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 2xkl_1_A DATA FIRST_RESID 24 DATA SEQUENCE PEHSQLTALG MDDTETPEPH LGLWYFIAGA ASTTEELATF DPVDNIVFNM DATA SEQUENCE AAGSAPRQLQ LRATIRTKSG VcVPRKWTYR LTEXXXXXXX XXXXXXXXXX DATA SEQUENCE DLFSSScPGG IMLKETGQGY QRFLLYNRSP HPPEKcVEEF QSLTSCLDFK DATA SEQUENCE AFLVTPRNQE AcPLSS 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 24 P HA 0.000 nan 4.420 nan 0.000 0.216 24 P C 0.000 177.082 177.300 -0.363 0.000 1.155 24 P CA 0.000 62.967 63.100 -0.221 0.000 0.800 24 P CB 0.000 31.660 31.700 -0.067 0.000 0.726 25 E N 2.433 122.408 120.200 -0.375 0.000 2.052 25 E HA 0.227 4.577 4.350 -0.000 0.000 0.283 25 E C -0.342 176.023 176.600 -0.392 0.000 1.071 25 E CA -0.021 56.211 56.400 -0.280 0.000 0.851 25 E CB 0.762 30.375 29.700 -0.145 0.000 1.066 25 E HN 0.559 nan 8.360 nan 0.000 0.396 26 H N -0.215 118.851 119.070 -0.006 0.000 2.670 26 H HA 0.225 4.781 4.556 -0.000 0.000 0.361 26 H C 0.223 175.561 175.328 0.016 0.000 1.169 26 H CA -0.714 55.322 56.048 -0.021 0.000 1.198 26 H CB 1.558 31.306 29.762 -0.023 0.000 1.700 26 H HN 0.287 nan 8.280 nan 0.000 0.542 27 S N 0.816 116.607 115.700 0.152 0.000 2.568 27 S HA -0.036 4.434 4.470 -0.000 0.000 0.282 27 S C -0.131 174.621 174.600 0.253 0.000 1.338 27 S CA -0.277 58.044 58.200 0.201 0.000 1.045 27 S CB 0.372 63.680 63.200 0.180 0.000 0.873 27 S HN 0.558 nan 8.310 nan 0.000 0.516 28 Q N 2.241 122.140 119.800 0.166 0.000 2.293 28 Q HA 0.583 4.923 4.340 -0.000 0.000 0.261 28 Q C -1.645 174.382 176.000 0.046 0.000 0.960 28 Q CA -0.731 55.129 55.803 0.094 0.000 0.882 28 Q CB 0.988 29.729 28.738 0.004 0.000 1.275 28 Q HN 0.513 nan 8.270 nan 0.000 0.445 29 L N 2.571 123.800 121.223 0.010 0.000 2.329 29 L HA 0.605 4.944 4.340 -0.000 0.000 0.279 29 L C -0.688 176.141 176.870 -0.068 0.000 1.014 29 L CA -0.116 54.671 54.840 -0.090 0.000 0.814 29 L CB 2.203 44.135 42.059 -0.212 0.000 1.257 29 L HN 0.659 nan 8.230 nan 0.000 0.424 30 T N 2.202 116.708 114.554 -0.080 0.000 2.840 30 T HA 0.683 5.033 4.350 -0.000 0.000 0.287 30 T C -0.172 174.488 174.700 -0.067 0.000 0.991 30 T CA -0.617 61.450 62.100 -0.055 0.000 0.964 30 T CB 1.577 70.424 68.868 -0.034 0.000 0.954 30 T HN 0.694 nan 8.240 nan 0.000 0.438 31 A N 3.236 126.014 122.820 -0.071 0.000 2.454 31 A HA 0.522 4.842 4.320 -0.000 0.000 0.260 31 A C 0.900 178.454 177.584 -0.050 0.000 1.106 31 A CA -0.285 51.696 52.037 -0.093 0.000 0.780 31 A CB -0.091 18.846 19.000 -0.104 0.000 1.044 31 A HN 0.994 nan 8.150 nan 0.000 0.498 32 L N 2.173 123.376 121.223 -0.034 0.000 2.575 32 L HA 0.398 4.738 4.340 -0.000 0.000 0.228 32 L C 1.084 177.981 176.870 0.046 0.000 1.075 32 L CA 0.762 55.623 54.840 0.035 0.000 0.867 32 L CB 0.400 42.523 42.059 0.107 0.000 1.097 32 L HN 0.917 nan 8.230 nan 0.000 0.485 33 G N 0.478 109.257 108.800 -0.036 0.000 2.361 33 G HA2 0.468 4.428 3.960 -0.000 0.000 0.299 33 G HA3 0.468 4.428 3.960 -0.000 0.000 0.299 33 G C -1.424 173.127 174.900 -0.581 0.000 1.544 33 G CA -0.524 44.529 45.100 -0.079 0.000 0.860 33 G HN -0.070 nan 8.290 nan 0.000 0.610 34 M N -0.175 119.052 119.600 -0.621 0.000 2.682 34 M HA 0.653 5.133 4.480 -0.000 0.000 0.272 34 M C -1.885 174.186 176.300 -0.381 0.000 1.232 34 M CA -0.962 53.806 55.300 -0.887 0.000 0.849 34 M CB 2.286 34.641 32.600 -0.408 0.000 1.695 34 M HN 0.443 nan 8.290 nan 0.000 0.481 35 D N 1.380 121.664 120.400 -0.194 0.000 2.348 35 D HA 0.109 4.749 4.640 -0.000 0.000 0.259 35 D C 0.001 176.321 176.300 0.032 0.000 1.296 35 D CA 0.467 54.511 54.000 0.075 0.000 0.931 35 D CB 0.397 41.301 40.800 0.172 0.000 1.067 35 D HN 0.602 nan 8.370 nan 0.000 0.503 36 D N 2.013 122.431 120.400 0.029 0.000 2.363 36 D HA -0.095 4.545 4.640 -0.000 0.000 0.220 36 D C 1.407 177.721 176.300 0.024 0.000 0.994 36 D CA 0.760 54.770 54.000 0.018 0.000 0.890 36 D CB 0.399 41.207 40.800 0.014 0.000 0.906 36 D HN 0.561 nan 8.370 nan 0.000 0.530 37 T N -2.418 112.156 114.554 0.033 0.000 3.060 37 T HA 0.029 4.379 4.350 -0.000 0.000 0.249 37 T C 0.841 175.551 174.700 0.016 0.000 1.079 37 T CA -0.240 61.875 62.100 0.025 0.000 1.013 37 T CB 0.644 69.529 68.868 0.030 0.000 0.975 37 T HN -0.215 nan 8.240 nan 0.000 0.518 38 E N 2.943 123.155 120.200 0.020 0.000 2.390 38 E HA 0.327 4.677 4.350 -0.000 0.000 0.261 38 E C 0.215 176.802 176.600 -0.022 0.000 1.076 38 E CA 0.238 56.635 56.400 -0.005 0.000 0.905 38 E CB 1.441 31.136 29.700 -0.008 0.000 0.984 38 E HN 0.651 nan 8.360 nan 0.000 0.427 39 T N -0.387 114.136 114.554 -0.051 0.000 2.924 39 T HA 0.660 5.010 4.350 -0.000 0.000 0.291 39 T C -2.251 172.384 174.700 -0.109 0.000 1.045 39 T CA -1.636 60.430 62.100 -0.057 0.000 1.015 39 T CB 1.779 70.621 68.868 -0.042 0.000 1.103 39 T HN 0.178 nan 8.240 nan 0.000 0.496 40 P HA 0.257 nan 4.420 nan 0.000 0.312 40 P C -0.182 177.102 177.300 -0.026 0.000 1.308 40 P CA -0.556 62.512 63.100 -0.053 0.000 0.743 40 P CB 0.385 32.056 31.700 -0.049 0.000 1.364 41 E N -0.255 119.946 120.200 0.001 0.000 2.458 41 E HA -0.050 4.300 4.350 -0.000 0.000 0.264 41 E C -1.891 174.760 176.600 0.084 0.000 1.097 41 E CA -0.933 55.479 56.400 0.021 0.000 0.973 41 E CB -1.058 28.640 29.700 -0.004 0.000 0.963 41 E HN 0.187 nan 8.360 nan 0.000 0.451 42 P HA -0.141 nan 4.420 nan 0.000 0.217 42 P C 0.637 178.183 177.300 0.409 0.000 1.148 42 P CA 1.495 64.823 63.100 0.379 0.000 0.828 42 P CB -0.093 31.705 31.700 0.164 0.000 0.783 43 H N -2.243 116.943 119.070 0.193 0.000 2.547 43 H HA 0.157 4.713 4.556 -0.000 0.000 0.266 43 H C 0.675 176.067 175.328 0.107 0.000 0.988 43 H CA -0.447 55.688 56.048 0.146 0.000 1.147 43 H CB -0.069 29.747 29.762 0.089 0.000 1.365 43 H HN 0.123 nan 8.280 nan 0.000 0.589 44 L N -0.007 121.328 121.223 0.187 0.000 2.333 44 L HA 0.466 4.806 4.340 -0.000 0.000 0.269 44 L C 0.747 177.603 176.870 -0.022 0.000 1.010 44 L CA -0.479 54.403 54.840 0.069 0.000 0.818 44 L CB 2.028 44.106 42.059 0.031 0.000 1.306 44 L HN 0.415 nan 8.230 nan 0.000 0.430 45 G N 1.583 110.341 108.800 -0.071 0.000 2.741 45 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.222 45 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.222 45 G C -1.044 173.700 174.900 -0.259 0.000 1.364 45 G CA -0.742 44.254 45.100 -0.174 0.000 0.866 45 G HN 0.486 nan 8.290 nan 0.000 0.555 46 L N -1.286 119.702 121.223 -0.390 0.000 2.334 46 L HA 0.812 5.152 4.340 -0.000 0.000 0.272 46 L C -0.129 176.241 176.870 -0.834 0.000 1.020 46 L CA -0.822 53.709 54.840 -0.514 0.000 0.812 46 L CB 1.759 43.528 42.059 -0.485 0.000 1.264 46 L HN 0.651 nan 8.230 nan 0.000 0.439 47 W N -0.043 120.707 121.300 -0.917 0.000 2.882 47 W HA 0.589 5.249 4.660 -0.000 0.000 0.345 47 W C -1.086 174.625 176.519 -1.346 0.000 1.125 47 W CA -0.299 56.441 57.345 -1.009 0.000 1.167 47 W CB 1.441 30.097 29.460 -1.340 0.000 1.431 47 W HN 0.133 nan 8.180 nan 0.000 0.543 48 Y N 0.926 121.131 120.300 -0.158 0.000 2.462 48 Y HA 0.395 4.945 4.550 -0.000 0.000 0.346 48 Y C -0.633 175.434 175.900 0.278 0.000 0.976 48 Y CA -1.592 56.507 58.100 -0.001 0.000 1.044 48 Y CB 1.422 39.867 38.460 -0.025 0.000 1.230 48 Y HN 0.277 nan 8.280 nan 0.000 0.455 49 F N 4.512 124.677 119.950 0.358 0.000 2.421 49 F HA 0.281 4.808 4.527 -0.000 0.000 0.358 49 F C 0.162 176.061 175.800 0.164 0.000 1.115 49 F CA -0.305 57.881 58.000 0.310 0.000 1.160 49 F CB 0.472 39.589 39.000 0.196 0.000 1.123 49 F HN 0.462 nan 8.300 nan 0.000 0.508 50 I N 4.819 125.215 120.570 -0.290 0.000 2.810 50 I HA 0.335 4.505 4.170 -0.000 0.000 0.262 50 I C 0.836 176.562 176.117 -0.653 0.000 1.131 50 I CA 0.490 61.570 61.300 -0.366 0.000 1.453 50 I CB -1.063 36.853 38.000 -0.140 0.000 1.161 50 I HN 0.587 nan 8.210 nan 0.000 0.444 51 A N -0.381 121.894 122.820 -0.909 0.000 2.567 51 A HA 0.710 5.030 4.320 -0.000 0.000 0.291 51 A C -0.675 176.662 177.584 -0.411 0.000 1.048 51 A CA 0.046 51.674 52.037 -0.681 0.000 0.661 51 A CB 0.846 19.643 19.000 -0.337 0.000 1.288 51 A HN 0.235 nan 8.150 nan 0.000 0.424 52 G N -0.769 107.901 108.800 -0.217 0.000 2.620 52 G HA2 0.880 4.840 3.960 -0.000 0.000 0.301 52 G HA3 0.880 4.840 3.960 -0.000 0.000 0.301 52 G C -0.688 174.289 174.900 0.128 0.000 1.347 52 G CA 0.191 45.379 45.100 0.147 0.000 0.971 52 G HN 2.028 nan 8.290 nan 0.000 0.488 53 A N -0.092 122.938 122.820 0.350 0.000 2.449 53 A HA 1.048 5.368 4.320 -0.000 0.000 0.302 53 A C -0.161 177.652 177.584 0.382 0.000 1.048 53 A CA 0.015 52.249 52.037 0.329 0.000 0.708 53 A CB 1.797 20.936 19.000 0.232 0.000 1.274 53 A HN 2.311 nan 8.150 nan 0.000 0.410 54 A N 0.107 123.161 122.820 0.390 0.000 2.568 54 A HA 0.755 5.075 4.320 -0.000 0.000 0.291 54 A C 0.757 178.610 177.584 0.449 0.000 1.159 54 A CA 0.355 52.628 52.037 0.394 0.000 0.679 54 A CB 0.231 19.385 19.000 0.257 0.000 1.285 54 A HN 1.976 nan 8.150 nan 0.000 0.428 55 S N -1.019 114.921 115.700 0.399 0.000 2.486 55 S HA 0.234 4.704 4.470 -0.000 0.000 0.220 55 S C 0.766 175.446 174.600 0.133 0.000 1.011 55 S CA 1.317 59.644 58.200 0.212 0.000 0.921 55 S CB -0.457 62.794 63.200 0.086 0.000 0.785 55 S HN 1.914 nan 8.310 nan 0.000 0.517 56 T N -1.320 113.319 114.554 0.143 0.000 2.916 56 T HA 0.524 4.874 4.350 -0.000 0.000 0.292 56 T C 1.049 175.816 174.700 0.110 0.000 1.055 56 T CA -0.020 62.141 62.100 0.103 0.000 1.009 56 T CB 1.406 70.319 68.868 0.075 0.000 1.118 56 T HN 0.147 nan 8.240 nan 0.000 0.497 57 T N -0.715 113.892 114.554 0.089 0.000 2.821 57 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 57 T C 1.446 176.186 174.700 0.066 0.000 1.046 57 T CA 1.307 63.460 62.100 0.089 0.000 1.139 57 T CB -0.674 68.239 68.868 0.074 0.000 0.871 57 T HN 0.677 nan 8.240 nan 0.000 0.454 58 E N 1.839 122.065 120.200 0.043 0.000 2.147 58 E HA -0.139 4.211 4.350 -0.000 0.000 0.199 58 E C 2.033 178.628 176.600 -0.008 0.000 1.005 58 E CA 1.461 57.867 56.400 0.009 0.000 0.810 58 E CB -0.386 29.317 29.700 0.005 0.000 0.736 58 E HN 0.728 nan 8.360 nan 0.000 0.460 59 E N -0.684 119.539 120.200 0.038 0.000 2.511 59 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 59 E C 1.002 177.644 176.600 0.069 0.000 1.066 59 E CA 0.229 56.654 56.400 0.041 0.000 0.871 59 E CB 0.239 30.009 29.700 0.116 0.000 0.863 59 E HN 0.257 nan 8.360 nan 0.000 0.520 60 L N -1.387 119.887 121.223 0.085 0.000 2.948 60 L HA 0.283 4.623 4.340 -0.000 0.000 0.259 60 L C 2.059 178.987 176.870 0.096 0.000 1.136 60 L CA 0.133 55.090 54.840 0.196 0.000 0.959 60 L CB 0.195 42.413 42.059 0.265 0.000 1.370 60 L HN 0.040 nan 8.230 nan 0.000 0.552 61 A N 0.164 122.987 122.820 0.005 0.000 1.997 61 A HA -0.286 4.034 4.320 -0.000 0.000 0.221 61 A C 2.261 179.792 177.584 -0.087 0.000 1.172 61 A CA 2.637 54.666 52.037 -0.014 0.000 0.645 61 A CB -0.841 18.142 19.000 -0.028 0.000 0.813 61 A HN 0.310 nan 8.150 nan 0.000 0.454 62 T N -1.564 112.826 114.554 -0.275 0.000 2.849 62 T HA -0.125 4.225 4.350 -0.000 0.000 0.270 62 T C 1.004 175.515 174.700 -0.314 0.000 1.066 62 T CA 1.626 63.489 62.100 -0.395 0.000 1.130 62 T CB -0.488 67.994 68.868 -0.643 0.000 0.864 62 T HN 0.433 nan 8.240 nan 0.000 0.481 63 F N 0.911 120.902 119.950 0.068 0.000 2.765 63 F HA 0.276 4.803 4.527 -0.000 0.000 0.302 63 F C 1.923 177.797 175.800 0.124 0.000 1.111 63 F CA -0.567 57.516 58.000 0.137 0.000 1.359 63 F CB -0.257 38.890 39.000 0.245 0.000 1.097 63 F HN 0.092 nan 8.300 nan 0.000 0.577 64 D N 1.338 121.863 120.400 0.209 0.000 2.133 64 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 64 D C -0.519 175.866 176.300 0.141 0.000 0.997 64 D CA 1.525 55.618 54.000 0.155 0.000 0.840 64 D CB -1.513 39.346 40.800 0.098 0.000 0.947 64 D HN 0.225 nan 8.370 nan 0.000 0.452 65 P HA 0.009 nan 4.420 nan 0.000 0.245 65 P C -0.000 177.387 177.300 0.145 0.000 1.212 65 P CA 0.133 63.303 63.100 0.116 0.000 0.774 65 P CB 0.295 32.050 31.700 0.092 0.000 0.999 66 V N 1.034 121.069 119.914 0.202 0.000 2.530 66 V HA 0.023 4.143 4.120 -0.000 0.000 0.282 66 V C 1.455 177.655 176.094 0.176 0.000 1.048 66 V CA 0.457 62.893 62.300 0.227 0.000 0.997 66 V CB 1.007 33.042 31.823 0.353 0.000 0.987 66 V HN -0.001 nan 8.190 nan 0.000 0.477 67 D N 3.725 124.216 120.400 0.151 0.000 2.202 67 D HA 0.039 4.679 4.640 -0.000 0.000 0.214 67 D C 0.518 176.897 176.300 0.132 0.000 0.967 67 D CA 0.902 54.977 54.000 0.124 0.000 0.871 67 D CB 0.390 41.252 40.800 0.103 0.000 1.020 67 D HN 0.847 nan 8.370 nan 0.000 0.474 68 N N -1.211 117.586 118.700 0.162 0.000 2.823 68 N HA 0.345 5.085 4.740 -0.000 0.000 0.251 68 N C -1.726 173.934 175.510 0.250 0.000 1.392 68 N CA -0.816 52.346 53.050 0.187 0.000 0.864 68 N CB 1.296 39.865 38.487 0.136 0.000 1.481 68 N HN -0.050 nan 8.380 nan 0.000 0.508 69 I N 0.683 121.448 120.570 0.325 0.000 2.478 69 I HA 0.455 4.625 4.170 -0.000 0.000 0.287 69 I C -0.900 175.408 176.117 0.319 0.000 1.042 69 I CA -1.370 60.130 61.300 0.334 0.000 1.067 69 I CB 1.894 40.136 38.000 0.402 0.000 1.233 69 I HN 0.460 nan 8.210 nan 0.000 0.431 70 V N 8.116 128.133 119.914 0.171 0.000 2.472 70 V HA 0.714 4.834 4.120 -0.000 0.000 0.290 70 V C -0.973 175.120 176.094 -0.002 0.000 1.037 70 V CA -0.169 62.065 62.300 -0.111 0.000 0.908 70 V CB 1.484 33.229 31.823 -0.130 0.000 0.985 70 V HN 0.643 nan 8.190 nan 0.000 0.454 71 F N 4.724 124.538 119.950 -0.227 0.000 2.686 71 F HA 0.644 5.171 4.527 -0.000 0.000 0.311 71 F C -0.910 174.856 175.800 -0.057 0.000 1.128 71 F CA -1.157 56.764 58.000 -0.132 0.000 0.946 71 F CB 1.460 40.392 39.000 -0.113 0.000 1.336 71 F HN 0.603 nan 8.300 nan 0.000 0.457 72 N N 1.451 120.258 118.700 0.178 0.000 2.292 72 N HA 0.620 5.360 4.740 -0.000 0.000 0.303 72 N C -1.691 174.006 175.510 0.312 0.000 1.140 72 N CA -0.887 52.275 53.050 0.186 0.000 0.788 72 N CB 2.784 41.312 38.487 0.069 0.000 1.361 72 N HN 0.738 nan 8.380 nan 0.000 0.489 73 M N 1.183 120.978 119.600 0.325 0.000 2.294 73 M HA 0.545 5.025 4.480 -0.000 0.000 0.335 73 M C -0.757 175.611 176.300 0.113 0.000 1.079 73 M CA -0.572 54.882 55.300 0.256 0.000 0.982 73 M CB 2.106 34.891 32.600 0.308 0.000 1.651 73 M HN 0.772 nan 8.290 nan 0.000 0.437 74 A N 2.084 124.866 122.820 -0.064 0.000 2.401 74 A HA 0.925 5.245 4.320 -0.000 0.000 0.310 74 A C -0.537 176.781 177.584 -0.444 0.000 1.075 74 A CA -0.825 51.045 52.037 -0.277 0.000 0.746 74 A CB 1.255 20.187 19.000 -0.113 0.000 1.277 74 A HN 0.901 nan 8.150 nan 0.000 0.425 75 A N 0.299 122.744 122.820 -0.626 0.000 2.498 75 A HA 0.462 4.782 4.320 -0.000 0.000 0.239 75 A C 1.182 178.685 177.584 -0.136 0.000 1.068 75 A CA 0.392 52.244 52.037 -0.309 0.000 0.766 75 A CB -0.091 18.811 19.000 -0.162 0.000 1.003 75 A HN 1.884 nan 8.150 nan 0.000 0.497 76 G N 0.297 109.055 108.800 -0.070 0.000 3.327 76 G HA2 0.329 4.289 3.960 -0.000 0.000 0.240 76 G HA3 0.329 4.289 3.960 -0.000 0.000 0.240 76 G C 0.888 175.771 174.900 -0.028 0.000 1.222 76 G CA 1.146 46.218 45.100 -0.046 0.000 0.871 76 G HN 1.844 nan 8.290 nan 0.000 0.525 77 S N -1.496 114.189 115.700 -0.024 0.000 1.797 77 S HA -0.324 4.146 4.470 -0.000 0.000 0.222 77 S C 1.456 176.057 174.600 0.002 0.000 0.922 77 S CA 1.896 60.090 58.200 -0.010 0.000 1.575 77 S CB -1.608 61.585 63.200 -0.011 0.000 2.104 77 S HN 1.737 nan 8.310 nan 0.000 0.544 78 A N 3.058 125.882 122.820 0.006 0.000 2.351 78 A HA 0.629 4.949 4.320 -0.000 0.000 0.257 78 A C -2.246 175.351 177.584 0.022 0.000 1.087 78 A CA -0.532 51.516 52.037 0.019 0.000 0.798 78 A CB -0.004 19.015 19.000 0.031 0.000 1.033 78 A HN 0.545 nan 8.150 nan 0.000 0.488 79 P HA 0.470 nan 4.420 nan 0.000 0.282 79 P C -0.233 177.090 177.300 0.038 0.000 1.249 79 P CA -0.362 62.756 63.100 0.030 0.000 0.806 79 P CB 0.575 32.291 31.700 0.028 0.000 0.984 80 R N -0.542 119.982 120.500 0.039 0.000 3.423 80 R HA -0.187 4.153 4.340 -0.000 0.000 0.271 80 R C -0.677 175.653 176.300 0.051 0.000 1.093 80 R CA 0.952 57.079 56.100 0.045 0.000 0.730 80 R CB -2.224 28.101 30.300 0.042 0.000 1.190 80 R HN 0.607 nan 8.270 nan 0.000 0.437 81 Q N -0.292 119.533 119.800 0.042 0.000 2.372 81 Q HA 0.574 4.914 4.340 -0.000 0.000 0.273 81 Q C -1.424 174.591 176.000 0.025 0.000 1.078 81 Q CA -1.224 54.596 55.803 0.029 0.000 0.806 81 Q CB 2.138 30.877 28.738 0.001 0.000 1.332 81 Q HN 0.142 nan 8.270 nan 0.000 0.435 82 L N 1.915 123.169 121.223 0.051 0.000 2.365 82 L HA 0.402 4.742 4.340 -0.000 0.000 0.273 82 L C -1.340 175.594 176.870 0.107 0.000 1.000 82 L CA -0.058 54.819 54.840 0.061 0.000 0.819 82 L CB 1.958 44.059 42.059 0.069 0.000 1.284 82 L HN 0.546 nan 8.230 nan 0.000 0.418 83 Q N 4.722 124.556 119.800 0.055 0.000 2.331 83 Q HA 0.505 4.845 4.340 -0.000 0.000 0.267 83 Q C -1.492 174.579 176.000 0.119 0.000 1.006 83 Q CA -0.944 54.912 55.803 0.087 0.000 0.818 83 Q CB 2.455 31.198 28.738 0.008 0.000 1.276 83 Q HN 0.410 nan 8.270 nan 0.000 0.450 84 L N 3.035 124.377 121.223 0.199 0.000 2.272 84 L HA 0.392 4.732 4.340 -0.000 0.000 0.289 84 L C -0.138 176.762 176.870 0.049 0.000 1.032 84 L CA 0.077 55.011 54.840 0.157 0.000 0.810 84 L CB 1.075 43.226 42.059 0.154 0.000 1.205 84 L HN 0.364 nan 8.230 nan 0.000 0.422 85 R N 2.633 123.156 120.500 0.038 0.000 2.255 85 R HA 0.831 5.171 4.340 -0.000 0.000 0.326 85 R C -0.625 175.657 176.300 -0.030 0.000 0.986 85 R CA -0.396 55.671 56.100 -0.054 0.000 0.847 85 R CB 1.489 31.771 30.300 -0.031 0.000 1.111 85 R HN 0.734 nan 8.270 nan 0.000 0.452 86 A N 1.836 124.554 122.820 -0.170 0.000 2.469 86 A HA 0.716 5.036 4.320 -0.000 0.000 0.299 86 A C -0.876 176.621 177.584 -0.146 0.000 1.098 86 A CA -0.716 51.248 52.037 -0.121 0.000 0.737 86 A CB 2.056 20.894 19.000 -0.269 0.000 1.312 86 A HN 0.542 nan 8.150 nan 0.000 0.414 87 T N 1.792 116.316 114.554 -0.050 0.000 2.840 87 T HA 0.487 4.837 4.350 -0.000 0.000 0.287 87 T C -0.438 174.276 174.700 0.023 0.000 0.991 87 T CA -0.014 62.061 62.100 -0.042 0.000 0.964 87 T CB 0.567 69.423 68.868 -0.020 0.000 0.954 87 T HN 0.450 nan 8.240 nan 0.000 0.438 88 I N 3.053 123.636 120.570 0.021 0.000 2.352 88 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 88 I C 0.601 176.775 176.117 0.094 0.000 1.036 88 I CA -0.700 60.659 61.300 0.098 0.000 1.336 88 I CB 0.706 38.781 38.000 0.124 0.000 1.407 88 I HN 0.330 nan 8.210 nan 0.000 0.497 89 R N 4.787 125.357 120.500 0.117 0.000 2.298 89 R HA 0.264 4.604 4.340 -0.000 0.000 0.310 89 R C -0.414 175.954 176.300 0.113 0.000 1.068 89 R CA 0.094 56.255 56.100 0.101 0.000 0.957 89 R CB 0.789 31.150 30.300 0.102 0.000 1.003 89 R HN 0.558 nan 8.270 nan 0.000 0.454 90 T N 3.806 118.415 114.554 0.092 0.000 2.909 90 T HA 0.178 4.528 4.350 -0.000 0.000 0.286 90 T C 0.864 175.614 174.700 0.084 0.000 1.002 90 T CA -0.580 61.576 62.100 0.092 0.000 1.074 90 T CB 1.047 69.959 68.868 0.073 0.000 0.984 90 T HN 0.597 nan 8.240 nan 0.000 0.495 91 K N 1.303 121.755 120.400 0.087 0.000 2.074 91 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 91 K C 2.312 178.948 176.600 0.059 0.000 1.048 91 K CA 1.768 58.100 56.287 0.075 0.000 0.926 91 K CB -0.159 32.386 32.500 0.075 0.000 0.713 91 K HN 0.651 nan 8.250 nan 0.000 0.444 92 S N -0.772 114.961 115.700 0.055 0.000 2.603 92 S HA 0.021 4.491 4.470 -0.000 0.000 0.229 92 S C 1.384 176.009 174.600 0.041 0.000 0.972 92 S CA 0.799 59.026 58.200 0.044 0.000 0.935 92 S CB 0.113 63.337 63.200 0.040 0.000 0.769 92 S HN 0.507 nan 8.310 nan 0.000 0.536 93 G N 0.080 108.908 108.800 0.047 0.000 2.213 93 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 93 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 93 G C 0.211 175.136 174.900 0.041 0.000 0.992 93 G CA 0.049 45.175 45.100 0.043 0.000 0.632 93 G HN 1.491 nan 8.290 nan 0.000 0.511 94 V N -1.784 118.154 119.914 0.040 0.000 3.262 94 V HA 0.806 4.926 4.120 -0.000 0.000 0.313 94 V C 0.687 176.804 176.094 0.038 0.000 1.070 94 V CA -0.714 61.606 62.300 0.034 0.000 1.049 94 V CB 1.553 33.393 31.823 0.028 0.000 1.157 94 V HN 0.642 nan 8.190 nan 0.000 0.454 95 c N 1.756 120.372 118.600 0.028 0.000 2.319 95 c HA 0.694 5.264 4.570 -0.000 0.000 0.323 95 c C 0.039 174.136 174.090 0.010 0.000 1.277 95 c CA -0.397 55.947 56.329 0.024 0.000 1.517 95 c CB 0.405 42.926 42.510 0.018 0.000 2.206 95 c HN 1.011 nan 8.230 nan 0.000 0.486 96 V N 5.808 125.727 119.914 0.009 0.000 2.313 96 V HA 0.580 4.700 4.120 -0.000 0.000 0.278 96 V C -2.636 173.419 176.094 -0.065 0.000 1.017 96 V CA -1.851 60.440 62.300 -0.016 0.000 0.823 96 V CB 1.289 33.114 31.823 0.003 0.000 1.010 96 V HN 0.764 nan 8.190 nan 0.000 0.443 97 P HA 0.534 nan 4.420 nan 0.000 0.272 97 P C -0.950 176.213 177.300 -0.228 0.000 1.223 97 P CA -0.225 62.793 63.100 -0.136 0.000 0.784 97 P CB 0.615 32.256 31.700 -0.099 0.000 0.923 98 R N 0.902 121.186 120.500 -0.359 0.000 2.566 98 R HA 0.439 4.779 4.340 -0.000 0.000 0.271 98 R C -1.165 174.758 176.300 -0.629 0.000 1.071 98 R CA -0.568 55.158 56.100 -0.624 0.000 0.915 98 R CB 1.712 31.340 30.300 -1.121 0.000 1.228 98 R HN 0.271 nan 8.270 nan 0.000 0.449 99 K N 3.371 123.451 120.400 -0.535 0.000 2.535 99 K HA 0.360 4.680 4.320 -0.000 0.000 0.253 99 K C -1.413 175.048 176.600 -0.233 0.000 0.953 99 K CA -0.561 55.532 56.287 -0.324 0.000 0.863 99 K CB 0.929 33.330 32.500 -0.164 0.000 1.111 99 K HN 0.391 nan 8.250 nan 0.000 0.431 100 W N 2.339 123.587 121.300 -0.087 0.000 2.529 100 W HA 0.238 4.898 4.660 0.000 0.000 0.321 100 W C 0.243 176.623 176.519 -0.232 0.000 1.047 100 W CA -0.814 56.416 57.345 -0.192 0.000 1.216 100 W CB 1.721 31.075 29.460 -0.177 0.000 1.357 100 W HN 0.458 nan 8.180 nan 0.000 0.489 101 T N 2.929 117.388 114.554 -0.157 0.000 2.797 101 T HA 0.681 5.031 4.350 -0.000 0.000 0.279 101 T C -1.165 173.231 174.700 -0.507 0.000 0.991 101 T CA -0.071 61.867 62.100 -0.270 0.000 0.979 101 T CB 0.743 69.416 68.868 -0.325 0.000 0.943 101 T HN 0.206 nan 8.240 nan 0.000 0.444 102 Y N 1.492 121.681 120.300 -0.185 0.000 2.549 102 Y HA 0.593 5.143 4.550 -0.000 0.000 0.339 102 Y C 0.738 176.596 175.900 -0.069 0.000 1.053 102 Y CA -1.450 56.596 58.100 -0.091 0.000 1.105 102 Y CB 1.539 39.977 38.460 -0.037 0.000 1.258 102 Y HN 0.538 nan 8.280 nan 0.000 0.478 103 R N 2.052 122.679 120.500 0.213 0.000 2.357 103 R HA 0.452 4.792 4.340 -0.000 0.000 0.296 103 R C -1.303 175.065 176.300 0.114 0.000 1.052 103 R CA -0.360 55.834 56.100 0.157 0.000 0.988 103 R CB 0.443 30.839 30.300 0.160 0.000 1.025 103 R HN 0.726 nan 8.270 nan 0.000 0.469 104 L N 2.547 123.815 121.223 0.075 0.000 2.357 104 L HA 0.252 4.592 4.340 -0.000 0.000 0.273 104 L C 0.622 177.510 176.870 0.030 0.000 1.080 104 L CA -0.451 54.414 54.840 0.042 0.000 0.803 104 L CB 1.757 43.839 42.059 0.039 0.000 1.174 104 L HN 0.661 nan 8.230 nan 0.000 0.443 105 T N 1.542 116.102 114.554 0.011 0.000 2.926 105 T HA 0.058 4.408 4.350 -0.000 0.000 0.307 105 T C 0.190 174.895 174.700 0.008 0.000 1.059 105 T CA -0.267 61.836 62.100 0.004 0.000 1.122 105 T CB 0.994 69.857 68.868 -0.009 0.000 0.972 105 T HN 0.438 nan 8.240 nan 0.000 0.545 125 L N 0.555 121.705 121.223 -0.123 0.000 1.997 125 L HA -0.032 4.308 4.340 -0.000 0.000 0.216 125 L C 1.779 178.381 176.870 -0.447 0.000 1.074 125 L CA 2.069 56.694 54.840 -0.359 0.000 0.763 125 L CB -0.556 41.137 42.059 -0.611 0.000 0.890 125 L HN 0.418 nan 8.230 nan 0.000 0.434 126 F N -2.017 117.956 119.950 0.037 0.000 2.698 126 F HA 0.070 4.597 4.527 -0.000 0.000 0.295 126 F C 2.645 178.465 175.800 0.034 0.000 1.124 126 F CA 0.708 58.732 58.000 0.040 0.000 1.426 126 F CB -0.676 38.350 39.000 0.044 0.000 1.120 126 F HN 0.141 nan 8.300 nan 0.000 0.583 127 S N -1.147 114.641 115.700 0.147 0.000 2.419 127 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 127 S C 1.940 176.575 174.600 0.058 0.000 1.019 127 S CA 1.908 60.164 58.200 0.093 0.000 0.982 127 S CB -0.142 63.096 63.200 0.064 0.000 0.789 127 S HN 0.332 nan 8.310 nan 0.000 0.490 128 S N -1.901 113.819 115.700 0.033 0.000 3.050 128 S HA 0.220 4.690 4.470 -0.000 0.000 0.261 128 S C 1.629 176.232 174.600 0.005 0.000 1.057 128 S CA 0.576 58.787 58.200 0.019 0.000 1.012 128 S CB -0.655 62.549 63.200 0.007 0.000 0.919 128 S HN 0.443 nan 8.310 nan 0.000 0.429 129 S N 0.559 116.242 115.700 -0.029 0.000 2.355 129 S HA 0.051 4.521 4.470 -0.000 0.000 0.222 129 S C 0.630 175.215 174.600 -0.026 0.000 1.031 129 S CA 1.156 59.330 58.200 -0.043 0.000 0.993 129 S CB -0.184 62.965 63.200 -0.085 0.000 0.859 129 S HN 0.670 nan 8.310 nan 0.000 0.453 130 c N 3.695 122.275 118.600 -0.033 0.000 2.787 130 c HA 0.395 4.965 4.570 -0.000 0.000 0.265 130 c C -2.512 171.694 174.090 0.195 0.000 1.190 130 c CA -2.112 54.255 56.329 0.063 0.000 1.616 130 c CB -0.214 42.298 42.510 0.004 0.000 1.732 130 c HN 0.365 nan 8.230 nan 0.000 0.433 131 P HA 0.198 nan 4.420 nan 0.000 0.268 131 P C 0.929 178.316 177.300 0.145 0.000 1.205 131 P CA 1.401 64.579 63.100 0.130 0.000 0.771 131 P CB 0.628 32.372 31.700 0.074 0.000 0.858 132 G N 1.417 110.299 108.800 0.137 0.000 2.155 132 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.257 132 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.257 132 G C 0.517 175.569 174.900 0.253 0.000 0.983 132 G CA 0.025 45.198 45.100 0.120 0.000 0.676 132 G HN 0.919 nan 8.290 nan 0.000 0.528 133 G N -0.960 108.037 108.800 0.328 0.000 2.462 133 G HA2 0.723 4.683 3.960 -0.000 0.000 0.319 133 G HA3 0.723 4.683 3.960 -0.000 0.000 0.319 133 G C -0.577 174.367 174.900 0.073 0.000 1.171 133 G CA -0.336 45.013 45.100 0.414 0.000 0.920 133 G HN 1.067 nan 8.290 nan 0.000 0.499 134 I N 0.171 120.732 120.570 -0.016 0.000 2.722 134 I HA 0.501 4.671 4.170 -0.000 0.000 0.292 134 I C -1.000 174.957 176.117 -0.266 0.000 1.267 134 I CA -1.035 59.999 61.300 -0.444 0.000 1.036 134 I CB 2.136 39.882 38.000 -0.423 0.000 1.281 134 I HN 0.567 nan 8.210 nan 0.000 0.423 135 M N 8.243 127.714 119.600 -0.215 0.000 2.294 135 M HA 0.602 5.082 4.480 -0.000 0.000 0.335 135 M C -2.010 174.204 176.300 -0.143 0.000 1.079 135 M CA -0.465 54.814 55.300 -0.035 0.000 0.982 135 M CB 1.320 34.127 32.600 0.345 0.000 1.651 135 M HN 0.503 nan 8.290 nan 0.000 0.437 136 L N 3.622 124.711 121.223 -0.222 0.000 2.341 136 L HA 0.625 4.965 4.340 -0.000 0.000 0.267 136 L C -0.771 176.065 176.870 -0.056 0.000 1.009 136 L CA -0.984 53.742 54.840 -0.189 0.000 0.819 136 L CB 2.204 44.054 42.059 -0.348 0.000 1.323 136 L HN 0.679 nan 8.230 nan 0.000 0.425 137 K N 2.026 122.389 120.400 -0.061 0.000 2.307 137 K HA 0.321 4.641 4.320 -0.000 0.000 0.263 137 K C -0.943 175.562 176.600 -0.159 0.000 0.973 137 K CA -0.462 55.748 56.287 -0.128 0.000 0.846 137 K CB 1.636 34.076 32.500 -0.100 0.000 1.100 137 K HN 0.601 nan 8.250 nan 0.000 0.438 138 E N 2.933 123.033 120.200 -0.165 0.000 2.175 138 E HA 0.248 4.598 4.350 -0.000 0.000 0.278 138 E C -1.361 175.178 176.600 -0.102 0.000 0.969 138 E CA -0.465 55.897 56.400 -0.064 0.000 0.796 138 E CB 1.714 31.440 29.700 0.043 0.000 1.104 138 E HN 0.499 nan 8.360 nan 0.000 0.395 139 T N 2.186 116.651 114.554 -0.149 0.000 2.933 139 T HA 0.706 5.056 4.350 -0.000 0.000 0.305 139 T C -0.852 173.491 174.700 -0.595 0.000 1.092 139 T CA -0.364 61.483 62.100 -0.422 0.000 1.008 139 T CB 1.606 70.313 68.868 -0.268 0.000 1.102 139 T HN 0.671 nan 8.240 nan 0.000 0.469 140 G N 1.157 109.206 108.800 -1.252 0.000 2.645 140 G HA2 0.518 4.478 3.960 -0.000 0.000 0.292 140 G HA3 0.518 4.478 3.960 -0.000 0.000 0.292 140 G C -1.390 173.157 174.900 -0.588 0.000 1.415 140 G CA -0.723 43.940 45.100 -0.729 0.000 0.785 140 G HN 0.590 nan 8.290 nan 0.000 0.483 141 Q N -0.015 119.683 119.800 -0.170 0.000 2.244 141 Q HA 0.443 4.783 4.340 -0.000 0.000 0.278 141 Q C 1.222 177.240 176.000 0.029 0.000 1.093 141 Q CA 1.989 57.752 55.803 -0.066 0.000 0.916 141 Q CB 0.163 28.897 28.738 -0.007 0.000 1.159 141 Q HN 2.121 nan 8.270 nan 0.000 0.384 142 G N 3.069 111.866 108.800 -0.005 0.000 2.175 142 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 142 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 142 G C -0.671 174.324 174.900 0.157 0.000 0.982 142 G CA 0.246 45.393 45.100 0.078 0.000 0.641 142 G HN 1.020 nan 8.290 nan 0.000 0.527 143 Y N -1.639 118.651 120.300 -0.017 0.000 2.581 143 Y HA 0.820 5.370 4.550 0.000 0.000 0.337 143 Y C -0.863 175.011 175.900 -0.043 0.000 1.108 143 Y CA -1.083 57.004 58.100 -0.021 0.000 1.033 143 Y CB 1.051 39.492 38.460 -0.032 0.000 1.318 143 Y HN 0.383 nan 8.280 nan 0.000 0.459 144 Q N 2.888 122.717 119.800 0.049 0.000 2.340 144 Q HA 0.751 5.091 4.340 -0.000 0.000 0.276 144 Q C -1.885 174.059 176.000 -0.093 0.000 1.048 144 Q CA -0.976 54.749 55.803 -0.130 0.000 0.832 144 Q CB 2.623 31.254 28.738 -0.179 0.000 1.373 144 Q HN 0.974 nan 8.270 nan 0.000 0.409 145 R N 1.290 121.641 120.500 -0.249 0.000 2.680 145 R HA 0.606 4.946 4.340 -0.000 0.000 0.269 145 R C -1.585 174.464 176.300 -0.419 0.000 1.026 145 R CA -0.766 55.222 56.100 -0.186 0.000 0.889 145 R CB 1.064 31.422 30.300 0.096 0.000 1.241 145 R HN 0.255 nan 8.270 nan 0.000 0.463 146 F N 1.709 121.693 119.950 0.057 0.000 2.436 146 F HA 0.538 5.065 4.527 -0.000 0.000 0.340 146 F C -0.245 175.701 175.800 0.244 0.000 1.113 146 F CA -0.892 57.172 58.000 0.107 0.000 1.022 146 F CB 1.656 40.717 39.000 0.101 0.000 1.128 146 F HN 0.130 nan 8.300 nan 0.000 0.466 147 L N 4.450 125.808 121.223 0.225 0.000 2.362 147 L HA 0.572 4.912 4.340 -0.000 0.000 0.275 147 L C -1.197 175.513 176.870 -0.268 0.000 0.998 147 L CA -0.953 53.917 54.840 0.050 0.000 0.820 147 L CB 2.046 44.054 42.059 -0.085 0.000 1.270 147 L HN 0.454 nan 8.230 nan 0.000 0.415 148 L N 3.748 124.777 121.223 -0.323 0.000 2.298 148 L HA 0.577 4.917 4.340 -0.000 0.000 0.284 148 L C -1.143 175.727 176.870 -0.001 0.000 1.013 148 L CA 0.001 54.552 54.840 -0.482 0.000 0.824 148 L CB 0.540 41.938 42.059 -1.102 0.000 1.221 148 L HN 0.240 nan 8.230 nan 0.000 0.418 149 Y N 3.378 123.720 120.300 0.069 0.000 2.567 149 Y HA 0.624 5.174 4.550 0.000 0.000 0.333 149 Y C 0.367 176.440 175.900 0.289 0.000 1.106 149 Y CA -1.544 56.695 58.100 0.232 0.000 1.157 149 Y CB 1.281 39.884 38.460 0.240 0.000 1.277 149 Y HN 0.593 nan 8.280 nan 0.000 0.490 150 N N 0.066 119.114 118.700 0.580 0.000 2.396 150 N HA 0.218 4.958 4.740 -0.000 0.000 0.275 150 N C 0.352 176.093 175.510 0.385 0.000 1.218 150 N CA -0.488 52.836 53.050 0.458 0.000 0.812 150 N CB 1.870 40.503 38.487 0.243 0.000 1.592 150 N HN 0.466 nan 8.380 nan 0.000 0.480 151 R N 0.000 120.564 120.500 0.105 0.000 2.148 151 R HA -0.004 4.336 4.340 -0.000 0.000 0.227 151 R C 0.681 177.023 176.300 0.071 0.000 1.103 151 R CA 0.558 56.563 56.100 -0.158 0.000 0.983 151 R CB -0.549 29.561 30.300 -0.315 0.000 0.874 151 R HN 0.518 nan 8.270 nan 0.000 0.451 152 S N 1.210 116.933 115.700 0.039 0.000 2.489 152 S HA 0.289 4.759 4.470 -0.000 0.000 0.291 152 S C -1.779 172.624 174.600 -0.327 0.000 1.151 152 S CA -1.692 56.446 58.200 -0.104 0.000 1.082 152 S CB 1.924 65.090 63.200 -0.057 0.000 1.019 152 S HN -0.099 nan 8.310 nan 0.000 0.492 153 P HA -0.019 nan 4.420 nan 0.000 0.223 153 P C -0.280 176.522 177.300 -0.829 0.000 1.151 153 P CA 1.057 63.506 63.100 -1.084 0.000 0.787 153 P CB -0.109 30.850 31.700 -1.235 0.000 0.788 154 H N 0.113 119.065 119.070 -0.197 0.000 2.448 154 H HA 0.302 4.858 4.556 -0.000 0.000 0.237 154 H C -2.076 173.218 175.328 -0.057 0.000 1.391 154 H CA -1.875 54.114 56.048 -0.098 0.000 1.477 154 H CB 0.788 30.498 29.762 -0.086 0.000 1.520 154 H HN 0.239 nan 8.280 nan 0.000 0.502 155 P HA 0.158 nan 4.420 nan 0.000 0.273 155 P C -2.588 174.743 177.300 0.052 0.000 1.250 155 P CA -1.526 61.600 63.100 0.044 0.000 0.793 155 P CB 0.175 31.906 31.700 0.052 0.000 1.011 156 P HA 0.001 nan 4.420 nan 0.000 0.264 156 P C 1.134 178.457 177.300 0.039 0.000 1.193 156 P CA 0.168 63.289 63.100 0.035 0.000 0.763 156 P CB 0.096 31.812 31.700 0.027 0.000 0.810 157 E N 4.298 124.520 120.200 0.038 0.000 2.284 157 E HA -0.312 4.038 4.350 -0.000 0.000 0.200 157 E C 1.333 177.956 176.600 0.040 0.000 1.008 157 E CA 1.025 57.451 56.400 0.044 0.000 0.829 157 E CB -0.318 29.404 29.700 0.036 0.000 0.744 157 E HN 0.364 nan 8.360 nan 0.000 0.491 158 K N 1.774 122.189 120.400 0.026 0.000 2.486 158 K HA -0.059 4.261 4.320 -0.000 0.000 0.194 158 K C 1.765 178.375 176.600 0.016 0.000 1.033 158 K CA 0.899 57.195 56.287 0.015 0.000 1.004 158 K CB -0.454 32.048 32.500 0.004 0.000 0.798 158 K HN 0.298 nan 8.250 nan 0.000 0.495 159 c N 0.497 119.114 118.600 0.028 0.000 2.508 159 c HA -0.006 4.563 4.570 -0.000 0.000 0.280 159 c C 2.566 176.705 174.090 0.082 0.000 1.262 159 c CA 0.644 56.988 56.329 0.025 0.000 1.706 159 c CB -0.775 41.753 42.510 0.030 0.000 2.078 159 c HN 0.332 nan 8.230 nan 0.000 0.480 160 V N 1.204 121.188 119.914 0.118 0.000 2.332 160 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 160 V C 2.448 178.671 176.094 0.216 0.000 1.055 160 V CA 2.536 64.980 62.300 0.240 0.000 1.038 160 V CB -0.862 31.095 31.823 0.224 0.000 0.651 160 V HN 0.625 nan 8.190 nan 0.000 0.450 161 E N -0.319 119.933 120.200 0.087 0.000 2.051 161 E HA -0.279 4.071 4.350 -0.000 0.000 0.192 161 E C 2.273 178.858 176.600 -0.024 0.000 0.991 161 E CA 1.508 57.908 56.400 0.000 0.000 0.799 161 E CB -0.147 29.547 29.700 -0.011 0.000 0.748 161 E HN 0.503 nan 8.360 nan 0.000 0.449 162 E N 0.189 120.393 120.200 0.006 0.000 2.150 162 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 162 E C 1.554 178.157 176.600 0.006 0.000 0.985 162 E CA 0.654 57.041 56.400 -0.022 0.000 0.814 162 E CB -0.178 29.496 29.700 -0.043 0.000 0.752 162 E HN 0.226 nan 8.360 nan 0.000 0.466 163 F N 0.991 120.897 119.950 -0.072 0.000 2.146 163 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 163 F C 2.296 178.099 175.800 0.005 0.000 1.096 163 F CA 1.858 59.845 58.000 -0.022 0.000 1.275 163 F CB -0.345 38.693 39.000 0.063 0.000 1.008 163 F HN 0.064 nan 8.300 nan 0.000 0.480 164 Q N -0.296 119.408 119.800 -0.160 0.000 2.084 164 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 164 Q C 2.433 178.173 176.000 -0.433 0.000 0.978 164 Q CA 2.187 57.588 55.803 -0.670 0.000 0.844 164 Q CB -0.476 27.649 28.738 -1.023 0.000 0.898 164 Q HN 0.424 nan 8.270 nan 0.000 0.426 165 S N -0.148 115.390 115.700 -0.270 0.000 2.368 165 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 165 S C 1.889 176.385 174.600 -0.174 0.000 1.029 165 S CA 1.168 59.253 58.200 -0.192 0.000 0.988 165 S CB -0.370 62.751 63.200 -0.130 0.000 0.838 165 S HN 0.523 nan 8.310 nan 0.000 0.462 166 L N 1.868 122.978 121.223 -0.189 0.000 2.044 166 L HA 0.042 4.382 4.340 -0.000 0.000 0.205 166 L C 2.551 179.293 176.870 -0.214 0.000 1.075 166 L CA 2.572 57.305 54.840 -0.178 0.000 0.747 166 L CB -1.401 40.557 42.059 -0.167 0.000 0.903 166 L HN 0.525 nan 8.230 nan 0.000 0.435 167 T N -3.650 110.705 114.554 -0.332 0.000 2.821 167 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 167 T C 2.069 176.751 174.700 -0.030 0.000 1.046 167 T CA 1.340 63.280 62.100 -0.267 0.000 1.139 167 T CB -0.901 67.704 68.868 -0.438 0.000 0.871 167 T HN 0.412 nan 8.240 nan 0.000 0.454 168 S N 0.020 115.652 115.700 -0.114 0.000 2.383 168 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 168 S C 2.353 176.921 174.600 -0.052 0.000 1.026 168 S CA 1.036 59.192 58.200 -0.074 0.000 0.981 168 S CB -1.172 61.942 63.200 -0.143 0.000 0.818 168 S HN 0.723 nan 8.310 nan 0.000 0.472 169 C N 0.968 120.229 119.300 -0.066 0.000 2.413 169 C HA 0.024 4.484 4.460 -0.000 0.000 0.276 169 C C 2.014 176.989 174.990 -0.024 0.000 1.248 169 C CA 0.779 59.767 59.018 -0.050 0.000 1.742 169 C CB -1.446 26.259 27.740 -0.057 0.000 2.017 169 C HN 0.556 nan 8.230 nan 0.000 0.481 170 L N 0.813 122.050 121.223 0.022 0.000 2.653 170 L HA 0.244 4.584 4.340 -0.000 0.000 0.232 170 L C 0.885 177.704 176.870 -0.084 0.000 1.169 170 L CA 1.556 56.431 54.840 0.058 0.000 0.951 170 L CB -1.104 41.071 42.059 0.194 0.000 1.181 170 L HN 0.447 nan 8.230 nan 0.000 0.460 171 D N -1.581 118.754 120.400 -0.108 0.000 3.099 171 D HA -0.275 4.365 4.640 -0.000 0.000 0.213 171 D C -0.095 176.003 176.300 -0.337 0.000 1.121 171 D CA 0.547 54.417 54.000 -0.216 0.000 0.951 171 D CB -1.570 39.079 40.800 -0.252 0.000 1.102 171 D HN 0.171 nan 8.370 nan 0.000 0.423 172 F N 0.826 120.799 119.950 0.038 0.000 2.541 172 F HA 0.322 4.849 4.527 -0.000 0.000 0.351 172 F C 1.765 177.612 175.800 0.079 0.000 1.209 172 F CA -0.259 57.801 58.000 0.100 0.000 1.277 172 F CB 0.622 39.732 39.000 0.184 0.000 1.632 172 F HN -0.151 nan 8.300 nan 0.000 0.619 173 K N 1.063 121.548 120.400 0.142 0.000 2.393 173 K HA 0.254 4.574 4.320 -0.000 0.000 0.193 173 K C 0.925 177.630 176.600 0.175 0.000 1.026 173 K CA -0.004 56.351 56.287 0.113 0.000 1.064 173 K CB 0.336 32.859 32.500 0.039 0.000 0.833 173 K HN 0.425 nan 8.250 nan 0.000 0.521 174 A N 1.742 124.688 122.820 0.210 0.000 2.454 174 A HA 0.322 4.642 4.320 -0.000 0.000 0.260 174 A C -0.835 176.941 177.584 0.320 0.000 1.106 174 A CA 0.143 52.315 52.037 0.225 0.000 0.780 174 A CB -0.213 18.901 19.000 0.189 0.000 1.044 174 A HN 0.227 nan 8.150 nan 0.000 0.498 175 F N 3.091 123.114 119.950 0.122 0.000 2.591 175 F HA 0.615 5.142 4.527 0.000 0.000 0.309 175 F C -1.286 174.595 175.800 0.135 0.000 1.098 175 F CA -1.091 56.983 58.000 0.124 0.000 0.937 175 F CB 2.045 41.090 39.000 0.075 0.000 1.250 175 F HN 0.483 nan 8.300 nan 0.000 0.447 176 L N 7.210 128.159 121.223 -0.457 0.000 2.470 176 L HA 0.695 5.035 4.340 -0.000 0.000 0.268 176 L C -1.975 174.606 176.870 -0.481 0.000 0.964 176 L CA -0.745 53.952 54.840 -0.239 0.000 0.839 176 L CB 1.516 43.569 42.059 -0.009 0.000 1.276 176 L HN 0.377 nan 8.230 nan 0.000 0.403 177 V N 3.287 123.065 119.914 -0.227 0.000 2.417 177 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 177 V C 0.603 176.628 176.094 -0.116 0.000 1.024 177 V CA -0.565 61.625 62.300 -0.183 0.000 0.861 177 V CB 1.779 33.630 31.823 0.047 0.000 0.985 177 V HN 0.878 nan 8.190 nan 0.000 0.436 178 T N 3.566 118.000 114.554 -0.201 0.000 2.902 178 T HA 0.155 4.505 4.350 -0.000 0.000 0.301 178 T C -1.158 173.534 174.700 -0.012 0.000 1.012 178 T CA -0.962 61.087 62.100 -0.085 0.000 1.151 178 T CB 1.087 69.889 68.868 -0.109 0.000 0.946 178 T HN 0.574 nan 8.240 nan 0.000 0.542 179 P HA -0.077 nan 4.420 nan 0.000 0.221 179 P C 0.294 177.643 177.300 0.081 0.000 1.150 179 P CA 0.400 63.536 63.100 0.061 0.000 0.800 179 P CB -0.041 31.700 31.700 0.068 0.000 0.787 180 R N -0.398 120.151 120.500 0.081 0.000 3.322 180 R HA -0.143 4.197 4.340 -0.000 0.000 0.253 180 R C 0.538 176.947 176.300 0.182 0.000 0.987 180 R CA 0.170 56.337 56.100 0.111 0.000 0.666 180 R CB -2.241 28.088 30.300 0.049 0.000 1.072 180 R HN 0.294 nan 8.270 nan 0.000 0.447 181 N N 0.329 119.098 118.700 0.115 0.000 2.424 181 N HA -0.017 4.723 4.740 -0.000 0.000 0.178 181 N C 0.338 175.897 175.510 0.081 0.000 1.060 181 N CA 0.836 53.939 53.050 0.088 0.000 0.901 181 N CB 0.358 38.882 38.487 0.061 0.000 0.979 181 N HN 0.511 nan 8.380 nan 0.000 0.451 182 Q N 0.166 120.019 119.800 0.088 0.000 2.240 182 Q HA 0.325 4.665 4.340 -0.000 0.000 0.260 182 Q C -0.599 175.452 176.000 0.085 0.000 1.018 182 Q CA -0.798 55.050 55.803 0.075 0.000 0.898 182 Q CB 1.469 30.248 28.738 0.068 0.000 1.301 182 Q HN -0.054 nan 8.270 nan 0.000 0.469 183 E N 0.495 120.738 120.200 0.070 0.000 2.398 183 E HA 0.254 4.604 4.350 -0.000 0.000 0.263 183 E C -0.838 175.810 176.600 0.080 0.000 1.046 183 E CA 0.072 56.514 56.400 0.070 0.000 0.908 183 E CB 0.710 30.442 29.700 0.053 0.000 0.963 183 E HN 0.568 nan 8.360 nan 0.000 0.431 184 A N 2.611 125.487 122.820 0.093 0.000 2.475 184 A HA 0.101 4.421 4.320 -0.000 0.000 0.239 184 A C -0.141 177.496 177.584 0.089 0.000 1.087 184 A CA -0.349 51.763 52.037 0.125 0.000 0.779 184 A CB 0.201 19.319 19.000 0.196 0.000 1.036 184 A HN 0.732 nan 8.150 nan 0.000 0.506 185 c N 1.577 120.225 118.600 0.081 0.000 2.351 185 c HA 0.628 5.198 4.570 -0.000 0.000 0.359 185 c C -1.766 172.345 174.090 0.034 0.000 1.193 185 c CA -0.713 55.645 56.329 0.050 0.000 2.270 185 c CB 0.623 43.158 42.510 0.042 0.000 2.369 185 c HN 0.796 nan 8.230 nan 0.000 0.553 186 P HA 0.336 nan 4.420 nan 0.000 0.269 186 P C -1.186 176.110 177.300 -0.007 0.000 1.215 186 P CA -0.028 63.075 63.100 0.006 0.000 0.780 186 P CB 0.601 32.303 31.700 0.002 0.000 0.898 187 L N 1.209 122.423 121.223 -0.016 0.000 2.455 187 L HA 0.361 4.701 4.340 -0.000 0.000 0.264 187 L C -0.286 176.567 176.870 -0.028 0.000 0.968 187 L CA -0.457 54.365 54.840 -0.029 0.000 0.827 187 L CB 2.054 44.090 42.059 -0.040 0.000 1.317 187 L HN 0.260 nan 8.230 nan 0.000 0.407 188 S N 2.182 117.864 115.700 -0.031 0.000 2.560 188 S HA 0.376 4.846 4.470 -0.000 0.000 0.284 188 S C 0.276 174.861 174.600 -0.024 0.000 1.327 188 S CA 0.846 59.031 58.200 -0.026 0.000 1.055 188 S CB 0.316 63.499 63.200 -0.028 0.000 0.868 188 S HN 1.024 nan 8.310 nan 0.000 0.506 189 S N 0.000 115.688 115.700 -0.020 0.000 2.498 189 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 189 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 189 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517