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 1rac_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 T N 0.675 115.248 114.554 0.031 0.000 2.821 2 T HA 0.559 4.909 4.350 -0.000 0.000 0.307 2 T C -0.739 173.976 174.700 0.025 0.000 1.034 2 T CA -0.252 61.866 62.100 0.030 0.000 0.953 2 T CB 0.822 69.689 68.868 -0.002 0.000 0.968 2 T HN 0.489 nan 8.240 nan 0.000 0.462 3 H N 2.053 121.126 119.070 0.006 0.000 3.061 3 H HA 0.179 4.735 4.556 -0.000 0.000 0.210 3 H C 0.582 175.914 175.328 0.007 0.000 1.326 3 H CA -0.853 55.199 56.048 0.006 0.000 1.380 3 H CB -0.094 29.672 29.762 0.007 0.000 2.147 3 H HN 0.817 nan 8.280 nan 0.000 0.562 4 D N 1.272 121.756 120.400 0.139 0.000 4.253 4 D HA -0.451 4.189 4.640 -0.000 0.000 0.384 4 D C 1.016 177.352 176.300 0.060 0.000 1.474 4 D CA 2.582 56.628 54.000 0.077 0.000 1.346 4 D CB 0.099 40.938 40.800 0.065 0.000 0.619 4 D HN 0.641 nan 8.370 nan 0.000 0.901 5 N N -0.368 118.365 118.700 0.055 0.000 3.797 5 N HA -0.297 4.442 4.740 -0.000 0.000 0.211 5 N C 1.349 176.876 175.510 0.028 0.000 0.241 5 N CA 3.041 56.113 53.050 0.036 0.000 2.596 5 N CB -1.295 37.215 38.487 0.040 0.000 1.344 5 N HN 0.638 nan 8.380 nan 0.000 0.365 6 K N -0.029 120.388 120.400 0.029 0.000 2.550 6 K HA 0.333 4.653 4.320 -0.000 0.000 0.205 6 K C 0.122 176.735 176.600 0.023 0.000 1.429 6 K CA -0.082 56.220 56.287 0.025 0.000 0.997 6 K CB 0.737 33.254 32.500 0.028 0.000 1.328 6 K HN 0.111 nan 8.250 nan 0.000 0.546 7 L N 2.036 123.273 121.223 0.024 0.000 3.746 7 L HA -0.240 4.100 4.340 -0.000 0.000 0.542 7 L C -0.280 176.602 176.870 0.020 0.000 1.268 7 L CA 2.328 57.180 54.840 0.020 0.000 0.818 7 L CB -2.453 39.617 42.059 0.017 0.000 1.472 7 L HN 0.677 nan 8.230 nan 0.000 0.843 8 Q N -0.960 118.854 119.800 0.022 0.000 2.444 8 Q HA -0.041 4.299 4.340 -0.000 0.000 0.343 8 Q C 0.427 176.445 176.000 0.030 0.000 1.458 8 Q CA 1.268 57.085 55.803 0.024 0.000 0.903 8 Q CB -2.690 nan 28.738 nan 0.000 1.127 8 Q HN 1.723 nan 8.270 nan 0.000 0.344 9 V N -0.537 119.397 119.914 0.034 0.000 2.814 9 V HA 0.317 4.437 4.120 -0.000 0.000 0.307 9 V C 0.768 176.889 176.094 0.046 0.000 1.089 9 V CA -0.047 62.274 62.300 0.036 0.000 1.212 9 V CB 0.890 32.736 31.823 0.037 0.000 0.912 9 V HN 0.725 nan 8.190 nan 0.000 0.497 10 E N 2.842 123.062 120.200 0.033 0.000 1.833 10 E HA 0.403 4.753 4.350 -0.000 0.000 0.258 10 E C 0.415 177.033 176.600 0.029 0.000 1.257 10 E CA 0.461 56.878 56.400 0.028 0.000 1.003 10 E CB -0.295 29.412 29.700 0.011 0.000 1.068 10 E HN 0.916 nan 8.360 nan 0.000 0.422 11 A N 4.227 127.086 122.820 0.066 0.000 2.276 11 A HA 0.522 4.842 4.320 -0.000 0.000 0.300 11 A C 0.342 177.925 177.584 -0.002 0.000 1.235 11 A CA -0.741 51.346 52.037 0.084 0.000 0.867 11 A CB -0.198 18.942 19.000 0.233 0.000 1.137 11 A HN 0.650 nan 8.150 nan 0.000 0.527 12 I N -0.076 120.422 120.570 -0.120 0.000 2.783 12 I HA 0.453 4.623 4.170 -0.000 0.000 0.312 12 I C 0.972 176.779 176.117 -0.517 0.000 0.988 12 I CA -0.920 60.249 61.300 -0.218 0.000 1.182 12 I CB 1.364 39.273 38.000 -0.153 0.000 1.368 12 I HN 0.715 nan 8.210 nan 0.000 0.511 13 K N 1.555 121.613 120.400 -0.571 0.000 2.044 13 K HA 0.176 4.495 4.320 -0.000 0.000 0.204 13 K C 0.673 177.061 176.600 -0.353 0.000 1.045 13 K CA 0.620 56.445 56.287 -0.771 0.000 0.951 13 K CB 0.373 32.623 32.500 -0.417 0.000 0.738 13 K HN 0.646 nan 8.250 nan 0.000 0.443 14 R N -0.663 119.716 120.500 -0.202 0.000 2.575 14 R HA 0.377 4.717 4.340 -0.000 0.000 0.293 14 R C -1.035 175.106 176.300 -0.266 0.000 0.983 14 R CA -0.159 55.892 56.100 -0.082 0.000 0.887 14 R CB 2.067 32.378 30.300 0.018 0.000 1.184 14 R HN 0.443 nan 8.270 nan 0.000 0.445 15 G N 0.732 109.282 108.800 -0.416 0.000 2.360 15 G HA2 0.124 4.084 3.960 -0.000 0.000 0.276 15 G HA3 0.124 4.084 3.960 -0.000 0.000 0.276 15 G C -1.548 173.102 174.900 -0.417 0.000 1.256 15 G CA -0.552 44.189 45.100 -0.599 0.000 0.890 15 G HN 0.412 nan 8.290 nan 0.000 0.486 16 T N -0.011 114.382 114.554 -0.269 0.000 2.848 16 T HA 0.628 4.978 4.350 -0.000 0.000 0.285 16 T C -0.933 173.717 174.700 -0.084 0.000 0.995 16 T CA -0.379 61.649 62.100 -0.119 0.000 0.970 16 T CB 1.944 70.745 68.868 -0.112 0.000 0.976 16 T HN 0.776 nan 8.240 nan 0.000 0.441 17 V N 4.449 124.339 119.914 -0.041 0.000 2.407 17 V HA 0.494 4.614 4.120 -0.000 0.000 0.291 17 V C -0.385 175.700 176.094 -0.015 0.000 1.018 17 V CA -0.798 61.484 62.300 -0.030 0.000 0.842 17 V CB 1.323 33.136 31.823 -0.017 0.000 0.996 17 V HN 0.794 nan 8.190 nan 0.000 0.426 18 I N 4.216 124.775 120.570 -0.017 0.000 2.336 18 I HA 0.543 4.713 4.170 -0.000 0.000 0.292 18 I C -0.397 175.725 176.117 0.009 0.000 0.991 18 I CA -0.073 61.223 61.300 -0.008 0.000 1.227 18 I CB 1.628 39.614 38.000 -0.024 0.000 1.366 18 I HN 0.576 nan 8.210 nan 0.000 0.466 19 D N 3.666 124.085 120.400 0.031 0.000 2.493 19 D HA 0.262 4.902 4.640 -0.000 0.000 0.239 19 D C 0.309 176.669 176.300 0.101 0.000 1.049 19 D CA -0.157 53.871 54.000 0.047 0.000 1.008 19 D CB 1.016 41.844 40.800 0.045 0.000 1.398 19 D HN 0.582 nan 8.370 nan 0.000 0.513 20 H N 0.628 119.702 119.070 0.006 0.000 2.791 20 H HA -0.155 4.401 4.556 -0.000 0.000 0.302 20 H C -0.683 174.654 175.328 0.015 0.000 1.198 20 H CA 0.504 56.558 56.048 0.009 0.000 1.145 20 H CB -1.115 28.650 29.762 0.006 0.000 1.385 20 H HN 0.344 nan 8.280 nan 0.000 0.409 21 I N 1.812 122.361 120.570 -0.035 0.000 2.452 21 I HA 0.011 4.181 4.170 -0.000 0.000 0.287 21 I C -1.116 174.958 176.117 -0.072 0.000 1.079 21 I CA -1.604 59.697 61.300 0.001 0.000 1.387 21 I CB 0.861 38.868 38.000 0.013 0.000 1.404 21 I HN 0.031 nan 8.210 nan 0.000 0.522 22 P HA -0.081 nan 4.420 nan 0.000 0.249 22 P C -0.143 177.133 177.300 -0.039 0.000 1.227 22 P CA 0.569 63.639 63.100 -0.050 0.000 0.753 22 P CB -0.000 31.735 31.700 0.059 0.000 0.966 23 A N -1.748 121.053 122.820 -0.032 0.000 2.435 23 A HA -0.132 4.188 4.320 -0.000 0.000 0.686 23 A C 0.780 178.380 177.584 0.027 0.000 0.138 23 A CA 0.147 52.179 52.037 -0.008 0.000 0.024 23 A CB -1.864 17.129 19.000 -0.011 0.000 3.974 23 A HN 0.103 nan 8.150 nan 0.000 0.548 24 Q N -0.848 118.976 119.800 0.040 0.000 2.053 24 Q HA -0.306 4.034 4.340 -0.000 0.000 0.165 24 Q C 0.966 177.022 176.000 0.094 0.000 0.626 24 Q CA 2.757 58.599 55.803 0.065 0.000 1.516 24 Q CB -1.622 27.148 28.738 0.054 0.000 1.713 24 Q HN 1.164 nan 8.270 nan 0.000 0.786 25 I N -1.406 119.217 120.570 0.089 0.000 3.059 25 I HA -0.010 4.160 4.170 -0.000 0.000 0.270 25 I C 2.128 178.294 176.117 0.083 0.000 1.238 25 I CA 0.709 62.071 61.300 0.103 0.000 1.478 25 I CB -0.267 37.810 38.000 0.128 0.000 1.097 25 I HN 0.359 nan 8.210 nan 0.000 0.455 26 G N 1.234 110.084 108.800 0.083 0.000 2.476 26 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 26 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 26 G C 1.559 176.512 174.900 0.089 0.000 1.164 26 G CA 0.736 45.881 45.100 0.076 0.000 0.768 26 G HN 0.321 nan 8.290 nan 0.000 0.560 27 F N 1.287 121.237 119.950 -0.001 0.000 2.206 27 F HA 0.170 4.697 4.527 -0.000 0.000 0.298 27 F C 2.546 178.336 175.800 -0.017 0.000 1.090 27 F CA 1.486 59.481 58.000 -0.007 0.000 1.323 27 F CB -0.083 38.911 39.000 -0.010 0.000 1.028 27 F HN 0.101 nan 8.300 nan 0.000 0.492 28 K N 0.486 120.891 120.400 0.008 0.000 2.032 28 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 28 K C 2.048 178.539 176.600 -0.182 0.000 1.048 28 K CA 1.960 58.191 56.287 -0.095 0.000 0.927 28 K CB -0.418 32.068 32.500 -0.023 0.000 0.712 28 K HN 0.342 nan 8.250 nan 0.000 0.441 29 L N 0.976 122.155 121.223 -0.074 0.000 2.131 29 L HA -0.175 4.164 4.340 -0.000 0.000 0.210 29 L C 2.443 179.345 176.870 0.053 0.000 1.092 29 L CA 0.778 55.675 54.840 0.094 0.000 0.759 29 L CB -0.434 41.668 42.059 0.071 0.000 0.903 29 L HN 0.254 nan 8.230 nan 0.000 0.435 30 L N -0.547 120.584 121.223 -0.153 0.000 2.056 30 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 30 L C 2.799 179.522 176.870 -0.244 0.000 1.078 30 L CA 1.492 56.204 54.840 -0.213 0.000 0.749 30 L CB -0.415 41.418 42.059 -0.376 0.000 0.901 30 L HN 0.350 nan 8.230 nan 0.000 0.433 31 S N 0.234 115.706 115.700 -0.380 0.000 2.329 31 S HA -0.114 4.356 4.470 -0.000 0.000 0.215 31 S C 1.941 176.386 174.600 -0.258 0.000 1.031 31 S CA 0.678 58.690 58.200 -0.313 0.000 0.985 31 S CB -0.831 62.174 63.200 -0.325 0.000 0.917 31 S HN 0.225 nan 8.310 nan 0.000 0.441 32 L N -0.073 120.944 121.223 -0.344 0.000 2.051 32 L HA -0.140 4.199 4.340 -0.000 0.000 0.214 32 L C 1.844 178.330 176.870 -0.640 0.000 1.076 32 L CA 1.630 56.137 54.840 -0.555 0.000 0.758 32 L CB -0.604 40.921 42.059 -0.890 0.000 0.890 32 L HN 0.260 nan 8.230 nan 0.000 0.433 33 F N -0.853 119.010 119.950 -0.144 0.000 2.641 33 F HA 0.159 4.686 4.527 -0.000 0.000 0.302 33 F C 0.711 176.463 175.800 -0.080 0.000 1.098 33 F CA -0.567 57.378 58.000 -0.093 0.000 1.318 33 F CB -0.240 38.709 39.000 -0.085 0.000 1.035 33 F HN -0.140 nan 8.300 nan 0.000 0.551 34 K N 0.836 121.238 120.400 0.003 0.000 3.451 34 K HA -0.218 4.102 4.320 -0.000 0.000 0.273 34 K C 0.649 177.251 176.600 0.002 0.000 0.944 34 K CA 0.088 56.362 56.287 -0.022 0.000 0.734 34 K CB -1.725 30.762 32.500 -0.022 0.000 1.437 34 K HN 0.445 nan 8.250 nan 0.000 0.454 35 L N -0.474 120.748 121.223 -0.001 0.000 2.313 35 L HA -0.083 4.257 4.340 -0.000 0.000 0.214 35 L C 2.451 179.303 176.870 -0.030 0.000 1.119 35 L CA 1.595 56.429 54.840 -0.010 0.000 0.809 35 L CB -0.494 41.554 42.059 -0.018 0.000 0.933 35 L HN 0.564 nan 8.230 nan 0.000 0.449 36 T N -3.554 110.974 114.554 -0.043 0.000 3.148 36 T HA -0.028 4.322 4.350 -0.000 0.000 0.253 36 T C 0.770 175.456 174.700 -0.023 0.000 1.134 36 T CA 0.079 62.159 62.100 -0.034 0.000 1.051 36 T CB -0.284 68.562 68.868 -0.037 0.000 0.959 36 T HN 0.314 nan 8.240 nan 0.000 0.525 37 E N 1.839 122.027 120.200 -0.021 0.000 1.892 37 E HA 0.380 4.730 4.350 -0.000 0.000 0.271 37 E C -0.299 176.295 176.600 -0.012 0.000 1.146 37 E CA -0.305 56.086 56.400 -0.014 0.000 1.096 37 E CB 0.255 29.948 29.700 -0.012 0.000 1.155 37 E HN 0.307 nan 8.360 nan 0.000 0.458 38 T N -0.056 114.490 114.554 -0.014 0.000 2.786 38 T HA 0.096 4.446 4.350 -0.000 0.000 0.316 38 T C -0.837 173.854 174.700 -0.015 0.000 1.503 38 T CA -0.647 61.444 62.100 -0.015 0.000 1.019 38 T CB 1.519 70.374 68.868 -0.022 0.000 1.415 38 T HN 0.039 nan 8.240 nan 0.000 0.496 39 D N 1.006 121.398 120.400 -0.015 0.000 2.369 39 D HA 0.213 4.853 4.640 -0.000 0.000 0.211 39 D C 0.174 176.462 176.300 -0.019 0.000 1.077 39 D CA 0.318 54.310 54.000 -0.013 0.000 0.842 39 D CB 0.670 41.465 40.800 -0.009 0.000 0.947 39 D HN 0.310 nan 8.370 nan 0.000 0.509 40 Q N 0.317 120.100 119.800 -0.028 0.000 2.260 40 Q HA 0.305 4.645 4.340 -0.000 0.000 0.238 40 Q C -0.071 175.906 176.000 -0.038 0.000 0.948 40 Q CA -0.492 55.289 55.803 -0.038 0.000 0.895 40 Q CB 1.071 29.775 28.738 -0.056 0.000 1.218 40 Q HN -0.147 nan 8.270 nan 0.000 0.470 41 R N 1.361 121.837 120.500 -0.040 0.000 2.488 41 R HA 0.096 4.436 4.340 -0.000 0.000 0.317 41 R C -0.931 175.343 176.300 -0.043 0.000 0.941 41 R CA 0.652 56.730 56.100 -0.036 0.000 1.076 41 R CB -0.511 29.767 30.300 -0.037 0.000 0.917 41 R HN 0.521 nan 8.270 nan 0.000 0.407 42 I N 3.177 123.729 120.570 -0.031 0.000 2.603 42 I HA 0.401 4.571 4.170 -0.000 0.000 0.300 42 I C -0.332 175.775 176.117 -0.017 0.000 1.017 42 I CA -0.812 60.470 61.300 -0.030 0.000 1.098 42 I CB 2.507 40.491 38.000 -0.026 0.000 1.279 42 I HN 0.636 nan 8.210 nan 0.000 0.437 43 T N 3.235 117.779 114.554 -0.016 0.000 2.928 43 T HA 0.726 5.076 4.350 -0.000 0.000 0.296 43 T C -0.692 174.008 174.700 -0.000 0.000 1.000 43 T CA -0.551 61.547 62.100 -0.004 0.000 0.989 43 T CB 1.373 70.237 68.868 -0.006 0.000 1.005 43 T HN 0.243 nan 8.240 nan 0.000 0.442 44 I N 1.751 122.329 120.570 0.013 0.000 2.603 44 I HA 0.731 4.901 4.170 -0.000 0.000 0.300 44 I C 0.566 176.697 176.117 0.024 0.000 1.017 44 I CA -0.747 60.567 61.300 0.023 0.000 1.098 44 I CB 2.233 40.260 38.000 0.045 0.000 1.279 44 I HN 0.951 nan 8.210 nan 0.000 0.437 45 G N 6.032 114.845 108.800 0.021 0.000 2.626 45 G HA2 0.739 4.699 3.960 -0.000 0.000 0.304 45 G HA3 0.739 4.699 3.960 -0.000 0.000 0.304 45 G C -1.259 173.652 174.900 0.018 0.000 1.385 45 G CA -0.354 44.755 45.100 0.016 0.000 0.957 45 G HN 0.381 nan 8.290 nan 0.000 0.504 46 L N 1.836 123.070 121.223 0.018 0.000 2.346 46 L HA 0.463 4.803 4.340 -0.000 0.000 0.274 46 L C 0.036 176.908 176.870 0.002 0.000 1.007 46 L CA -1.097 53.754 54.840 0.018 0.000 0.818 46 L CB 1.938 44.014 42.059 0.028 0.000 1.284 46 L HN 0.535 nan 8.230 nan 0.000 0.424 47 N N 1.879 120.578 118.700 -0.003 0.000 2.740 47 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 47 N C -0.782 174.721 175.510 -0.012 0.000 1.062 47 N CA 0.718 53.762 53.050 -0.010 0.000 0.704 47 N CB -1.124 37.356 38.487 -0.010 0.000 0.968 47 N HN 0.441 nan 8.380 nan 0.000 0.547 48 L N 0.184 121.398 121.223 -0.015 0.000 2.397 48 L HA 0.277 4.617 4.340 -0.000 0.000 0.271 48 L C -1.679 175.179 176.870 -0.020 0.000 1.148 48 L CA -1.397 53.435 54.840 -0.014 0.000 0.825 48 L CB 0.335 42.386 42.059 -0.013 0.000 1.117 48 L HN -0.209 nan 8.230 nan 0.000 0.456 49 P HA 0.033 nan 4.420 nan 0.000 0.276 49 P C -0.595 176.695 177.300 -0.017 0.000 1.243 49 P CA 0.057 63.149 63.100 -0.014 0.000 0.768 49 P CB 0.936 32.632 31.700 -0.007 0.000 0.856 50 S N 2.946 118.632 115.700 -0.023 0.000 2.217 50 S HA 0.331 4.801 4.470 -0.000 0.000 0.168 50 S C 1.772 176.366 174.600 -0.010 0.000 1.526 50 S CA -0.305 57.885 58.200 -0.016 0.000 1.150 50 S CB -0.891 62.288 63.200 -0.035 0.000 1.158 50 S HN 0.549 nan 8.310 nan 0.000 0.473 51 G N 2.752 111.543 108.800 -0.015 0.000 2.547 51 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.221 51 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.221 51 G C 1.169 176.063 174.900 -0.011 0.000 1.140 51 G CA 1.549 46.638 45.100 -0.018 0.000 0.760 51 G HN 0.818 nan 8.290 nan 0.000 0.583 52 E N -1.252 118.943 120.200 -0.007 0.000 2.268 52 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 52 E C 1.556 178.174 176.600 0.030 0.000 0.995 52 E CA 0.802 57.205 56.400 0.005 0.000 0.836 52 E CB -0.014 29.690 29.700 0.005 0.000 0.763 52 E HN 0.370 nan 8.360 nan 0.000 0.491 53 M N 0.334 119.960 119.600 0.043 0.000 3.470 53 M HA 0.242 4.722 4.480 -0.000 0.000 0.454 53 M C 0.535 176.857 176.300 0.037 0.000 1.631 53 M CA 0.505 55.852 55.300 0.079 0.000 0.732 53 M CB 1.230 33.948 32.600 0.196 0.000 1.454 53 M HN 0.353 nan 8.290 nan 0.000 0.521 54 G N 2.289 111.097 108.800 0.013 0.000 4.610 54 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.323 54 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.323 54 G C 0.392 175.280 174.900 -0.020 0.000 1.377 54 G CA 0.146 45.245 45.100 -0.002 0.000 1.023 54 G HN 0.437 nan 8.290 nan 0.000 0.755 55 R N 0.538 121.013 120.500 -0.041 0.000 2.799 55 R HA 0.658 4.997 4.340 -0.000 0.000 0.270 55 R C -0.533 175.701 176.300 -0.110 0.000 1.010 55 R CA -0.176 55.891 56.100 -0.055 0.000 0.916 55 R CB 2.283 32.561 30.300 -0.036 0.000 1.228 55 R HN 0.923 nan 8.270 nan 0.000 0.469 56 K N -0.420 119.921 120.400 -0.098 0.000 2.672 56 K HA 0.429 4.749 4.320 -0.000 0.000 0.295 56 K C -1.657 174.902 176.600 -0.069 0.000 1.042 56 K CA -0.967 55.237 56.287 -0.138 0.000 0.869 56 K CB 1.309 33.684 32.500 -0.209 0.000 1.541 56 K HN 0.258 nan 8.250 nan 0.000 0.396 57 D N -0.130 120.235 120.400 -0.058 0.000 2.533 57 D HA 0.658 5.298 4.640 -0.000 0.000 0.247 57 D C -1.122 175.169 176.300 -0.014 0.000 1.056 57 D CA -0.547 53.443 54.000 -0.016 0.000 1.054 57 D CB 2.159 42.965 40.800 0.010 0.000 1.400 57 D HN 0.536 nan 8.370 nan 0.000 0.533 58 L N 0.383 121.607 121.223 0.001 0.000 2.666 58 L HA 0.446 4.786 4.340 -0.000 0.000 0.259 58 L C -1.930 174.941 176.870 0.002 0.000 0.919 58 L CA -0.403 54.438 54.840 0.002 0.000 0.927 58 L CB 1.362 43.422 42.059 0.001 0.000 1.423 58 L HN 0.354 nan 8.230 nan 0.000 0.426 59 I N 3.795 124.361 120.570 -0.007 0.000 2.465 59 I HA 0.452 4.622 4.170 -0.000 0.000 0.291 59 I C -0.738 175.364 176.117 -0.026 0.000 1.014 59 I CA -0.689 60.603 61.300 -0.014 0.000 1.093 59 I CB 2.088 40.075 38.000 -0.022 0.000 1.267 59 I HN 0.451 nan 8.210 nan 0.000 0.431 60 K N 6.524 126.906 120.400 -0.030 0.000 2.339 60 K HA 0.649 4.969 4.320 -0.000 0.000 0.264 60 K C -1.228 175.334 176.600 -0.062 0.000 0.986 60 K CA -0.143 56.116 56.287 -0.046 0.000 0.866 60 K CB 1.089 33.567 32.500 -0.036 0.000 1.103 60 K HN 0.442 nan 8.250 nan 0.000 0.441 61 I N 2.215 122.732 120.570 -0.089 0.000 2.418 61 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 61 I C -0.109 175.913 176.117 -0.159 0.000 1.008 61 I CA -0.841 60.395 61.300 -0.106 0.000 1.104 61 I CB 1.920 39.858 38.000 -0.103 0.000 1.264 61 I HN 0.480 nan 8.210 nan 0.000 0.438 62 E N 5.813 125.924 120.200 -0.147 0.000 2.283 62 E HA 0.232 4.582 4.350 -0.000 0.000 0.278 62 E C -0.241 176.229 176.600 -0.217 0.000 1.027 62 E CA -0.309 55.983 56.400 -0.180 0.000 0.843 62 E CB 0.603 30.229 29.700 -0.123 0.000 1.062 62 E HN 0.553 nan 8.360 nan 0.000 0.401 63 N N 1.923 120.441 118.700 -0.303 0.000 2.735 63 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 63 N C -1.221 174.092 175.510 -0.327 0.000 1.083 63 N CA 1.151 54.028 53.050 -0.289 0.000 0.703 63 N CB -1.053 37.361 38.487 -0.121 0.000 1.005 63 N HN 0.350 nan 8.380 nan 0.000 0.550 64 T N 0.326 114.545 114.554 -0.559 0.000 2.916 64 T HA 0.623 4.973 4.350 -0.000 0.000 0.298 64 T C -0.770 173.560 174.700 -0.617 0.000 1.031 64 T CA -0.319 61.556 62.100 -0.374 0.000 0.993 64 T CB 1.135 69.870 68.868 -0.221 0.000 1.045 64 T HN 0.071 nan 8.240 nan 0.000 0.454 65 F N 2.978 122.915 119.950 -0.023 0.000 2.824 65 F HA 0.401 4.928 4.527 -0.000 0.000 0.375 65 F C -0.103 175.683 175.800 -0.023 0.000 1.190 65 F CA -0.957 57.029 58.000 -0.024 0.000 1.180 65 F CB 0.940 39.927 39.000 -0.021 0.000 1.477 65 F HN 0.359 nan 8.300 nan 0.000 0.542 66 L N 2.516 123.794 121.223 0.092 0.000 2.313 66 L HA 0.705 5.045 4.340 -0.000 0.000 0.282 66 L C -0.317 176.581 176.870 0.046 0.000 1.092 66 L CA 0.760 55.624 54.840 0.040 0.000 0.831 66 L CB 0.611 42.660 42.059 -0.016 0.000 1.159 66 L HN 0.512 nan 8.230 nan 0.000 0.442 67 S N 2.295 118.018 115.700 0.038 0.000 2.688 67 S HA 0.458 4.927 4.470 -0.000 0.000 0.275 67 S C -0.365 174.241 174.600 0.011 0.000 1.175 67 S CA -0.099 58.117 58.200 0.026 0.000 0.818 67 S CB 1.629 64.853 63.200 0.041 0.000 1.157 67 S HN 1.001 nan 8.310 nan 0.000 0.482 68 E N 0.685 120.888 120.200 0.005 0.000 3.437 68 E HA -0.335 4.015 4.350 -0.000 0.000 0.407 68 E C 0.706 177.307 176.600 0.001 0.000 1.489 68 E CA 1.904 58.306 56.400 0.002 0.000 1.375 68 E CB -1.467 28.236 29.700 0.004 0.000 1.472 68 E HN 0.882 nan 8.360 nan 0.000 0.418 69 D N 1.478 121.883 120.400 0.008 0.000 2.106 69 D HA -0.235 4.404 4.640 -0.000 0.000 0.191 69 D C 1.863 178.167 176.300 0.007 0.000 0.997 69 D CA 2.287 56.296 54.000 0.015 0.000 0.834 69 D CB -0.604 40.212 40.800 0.026 0.000 0.956 69 D HN 0.446 nan 8.370 nan 0.000 0.448 70 Q N 0.306 120.104 119.800 -0.002 0.000 2.152 70 Q HA -0.108 4.232 4.340 -0.000 0.000 0.206 70 Q C 2.636 178.578 176.000 -0.097 0.000 0.985 70 Q CA 1.360 57.143 55.803 -0.034 0.000 0.863 70 Q CB -0.055 28.669 28.738 -0.024 0.000 0.904 70 Q HN 0.224 nan 8.270 nan 0.000 0.422 71 V N 0.996 120.870 119.914 -0.066 0.000 2.307 71 V HA -0.234 3.885 4.120 -0.000 0.000 0.245 71 V C 1.354 177.408 176.094 -0.067 0.000 1.045 71 V CA 1.927 64.182 62.300 -0.076 0.000 1.024 71 V CB -0.417 31.384 31.823 -0.038 0.000 0.651 71 V HN 0.325 nan 8.190 nan 0.000 0.449 72 D N -0.626 119.754 120.400 -0.032 0.000 2.218 72 D HA -0.189 4.451 4.640 -0.000 0.000 0.204 72 D C 2.195 178.498 176.300 0.005 0.000 0.976 72 D CA 0.965 54.958 54.000 -0.011 0.000 0.853 72 D CB -0.169 40.634 40.800 0.005 0.000 0.939 72 D HN 0.397 nan 8.370 nan 0.000 0.481 73 Q N -0.159 119.642 119.800 0.003 0.000 2.170 73 Q HA -0.003 4.337 4.340 -0.000 0.000 0.203 73 Q C 1.975 178.042 176.000 0.111 0.000 0.976 73 Q CA 0.704 56.560 55.803 0.089 0.000 0.858 73 Q CB -0.063 28.755 28.738 0.134 0.000 0.907 73 Q HN 0.329 nan 8.270 nan 0.000 0.433 74 L N -0.523 120.658 121.223 -0.070 0.000 2.456 74 L HA -0.069 4.271 4.340 -0.000 0.000 0.224 74 L C 2.163 179.099 176.870 0.110 0.000 1.148 74 L CA 0.529 55.364 54.840 -0.009 0.000 0.825 74 L CB -0.673 41.292 42.059 -0.155 0.000 0.937 74 L HN 0.208 nan 8.230 nan 0.000 0.450 75 A N 0.334 123.182 122.820 0.046 0.000 2.024 75 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 75 A C 2.219 179.780 177.584 -0.039 0.000 1.164 75 A CA 1.391 53.431 52.037 0.006 0.000 0.643 75 A CB -0.455 18.535 19.000 -0.017 0.000 0.806 75 A HN 0.347 nan 8.150 nan 0.000 0.451 76 L N -2.175 118.999 121.223 -0.082 0.000 2.291 76 L HA -0.047 4.292 4.340 -0.000 0.000 0.214 76 L C 1.929 178.545 176.870 -0.422 0.000 1.120 76 L CA 1.592 56.244 54.840 -0.313 0.000 0.799 76 L CB -0.324 41.473 42.059 -0.437 0.000 0.925 76 L HN 0.528 nan 8.230 nan 0.000 0.446 77 Y N -1.809 118.534 120.300 0.072 0.000 2.472 77 Y HA 0.435 4.985 4.550 -0.000 0.000 0.288 77 Y C 1.461 177.399 175.900 0.065 0.000 1.154 77 Y CA 0.185 58.336 58.100 0.085 0.000 1.238 77 Y CB -0.210 38.333 38.460 0.138 0.000 1.287 77 Y HN -0.028 nan 8.280 nan 0.000 0.524 78 A N 0.535 123.480 122.820 0.209 0.000 3.165 78 A HA 0.423 4.743 4.320 -0.000 0.000 0.331 78 A C -2.176 175.463 177.584 0.091 0.000 1.034 78 A CA -1.190 50.932 52.037 0.141 0.000 0.906 78 A CB -0.256 18.821 19.000 0.129 0.000 1.054 78 A HN 0.067 nan 8.150 nan 0.000 0.484 79 P HA -0.182 nan 4.420 nan 0.000 0.221 79 P C 0.546 177.849 177.300 0.004 0.000 1.145 79 P CA 1.150 64.258 63.100 0.014 0.000 0.795 79 P CB 0.040 31.734 31.700 -0.010 0.000 0.775 80 Q N -0.530 119.288 119.800 0.029 0.000 2.916 80 Q HA 0.641 4.981 4.340 -0.000 0.000 0.314 80 Q C -0.633 175.401 176.000 0.057 0.000 1.194 80 Q CA -0.760 55.024 55.803 -0.031 0.000 1.079 80 Q CB 0.489 29.204 28.738 -0.039 0.000 1.322 80 Q HN -0.079 nan 8.270 nan 0.000 0.500 81 A N 1.327 124.171 122.820 0.040 0.000 2.398 81 A HA 0.647 4.967 4.320 -0.000 0.000 0.301 81 A C -0.279 177.321 177.584 0.027 0.000 1.041 81 A CA -0.727 51.355 52.037 0.076 0.000 0.711 81 A CB 1.658 20.695 19.000 0.061 0.000 1.240 81 A HN 0.459 nan 8.150 nan 0.000 0.420 82 T N 0.043 114.618 114.554 0.037 0.000 2.756 82 T HA 0.594 4.944 4.350 -0.000 0.000 0.290 82 T C -0.212 174.497 174.700 0.014 0.000 0.985 82 T CA -0.550 61.559 62.100 0.014 0.000 0.955 82 T CB 0.767 69.642 68.868 0.011 0.000 0.930 82 T HN 0.490 nan 8.240 nan 0.000 0.451 83 V N 4.463 124.379 119.914 0.004 0.000 2.686 83 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 83 V C 0.056 176.159 176.094 0.015 0.000 1.057 83 V CA -0.790 61.512 62.300 0.004 0.000 1.012 83 V CB 1.001 32.821 31.823 -0.006 0.000 1.006 83 V HN 0.975 nan 8.190 nan 0.000 0.477 84 N N 4.344 123.057 118.700 0.022 0.000 2.371 84 N HA 0.425 5.165 4.740 -0.000 0.000 0.291 84 N C -1.105 174.440 175.510 0.058 0.000 1.053 84 N CA -0.914 52.156 53.050 0.033 0.000 0.870 84 N CB 2.603 41.106 38.487 0.027 0.000 1.503 84 N HN 0.589 nan 8.380 nan 0.000 0.485 85 R N 1.328 121.888 120.500 0.099 0.000 2.549 85 R HA 0.665 5.005 4.340 -0.000 0.000 0.259 85 R C -0.448 175.954 176.300 0.171 0.000 1.095 85 R CA -0.596 55.628 56.100 0.207 0.000 1.148 85 R CB 0.772 31.258 30.300 0.309 0.000 1.181 85 R HN 0.484 nan 8.270 nan 0.000 0.571 86 I N 0.693 121.414 120.570 0.252 0.000 2.586 86 I HA 0.031 4.201 4.170 -0.000 0.000 0.288 86 I C 0.249 176.500 176.117 0.224 0.000 1.147 86 I CA -0.269 61.112 61.300 0.135 0.000 1.047 86 I CB 2.407 40.416 38.000 0.015 0.000 1.244 86 I HN 0.816 nan 8.210 nan 0.000 0.429 87 D N 4.505 124.993 120.400 0.146 0.000 2.379 87 D HA 0.062 4.702 4.640 -0.000 0.000 0.218 87 D C 0.018 176.369 176.300 0.085 0.000 1.006 87 D CA 0.487 54.571 54.000 0.141 0.000 0.893 87 D CB 0.682 41.508 40.800 0.044 0.000 1.019 87 D HN 0.385 nan 8.370 nan 0.000 0.503 88 N N -0.656 118.079 118.700 0.059 0.000 3.049 88 N HA 0.016 4.756 4.740 -0.000 0.000 0.241 88 N C -0.972 174.618 175.510 0.132 0.000 1.323 88 N CA -0.360 52.741 53.050 0.084 0.000 0.824 88 N CB 0.800 39.355 38.487 0.112 0.000 1.557 88 N HN -0.085 nan 8.380 nan 0.000 0.612 89 Y N -0.537 119.786 120.300 0.038 0.000 4.824 89 Y HA -0.347 4.202 4.550 -0.000 0.000 0.218 89 Y C 0.434 176.351 175.900 0.028 0.000 1.004 89 Y CA 1.672 59.788 58.100 0.028 0.000 1.912 89 Y CB -0.468 38.005 38.460 0.021 0.000 1.603 89 Y HN 0.527 nan 8.280 nan 0.000 0.556 90 E N -2.006 118.263 120.200 0.115 0.000 2.445 90 E HA 0.417 4.767 4.350 -0.000 0.000 0.279 90 E C -0.562 176.073 176.600 0.058 0.000 1.018 90 E CA -0.695 55.755 56.400 0.084 0.000 0.816 90 E CB 1.792 31.542 29.700 0.084 0.000 1.356 90 E HN -0.226 nan 8.360 nan 0.000 0.462 91 V N 1.228 121.171 119.914 0.049 0.000 2.644 91 V HA -0.068 4.052 4.120 -0.000 0.000 0.303 91 V C 0.678 176.795 176.094 0.038 0.000 1.058 91 V CA 0.530 62.855 62.300 0.041 0.000 1.228 91 V CB 0.063 31.905 31.823 0.033 0.000 0.861 91 V HN 0.401 nan 8.190 nan 0.000 0.484 92 V N 5.221 125.159 119.914 0.040 0.000 2.562 92 V HA 0.763 4.883 4.120 -0.000 0.000 0.274 92 V C 0.296 176.399 176.094 0.014 0.000 1.075 92 V CA 0.748 63.062 62.300 0.022 0.000 1.204 92 V CB 0.161 31.996 31.823 0.020 0.000 1.478 92 V HN 1.450 nan 8.190 nan 0.000 0.622 93 G N 2.409 111.219 108.800 0.017 0.000 2.801 93 G HA2 0.144 4.104 3.960 -0.000 0.000 0.648 93 G HA3 0.144 4.104 3.960 -0.000 0.000 0.648 93 G C -1.143 173.769 174.900 0.021 0.000 1.415 93 G CA -0.349 44.758 45.100 0.012 0.000 0.887 93 G HN 0.657 nan 8.290 nan 0.000 0.627 94 K N 1.345 121.752 120.400 0.013 0.000 2.690 94 K HA 0.659 4.979 4.320 -0.000 0.000 0.243 94 K C -0.259 176.344 176.600 0.005 0.000 0.982 94 K CA -0.576 55.718 56.287 0.012 0.000 0.955 94 K CB 0.962 33.468 32.500 0.011 0.000 1.185 94 K HN 0.634 nan 8.250 nan 0.000 0.467 95 S N 2.636 118.339 115.700 0.004 0.000 2.509 95 S HA 0.498 4.968 4.470 -0.000 0.000 0.297 95 S C -0.669 173.926 174.600 -0.007 0.000 1.118 95 S CA -0.914 57.284 58.200 -0.002 0.000 1.074 95 S CB 1.584 64.783 63.200 -0.001 0.000 1.038 95 S HN 0.618 nan 8.310 nan 0.000 0.498 96 R N 1.738 122.230 120.500 -0.012 0.000 2.474 96 R HA 0.529 4.868 4.340 -0.000 0.000 0.295 96 R C -3.038 173.252 176.300 -0.017 0.000 0.980 96 R CA -2.055 54.034 56.100 -0.017 0.000 0.934 96 R CB 0.040 30.326 30.300 -0.023 0.000 1.101 96 R HN 0.301 nan 8.270 nan 0.000 0.469 97 P HA 0.007 nan 4.420 nan 0.000 0.256 97 P C -1.195 176.094 177.300 -0.019 0.000 1.173 97 P CA 0.594 63.683 63.100 -0.019 0.000 0.768 97 P CB 0.464 32.155 31.700 -0.015 0.000 0.758 98 S N 3.172 118.862 115.700 -0.016 0.000 2.537 98 S HA 0.485 4.955 4.470 -0.000 0.000 0.301 98 S C -0.315 174.276 174.600 -0.015 0.000 1.092 98 S CA -1.103 57.087 58.200 -0.017 0.000 1.048 98 S CB 0.983 64.175 63.200 -0.014 0.000 1.053 98 S HN 0.181 nan 8.310 nan 0.000 0.501 99 L N 3.881 125.092 121.223 -0.020 0.000 2.499 99 L HA 0.331 4.671 4.340 -0.000 0.000 0.273 99 L C -1.600 175.269 176.870 -0.003 0.000 1.195 99 L CA -0.870 53.959 54.840 -0.019 0.000 0.882 99 L CB -0.214 41.825 42.059 -0.032 0.000 1.133 99 L HN 0.607 nan 8.230 nan 0.000 0.483 100 P HA 0.168 nan 4.420 nan 0.000 0.302 100 P C -0.124 177.192 177.300 0.026 0.000 1.307 100 P CA -0.322 62.792 63.100 0.023 0.000 0.754 100 P CB 0.881 32.605 31.700 0.040 0.000 1.298 101 E N -0.995 119.223 120.200 0.030 0.000 2.122 101 E HA 0.055 4.405 4.350 -0.000 0.000 0.190 101 E C 0.920 177.547 176.600 0.045 0.000 0.977 101 E CA 0.986 57.404 56.400 0.030 0.000 0.820 101 E CB 0.271 29.985 29.700 0.023 0.000 0.770 101 E HN 0.246 nan 8.360 nan 0.000 0.462 102 R N -0.830 119.706 120.500 0.059 0.000 2.774 102 R HA 0.547 4.887 4.340 -0.000 0.000 0.272 102 R C -1.436 174.929 176.300 0.109 0.000 1.000 102 R CA -0.626 55.524 56.100 0.083 0.000 0.906 102 R CB 1.285 31.623 30.300 0.063 0.000 1.227 102 R HN -0.051 nan 8.270 nan 0.000 0.468 103 I N 2.084 122.746 120.570 0.153 0.000 2.439 103 I HA 0.288 4.457 4.170 -0.000 0.000 0.283 103 I C -0.762 175.477 176.117 0.202 0.000 1.023 103 I CA -0.575 60.830 61.300 0.174 0.000 1.100 103 I CB 1.843 39.943 38.000 0.166 0.000 1.238 103 I HN 0.426 nan 8.210 nan 0.000 0.445 104 D N 5.409 125.910 120.400 0.169 0.000 2.268 104 D HA 0.344 4.984 4.640 -0.000 0.000 0.249 104 D C 0.430 176.817 176.300 0.145 0.000 1.008 104 D CA -0.230 53.862 54.000 0.153 0.000 0.939 104 D CB 1.685 42.553 40.800 0.113 0.000 1.170 104 D HN 0.603 nan 8.370 nan 0.000 0.468 105 N N -1.055 117.724 118.700 0.131 0.000 1.771 105 N HA -0.215 4.525 4.740 -0.000 0.000 0.215 105 N C 0.091 175.635 175.510 0.056 0.000 0.901 105 N CA 1.003 54.104 53.050 0.084 0.000 4.070 105 N CB -0.673 37.842 38.487 0.048 0.000 0.698 105 N HN 0.228 nan 8.380 nan 0.000 0.274 106 V N 2.887 122.817 119.914 0.027 0.000 2.498 106 V HA 0.553 4.673 4.120 -0.000 0.000 0.279 106 V C 0.597 176.731 176.094 0.067 0.000 1.048 106 V CA 0.180 62.453 62.300 -0.045 0.000 0.967 106 V CB 0.650 32.357 31.823 -0.193 0.000 0.988 106 V HN 0.320 nan 8.190 nan 0.000 0.473 107 L N 4.137 125.395 121.223 0.059 0.000 3.830 107 L HA 0.003 4.343 4.340 -0.000 0.000 0.303 107 L C -1.234 175.728 176.870 0.154 0.000 1.069 107 L CA -0.599 54.268 54.840 0.046 0.000 1.010 107 L CB -0.165 41.848 42.059 -0.077 0.000 0.921 107 L HN 0.402 nan 8.230 nan 0.000 0.116 108 V N 0.652 120.644 119.914 0.130 0.000 2.841 108 V HA 0.377 4.497 4.120 -0.000 0.000 0.310 108 V C -0.401 175.882 176.094 0.314 0.000 1.090 108 V CA -0.624 61.815 62.300 0.232 0.000 0.930 108 V CB 2.176 34.067 31.823 0.113 0.000 1.014 108 V HN 0.867 nan 8.190 nan 0.000 0.425 109 C N 7.118 126.680 119.300 0.437 0.000 2.624 109 C HA 0.272 4.731 4.460 -0.000 0.000 0.397 109 C C -0.583 174.495 174.990 0.148 0.000 1.331 109 C CA -1.019 58.228 59.018 0.382 0.000 1.716 109 C CB 0.311 28.122 27.740 0.119 0.000 2.452 109 C HN 0.823 nan 8.230 nan 0.000 0.586 110 P HA -0.135 nan 4.420 nan 0.000 0.218 110 P C 0.210 177.457 177.300 -0.089 0.000 1.146 110 P CA 1.123 64.051 63.100 -0.286 0.000 0.813 110 P CB -0.167 31.088 31.700 -0.743 0.000 0.778 111 N N -0.286 118.405 118.700 -0.015 0.000 2.416 111 N HA -0.029 4.711 4.740 -0.000 0.000 0.271 111 N C 1.158 176.798 175.510 0.216 0.000 1.245 111 N CA 0.370 53.506 53.050 0.144 0.000 0.940 111 N CB 0.078 38.693 38.487 0.213 0.000 1.175 111 N HN -0.016 nan 8.380 nan 0.000 0.483 112 S N 2.896 118.717 115.700 0.201 0.000 2.419 112 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 112 S C 1.340 176.080 174.600 0.233 0.000 1.016 112 S CA 0.962 59.308 58.200 0.242 0.000 0.974 112 S CB -0.136 63.123 63.200 0.098 0.000 0.786 112 S HN 0.608 nan 8.310 nan 0.000 0.492 113 N N 0.340 119.115 118.700 0.125 0.000 2.398 113 N HA 0.149 4.889 4.740 -0.000 0.000 0.188 113 N C 0.189 175.707 175.510 0.013 0.000 1.122 113 N CA -0.055 53.038 53.050 0.072 0.000 0.866 113 N CB -0.096 38.424 38.487 0.056 0.000 0.970 113 N HN 0.560 nan 8.380 nan 0.000 0.462 114 C N -0.095 119.166 119.300 -0.065 0.000 2.676 114 C HA 0.143 4.603 4.460 -0.000 0.000 0.416 114 C C 2.179 177.039 174.990 -0.216 0.000 1.299 114 C CA -0.684 58.239 59.018 -0.158 0.000 2.048 114 C CB -0.725 26.854 27.740 -0.269 0.000 2.713 114 C HN 0.478 nan 8.230 nan 0.000 0.624 115 I N 4.067 124.527 120.570 -0.182 0.000 2.676 115 I HA -0.056 4.114 4.170 -0.000 0.000 0.259 115 I C 2.526 178.472 176.117 -0.285 0.000 1.194 115 I CA 2.105 63.291 61.300 -0.190 0.000 1.473 115 I CB -0.232 37.673 38.000 -0.159 0.000 1.096 115 I HN 0.912 nan 8.210 nan 0.000 0.443 116 S N -0.904 114.537 115.700 -0.432 0.000 2.440 116 S HA -0.291 4.179 4.470 -0.000 0.000 0.240 116 S C 1.942 176.457 174.600 -0.141 0.000 1.014 116 S CA 1.576 59.536 58.200 -0.399 0.000 0.980 116 S CB -1.217 61.771 63.200 -0.353 0.000 0.775 116 S HN 0.673 nan 8.310 nan 0.000 0.499 117 H N 1.260 120.276 119.070 -0.091 0.000 2.357 117 H HA 0.179 4.735 4.556 -0.000 0.000 0.301 117 H C 2.386 177.683 175.328 -0.052 0.000 1.082 117 H CA 0.967 56.984 56.048 -0.052 0.000 1.342 117 H CB -0.148 29.594 29.762 -0.033 0.000 1.389 117 H HN 0.615 nan 8.280 nan 0.000 0.511 118 A N 0.325 123.185 122.820 0.066 0.000 2.275 118 A HA 0.045 4.365 4.320 -0.000 0.000 0.212 118 A C 0.392 177.967 177.584 -0.016 0.000 1.201 118 A CA 0.213 52.261 52.037 0.018 0.000 0.843 118 A CB 0.419 19.425 19.000 0.010 0.000 0.873 118 A HN 0.178 nan 8.150 nan 0.000 0.492 119 E N -0.007 120.166 120.200 -0.044 0.000 2.299 119 E HA 0.311 4.661 4.350 -0.000 0.000 0.265 119 E C -2.517 174.051 176.600 -0.055 0.000 0.911 119 E CA -2.198 54.163 56.400 -0.064 0.000 0.789 119 E CB 0.945 30.576 29.700 -0.116 0.000 1.246 119 E HN -0.013 nan 8.360 nan 0.000 0.427 120 P HA 0.050 nan 4.420 nan 0.000 0.251 120 P C -0.204 177.084 177.300 -0.020 0.000 1.624 120 P CA 0.291 63.377 63.100 -0.022 0.000 0.907 120 P CB -0.046 31.647 31.700 -0.013 0.000 1.867 121 V N 0.177 120.068 119.914 -0.039 0.000 2.769 121 V HA 0.315 4.435 4.120 -0.000 0.000 0.312 121 V C -0.025 176.082 176.094 0.021 0.000 1.061 121 V CA -0.539 61.747 62.300 -0.024 0.000 0.931 121 V CB 2.533 34.248 31.823 -0.180 0.000 1.010 121 V HN 0.092 nan 8.190 nan 0.000 0.433 122 S N 3.024 118.773 115.700 0.080 0.000 2.480 122 S HA 0.407 4.877 4.470 -0.000 0.000 0.286 122 S C 0.080 174.771 174.600 0.152 0.000 1.180 122 S CA -0.443 57.812 58.200 0.093 0.000 1.075 122 S CB 1.276 64.526 63.200 0.083 0.000 0.996 122 S HN 1.020 nan 8.310 nan 0.000 0.487 123 S N 2.587 118.378 115.700 0.151 0.000 2.576 123 S HA 0.468 4.938 4.470 -0.000 0.000 0.272 123 S C 0.082 174.788 174.600 0.178 0.000 1.352 123 S CA -0.554 57.761 58.200 0.192 0.000 1.021 123 S CB 0.873 64.231 63.200 0.262 0.000 0.887 123 S HN 0.593 nan 8.310 nan 0.000 0.542 124 S N 0.898 116.652 115.700 0.089 0.000 2.592 124 S HA 0.633 5.102 4.470 -0.000 0.000 0.275 124 S C -1.840 172.730 174.600 -0.050 0.000 1.169 124 S CA -0.770 57.474 58.200 0.073 0.000 0.958 124 S CB 0.151 63.343 63.200 -0.014 0.000 1.095 124 S HN 0.579 nan 8.310 nan 0.000 0.471 125 F N 2.331 122.316 119.950 0.058 0.000 2.551 125 F HA 0.768 5.295 4.527 -0.000 0.000 0.316 125 F C 0.426 176.251 175.800 0.042 0.000 1.089 125 F CA -0.616 57.422 58.000 0.062 0.000 0.915 125 F CB 2.138 41.194 39.000 0.093 0.000 1.186 125 F HN 0.708 nan 8.300 nan 0.000 0.456 126 A N 2.626 125.563 122.820 0.195 0.000 2.274 126 A HA 0.680 5.000 4.320 -0.000 0.000 0.309 126 A C -0.804 176.858 177.584 0.131 0.000 1.226 126 A CA -0.579 51.527 52.037 0.115 0.000 0.853 126 A CB 0.527 19.560 19.000 0.055 0.000 1.146 126 A HN 0.552 nan 8.150 nan 0.000 0.518 127 V N 3.231 123.202 119.914 0.095 0.000 2.546 127 V HA 0.557 4.677 4.120 -0.000 0.000 0.284 127 V C 0.505 176.626 176.094 0.046 0.000 1.050 127 V CA -0.120 62.223 62.300 0.071 0.000 0.981 127 V CB 1.198 33.051 31.823 0.050 0.000 0.990 127 V HN 0.926 nan 8.190 nan 0.000 0.474 128 R N 3.918 124.442 120.500 0.040 0.000 2.518 128 R HA 0.319 4.659 4.340 -0.000 0.000 0.287 128 R C -0.907 175.405 176.300 0.019 0.000 1.135 128 R CA -0.711 55.405 56.100 0.026 0.000 0.967 128 R CB 1.064 31.383 30.300 0.031 0.000 1.212 128 R HN 0.695 nan 8.270 nan 0.000 0.422 129 K N 3.885 124.286 120.400 0.003 0.000 2.250 129 K HA 0.203 4.523 4.320 -0.000 0.000 0.285 129 K C -0.366 176.237 176.600 0.005 0.000 1.097 129 K CA -0.560 55.724 56.287 -0.007 0.000 0.913 129 K CB 0.610 33.095 32.500 -0.024 0.000 1.179 129 K HN 0.292 nan 8.250 nan 0.000 0.462 130 R N 3.633 124.144 120.500 0.018 0.000 2.891 130 R HA 0.129 4.469 4.340 -0.000 0.000 0.248 130 R C -0.598 175.712 176.300 0.017 0.000 1.439 130 R CA -0.184 55.927 56.100 0.018 0.000 1.288 130 R CB -0.552 29.763 30.300 0.025 0.000 1.212 130 R HN 0.780 nan 8.270 nan 0.000 0.605 131 A N 3.346 126.170 122.820 0.007 0.000 2.273 131 A HA -0.227 4.093 4.320 -0.000 0.000 0.325 131 A C 0.879 178.469 177.584 0.009 0.000 1.483 131 A CA 1.728 53.767 52.037 0.003 0.000 1.397 131 A CB -0.801 18.199 19.000 0.000 0.000 0.707 131 A HN 0.986 nan 8.150 nan 0.000 0.357 132 N N -1.280 117.429 118.700 0.015 0.000 2.486 132 N HA -0.072 4.668 4.740 -0.000 0.000 0.310 132 N C -0.619 174.919 175.510 0.047 0.000 1.055 132 N CA 0.716 53.782 53.050 0.026 0.000 1.838 132 N CB 0.200 38.703 38.487 0.026 0.000 2.227 132 N HN 0.723 nan 8.380 nan 0.000 1.185 133 D N -0.068 120.367 120.400 0.058 0.000 2.692 133 D HA 0.326 4.966 4.640 -0.000 0.000 0.303 133 D C -1.131 175.211 176.300 0.069 0.000 1.278 133 D CA -0.419 53.655 54.000 0.122 0.000 0.852 133 D CB 0.879 41.793 40.800 0.191 0.000 1.375 133 D HN 0.119 nan 8.370 nan 0.000 0.453 134 I N 0.496 121.132 120.570 0.109 0.000 2.389 134 I HA 0.587 4.757 4.170 -0.000 0.000 0.288 134 I C 0.012 176.260 176.117 0.219 0.000 0.999 134 I CA -0.805 60.524 61.300 0.049 0.000 1.129 134 I CB 1.610 39.478 38.000 -0.219 0.000 1.288 134 I HN 0.572 nan 8.210 nan 0.000 0.444 135 A N 7.825 130.720 122.820 0.126 0.000 2.304 135 A HA 0.848 5.168 4.320 -0.000 0.000 0.301 135 A C -0.693 176.969 177.584 0.130 0.000 1.132 135 A CA -0.426 51.686 52.037 0.124 0.000 0.819 135 A CB 0.689 19.734 19.000 0.076 0.000 1.094 135 A HN 0.709 nan 8.150 nan 0.000 0.492 136 L N 2.132 123.463 121.223 0.179 0.000 2.372 136 L HA 0.453 4.793 4.340 -0.000 0.000 0.274 136 L C 0.003 177.113 176.870 0.401 0.000 0.988 136 L CA -0.426 54.568 54.840 0.256 0.000 0.833 136 L CB 1.785 43.928 42.059 0.138 0.000 1.236 136 L HN 0.745 nan 8.230 nan 0.000 0.410 137 K N 2.672 123.266 120.400 0.323 0.000 2.213 137 K HA 0.314 4.634 4.320 -0.000 0.000 0.270 137 K C -0.604 176.085 176.600 0.149 0.000 1.002 137 K CA -0.494 55.919 56.287 0.210 0.000 0.868 137 K CB 1.615 34.154 32.500 0.064 0.000 1.093 137 K HN 0.675 nan 8.250 nan 0.000 0.454 138 C N 5.024 124.329 119.300 0.008 0.000 2.653 138 C HA 0.096 4.555 4.460 -0.000 0.000 0.421 138 C C 1.648 176.467 174.990 -0.285 0.000 1.334 138 C CA -0.187 58.542 59.018 -0.483 0.000 1.885 138 C CB -0.365 27.215 27.740 -0.268 0.000 2.645 138 C HN 1.042 nan 8.230 nan 0.000 0.601 139 K N 3.413 123.585 120.400 -0.380 0.000 2.365 139 K HA -0.075 4.245 4.320 -0.000 0.000 0.199 139 K C 0.598 176.936 176.600 -0.436 0.000 1.045 139 K CA 1.756 57.812 56.287 -0.385 0.000 0.962 139 K CB -0.153 32.052 32.500 -0.491 0.000 0.759 139 K HN 0.820 nan 8.250 nan 0.000 0.469 140 Y N 0.750 120.958 120.300 -0.154 0.000 2.222 140 Y HA -0.014 4.536 4.550 -0.000 0.000 0.290 140 Y C 2.791 178.639 175.900 -0.086 0.000 1.123 140 Y CA 0.554 58.587 58.100 -0.112 0.000 1.120 140 Y CB -0.535 37.848 38.460 -0.128 0.000 1.060 140 Y HN 0.368 nan 8.280 nan 0.000 0.508 141 C N -0.468 118.887 119.300 0.090 0.000 2.514 141 C HA 0.190 4.650 4.460 -0.000 0.000 0.271 141 C C 0.903 175.902 174.990 0.014 0.000 1.399 141 C CA 0.137 59.186 59.018 0.052 0.000 1.765 141 C CB -0.984 26.798 27.740 0.070 0.000 1.893 141 C HN 0.670 nan 8.230 nan 0.000 0.531 142 E N -0.012 120.178 120.200 -0.017 0.000 2.868 142 E HA -0.151 4.199 4.350 -0.000 0.000 0.278 142 E C -0.633 175.929 176.600 -0.064 0.000 1.009 142 E CA 0.527 56.899 56.400 -0.047 0.000 0.856 142 E CB -0.863 28.808 29.700 -0.047 0.000 1.428 142 E HN 0.687 nan 8.360 nan 0.000 0.423 143 K N 1.081 121.444 120.400 -0.061 0.000 2.130 143 K HA 0.334 4.654 4.320 -0.000 0.000 0.268 143 K C -0.027 176.314 176.600 -0.431 0.000 0.983 143 K CA -0.271 55.863 56.287 -0.255 0.000 0.893 143 K CB 1.405 33.761 32.500 -0.240 0.000 1.066 143 K HN 0.137 nan 8.250 nan 0.000 0.450 144 E N 2.629 122.478 120.200 -0.584 0.000 2.151 144 E HA 0.397 4.747 4.350 -0.000 0.000 0.275 144 E C -1.250 174.989 176.600 -0.603 0.000 0.936 144 E CA -0.465 55.698 56.400 -0.395 0.000 0.777 144 E CB 0.617 30.209 29.700 -0.179 0.000 1.108 144 E HN 0.256 nan 8.360 nan 0.000 0.401 145 F N 1.050 121.056 119.950 0.093 0.000 2.613 145 F HA 0.275 4.802 4.527 -0.000 0.000 0.314 145 F C 0.407 176.217 175.800 0.017 0.000 1.075 145 F CA -1.143 56.887 58.000 0.050 0.000 0.945 145 F CB 1.595 40.627 39.000 0.052 0.000 1.310 145 F HN 0.280 nan 8.300 nan 0.000 0.467 146 S N 1.034 116.836 115.700 0.171 0.000 2.560 146 S HA 0.008 4.478 4.470 -0.000 0.000 0.284 146 S C 1.367 175.924 174.600 -0.072 0.000 1.327 146 S CA -0.289 57.923 58.200 0.020 0.000 1.055 146 S CB 0.225 63.382 63.200 -0.073 0.000 0.868 146 S HN 0.831 nan 8.310 nan 0.000 0.506 147 H N 3.804 122.878 119.070 0.006 0.000 2.456 147 H HA -0.073 4.483 4.556 -0.000 0.000 0.296 147 H C 1.395 176.684 175.328 -0.066 0.000 1.079 147 H CA 1.964 57.981 56.048 -0.052 0.000 1.322 147 H CB -0.803 28.913 29.762 -0.076 0.000 1.388 147 H HN 0.767 nan 8.280 nan 0.000 0.538 148 N N 0.364 118.599 118.700 -0.775 0.000 2.270 148 N HA -0.053 4.687 4.740 -0.000 0.000 0.181 148 N C 1.967 177.361 175.510 -0.194 0.000 1.016 148 N CA 0.896 53.715 53.050 -0.386 0.000 0.870 148 N CB 0.292 38.574 38.487 -0.341 0.000 0.979 148 N HN 0.047 nan 8.380 nan 0.000 0.431 149 V N 0.445 120.266 119.914 -0.154 0.000 2.407 149 V HA -0.167 3.952 4.120 -0.000 0.000 0.248 149 V C 2.025 178.035 176.094 -0.140 0.000 1.055 149 V CA 1.272 63.513 62.300 -0.099 0.000 1.049 149 V CB -0.309 31.496 31.823 -0.029 0.000 0.662 149 V HN 0.164 nan 8.190 nan 0.000 0.455 150 V N -0.663 119.153 119.914 -0.164 0.000 2.488 150 V HA -0.088 4.032 4.120 -0.000 0.000 0.246 150 V C 2.102 178.104 176.094 -0.153 0.000 1.046 150 V CA 1.221 63.391 62.300 -0.217 0.000 1.053 150 V CB -0.471 31.162 31.823 -0.317 0.000 0.679 150 V HN 0.425 nan 8.190 nan 0.000 0.458 151 L N -0.029 121.125 121.223 -0.116 0.000 2.633 151 L HA -0.014 4.326 4.340 -0.000 0.000 0.235 151 L C 2.246 179.108 176.870 -0.013 0.000 1.163 151 L CA 0.773 55.584 54.840 -0.048 0.000 0.859 151 L CB -0.494 41.544 42.059 -0.036 0.000 0.973 151 L HN 0.386 nan 8.230 nan 0.000 0.451 152 A N -0.316 122.479 122.820 -0.040 0.000 1.941 152 A HA 0.168 4.488 4.320 -0.000 0.000 0.214 152 A C 0.708 178.270 177.584 -0.036 0.000 1.368 152 A CA 0.916 52.938 52.037 -0.025 0.000 0.651 152 A CB 0.139 19.119 19.000 -0.033 0.000 1.064 152 A HN 0.466 nan 8.150 nan 0.000 0.492 153 N N 0.000 118.663 118.700 -0.062 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.007 53.050 -0.072 0.000 0.885 153 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667