480 56.048 0.095 0.000 1.238 76 H CB 2.374 32.224 29.762 0.147 0.000 1.478 76 H HN 0.598 nan 8.280 nan 0.000 0.499 77 V N 1.399 121.402 119.914 0.149 0.000 2.876 77 V HA 0.653 4.774 4.120 0.001 0.000 0.312 77 V C -0.829 175.346 176.094 0.135 0.000 1.085 77 V CA -0.912 61.477 62.300 0.148 0.000 0.945 77 V CB 2.345 34.289 31.823 0.202 0.000 1.017 77 V HN 0.555 nan 8.190 nan 0.000 0.428 78 L N 2.760 124.068 121.223 0.143 0.000 2.455 78 L HA 0.735 5.075 4.340 0.001 0.000 0.264 78 L C -1.169 175.732 176.870 0.053 0.000 0.968 78 L CA -0.194 54.694 54.840 0.080 0.000 0.827 78 L CB 2.394 44.486 42.059 0.055 0.000 1.317 78 L HN 0.833 nan 8.230 nan 0.000 0.407 79 C N 0.702 119.993 119.300 -0.014 0.000 2.626 79 C HA 0.404 4.864 4.460 0.001 0.000 0.310 79 C C -0.684 174.260 174.990 -0.077 0.000 1.191 79 C CA -0.895 58.070 59.018 -0.089 0.000 1.517 79 C CB 1.607 29.249 27.740 -0.164 0.000 2.102 79 C HN 0.908 nan 8.230 nan 0.000 0.479 80 D N 2.820 123.152 120.400 -0.114 0.000 3.038 80 D HA -0.127 4.513 4.640 0.001 0.000 0.229 80 D C -0.171 176.069 176.300 -0.100 0.000 1.182 80 D CA 1.169 55.082 54.000 -0.146 0.000 0.852 80 D CB -0.209 40.524 40.800 -0.111 0.000 0.932 80 D HN 0.591 nan 8.370 nan 0.000 0.406 81 Q N 0.092 119.844 119.800 -0.081 0.000 2.306 81 Q HA 0.454 4.795 4.340 0.001 0.000 0.265 81 Q C 0.971 176.954 176.000 -0.028 0.000 1.022 81 Q CA -0.548 55.234 55.803 -0.035 0.000 0.853 81 Q CB 1.721 30.456 28.738 -0.004 0.000 1.327 81 Q HN 0.422 nan 8.270 nan 0.000 0.449 82 T N -2.242 112.308 114.554 -0.005 0.000 2.766 82 T HA 0.359 4.709 4.350 0.001 0.000 0.295 82 T C 1.300 176.022 174.700 0.037 0.000 1.024 82 T CA 0.027 62.138 62.100 0.018 0.000 1.018 82 T CB 0.712 69.592 68.868 0.020 0.000 1.002 82 T HN 0.584 nan 8.240 nan 0.000 0.532 83 A N -0.031 122.823 122.820 0.057 0.000 1.902 83 A HA -0.128 4.193 4.320 0.001 0.000 0.217 83 A C 2.449 180.052 177.584 0.032 0.000 1.181 83 A CA 1.940 54.007 52.037 0.051 0.000 0.623 83 A CB -1.211 17.822 19.000 0.055 0.000 0.818 83 A HN 0.981 nan 8.150 nan 0.000 0.443 84 Q N -0.503 119.315 119.800 0.030 0.000 2.084 84 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 84 Q C 1.915 177.930 176.000 0.025 0.000 0.978 84 Q CA 1.745 57.563 55.803 0.024 0.000 0.844 84 Q CB -0.136 28.615 28.738 0.021 0.000 0.898 84 Q HN 0.789 nan 8.270 nan 0.000 0.426 85 E N -0.114 120.102 120.200 0.026 0.000 2.110 85 E HA -0.183 4.168 4.350 0.001 0.000 0.193 85 E C 2.091 178.712 176.600 0.035 0.000 0.988 85 E CA 1.303 57.720 56.400 0.028 0.000 0.804 85 E CB -0.033 29.681 29.700 0.023 0.000 0.745 85 E HN 0.451 nan 8.360 nan 0.000 0.458 86 M N 0.439 120.059 119.600 0.034 0.000 2.086 86 M HA -0.201 4.279 4.480 0.001 0.000 0.261 86 M C 2.553 178.882 176.300 0.048 0.000 1.067 86 M CA 1.298 56.622 55.300 0.041 0.000 1.116 86 M CB -0.306 32.317 32.600 0.038 0.000 1.348 86 M HN 0.068 nan 8.290 nan 0.000 0.407 87 Q N 1.176 120.997 119.800 0.035 0.000 2.061 87 Q HA -0.199 4.142 4.340 0.001 0.000 0.204 87 Q C 1.577 177.600 176.000 0.038 0.000 0.984 87 Q CA 1.907 57.729 55.803 0.031 0.000 0.846 87 Q CB -0.163 28.584 28.738 0.015 0.000 0.902 87 Q HN 0.618 nan 8.270 nan 0.000 0.421 88 E N 0.053 120.274 120.200 0.036 0.000 2.072 88 E HA -0.156 4.195 4.350 0.001 0.000 0.191 88 E C 2.103 178.738 176.600 0.057 0.000 0.985 88 E CA 1.037 57.460 56.400 0.038 0.000 0.801 88 E CB -0.015 29.705 29.700 0.034 0.000 0.750 88 E HN 0.304 nan 8.360 nan 0.000 0.452 89 K N 0.506 120.948 120.400 0.071 0.000 2.228 89 K HA -0.002 4.319 4.320 0.001 0.000 0.202 89 K C 2.153 178.842 176.600 0.149 0.000 1.051 89 K CA 0.465 56.813 56.287 0.102 0.000 0.960 89 K CB 0.072 32.625 32.500 0.089 0.000 0.743 89 K HN 0.068 nan 8.250 nan 0.000 0.458 90 L N 0.993 122.298 121.223 0.137 0.000 2.109 90 L HA -0.176 4.165 4.340 0.001 0.000 0.207 90 L C 2.770 179.738 176.870 0.164 0.000 1.086 90 L CA 1.180 56.151 54.840 0.218 0.000 0.760 90 L CB -0.203 41.987 42.059 0.218 0.000 0.910 90 L HN 0.258 nan 8.230 nan 0.000 0.437 91 Q N 0.327 120.164 119.800 0.062 0.000 2.079 91 Q HA -0.214 4.126 4.340 0.001 0.000 0.200 91 Q C 1.854 177.855 176.000 0.002 0.000 0.974 91 Q CA 1.885 57.673 55.803 -0.026 0.000 0.840 91 Q CB 0.006 28.733 28.738 -0.019 0.000 0.898 91 Q HN 0.562 nan 8.270 nan 0.000 0.430 92 N N -0.630 118.110 118.700 0.066 0.000 2.166 92 N HA -0.164 4.576 4.740 0.001 0.000 0.186 92 N C 1.525 177.105 175.510 0.117 0.000 1.019 92 N CA 1.069 54.165 53.050 0.077 0.000 0.856 92 N CB -0.175 38.370 38.487 0.098 0.000 0.993 92 N HN 0.212 nan 8.380 nan 0.000 0.426 93 F N 1.834 121.804 119.950 0.034 0.000 2.113 93 F HA -0.031 4.497 4.527 0.001 0.000 0.297 93 F C 2.263 178.150 175.800 0.144 0.000 1.103 93 F CA 1.145 59.188 58.000 0.073 0.000 1.248 93 F CB -0.352 38.721 39.000 0.122 0.000 0.999 93 F HN -0.049 nan 8.300 nan 0.000 0.475 94 A N -0.373 122.440 122.820 -0.011 0.000 1.972 94 A HA -0.167 4.154 4.320 0.001 0.000 0.219 94 A C 1.949 179.416 177.584 -0.195 0.000 1.169 94 A CA 1.381 53.191 52.037 -0.378 0.000 0.635 94 A CB -0.573 17.847 19.000 -0.967 0.000 0.810 94 A HN 0.494 nan 8.150 nan 0.000 0.446 95 Q N -0.336 119.403 119.800 -0.102 0.000 2.444 95 Q HA 0.211 4.551 4.340 0.001 0.000 0.206 95 Q C 0.132 176.122 176.000 -0.016 0.000 0.948 95 Q CA 0.056 55.828 55.803 -0.051 0.000 0.946 95 Q CB -0.285 28.426 28.738 -0.046 0.000 1.027 95 Q HN 0.636 nan 8.270 nan 0.000 0.513 96 L N 2.169 123.370 121.223 -0.037 0.000 2.490 96 L HA -0.029 4.312 4.340 0.001 0.000 0.274 96 L C -1.187 175.618 176.870 -0.108 0.000 1.201 96 L CA -0.968 53.797 54.840 -0.125 0.000 0.869 96 L CB 0.048 41.906 42.059 -0.335 0.000 1.123 96 L HN -0.065 nan 8.230 nan 0.000 0.484 97 P HA -0.107 nan 4.420 nan 0.000 0.223 97 P C 1.195 178.439 177.300 -0.093 0.000 1.151 97 P CA 0.904 63.967 63.100 -0.061 0.000 0.787 97 P CB 0.235 31.910 31.700 -0.041 0.000 0.788 98 A N -0.440 122.272 122.820 -0.179 0.000 2.019 98 A HA -0.238 4.082 4.320 0.001 0.000 0.219 98 A C 1.929 179.395 177.584 -0.198 0.000 1.164 98 A CA 1.336 53.259 52.037 -0.190 0.000 0.644 98 A CB -1.556 17.310 19.000 -0.223 0.000 0.805 98 A HN 0.240 nan 8.150 nan 0.000 0.449 99 H N -0.123 118.881 119.070 -0.109 0.000 2.456 99 H HA -0.069 4.488 4.556 0.001 0.000 0.296 99 H C 2.090 177.386 175.328 -0.054 0.000 1.079 99 H CA 1.538 57.528 56.048 -0.096 0.000 1.322 99 H CB -0.143 29.548 29.762 -0.118 0.000 1.388 99 H HN 0.546 nan 8.280 nan 0.000 0.538 100 R N 0.705 121.236 120.500 0.052 0.000 2.193 100 R HA -0.063 4.278 4.340 0.001 0.000 0.229 100 R C 1.792 178.102 176.300 0.017 0.000 1.110 100 R CA 1.218 57.336 56.100 0.031 0.000 0.988 100 R CB 0.139 30.446 30.300 0.012 0.000 0.871 100 R HN 0.219 nan 8.270 nan 0.000 0.458 101 V N -2.505 117.410 119.914 0.001 0.000 3.214 101 V HA 0.224 4.344 4.120 0.001 0.000 0.330 101 V C 0.258 176.346 176.094 -0.009 0.000 1.403 101 V CA -0.258 62.038 62.300 -0.006 0.000 1.143 101 V CB -0.023 31.790 31.823 -0.017 0.000 1.098 101 V HN 0.135 nan 8.190 nan 0.000 0.463 102 T N -3.902 110.654 114.554 0.004 0.000 2.940 102 T HA 0.570 4.920 4.350 0.001 0.000 0.288 102 T C -0.028 174.683 174.700 0.018 0.000 1.045 102 T CA -0.241 61.857 62.100 -0.003 0.000 1.018 102 T CB 2.343 71.211 68.868 -0.000 0.000 1.151 102 T HN 0.069 nan 8.240 nan 0.000 0.529 103 D N 0.185 120.589 120.400 0.006 0.000 2.379 103 D HA 0.243 4.883 4.640 0.001 0.000 0.208 103 D C 0.717 177.035 176.300 0.029 0.000 1.065 103 D CA 0.315 54.333 54.000 0.029 0.000 0.848 103 D CB 0.508 41.331 40.800 0.037 0.000 0.949 103 D HN 0.730 nan 8.370 nan 0.000 0.509 104 S N -1.498 114.227 115.700 0.040 0.000 2.661 104 S HA 0.566 5.037 4.470 0.001 0.000 0.268 104 S C -1.298 173.368 174.600 0.110 0.000 1.162 104 S CA -0.953 57.275 58.200 0.047 0.000 0.817 104 S CB 2.225 65.481 63.200 0.093 0.000 1.141 104 S HN 0.062 nan 8.310 nan 0.000 0.477 105 C N 0.872 120.188 119.300 0.026 0.000 2.888 105 C HA 0.822 5.282 4.460 0.001 0.000 0.308 105 C C -1.676 173.166 174.990 -0.248 0.000 1.213 105 C CA -0.564 58.450 59.018 -0.007 0.000 1.461 105 C CB 0.223 27.912 27.740 -0.086 0.000 1.934 105 C HN 0.871 nan 8.230 nan 0.000 0.474 106 I N 4.628 125.017 120.570 -0.302 0.000 2.533 106 I HA 0.584 4.755 4.170 0.001 0.000 0.290 106 I C -0.872 174.933 176.117 -0.520 0.000 1.056 106 I CA -0.552 60.395 61.300 -0.587 0.000 1.057 106 I CB 2.087 39.517 38.000 -0.950 0.000 1.240 106 I HN 0.337 nan 8.210 nan 0.000 0.423 107 V N 4.958 124.492 119.914 -0.633 0.000 2.577 107 V HA 0.732 4.852 4.120 0.001 0.000 0.303 107 V C -0.279 175.725 176.094 -0.151 0.000 1.042 107 V CA -0.484 61.561 62.300 -0.426 0.000 0.872 107 V CB 1.811 33.312 31.823 -0.537 0.000 0.998 107 V HN 0.806 nan 8.190 nan 0.000 0.423 108 A N 6.245 129.077 122.820 0.020 0.000 2.330 108 A HA 0.926 5.247 4.320 0.001 0.000 0.313 108 A C -1.084 176.578 177.584 0.130 0.000 1.124 108 A CA -0.489 51.668 52.037 0.201 0.000 0.774 108 A CB 0.979 20.189 19.000 0.349 0.000 1.198 108 A HN 0.784 nan 8.150 nan 0.000 0.465 109 L N 3.581 124.889 121.223 0.141 0.000 2.333 109 L HA 0.535 4.875 4.340 0.001 0.000 0.280 109 L C -1.203 175.731 176.870 0.107 0.000 1.004 109 L CA -0.759 54.143 54.840 0.104 0.000 0.820 109 L CB 1.598 43.706 42.059 0.081 0.000 1.247 109 L HN 0.437 nan 8.230 nan 0.000 0.416 110 L N 2.771 124.052 121.223 0.097 0.000 2.372 110 L HA 0.723 5.064 4.340 0.001 0.000 0.274 110 L C -0.174 176.745 176.870 0.082 0.000 0.988 110 L CA 0.045 54.934 54.840 0.080 0.000 0.833 110 L CB 0.960 43.064 42.059 0.076 0.000 1.236 110 L HN 0.761 nan 8.230 nan 0.000 0.410 111 S N 1.258 117.006 115.700 0.078 0.000 2.680 111 S HA 0.508 4.979 4.470 0.001 0.000 0.276 111 S C -1.170 173.456 174.600 0.042 0.000 1.189 111 S CA -0.587 57.704 58.200 0.151 0.000 0.909 111 S CB 1.015 64.375 63.200 0.266 0.000 1.227 111 S HN 0.671 nan 8.310 nan 0.000 0.501 112 H N -0.060 119.099 119.070 0.148 0.000 2.546 112 H HA 0.667 5.224 4.556 0.001 0.000 0.365 112 H C 0.599 176.067 175.328 0.233 0.000 1.220 112 H CA 0.805 56.874 56.048 0.034 0.000 1.386 112 H CB 1.083 30.672 29.762 -0.289 0.000 1.510 112 H HN 0.924 nan 8.280 nan 0.000 0.591 113 G N -0.608 108.410 108.800 0.363 0.000 2.548 113 G HA2 0.465 4.425 3.960 0.001 0.000 0.301 113 G HA3 0.465 4.425 3.960 0.001 0.000 0.301 113 G C -1.049 173.898 174.900 0.079 0.000 1.349 113 G CA -0.045 45.142 45.100 0.145 0.000 0.792 113 G HN 0.613 nan 8.290 nan 0.000 0.481 114 V N -2.822 117.054 119.914 -0.062 0.000 3.156 114 V HA 0.878 4.999 4.120 0.001 0.000 0.310 114 V C -0.177 175.894 176.094 -0.039 0.000 1.234 114 V CA -1.041 61.236 62.300 -0.039 0.000 1.065 114 V CB 1.619 33.390 31.823 -0.086 0.000 1.088 114 V HN 0.977 nan 8.190 nan 0.000 0.451 115 E N 1.284 121.471 120.200 -0.022 0.000 2.493 115 E HA 0.416 4.766 4.350 0.001 0.000 0.255 115 E C 1.082 177.664 176.600 -0.031 0.000 0.999 115 E CA 1.438 57.830 56.400 -0.015 0.000 0.934 115 E CB 0.001 29.698 29.700 -0.006 0.000 0.940 115 E HN 2.110 nan 8.360 nan 0.000 0.473 116 G N 2.420 111.206 108.800 -0.023 0.000 2.162 116 G HA2 -0.109 3.851 3.960 0.001 0.000 0.260 116 G HA3 -0.109 3.851 3.960 0.001 0.000 0.260 116 G C 0.179 175.032 174.900 -0.077 0.000 0.976 116 G CA 0.315 45.395 45.100 -0.034 0.000 0.655 116 G HN 1.210 nan 8.290 nan 0.000 0.533 117 A N -0.804 121.957 122.820 -0.099 0.000 2.604 117 A HA 0.850 5.171 4.320 0.001 0.000 0.295 117 A C -0.458 177.031 177.584 -0.158 0.000 1.067 117 A CA -0.243 51.708 52.037 -0.144 0.000 0.683 117 A CB 1.186 20.079 19.000 -0.178 0.000 1.281 117 A HN 1.696 nan 8.150 nan 0.000 0.407 118 I N -1.912 118.573 120.570 -0.141 0.000 2.740 118 I HA 0.765 4.936 4.170 0.001 0.000 0.303 118 I C -1.202 174.878 176.117 -0.062 0.000 1.044 118 I CA -0.994 60.264 61.300 -0.069 0.000 1.064 118 I CB 1.577 39.585 38.000 0.014 0.000 1.249 118 I HN 0.574 nan 8.210 nan 0.000 0.433 119 Y N 2.455 122.828 120.300 0.122 0.000 2.299 119 Y HA 0.614 5.165 4.550 0.002 0.000 0.326 119 Y C 1.094 177.137 175.900 0.240 0.000 1.164 119 Y CA 0.202 58.409 58.100 0.179 0.000 1.234 119 Y CB 1.633 40.226 38.460 0.221 0.000 1.219 119 Y HN 0.792 nan 8.280 nan 0.000 0.497 120 G N 0.382 109.405 108.800 0.371 0.000 2.522 120 G HA2 0.365 4.326 3.960 0.001 0.000 0.304 120 G HA3 0.365 4.326 3.960 0.001 0.000 0.304 120 G C 0.710 175.737 174.900 0.211 0.000 1.210 120 G CA -0.342 44.883 45.100 0.209 0.000 0.960 120 G HN 0.732 nan 8.290 nan 0.000 0.497 121 V N -1.595 118.286 119.914 -0.055 0.000 3.078 121 V HA -0.033 4.087 4.120 0.001 0.000 0.265 121 V C 1.505 177.594 176.094 -0.009 0.000 1.122 121 V CA 1.909 64.064 62.300 -0.241 0.000 1.141 121 V CB -0.607 30.995 31.823 -0.368 0.000 0.735 121 V HN 0.622 nan 8.190 nan 0.000 0.498 122 D N 0.548 120.984 120.400 0.060 0.000 2.328 122 D HA 0.198 4.839 4.640 0.001 0.000 0.226 122 D C 1.641 178.008 176.300 0.111 0.000 1.066 122 D CA 0.514 54.553 54.000 0.065 0.000 0.861 122 D CB -0.091 40.740 40.800 0.051 0.000 0.912 122 D HN 0.825 nan 8.370 nan 0.000 0.521 123 G N 0.351 109.265 108.800 0.190 0.000 2.155 123 G HA2 -0.329 3.632 3.960 0.001 0.000 0.257 123 G HA3 -0.329 3.632 3.960 0.001 0.000 0.257 123 G C 0.114 175.215 174.900 0.334 0.000 0.983 123 G CA 0.338 45.537 45.100 0.165 0.000 0.676 123 G HN 0.468 nan 8.290 nan 0.000 0.528 124 K N -0.537 120.040 120.400 0.295 0.000 2.118 124 K HA 0.730 5.050 4.320 0.001 0.000 0.254 124 K C 0.426 177.129 176.600 0.172 0.000 0.961 124 K CA -0.802 55.610 56.287 0.207 0.000 0.876 124 K CB 1.430 33.995 32.500 0.110 0.000 1.077 124 K HN 0.138 nan 8.250 nan 0.000 0.440 125 L N 2.538 123.770 121.223 0.014 0.000 2.343 125 L HA 0.440 4.781 4.340 0.001 0.000 0.275 125 L C -0.784 176.043 176.870 -0.071 0.000 1.056 125 L CA -1.072 53.690 54.840 -0.131 0.000 0.804 125 L CB 0.970 42.877 42.059 -0.254 0.000 1.203 125 L HN 0.356 nan 8.230 nan 0.000 0.440 126 L N 2.679 123.852 121.223 -0.083 0.000 2.349 126 L HA 0.373 4.714 4.340 0.001 0.000 0.278 126 L C -0.452 176.357 176.870 -0.102 0.000 0.996 126 L CA -0.329 54.472 54.840 -0.064 0.000 0.825 126 L CB 1.439 43.476 42.059 -0.036 0.000 1.243 126 L HN 0.431 nan 8.230 nan 0.000 0.412 127 Q N 4.736 124.478 119.800 -0.097 0.000 2.311 127 Q HA 0.146 4.487 4.340 0.001 0.000 0.272 127 Q C 0.994 176.892 176.000 -0.169 0.000 1.012 127 Q CA 0.182 55.916 55.803 -0.114 0.000 0.891 127 Q CB 1.414 30.103 28.738 -0.082 0.000 1.201 127 Q HN 0.829 nan 8.270 nan 0.000 0.391 128 L N 1.402 122.495 121.223 -0.218 0.000 2.141 128 L HA -0.216 4.124 4.340 0.001 0.000 0.209 128 L C 2.164 178.727 176.870 -0.512 0.000 1.094 128 L CA 0.869 55.444 54.840 -0.441 0.000 0.763 128 L CB -0.178 41.630 42.059 -0.420 0.000 0.908 128 L HN 0.553 nan 8.230 nan 0.000 0.437 129 Q N 0.294 119.980 119.800 -0.190 0.000 2.135 129 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 129 Q C 1.999 177.960 176.000 -0.065 0.000 0.981 129 Q CA 1.529 57.307 55.803 -0.041 0.000 0.856 129 Q CB -0.143 28.602 28.738 0.013 0.000 0.902 129 Q HN 0.621 nan 8.270 nan 0.000 0.425 130 E N -0.277 119.865 120.200 -0.096 0.000 2.150 130 E HA -0.098 4.253 4.350 0.001 0.000 0.193 130 E C 2.138 178.702 176.600 -0.061 0.000 0.985 130 E CA 0.872 57.237 56.400 -0.058 0.000 0.814 130 E CB 0.125 29.794 29.700 -0.051 0.000 0.752 130 E HN 0.092 nan 8.360 nan 0.000 0.466 131 V N 0.926 120.738 119.914 -0.170 0.000 2.270 131 V HA -0.237 3.883 4.120 0.001 0.000 0.245 131 V C 1.970 178.078 176.094 0.024 0.000 1.043 131 V CA 1.659 63.890 62.300 -0.115 0.000 1.014 131 V CB -0.548 31.082 31.823 -0.320 0.000 0.645 131 V HN 0.160 nan 8.190 nan 0.000 0.447 132 F N 0.488 120.396 119.950 -0.070 0.000 2.161 132 F HA -0.205 4.323 4.527 0.001 0.000 0.300 132 F C 2.591 178.434 175.800 0.071 0.000 1.089 132 F CA 1.640 59.537 58.000 -0.171 0.000 1.282 132 F CB -1.099 37.692 39.000 -0.348 0.000 1.010 132 F HN 0.191 nan 8.300 nan 0.000 0.485 133 Q N 0.649 120.563 119.800 0.189 0.000 2.181 133 Q HA -0.194 4.147 4.340 0.001 0.000 0.205 133 Q C 2.055 178.109 176.000 0.090 0.000 0.980 133 Q CA 1.377 57.251 55.803 0.118 0.000 0.862 133 Q CB -0.302 28.469 28.738 0.055 0.000 0.905 133 Q HN 0.471 nan 8.270 nan 0.000 0.429 134 L N -0.508 120.761 121.223 0.076 0.000 2.265 134 L HA -0.137 4.203 4.340 0.001 0.000 0.215 134 L C 1.041 177.719 176.870 -0.321 0.000 1.117 134 L CA 0.808 55.563 54.840 -0.141 0.000 0.782 134 L CB -0.121 41.786 42.059 -0.253 0.000 0.914 134 L HN 0.253 nan 8.230 nan 0.000 0.441 135 F N -1.071 118.952 119.950 0.123 0.000 2.653 135 F HA 0.097 4.624 4.527 0.000 0.000 0.304 135 F C 1.072 176.922 175.800 0.082 0.000 1.092 135 F CA -1.313 56.759 58.000 0.120 0.000 1.279 135 F CB -0.237 38.943 39.000 0.300 0.000 1.044 135 F HN 0.104 nan 8.300 nan 0.000 0.564 136 D N -1.185 119.321 120.400 0.177 0.000 2.414 136 D HA -0.005 4.635 4.640 0.001 0.000 0.251 136 D C 1.006 177.344 176.300 0.063 0.000 1.252 136 D CA -0.243 53.827 54.000 0.116 0.000 0.999 136 D CB 0.423 41.276 40.800 0.088 0.000 1.093 136 D HN -0.195 nan 8.370 nan 0.000 0.515 137 N N -0.556 118.174 118.700 0.049 0.000 2.309 137 N HA -0.066 4.675 4.740 0.001 0.000 0.182 137 N C 1.425 176.947 175.510 0.019 0.000 1.018 137 N CA 1.268 54.338 53.050 0.033 0.000 0.876 137 N CB -0.402 38.105 38.487 0.033 0.000 0.972 137 N HN 0.599 nan 8.380 nan 0.000 0.434 138 A N 1.226 124.057 122.820 0.017 0.000 1.878 138 A HA 0.028 4.348 4.320 0.001 0.000 0.213 138 A C 1.921 179.503 177.584 -0.003 0.000 1.192 138 A CA 0.852 52.893 52.037 0.008 0.000 0.619 138 A CB -0.108 18.897 19.000 0.008 0.000 0.837 138 A HN 0.198 nan 8.150 nan 0.000 0.446 139 N N -1.474 117.221 118.700 -0.008 0.000 2.405 139 N HA 0.004 4.745 4.740 0.001 0.000 0.175 139 N C 0.077 175.554 175.510 -0.056 0.000 1.051 139 N CA 0.630 53.661 53.050 -0.032 0.000 0.899 139 N CB 0.243 38.706 38.487 -0.039 0.000 1.000 139 N HN 0.377 nan 8.380 nan 0.000 0.451 140 C N 3.702 122.974 119.300 -0.046 0.000 3.169 140 C HA 0.352 4.813 4.460 0.001 0.000 0.232 140 C C -1.291 173.680 174.990 -0.031 0.000 1.316 140 C CA -1.873 57.103 59.018 -0.069 0.000 1.545 140 C CB -0.120 27.557 27.740 -0.106 0.000 1.785 140 C HN 0.175 nan 8.230 nan 0.000 0.454 141 P HA -0.107 nan 4.420 nan 0.000 0.218 141 P C 1.496 178.796 177.300 0.001 0.000 1.148 141 P CA 1.439 64.537 63.100 -0.004 0.000 0.822 141 P CB 0.163 31.862 31.700 -0.003 0.000 0.784 142 S N -0.217 115.480 115.700 -0.005 0.000 2.442 142 S HA -0.018 4.452 4.470 0.001 0.000 0.236 142 S C 1.688 176.295 174.600 0.011 0.000 1.007 142 S CA 0.832 59.040 58.200 0.014 0.000 0.965 142 S CB -0.620 62.605 63.200 0.041 0.000 0.773 142 S HN 0.207 nan 8.310 nan 0.000 0.504 143 L N 0.856 122.068 121.223 -0.018 0.000 2.728 143 L HA 0.224 4.564 4.340 0.001 0.000 0.238 143 L C 0.351 177.230 176.870 0.016 0.000 1.143 143 L CA -0.112 54.719 54.840 -0.015 0.000 0.937 143 L CB -0.078 41.946 42.059 -0.059 0.000 1.225 143 L HN 0.186 nan 8.230 nan 0.000 0.507 144 Q N 1.317 121.132 119.800 0.024 0.000 2.286 144 Q HA -0.058 4.283 4.340 0.001 0.000 0.290 144 Q C 0.344 176.378 176.000 0.057 0.000 1.049 144 Q CA 0.286 56.113 55.803 0.039 0.000 0.923 144 Q CB 0.276 29.034 28.738 0.034 0.000 1.183 144 Q HN 0.270 nan 8.270 nan 0.000 0.383 145 N N 0.682 119.430 118.700 0.079 0.000 2.900 145 N HA -0.174 4.566 4.740 0.001 0.000 0.240 145 N C -1.126 174.487 175.510 0.172 0.000 0.953 145 N CA 1.324 54.454 53.050 0.133 0.000 0.950 145 N CB -0.554 38.001 38.487 0.114 0.000 1.102 145 N HN 0.511 nan 8.380 nan 0.000 0.593 146 K N 1.346 121.787 120.400 0.067 0.000 2.138 146 K HA 0.378 4.699 4.320 0.001 0.000 0.263 146 K C -2.304 174.177 176.600 -0.198 0.000 0.965 146 K CA -1.519 54.759 56.287 -0.016 0.000 0.868 146 K CB 1.382 33.880 32.500 -0.003 0.000 1.083 146 K HN -0.074 nan 8.250 nan 0.000 0.443 147 P HA 0.068 nan 4.420 nan 0.000 0.271 147 P C -1.290 175.833 177.300 -0.294 0.000 1.220 147 P CA -0.103 62.637 63.100 -0.600 0.000 0.768 147 P CB 0.606 31.778 31.700 -0.880 0.000 0.848 148 K N 3.679 123.932 120.400 -0.246 0.000 2.450 148 K HA 0.491 4.812 4.320 0.001 0.000 0.257 148 K C -0.109 176.267 176.600 -0.374 0.000 0.953 148 K CA -0.484 55.632 56.287 -0.285 0.000 0.844 148 K CB 1.665 34.088 32.500 -0.127 0.000 1.103 148 K HN 0.451 nan 8.250 nan 0.000 0.429 149 M N 3.186 122.441 119.600 -0.575 0.000 2.336 149 M HA 0.473 4.953 4.480 0.001 0.000 0.342 149 M C -1.043 174.625 176.300 -1.052 0.000 1.128 149 M CA -0.566 54.339 55.300 -0.657 0.000 1.016 149 M CB 0.868 33.150 32.600 -0.531 0.000 1.665 149 M HN 0.373 nan 8.290 nan 0.000 0.445 150 F N 2.307 121.786 119.950 -0.786 0.000 2.540 150 F HA 0.618 5.145 4.527 0.000 0.000 0.317 150 F C -1.030 174.290 175.800 -0.800 0.000 1.104 150 F CA -0.589 57.058 58.000 -0.588 0.000 0.913 150 F CB 1.401 40.302 39.000 -0.164 0.000 1.170 150 F HN 0.307 nan 8.300 nan 0.000 0.450 151 F N 3.870 123.913 119.950 0.156 0.000 2.507 151 F HA 0.611 5.138 4.527 0.000 0.000 0.328 151 F C -0.408 175.469 175.800 0.129 0.000 1.136 151 F CA -1.017 57.058 58.000 0.126 0.000 0.930 151 F CB 1.590 40.653 39.000 0.106 0.000 1.166 151 F HN 0.179 nan 8.300 nan 0.000 0.436 152 I N 3.179 123.902 120.570 0.255 0.000 2.420 152 I HA 0.269 4.439 4.170 0.001 0.000 0.282 152 I C -0.767 175.432 176.117 0.137 0.000 1.019 152 I CA -0.821 60.583 61.300 0.174 0.000 1.130 152 I CB 1.698 39.783 38.000 0.141 0.000 1.262 152 I HN 0.448 nan 8.210 nan 0.000 0.454 153 Q N 6.397 126.266 119.800 0.114 0.000 2.421 153 Q HA 0.759 5.100 4.340 0.001 0.000 0.242 153 Q C -1.146 174.888 176.000 0.056 0.000 1.024 153 Q CA -0.272 55.575 55.803 0.074 0.000 0.891 153 Q CB 1.174 29.945 28.738 0.054 0.000 1.222 153 Q HN 0.771 nan 8.270 nan 0.000 0.483 154 A N 2.442 125.295 122.820 0.055 0.000 2.590 154 A HA 0.496 4.816 4.320 0.001 0.000 0.296 154 A C -0.851 176.770 177.584 0.061 0.000 1.050 154 A CA -0.804 51.266 52.037 0.056 0.000 0.697 154 A CB 0.486 19.529 19.000 0.072 0.000 1.277 154 A HN 0.675 nan 8.150 nan 0.000 0.411 155 C N 0.479 119.827 119.300 0.080 0.000 2.700 155 C HA 0.441 4.901 4.460 0.001 0.000 0.397 155 C C 1.518 176.544 174.990 0.060 0.000 1.301 155 C CA 0.033 59.096 59.018 0.074 0.000 2.219 155 C CB -0.088 27.710 27.740 0.097 0.000 2.699 155 C HN 0.820 nan 8.230 nan 0.000 0.669 156 R N 0.969 121.496 120.500 0.044 0.000 2.662 156 R HA 0.438 4.779 4.340 0.001 0.000 0.396 156 R C 0.322 176.636 176.300 0.023 0.000 1.096 156 R CA 0.178 56.295 56.100 0.028 0.000 1.081 156 R CB 0.574 30.891 30.300 0.027 0.000 1.382 156 R HN 1.013 nan 8.270 nan 0.000 0.580 157 G N 0.848 109.666 108.800 0.032 0.000 2.356 157 G HA2 -0.082 3.878 3.960 0.001 0.000 0.300 157 G HA3 -0.082 3.878 3.960 0.001 0.000 0.300 157 G C -1.242 173.675 174.900 0.028 0.000 1.331 157 G CA -0.497 44.618 45.100 0.025 0.000 0.905 157 G HN 0.151 nan 8.290 nan 0.000 0.587 158 D N -0.870 119.542 120.400 0.019 0.000 2.431 158 D HA 0.161 4.801 4.640 0.001 0.000 0.213 158 D C 0.359 176.666 176.300 0.011 0.000 1.130 158 D CA -0.014 53.995 54.000 0.014 0.000 0.834 158 D CB 0.268 41.071 40.800 0.005 0.000 0.985 158 D HN 0.566 nan 8.370 nan 0.000 0.504 159 E N 0.529 120.736 120.200 0.012 0.000 2.316 159 E HA 0.245 4.595 4.350 0.001 0.000 0.275 159 E C -0.180 176.427 176.600 0.012 0.000 1.029 159 E CA -0.046 56.360 56.400 0.010 0.000 0.871 159 E CB 1.066 30.772 29.700 0.009 0.000 1.022 159 E HN -0.031 nan 8.360 nan 0.000 0.418 160 T N 2.108 116.668 114.554 0.010 0.000 2.845 160 T HA 0.052 4.403 4.350 0.001 0.000 0.288 160 T C -0.643 174.063 174.700 0.010 0.000 0.980 160 T CA -0.897 61.210 62.100 0.011 0.000 1.071 160 T CB 0.832 69.706 68.868 0.010 0.000 0.941 160 T HN 0.292 nan 8.240 nan 0.000 0.487 161 D N 3.100 123.507 120.400 0.011 0.000 2.339 161 D HA 0.269 4.909 4.640 0.001 0.000 0.241 161 D C 0.921 177.226 176.300 0.009 0.000 1.183 161 D CA -0.564 53.442 54.000 0.010 0.000 0.859 161 D CB 1.005 41.811 40.800 0.011 0.000 1.067 161 D HN 0.378 nan 8.370 nan 0.000 0.484 162 R N 2.222 122.726 120.500 0.007 0.000 2.235 162 R HA 0.260 4.601 4.340 0.001 0.000 0.213 162 R C 1.209 177.513 176.300 0.006 0.000 1.059 162 R CA 0.678 56.782 56.100 0.007 0.000 0.997 162 R CB -0.627 29.676 30.300 0.006 0.000 0.884 162 R HN 0.723 nan 8.270 nan 0.000 0.462 163 G N -0.725 108.079 108.800 0.007 0.000 2.795 163 G HA2 -0.158 3.803 3.960 0.001 0.000 0.664 163 G HA3 -0.158 3.803 3.960 0.001 0.000 0.664 163 G C -0.666 174.237 174.900 0.006 0.000 1.381 163 G CA -0.425 44.679 45.100 0.007 0.000 0.853 163 G HN 0.604 nan 8.290 nan 0.000 0.545 164 V N -2.662 117.256 119.914 0.006 0.000 2.925 164 V HA 0.803 4.924 4.120 0.001 0.000 0.311 164 V C -0.299 175.798 176.094 0.005 0.000 1.104 164 V CA -0.916 61.387 62.300 0.005 0.000 0.954 164 V CB 2.151 33.977 31.823 0.005 0.000 1.022 164 V HN 0.885 nan 8.190 nan 0.000 0.427 165 D N 2.529 122.931 120.400 0.004 0.000 2.362 165 D HA 0.224 4.865 4.640 0.001 0.000 0.242 165 D C 0.011 176.313 176.300 0.004 0.000 1.132 165 D CA 0.154 54.157 54.000 0.004 0.000 0.907 165 D CB 1.056 41.859 40.800 0.003 0.000 1.195 165 D HN 0.721 nan 8.370 nan 0.000 0.429 166 Q N 0.992 120.795 119.800 0.004 0.000 2.313 166 Q HA 0.073 4.413 4.340 0.001 0.000 0.266 166 Q C -0.101 175.901 176.000 0.003 0.000 0.989 166 Q CA -0.048 55.757 55.803 0.004 0.000 0.890 166 Q CB 0.942 29.682 28.738 0.004 0.000 1.200 166 Q HN 0.261 nan 8.270 nan 0.000 0.396 167 Q N 2.438 122.240 119.800 0.003 0.000 2.261 167 Q HA 0.083 4.424 4.340 0.001 0.000 0.252 167 Q C -0.880 175.122 176.000 0.003 0.000 0.915 167 Q CA 0.055 55.859 55.803 0.003 0.000 0.915 167 Q CB 0.909 29.649 28.738 0.003 0.000 1.204 167 Q HN 0.415 nan 8.270 nan 0.000 0.421 168 D N 0.000 120.402 120.400 0.003 0.000 6.856 168 D HA 0.000 4.640 4.640 0.001 0.000 0.175 168 D CA 0.000 54.002 54.000 0.003 0.000 0.868 168 D CB 0.000 40.801 40.800 0.002 0.000 0.688 168 D HN 0.000 nan 8.370 nan 0.000 0.683