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 1ya7_1_T DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGSDHMVS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.606 176.600 0.009 0.000 0.988 4 K CA 0.000 56.292 56.287 0.008 0.000 0.838 4 K CB 0.000 32.505 32.500 0.007 0.000 1.064 5 R N 1.610 122.115 120.500 0.009 0.000 2.073 5 R HA -0.014 4.326 4.340 -0.001 0.000 0.229 5 R C 1.792 178.099 176.300 0.011 0.000 1.120 5 R CA 1.578 57.684 56.100 0.010 0.000 0.967 5 R CB -0.200 30.105 30.300 0.009 0.000 0.862 5 R HN 0.637 nan 8.270 nan 0.000 0.436 6 A N 1.459 124.285 122.820 0.010 0.000 1.969 6 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 6 A C 2.369 179.960 177.584 0.012 0.000 1.169 6 A CA 1.459 53.502 52.037 0.011 0.000 0.635 6 A CB -0.521 18.484 19.000 0.008 0.000 0.810 6 A HN 0.372 nan 8.150 nan 0.000 0.445 7 A N -0.093 122.734 122.820 0.012 0.000 1.902 7 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 7 A C 2.139 179.733 177.584 0.016 0.000 1.181 7 A CA 1.416 53.461 52.037 0.013 0.000 0.623 7 A CB -0.585 18.422 19.000 0.012 0.000 0.818 7 A HN 0.465 nan 8.150 nan 0.000 0.443 8 L N -0.366 120.867 121.223 0.016 0.000 2.046 8 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 8 L C 2.426 179.308 176.870 0.022 0.000 1.077 8 L CA 0.828 55.679 54.840 0.018 0.000 0.747 8 L CB -0.478 41.591 42.059 0.016 0.000 0.896 8 L HN 0.324 nan 8.230 nan 0.000 0.432 9 I N -0.340 120.242 120.570 0.020 0.000 2.202 9 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 9 I C 2.595 178.728 176.117 0.027 0.000 1.091 9 I CA 1.398 62.711 61.300 0.022 0.000 1.368 9 I CB -1.099 36.912 38.000 0.018 0.000 1.058 9 I HN 0.457 nan 8.210 nan 0.000 0.410 10 Q N 0.972 120.786 119.800 0.024 0.000 2.077 10 Q HA -0.249 4.090 4.340 -0.001 0.000 0.206 10 Q C 1.902 177.921 176.000 0.032 0.000 0.989 10 Q CA 1.835 57.654 55.803 0.026 0.000 0.853 10 Q CB 0.013 28.763 28.738 0.020 0.000 0.907 10 Q HN 0.485 nan 8.270 nan 0.000 0.418 11 N N 0.614 119.332 118.700 0.031 0.000 2.120 11 N HA -0.140 4.600 4.740 -0.001 0.000 0.188 11 N C 1.860 177.402 175.510 0.055 0.000 1.024 11 N CA 0.794 53.866 53.050 0.037 0.000 0.852 11 N CB -0.465 38.041 38.487 0.032 0.000 1.003 11 N HN 0.253 nan 8.380 nan 0.000 0.424 12 L N 0.856 122.111 121.223 0.054 0.000 1.989 12 L HA -0.155 4.185 4.340 -0.001 0.000 0.211 12 L C 2.376 179.306 176.870 0.099 0.000 1.071 12 L CA 1.435 56.318 54.840 0.071 0.000 0.749 12 L CB -0.145 41.940 42.059 0.043 0.000 0.890 12 L HN 0.209 nan 8.230 nan 0.000 0.431 13 R N -0.597 119.948 120.500 0.075 0.000 2.090 13 R HA -0.115 4.225 4.340 -0.001 0.000 0.228 13 R C 1.766 178.116 176.300 0.084 0.000 1.110 13 R CA 1.162 57.311 56.100 0.081 0.000 0.973 13 R CB -0.274 30.059 30.300 0.056 0.000 0.869 13 R HN 0.402 nan 8.270 nan 0.000 0.440 14 D N 0.421 120.858 120.400 0.062 0.000 2.219 14 D HA -0.113 4.527 4.640 -0.001 0.000 0.205 14 D C 1.940 178.263 176.300 0.039 0.000 0.970 14 D CA 1.574 55.600 54.000 0.043 0.000 0.851 14 D CB -0.090 40.727 40.800 0.027 0.000 0.943 14 D HN 0.203 nan 8.370 nan 0.000 0.488 15 S N -0.973 114.772 115.700 0.074 0.000 2.453 15 S HA -0.136 4.334 4.470 -0.001 0.000 0.231 15 S C 0.426 175.002 174.600 -0.040 0.000 1.005 15 S CA 0.365 58.594 58.200 0.048 0.000 0.949 15 S CB -0.165 63.117 63.200 0.137 0.000 0.774 15 S HN 0.172 nan 8.310 nan 0.000 0.510 16 Y N 2.062 122.366 120.300 0.006 0.000 2.400 16 Y HA 0.428 4.978 4.550 -0.001 0.000 0.335 16 Y C 0.334 176.243 175.900 0.016 0.000 1.066 16 Y CA -0.731 57.371 58.100 0.004 0.000 1.285 16 Y CB 1.432 39.894 38.460 0.004 0.000 1.103 16 Y HN 0.290 nan 8.280 nan 0.000 0.490 17 T N -2.647 111.969 114.554 0.103 0.000 2.919 17 T HA 0.250 4.600 4.350 -0.001 0.000 0.282 17 T C 1.060 175.820 174.700 0.101 0.000 1.020 17 T CA -0.692 61.462 62.100 0.090 0.000 0.994 17 T CB 1.692 70.587 68.868 0.046 0.000 1.180 17 T HN 0.446 nan 8.240 nan 0.000 0.566 18 E N 0.348 120.614 120.200 0.111 0.000 2.130 18 E HA -0.161 4.188 4.350 -0.001 0.000 0.196 18 E C 1.950 178.604 176.600 0.090 0.000 0.998 18 E CA 1.789 58.271 56.400 0.135 0.000 0.806 18 E CB -0.777 28.997 29.700 0.123 0.000 0.738 18 E HN 0.780 nan 8.360 nan 0.000 0.459 19 T N 0.489 115.068 114.554 0.042 0.000 2.720 19 T HA -0.130 4.220 4.350 -0.001 0.000 0.268 19 T C 2.016 176.721 174.700 0.009 0.000 1.037 19 T CA 1.619 63.743 62.100 0.041 0.000 1.144 19 T CB -0.202 68.671 68.868 0.007 0.000 0.864 19 T HN 0.147 nan 8.240 nan 0.000 0.444 20 S N 1.659 117.345 115.700 -0.024 0.000 2.382 20 S HA -0.122 4.348 4.470 -0.001 0.000 0.228 20 S C 2.503 177.035 174.600 -0.114 0.000 1.027 20 S CA 1.422 59.573 58.200 -0.082 0.000 0.991 20 S CB -0.373 62.773 63.200 -0.091 0.000 0.823 20 S HN 0.757 nan 8.310 nan 0.000 0.469 21 S N 1.102 116.762 115.700 -0.067 0.000 2.406 21 S HA 0.072 4.542 4.470 -0.001 0.000 0.224 21 S C 1.605 175.971 174.600 -0.390 0.000 1.030 21 S CA 0.189 58.255 58.200 -0.222 0.000 0.958 21 S CB -0.718 62.439 63.200 -0.073 0.000 0.811 21 S HN 0.368 nan 8.310 nan 0.000 0.489 22 F N 3.488 123.249 119.950 -0.315 0.000 2.126 22 F HA 0.036 4.563 4.527 -0.001 0.000 0.299 22 F C 2.520 178.133 175.800 -0.312 0.000 1.096 22 F CA 0.652 58.464 58.000 -0.313 0.000 1.255 22 F CB -1.029 37.847 39.000 -0.206 0.000 0.997 22 F HN 0.292 nan 8.300 nan 0.000 0.479 23 A N -0.469 122.126 122.820 -0.375 0.000 1.972 23 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 23 A C 2.354 179.647 177.584 -0.485 0.000 1.169 23 A CA 1.806 53.584 52.037 -0.431 0.000 0.635 23 A CB -1.323 17.531 19.000 -0.244 0.000 0.810 23 A HN 0.260 nan 8.150 nan 0.000 0.446 24 V N 0.551 120.144 119.914 -0.535 0.000 2.343 24 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 24 V C 2.424 177.998 176.094 -0.867 0.000 1.051 24 V CA 1.688 63.550 62.300 -0.730 0.000 1.036 24 V CB -0.610 30.688 31.823 -0.875 0.000 0.654 24 V HN 0.517 nan 8.190 nan 0.000 0.451 25 I N 0.093 120.195 120.570 -0.779 0.000 2.226 25 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 25 I C 2.529 178.423 176.117 -0.371 0.000 1.100 25 I CA 1.571 62.544 61.300 -0.546 0.000 1.374 25 I CB -1.245 36.481 38.000 -0.457 0.000 1.057 25 I HN 0.472 nan 8.210 nan 0.000 0.413 26 E N 0.487 120.343 120.200 -0.573 0.000 2.085 26 E HA -0.283 4.067 4.350 -0.001 0.000 0.194 26 E C 2.034 178.497 176.600 -0.229 0.000 0.994 26 E CA 1.476 57.612 56.400 -0.440 0.000 0.801 26 E CB -0.090 29.250 29.700 -0.598 0.000 0.743 26 E HN 0.399 nan 8.360 nan 0.000 0.453 27 E N 0.528 120.587 120.200 -0.236 0.000 2.077 27 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 27 E C 1.630 178.283 176.600 0.089 0.000 0.989 27 E CA 1.253 57.598 56.400 -0.091 0.000 0.800 27 E CB -0.277 29.355 29.700 -0.114 0.000 0.746 27 E HN 0.268 nan 8.360 nan 0.000 0.452 28 W N 0.642 121.861 121.300 -0.134 0.000 2.363 28 W HA 0.057 4.717 4.660 -0.001 0.000 0.296 28 W C 2.429 178.902 176.519 -0.076 0.000 1.212 28 W CA 1.252 58.539 57.345 -0.097 0.000 1.260 28 W CB -1.263 28.139 29.460 -0.098 0.000 1.131 28 W HN 0.282 nan 8.180 nan 0.000 0.530 29 A N -0.677 122.228 122.820 0.141 0.000 2.066 29 A HA 0.230 4.550 4.320 -0.001 0.000 0.218 29 A C 1.950 179.556 177.584 0.037 0.000 1.157 29 A CA 2.106 54.185 52.037 0.071 0.000 0.670 29 A CB -0.534 18.489 19.000 0.038 0.000 0.804 29 A HN 0.119 nan 8.150 nan 0.000 0.453 30 A N -1.474 121.361 122.820 0.025 0.000 2.113 30 A HA 0.501 4.821 4.320 -0.001 0.000 0.211 30 A C 2.227 179.819 177.584 0.013 0.000 2.359 30 A CA 0.913 52.955 52.037 0.009 0.000 1.274 30 A CB -1.178 17.815 19.000 -0.012 0.000 1.160 30 A HN 0.661 nan 8.150 nan 0.000 0.585 31 G N -0.541 108.265 108.800 0.010 0.000 2.469 31 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.220 31 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.220 31 G C 1.409 176.321 174.900 0.020 0.000 1.136 31 G CA 2.053 47.160 45.100 0.011 0.000 0.759 31 G HN 0.473 nan 8.290 nan 0.000 0.562 32 T N 1.129 115.709 114.554 0.043 0.000 2.732 32 T HA 0.034 4.384 4.350 -0.001 0.000 0.261 32 T C 2.447 177.133 174.700 -0.023 0.000 1.040 32 T CA 0.759 62.870 62.100 0.017 0.000 1.145 32 T CB -0.230 68.660 68.868 0.037 0.000 0.866 32 T HN 0.152 nan 8.240 nan 0.000 0.427 33 L N 0.945 122.157 121.223 -0.018 0.000 2.081 33 L HA -0.215 4.125 4.340 -0.001 0.000 0.212 33 L C 2.871 179.735 176.870 -0.009 0.000 1.080 33 L CA 1.498 56.325 54.840 -0.022 0.000 0.754 33 L CB -0.638 41.415 42.059 -0.010 0.000 0.893 33 L HN 0.353 nan 8.230 nan 0.000 0.433 34 Q N -0.541 119.259 119.800 -0.001 0.000 2.050 34 Q HA -0.258 4.082 4.340 -0.001 0.000 0.202 34 Q C 2.152 178.153 176.000 0.002 0.000 0.980 34 Q CA 1.657 57.460 55.803 0.001 0.000 0.840 34 Q CB -0.114 28.626 28.738 0.002 0.000 0.898 34 Q HN 0.319 nan 8.270 nan 0.000 0.424 35 E N 1.224 121.425 120.200 0.002 0.000 2.051 35 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 35 E C 1.684 178.293 176.600 0.015 0.000 0.991 35 E CA 1.226 57.629 56.400 0.006 0.000 0.799 35 E CB -0.266 29.435 29.700 0.002 0.000 0.748 35 E HN 0.352 nan 8.360 nan 0.000 0.449 36 I N 0.533 121.108 120.570 0.008 0.000 2.163 36 I HA -0.281 3.889 4.170 -0.001 0.000 0.243 36 I C 2.511 178.640 176.117 0.021 0.000 1.085 36 I CA 1.745 63.060 61.300 0.026 0.000 1.347 36 I CB -0.390 37.611 38.000 0.002 0.000 1.044 36 I HN 0.222 nan 8.210 nan 0.000 0.408 37 E N 1.388 121.592 120.200 0.006 0.000 2.085 37 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 37 E C 2.203 178.806 176.600 0.005 0.000 0.994 37 E CA 1.801 58.202 56.400 0.002 0.000 0.801 37 E CB -0.530 29.170 29.700 -0.001 0.000 0.743 37 E HN 0.419 nan 8.360 nan 0.000 0.453 38 G N 0.831 109.637 108.800 0.009 0.000 2.446 38 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.217 38 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.217 38 G C 1.676 176.586 174.900 0.017 0.000 1.168 38 G CA 1.226 46.333 45.100 0.012 0.000 0.771 38 G HN 0.349 nan 8.290 nan 0.000 0.551 39 I N 1.398 121.986 120.570 0.030 0.000 2.179 39 I HA -0.151 4.019 4.170 -0.001 0.000 0.242 39 I C 3.329 179.451 176.117 0.009 0.000 1.088 39 I CA 0.896 62.220 61.300 0.040 0.000 1.357 39 I CB -0.352 37.706 38.000 0.098 0.000 1.051 39 I HN 0.240 nan 8.210 nan 0.000 0.409 40 A N 1.254 124.073 122.820 -0.002 0.000 1.892 40 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 40 A C 2.352 179.922 177.584 -0.023 0.000 1.188 40 A CA 1.917 53.937 52.037 -0.029 0.000 0.631 40 A CB -0.556 18.428 19.000 -0.026 0.000 0.822 40 A HN 0.341 nan 8.150 nan 0.000 0.447 41 K N -0.533 119.862 120.400 -0.009 0.000 2.032 41 K HA -0.116 4.204 4.320 -0.001 0.000 0.209 41 K C 2.350 178.951 176.600 0.002 0.000 1.048 41 K CA 1.277 57.562 56.287 -0.004 0.000 0.927 41 K CB -0.433 32.068 32.500 0.001 0.000 0.712 41 K HN 0.463 nan 8.250 nan 0.000 0.441 42 A N 1.653 124.477 122.820 0.005 0.000 1.933 42 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 42 A C 2.416 180.007 177.584 0.011 0.000 1.175 42 A CA 1.793 53.837 52.037 0.010 0.000 0.628 42 A CB -0.572 18.436 19.000 0.013 0.000 0.814 42 A HN 0.342 nan 8.150 nan 0.000 0.444 43 A N -0.078 122.742 122.820 0.000 0.000 1.902 43 A HA 0.169 4.489 4.320 -0.001 0.000 0.217 43 A C 2.508 180.109 177.584 0.027 0.000 1.181 43 A CA 2.046 54.083 52.037 -0.000 0.000 0.623 43 A CB -1.015 17.960 19.000 -0.042 0.000 0.818 43 A HN 1.034 nan 8.150 nan 0.000 0.443 44 A N -0.140 122.684 122.820 0.007 0.000 1.902 44 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 44 A C 1.902 179.523 177.584 0.063 0.000 1.181 44 A CA 1.752 53.801 52.037 0.019 0.000 0.623 44 A CB -0.572 18.421 19.000 -0.012 0.000 0.818 44 A HN 0.635 nan 8.150 nan 0.000 0.443 45 E N -0.221 120.004 120.200 0.041 0.000 2.038 45 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 45 E C 2.342 178.974 176.600 0.054 0.000 1.000 45 E CA 1.166 57.591 56.400 0.042 0.000 0.803 45 E CB -0.338 29.378 29.700 0.026 0.000 0.750 45 E HN 0.610 nan 8.360 nan 0.000 0.448 46 A N 1.248 124.100 122.820 0.054 0.000 1.908 46 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 46 A C 2.088 179.715 177.584 0.072 0.000 1.181 46 A CA 1.706 53.775 52.037 0.053 0.000 0.627 46 A CB -0.782 18.241 19.000 0.038 0.000 0.818 46 A HN 0.367 nan 8.150 nan 0.000 0.445 47 H N -0.195 118.879 119.070 0.008 0.000 2.353 47 H HA -0.122 4.434 4.556 -0.001 0.000 0.300 47 H C 2.315 177.651 175.328 0.013 0.000 1.090 47 H CA 1.839 57.892 56.048 0.008 0.000 1.327 47 H CB -0.449 29.308 29.762 -0.008 0.000 1.383 47 H HN 0.420 nan 8.280 nan 0.000 0.508 48 G N 0.333 109.208 108.800 0.125 0.000 2.440 48 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.218 48 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.218 48 G C 1.953 176.863 174.900 0.017 0.000 1.154 48 G CA 1.208 46.352 45.100 0.074 0.000 0.767 48 G HN 0.361 nan 8.290 nan 0.000 0.552 49 V N 1.105 121.032 119.914 0.021 0.000 2.407 49 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 49 V C 2.759 178.867 176.094 0.023 0.000 1.055 49 V CA 1.604 63.918 62.300 0.023 0.000 1.049 49 V CB -0.381 31.460 31.823 0.031 0.000 0.662 49 V HN 0.403 nan 8.190 nan 0.000 0.455 50 I N -0.221 120.343 120.570 -0.010 0.000 2.286 50 I HA -0.178 3.991 4.170 -0.001 0.000 0.245 50 I C 2.714 178.786 176.117 -0.075 0.000 1.104 50 I CA 1.498 62.793 61.300 -0.008 0.000 1.397 50 I CB -0.447 37.506 38.000 -0.078 0.000 1.072 50 I HN 0.200 nan 8.210 nan 0.000 0.417 51 R N 1.341 121.751 120.500 -0.150 0.000 2.120 51 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 51 R C 0.900 177.177 176.300 -0.038 0.000 1.123 51 R CA 1.405 57.432 56.100 -0.122 0.000 0.975 51 R CB -0.143 30.093 30.300 -0.108 0.000 0.866 51 R HN 0.301 nan 8.270 nan 0.000 0.446 52 N N 0.746 119.441 118.700 -0.009 0.000 2.410 52 N HA 0.065 4.805 4.740 -0.001 0.000 0.231 52 N C -1.095 174.438 175.510 0.040 0.000 1.172 52 N CA 0.263 53.322 53.050 0.015 0.000 0.849 52 N CB 0.932 39.430 38.487 0.018 0.000 1.116 52 N HN 0.037 nan 8.380 nan 0.000 0.485 53 S N -0.819 114.919 115.700 0.063 0.000 2.526 53 S HA 0.452 4.922 4.470 -0.001 0.000 0.293 53 S C -0.181 174.517 174.600 0.163 0.000 1.092 53 S CA -0.555 57.728 58.200 0.138 0.000 0.980 53 S CB 2.140 65.507 63.200 0.277 0.000 1.048 53 S HN 0.003 nan 8.310 nan 0.000 0.483 54 T N 3.161 117.811 114.554 0.160 0.000 2.795 54 T HA 0.471 4.821 4.350 -0.001 0.000 0.282 54 T C -1.290 173.569 174.700 0.265 0.000 0.980 54 T CA -0.161 62.040 62.100 0.169 0.000 1.012 54 T CB 0.257 69.175 68.868 0.083 0.000 0.936 54 T HN 0.387 nan 8.240 nan 0.000 0.457 55 Y N 1.430 121.728 120.300 -0.003 0.000 2.330 55 Y HA 0.628 5.177 4.550 -0.001 0.000 0.336 55 Y C 0.797 176.697 175.900 -0.001 0.000 1.036 55 Y CA -0.738 57.362 58.100 -0.001 0.000 1.125 55 Y CB 1.501 39.962 38.460 0.001 0.000 1.194 55 Y HN 0.830 nan 8.280 nan 0.000 0.469 56 G N 1.941 110.768 108.800 0.046 0.000 3.016 56 G HA2 0.283 4.243 3.960 -0.001 0.000 0.270 56 G HA3 0.283 4.243 3.960 -0.001 0.000 0.270 56 G C 0.387 175.293 174.900 0.011 0.000 1.352 56 G CA -0.835 44.283 45.100 0.029 0.000 1.060 56 G HN 0.613 nan 8.290 nan 0.000 0.538 57 R N -0.846 119.657 120.500 0.005 0.000 2.237 57 R HA 0.013 4.352 4.340 -0.001 0.000 0.219 57 R C 2.430 178.715 176.300 -0.024 0.000 1.080 57 R CA 1.313 57.413 56.100 0.000 0.000 0.995 57 R CB -0.309 29.992 30.300 0.002 0.000 0.875 57 R HN 0.461 nan 8.270 nan 0.000 0.462 58 A N 0.274 123.067 122.820 -0.045 0.000 2.019 58 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 58 A C 1.806 179.332 177.584 -0.097 0.000 1.164 58 A CA 1.060 53.059 52.037 -0.063 0.000 0.644 58 A CB -0.134 18.825 19.000 -0.068 0.000 0.805 58 A HN 0.295 nan 8.150 nan 0.000 0.449 59 Q N -0.715 118.998 119.800 -0.146 0.000 2.369 59 Q HA 0.215 4.554 4.340 -0.001 0.000 0.206 59 Q C 1.909 177.864 176.000 -0.076 0.000 0.963 59 Q CA 1.108 56.779 55.803 -0.221 0.000 0.894 59 Q CB -0.428 27.965 28.738 -0.576 0.000 0.965 59 Q HN 0.646 nan 8.270 nan 0.000 0.475 60 A N -0.076 122.726 122.820 -0.031 0.000 2.218 60 A HA -0.014 4.306 4.320 -0.001 0.000 0.209 60 A C 1.431 179.004 177.584 -0.019 0.000 1.168 60 A CA 0.484 52.517 52.037 -0.006 0.000 0.804 60 A CB 0.093 19.097 19.000 0.007 0.000 0.834 60 A HN 0.277 nan 8.150 nan 0.000 0.482 61 E N -0.425 119.757 120.200 -0.029 0.000 2.364 61 E HA 0.080 4.430 4.350 -0.001 0.000 0.196 61 E C -0.136 176.449 176.600 -0.025 0.000 0.990 61 E CA 0.324 56.709 56.400 -0.026 0.000 0.886 61 E CB 0.331 30.015 29.700 -0.027 0.000 0.866 61 E HN 0.403 nan 8.360 nan 0.000 0.493 62 K N 0.554 120.936 120.400 -0.031 0.000 2.318 62 K HA 0.372 4.692 4.320 -0.001 0.000 0.249 62 K C -0.832 175.763 176.600 -0.009 0.000 0.942 62 K CA -0.454 55.820 56.287 -0.021 0.000 0.808 62 K CB 2.364 34.847 32.500 -0.027 0.000 1.189 62 K HN -0.198 nan 8.250 nan 0.000 0.428 63 S N 2.871 118.577 115.700 0.009 0.000 2.475 63 S HA 0.335 4.805 4.470 -0.001 0.000 0.281 63 S C -2.376 172.263 174.600 0.065 0.000 1.198 63 S CA -1.582 56.644 58.200 0.043 0.000 1.063 63 S CB 0.474 63.700 63.200 0.042 0.000 0.972 63 S HN 0.298 nan 8.310 nan 0.000 0.486 64 P HA 0.219 nan 4.420 nan 0.000 0.269 64 P C -0.110 177.227 177.300 0.062 0.000 1.252 64 P CA -0.190 62.954 63.100 0.073 0.000 0.780 64 P CB 0.680 32.440 31.700 0.101 0.000 0.829 65 E N 2.078 122.299 120.200 0.035 0.000 2.110 65 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 65 E C 1.924 178.531 176.600 0.013 0.000 0.988 65 E CA 1.221 57.636 56.400 0.024 0.000 0.804 65 E CB -0.346 29.363 29.700 0.016 0.000 0.745 65 E HN 0.575 nan 8.360 nan 0.000 0.458 66 Q N 0.502 120.309 119.800 0.011 0.000 2.096 66 Q HA -0.175 4.164 4.340 -0.001 0.000 0.204 66 Q C 2.021 178.012 176.000 -0.015 0.000 0.982 66 Q CA 1.246 57.051 55.803 0.004 0.000 0.850 66 Q CB 0.000 28.745 28.738 0.011 0.000 0.901 66 Q HN 0.351 nan 8.270 nan 0.000 0.422 67 L N 0.147 121.350 121.223 -0.033 0.000 2.072 67 L HA -0.143 4.197 4.340 -0.001 0.000 0.205 67 L C 2.515 179.280 176.870 -0.174 0.000 1.079 67 L CA 0.651 55.422 54.840 -0.115 0.000 0.752 67 L CB -0.693 41.262 42.059 -0.172 0.000 0.906 67 L HN 0.285 nan 8.230 nan 0.000 0.436 68 L N 0.422 121.576 121.223 -0.114 0.000 2.043 68 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 68 L C 2.722 179.570 176.870 -0.037 0.000 1.075 68 L CA 1.624 56.424 54.840 -0.066 0.000 0.752 68 L CB -1.320 40.753 42.059 0.023 0.000 0.891 68 L HN 0.337 nan 8.230 nan 0.000 0.432 69 G N -0.558 108.231 108.800 -0.019 0.000 2.408 69 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.217 69 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.217 69 G C 1.598 176.499 174.900 0.002 0.000 1.150 69 G CA 0.790 45.889 45.100 -0.002 0.000 0.776 69 G HN 0.197 nan 8.290 nan 0.000 0.542 70 V N 0.746 120.653 119.914 -0.012 0.000 2.358 70 V HA -0.095 4.025 4.120 -0.001 0.000 0.246 70 V C 2.886 178.999 176.094 0.031 0.000 1.047 70 V CA 1.356 63.659 62.300 0.004 0.000 1.035 70 V CB -0.336 31.479 31.823 -0.014 0.000 0.658 70 V HN 0.332 nan 8.190 nan 0.000 0.452 71 L N -0.554 120.666 121.223 -0.005 0.000 2.056 71 L HA -0.189 4.151 4.340 -0.001 0.000 0.207 71 L C 2.634 179.552 176.870 0.080 0.000 1.078 71 L CA 1.486 56.350 54.840 0.041 0.000 0.749 71 L CB -0.551 41.474 42.059 -0.056 0.000 0.901 71 L HN 0.331 nan 8.230 nan 0.000 0.433 72 Q N 0.537 120.361 119.800 0.041 0.000 2.061 72 Q HA -0.249 4.091 4.340 -0.001 0.000 0.204 72 Q C 2.271 178.300 176.000 0.048 0.000 0.984 72 Q CA 1.783 57.611 55.803 0.042 0.000 0.846 72 Q CB -0.195 28.561 28.738 0.030 0.000 0.902 72 Q HN 0.200 nan 8.270 nan 0.000 0.421 73 R N -1.352 119.181 120.500 0.054 0.000 2.091 73 R HA -0.209 4.131 4.340 -0.001 0.000 0.238 73 R C 2.183 178.532 176.300 0.081 0.000 1.136 73 R CA 1.618 57.752 56.100 0.057 0.000 0.959 73 R CB -0.519 29.814 30.300 0.055 0.000 0.856 73 R HN 0.408 nan 8.270 nan 0.000 0.437 74 Y N 1.352 121.649 120.300 -0.005 0.000 2.128 74 Y HA -0.303 4.247 4.550 -0.001 0.000 0.284 74 Y C 2.415 178.311 175.900 -0.007 0.000 1.154 74 Y CA 2.146 60.241 58.100 -0.009 0.000 1.149 74 Y CB -0.456 38.000 38.460 -0.007 0.000 0.976 74 Y HN 0.170 nan 8.280 nan 0.000 0.505 75 Q N -0.211 119.548 119.800 -0.068 0.000 2.084 75 Q HA -0.217 4.123 4.340 -0.001 0.000 0.202 75 Q C 1.681 177.620 176.000 -0.101 0.000 0.978 75 Q CA 1.963 57.683 55.803 -0.139 0.000 0.844 75 Q CB -0.150 28.567 28.738 -0.036 0.000 0.898 75 Q HN 0.472 nan 8.270 nan 0.000 0.426 76 D N 0.602 120.986 120.400 -0.025 0.000 2.123 76 D HA -0.189 4.451 4.640 -0.001 0.000 0.196 76 D C 1.928 178.217 176.300 -0.019 0.000 0.992 76 D CA 0.928 54.946 54.000 0.031 0.000 0.833 76 D CB -0.271 40.547 40.800 0.029 0.000 0.954 76 D HN 0.279 nan 8.370 nan 0.000 0.455 77 L N 0.216 121.384 121.223 -0.091 0.000 2.046 77 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 77 L C 2.250 179.019 176.870 -0.168 0.000 1.077 77 L CA 1.476 56.243 54.840 -0.121 0.000 0.747 77 L CB -0.227 41.763 42.059 -0.115 0.000 0.896 77 L HN 0.031 nan 8.230 nan 0.000 0.432 78 C N -0.592 118.529 119.300 -0.298 0.000 2.429 78 C HA -0.217 4.243 4.460 -0.001 0.000 0.277 78 C C 2.639 177.604 174.990 -0.041 0.000 1.262 78 C CA 1.154 60.009 59.018 -0.271 0.000 1.733 78 C CB -1.441 26.033 27.740 -0.443 0.000 2.010 78 C HN 0.715 nan 8.230 nan 0.000 0.483 79 H N 1.044 120.033 119.070 -0.134 0.000 2.289 79 H HA -0.174 4.382 4.556 -0.000 0.000 0.296 79 H C 1.938 177.291 175.328 0.042 0.000 1.091 79 H CA 1.927 57.946 56.048 -0.050 0.000 1.274 79 H CB -0.093 29.637 29.762 -0.054 0.000 1.364 79 H HN 0.416 nan 8.280 nan 0.000 0.490 80 N N 0.326 118.990 118.700 -0.060 0.000 2.120 80 N HA -0.128 4.611 4.740 -0.001 0.000 0.188 80 N C 2.169 177.729 175.510 0.084 0.000 1.024 80 N CA 1.184 54.182 53.050 -0.088 0.000 0.852 80 N CB -0.460 37.981 38.487 -0.077 0.000 1.003 80 N HN 0.206 nan 8.380 nan 0.000 0.424 81 V N 0.731 120.694 119.914 0.082 0.000 2.295 81 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 81 V C 2.032 178.264 176.094 0.230 0.000 1.049 81 V CA 1.435 63.815 62.300 0.133 0.000 1.024 81 V CB -0.825 30.915 31.823 -0.138 0.000 0.648 81 V HN 0.264 nan 8.190 nan 0.000 0.447 82 Y N 0.384 120.724 120.300 0.068 0.000 2.114 82 Y HA -0.352 4.198 4.550 -0.000 0.000 0.282 82 Y C 2.603 178.581 175.900 0.130 0.000 1.165 82 Y CA 2.258 60.414 58.100 0.094 0.000 1.148 82 Y CB -0.498 38.006 38.460 0.073 0.000 0.972 82 Y HN 0.257 nan 8.280 nan 0.000 0.504 83 C N 0.177 119.675 119.300 0.329 0.000 2.440 83 C HA -0.166 4.294 4.460 -0.001 0.000 0.278 83 C C 2.586 177.637 174.990 0.103 0.000 1.295 83 C CA 1.253 60.402 59.018 0.218 0.000 1.738 83 C CB -1.122 26.725 27.740 0.178 0.000 1.987 83 C HN 0.634 nan 8.230 nan 0.000 0.492 84 Q N 0.875 120.750 119.800 0.126 0.000 2.046 84 Q HA -0.118 4.221 4.340 -0.001 0.000 0.200 84 Q C 2.547 178.559 176.000 0.020 0.000 0.975 84 Q CA 1.773 57.610 55.803 0.057 0.000 0.836 84 Q CB -0.370 28.469 28.738 0.168 0.000 0.896 84 Q HN 0.714 nan 8.270 nan 0.000 0.428 85 A N 1.334 124.294 122.820 0.233 0.000 1.917 85 A HA -0.249 4.071 4.320 -0.001 0.000 0.219 85 A C 1.934 179.500 177.584 -0.029 0.000 1.182 85 A CA 1.540 53.680 52.037 0.172 0.000 0.633 85 A CB -0.458 18.649 19.000 0.178 0.000 0.819 85 A HN 0.239 nan 8.150 nan 0.000 0.448 86 E N -0.428 119.710 120.200 -0.103 0.000 2.160 86 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 86 E C 2.127 178.697 176.600 -0.050 0.000 0.991 86 E CA 1.632 57.964 56.400 -0.113 0.000 0.810 86 E CB -0.787 28.844 29.700 -0.115 0.000 0.742 86 E HN 0.640 nan 8.360 nan 0.000 0.466 87 T N 1.660 116.216 114.554 0.003 0.000 2.652 87 T HA -0.123 4.227 4.350 -0.001 0.000 0.267 87 T C 2.136 176.851 174.700 0.025 0.000 1.039 87 T CA 1.153 63.305 62.100 0.087 0.000 1.153 87 T CB -0.259 68.644 68.868 0.058 0.000 0.863 87 T HN 0.128 nan 8.240 nan 0.000 0.428 88 I N 0.503 121.033 120.570 -0.068 0.000 2.208 88 I HA -0.189 3.981 4.170 -0.001 0.000 0.245 88 I C 2.784 178.908 176.117 0.012 0.000 1.097 88 I CA 1.308 62.575 61.300 -0.055 0.000 1.363 88 I CB -0.340 37.579 38.000 -0.135 0.000 1.051 88 I HN 0.106 nan 8.210 nan 0.000 0.413 89 R N 0.470 120.962 120.500 -0.014 0.000 2.073 89 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 89 R C 2.360 178.630 176.300 -0.050 0.000 1.134 89 R CA 2.107 58.197 56.100 -0.018 0.000 0.952 89 R CB -0.342 29.932 30.300 -0.044 0.000 0.850 89 R HN 0.247 nan 8.270 nan 0.000 0.433 90 T N 0.279 114.763 114.554 -0.117 0.000 2.635 90 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 90 T C 1.809 176.437 174.700 -0.119 0.000 1.040 90 T CA 1.733 63.697 62.100 -0.227 0.000 1.156 90 T CB -0.312 68.202 68.868 -0.590 0.000 0.863 90 T HN 0.043 nan 8.240 nan 0.000 0.430 91 V N 1.018 120.926 119.914 -0.009 0.000 2.332 91 V HA -0.175 3.945 4.120 -0.001 0.000 0.248 91 V C 2.304 178.436 176.094 0.063 0.000 1.055 91 V CA 1.632 63.982 62.300 0.084 0.000 1.038 91 V CB -0.603 31.309 31.823 0.149 0.000 0.651 91 V HN 0.483 nan 8.190 nan 0.000 0.450 92 I N 0.103 120.703 120.570 0.049 0.000 2.235 92 I HA -0.097 4.073 4.170 -0.001 0.000 0.241 92 I C 2.646 178.760 176.117 -0.004 0.000 1.085 92 I CA 1.275 62.594 61.300 0.032 0.000 1.378 92 I CB -0.663 37.359 38.000 0.037 0.000 1.076 92 I HN 0.220 nan 8.210 nan 0.000 0.415 93 A N 1.465 124.277 122.820 -0.013 0.000 1.978 93 A HA -0.172 4.148 4.320 -0.001 0.000 0.220 93 A C 2.222 179.796 177.584 -0.017 0.000 1.170 93 A CA 1.764 53.791 52.037 -0.017 0.000 0.636 93 A CB -1.022 17.966 19.000 -0.020 0.000 0.810 93 A HN 0.644 nan 8.150 nan 0.000 0.448 94 I N -4.695 115.861 120.570 -0.022 0.000 3.564 94 I HA 0.160 4.330 4.170 -0.001 0.000 0.294 94 I C 1.328 177.446 176.117 0.003 0.000 1.289 94 I CA 0.526 61.819 61.300 -0.012 0.000 1.325 94 I CB -0.032 37.957 38.000 -0.018 0.000 1.039 94 I HN 0.091 nan 8.210 nan 0.000 0.474 95 R N 0.720 121.219 120.500 -0.001 0.000 2.508 95 R HA 0.456 4.796 4.340 -0.001 0.000 0.300 95 R C 0.167 176.453 176.300 -0.023 0.000 0.970 95 R CA -0.406 55.693 56.100 -0.002 0.000 1.102 95 R CB 0.622 30.928 30.300 0.010 0.000 1.246 95 R HN 0.290 nan 8.270 nan 0.000 0.539 96 I N 4.362 124.913 120.570 -0.032 0.000 2.662 96 I HA 0.002 4.172 4.170 -0.001 0.000 0.285 96 I C -1.616 174.494 176.117 -0.012 0.000 1.161 96 I CA -1.157 60.117 61.300 -0.045 0.000 1.415 96 I CB 0.214 38.193 38.000 -0.036 0.000 1.385 96 I HN -0.098 nan 8.210 nan 0.000 0.552 97 P HA 0.129 nan 4.420 nan 0.000 0.281 97 P C -0.466 176.843 177.300 0.016 0.000 1.281 97 P CA -0.732 62.364 63.100 -0.006 0.000 0.811 97 P CB 0.477 32.163 31.700 -0.023 0.000 1.154 98 E N -0.045 120.168 120.200 0.021 0.000 2.975 98 E HA -0.223 4.127 4.350 -0.001 0.000 0.269 98 E C -0.252 176.382 176.600 0.057 0.000 0.905 98 E CA 0.446 56.873 56.400 0.045 0.000 0.967 98 E CB -0.140 29.577 29.700 0.028 0.000 0.925 98 E HN 0.402 nan 8.360 nan 0.000 0.507 99 H N 4.079 123.159 119.070 0.016 0.000 3.026 99 H HA 0.139 4.694 4.556 -0.001 0.000 0.289 99 H C -0.605 174.732 175.328 0.015 0.000 1.022 99 H CA 0.581 56.643 56.048 0.022 0.000 1.477 99 H CB 0.355 30.132 29.762 0.024 0.000 1.510 99 H HN 0.325 nan 8.280 nan 0.000 0.535 100 K N 3.233 123.481 120.400 -0.252 0.000 2.466 100 K HA 0.197 4.516 4.320 -0.001 0.000 0.260 100 K C -0.095 176.392 176.600 -0.188 0.000 1.011 100 K CA -1.010 55.204 56.287 -0.122 0.000 0.871 100 K CB 1.518 33.978 32.500 -0.067 0.000 1.404 100 K HN 0.514 nan 8.250 nan 0.000 0.450 101 E N 1.759 121.920 120.200 -0.065 0.000 2.419 101 E HA 0.024 4.374 4.350 -0.001 0.000 0.190 101 E C -0.488 176.087 176.600 -0.041 0.000 1.040 101 E CA 0.253 56.625 56.400 -0.046 0.000 0.900 101 E CB 0.121 29.822 29.700 0.002 0.000 1.054 101 E HN 0.607 nan 8.360 nan 0.000 0.462 102 E N -0.782 119.387 120.200 -0.052 0.000 2.445 102 E HA 0.289 4.638 4.350 -0.001 0.000 0.279 102 E C -0.813 175.760 176.600 -0.045 0.000 1.018 102 E CA -0.723 55.654 56.400 -0.038 0.000 0.816 102 E CB 0.934 30.618 29.700 -0.026 0.000 1.356 102 E HN -0.210 nan 8.360 nan 0.000 0.462 103 D N 0.116 120.495 120.400 -0.036 0.000 2.800 103 D HA -0.139 4.501 4.640 -0.001 0.000 0.232 103 D C -0.553 175.720 176.300 -0.045 0.000 1.137 103 D CA 0.757 54.735 54.000 -0.037 0.000 0.718 103 D CB -1.337 39.441 40.800 -0.037 0.000 1.084 103 D HN 0.520 nan 8.370 nan 0.000 0.432 104 N N -0.172 118.502 118.700 -0.043 0.000 2.251 104 N HA 0.178 4.918 4.740 -0.001 0.000 0.217 104 N C 1.793 177.286 175.510 -0.028 0.000 1.124 104 N CA -0.151 52.875 53.050 -0.041 0.000 0.843 104 N CB 0.114 38.577 38.487 -0.041 0.000 1.024 104 N HN 0.418 nan 8.380 nan 0.000 0.501 105 L N -0.495 120.708 121.223 -0.032 0.000 2.027 105 L HA -0.018 4.322 4.340 -0.001 0.000 0.206 105 L C 2.382 179.227 176.870 -0.041 0.000 1.074 105 L CA 1.518 56.340 54.840 -0.031 0.000 0.745 105 L CB -0.597 41.442 42.059 -0.034 0.000 0.898 105 L HN 0.180 nan 8.230 nan 0.000 0.433 106 G N -0.529 108.237 108.800 -0.056 0.000 2.421 106 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.217 106 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.217 106 G C 1.589 176.441 174.900 -0.080 0.000 1.143 106 G CA 0.635 45.691 45.100 -0.072 0.000 0.784 106 G HN 0.170 nan 8.290 nan 0.000 0.541 107 V N 1.621 121.489 119.914 -0.076 0.000 2.392 107 V HA -0.161 3.959 4.120 -0.001 0.000 0.249 107 V C 3.276 179.322 176.094 -0.080 0.000 1.059 107 V CA 1.939 64.173 62.300 -0.110 0.000 1.051 107 V CB -0.801 30.980 31.823 -0.070 0.000 0.658 107 V HN 0.448 nan 8.190 nan 0.000 0.455 108 A N -0.260 122.562 122.820 0.004 0.000 2.015 108 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 108 A C 2.358 179.959 177.584 0.029 0.000 1.163 108 A CA 1.734 53.806 52.037 0.060 0.000 0.646 108 A CB -0.495 18.532 19.000 0.045 0.000 0.806 108 A HN 0.362 nan 8.150 nan 0.000 0.448 109 V N -0.083 119.820 119.914 -0.018 0.000 2.307 109 V HA -0.329 3.791 4.120 -0.001 0.000 0.245 109 V C 2.594 178.669 176.094 -0.032 0.000 1.045 109 V CA 2.203 64.488 62.300 -0.025 0.000 1.024 109 V CB -1.065 30.725 31.823 -0.055 0.000 0.651 109 V HN 0.631 nan 8.190 nan 0.000 0.449 110 Q N -0.768 118.978 119.800 -0.089 0.000 2.077 110 Q HA -0.252 4.088 4.340 -0.001 0.000 0.206 110 Q C 2.334 178.271 176.000 -0.106 0.000 0.989 110 Q CA 1.994 57.719 55.803 -0.130 0.000 0.853 110 Q CB -0.315 28.283 28.738 -0.234 0.000 0.907 110 Q HN 0.701 nan 8.270 nan 0.000 0.418 111 H N -0.522 118.557 119.070 0.015 0.000 2.423 111 H HA 0.015 4.571 4.556 -0.001 0.000 0.297 111 H C 1.984 177.327 175.328 0.025 0.000 1.075 111 H CA 1.318 57.379 56.048 0.020 0.000 1.342 111 H CB -0.136 29.636 29.762 0.016 0.000 1.395 111 H HN 0.328 nan 8.280 nan 0.000 0.530 112 A N 0.506 123.402 122.820 0.127 0.000 1.929 112 A HA -0.056 4.264 4.320 -0.001 0.000 0.216 112 A C 2.760 180.392 177.584 0.080 0.000 1.176 112 A CA 1.231 53.321 52.037 0.088 0.000 0.628 112 A CB -0.590 18.447 19.000 0.061 0.000 0.816 112 A HN 0.205 nan 8.150 nan 0.000 0.444 113 V N 0.025 119.983 119.914 0.073 0.000 2.379 113 V HA -0.188 3.931 4.120 -0.001 0.000 0.245 113 V C 2.498 178.650 176.094 0.096 0.000 1.044 113 V CA 1.598 63.952 62.300 0.090 0.000 1.036 113 V CB -0.723 31.158 31.823 0.097 0.000 0.664 113 V HN 0.549 nan 8.190 nan 0.000 0.453 114 L N 0.394 121.670 121.223 0.088 0.000 2.079 114 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 114 L C 2.581 179.503 176.870 0.086 0.000 1.081 114 L CA 2.169 57.062 54.840 0.088 0.000 0.752 114 L CB -0.548 41.573 42.059 0.103 0.000 0.896 114 L HN 0.406 nan 8.230 nan 0.000 0.433 115 K N 0.665 121.120 120.400 0.091 0.000 2.155 115 K HA -0.161 4.158 4.320 -0.001 0.000 0.203 115 K C 2.121 178.760 176.600 0.065 0.000 1.052 115 K CA 1.116 57.447 56.287 0.074 0.000 0.948 115 K CB -0.067 32.475 32.500 0.070 0.000 0.728 115 K HN 0.258 nan 8.250 nan 0.000 0.448 116 I N 1.225 121.838 120.570 0.071 0.000 2.315 116 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 116 I C 1.761 177.919 176.117 0.068 0.000 1.117 116 I CA 0.790 62.130 61.300 0.067 0.000 1.404 116 I CB 0.042 38.087 38.000 0.074 0.000 1.071 116 I HN 0.216 nan 8.210 nan 0.000 0.419 117 I N 0.720 121.340 120.570 0.083 0.000 2.226 117 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 117 I C 2.101 178.244 176.117 0.043 0.000 1.100 117 I CA 1.430 62.778 61.300 0.080 0.000 1.374 117 I CB -1.685 36.366 38.000 0.086 0.000 1.057 117 I HN 0.260 nan 8.210 nan 0.000 0.413 118 D N 0.977 121.402 120.400 0.043 0.000 2.106 118 D HA -0.236 4.403 4.640 -0.001 0.000 0.191 118 D C 2.077 178.404 176.300 0.044 0.000 0.997 118 D CA 1.392 55.416 54.000 0.039 0.000 0.834 118 D CB -0.320 40.508 40.800 0.047 0.000 0.956 118 D HN 0.441 nan 8.370 nan 0.000 0.448 119 E N -0.004 120.222 120.200 0.043 0.000 2.049 119 E HA -0.215 4.135 4.350 -0.001 0.000 0.198 119 E C 2.191 178.806 176.600 0.025 0.000 1.007 119 E CA 0.774 57.197 56.400 0.039 0.000 0.809 119 E CB -0.198 29.523 29.700 0.036 0.000 0.749 119 E HN 0.119 nan 8.360 nan 0.000 0.450 120 L N 1.452 122.679 121.223 0.007 0.000 1.990 120 L HA -0.246 4.094 4.340 -0.001 0.000 0.213 120 L C 2.034 178.908 176.870 0.008 0.000 1.072 120 L CA 2.127 56.952 54.840 -0.026 0.000 0.755 120 L CB -0.382 41.652 42.059 -0.041 0.000 0.889 120 L HN 0.162 nan 8.230 nan 0.000 0.432 121 E N -0.806 119.413 120.200 0.031 0.000 2.072 121 E HA -0.170 4.180 4.350 -0.001 0.000 0.190 121 E C 2.073 178.768 176.600 0.158 0.000 0.982 121 E CA 1.259 57.713 56.400 0.091 0.000 0.803 121 E CB -0.012 29.672 29.700 -0.027 0.000 0.755 121 E HN 0.440 nan 8.360 nan 0.000 0.453 122 I N 0.863 121.500 120.570 0.111 0.000 2.429 122 I HA -0.106 4.063 4.170 -0.001 0.000 0.247 122 I C 2.034 178.208 176.117 0.095 0.000 1.099 122 I CA 1.105 62.474 61.300 0.116 0.000 1.422 122 I CB -0.726 37.331 38.000 0.095 0.000 1.112 122 I HN -0.051 nan 8.210 nan 0.000 0.430 123 K N 0.478 120.925 120.400 0.078 0.000 2.056 123 K HA 0.097 4.416 4.320 -0.001 0.000 0.205 123 K C 2.052 178.704 176.600 0.087 0.000 1.035 123 K CA 1.378 57.714 56.287 0.081 0.000 0.955 123 K CB -0.918 31.630 32.500 0.080 0.000 0.769 123 K HN 0.202 nan 8.250 nan 0.000 0.447 124 T N 2.707 117.296 114.554 0.058 0.000 2.746 124 T HA -0.058 4.291 4.350 -0.001 0.000 0.267 124 T C 1.957 176.690 174.700 0.056 0.000 1.039 124 T CA 1.137 63.258 62.100 0.034 0.000 1.142 124 T CB -0.117 68.686 68.868 -0.109 0.000 0.866 124 T HN 0.063 nan 8.240 nan 0.000 0.444 125 L N 0.238 121.486 121.223 0.042 0.000 2.585 125 L HA 0.318 4.658 4.340 -0.001 0.000 0.226 125 L C 1.601 178.475 176.870 0.007 0.000 1.113 125 L CA -0.030 54.822 54.840 0.020 0.000 0.876 125 L CB -0.436 41.642 42.059 0.031 0.000 1.072 125 L HN 0.436 nan 8.230 nan 0.000 0.468 126 G N 1.204 110.034 108.800 0.051 0.000 2.372 126 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.297 126 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.297 126 G C 0.920 175.834 174.900 0.024 0.000 1.005 126 G CA 0.668 45.802 45.100 0.056 0.000 1.173 126 G HN 0.519 nan 8.290 nan 0.000 0.511 127 S N -0.933 114.803 115.700 0.059 0.000 2.486 127 S HA 0.406 4.875 4.470 -0.001 0.000 0.220 127 S C 1.587 176.300 174.600 0.188 0.000 1.011 127 S CA 0.823 59.040 58.200 0.028 0.000 0.921 127 S CB 0.482 63.692 63.200 0.016 0.000 0.785 127 S HN 1.590 nan 8.310 nan 0.000 0.517 128 G N 1.803 110.710 108.800 0.178 0.000 2.527 128 G HA2 0.355 4.315 3.960 -0.001 0.000 0.248 128 G HA3 0.355 4.315 3.960 -0.001 0.000 0.248 128 G C 0.558 175.555 174.900 0.160 0.000 1.231 128 G CA -0.179 45.013 45.100 0.153 0.000 0.838 128 G HN 0.568 nan 8.290 nan 0.000 0.570 129 E N -0.059 120.189 120.200 0.080 0.000 2.285 129 E HA 0.052 4.401 4.350 -0.001 0.000 0.194 129 E C 0.393 177.014 176.600 0.035 0.000 0.997 129 E CA 0.637 57.047 56.400 0.018 0.000 0.845 129 E CB 0.221 29.895 29.700 -0.044 0.000 0.782 129 E HN 0.285 nan 8.360 nan 0.000 0.491 130 K N 1.462 121.892 120.400 0.050 0.000 2.541 130 K HA 0.220 4.539 4.320 -0.001 0.000 0.250 130 K C -1.185 175.449 176.600 0.057 0.000 0.950 130 K CA -0.426 55.889 56.287 0.047 0.000 0.805 130 K CB 2.164 34.682 32.500 0.030 0.000 1.166 130 K HN 0.119 nan 8.250 nan 0.000 0.430 131 S N 0.971 116.706 115.700 0.060 0.000 2.585 131 S HA 0.448 4.917 4.470 -0.001 0.000 0.273 131 S C 0.742 175.369 174.600 0.045 0.000 1.339 131 S CA -0.714 57.521 58.200 0.058 0.000 1.028 131 S CB 1.296 64.532 63.200 0.060 0.000 0.906 131 S HN 0.649 nan 8.310 nan 0.000 0.528 132 G N 0.702 109.528 108.800 0.043 0.000 2.494 132 G HA2 0.328 4.287 3.960 -0.001 0.000 0.270 132 G HA3 0.328 4.287 3.960 -0.001 0.000 0.270 132 G C 1.126 176.043 174.900 0.029 0.000 1.423 132 G CA -0.175 44.946 45.100 0.035 0.000 1.055 132 G HN 1.103 nan 8.290 nan 0.000 0.536 133 S N -1.601 114.114 115.700 0.025 0.000 2.442 133 S HA 0.000 4.470 4.470 -0.001 0.000 0.236 133 S C 1.964 176.576 174.600 0.020 0.000 1.007 133 S CA 1.232 59.444 58.200 0.020 0.000 0.965 133 S CB -0.277 62.933 63.200 0.017 0.000 0.773 133 S HN 0.922 nan 8.310 nan 0.000 0.504 134 G N 0.850 109.665 108.800 0.024 0.000 3.327 134 G HA2 0.489 4.448 3.960 -0.001 0.000 0.240 134 G HA3 0.489 4.448 3.960 -0.001 0.000 0.240 134 G C 0.871 175.786 174.900 0.026 0.000 1.222 134 G CA -0.039 45.075 45.100 0.024 0.000 0.871 134 G HN 0.994 nan 8.290 nan 0.000 0.525 135 G N -0.304 108.512 108.800 0.026 0.000 2.622 135 G HA2 0.216 4.175 3.960 -0.001 0.000 0.272 135 G HA3 0.216 4.175 3.960 -0.001 0.000 0.272 135 G C 0.276 175.197 174.900 0.036 0.000 1.308 135 G CA -0.001 45.115 45.100 0.027 0.000 0.919 135 G HN 1.492 nan 8.290 nan 0.000 0.565 136 A N 0.161 123.001 122.820 0.034 0.000 2.399 136 A HA 0.755 5.075 4.320 -0.001 0.000 0.327 136 A C -0.789 176.813 177.584 0.030 0.000 1.367 136 A CA -0.230 51.834 52.037 0.044 0.000 0.842 136 A CB 1.308 20.340 19.000 0.053 0.000 1.142 136 A HN 0.544 nan 8.150 nan 0.000 0.495 137 P HA 0.016 nan 4.420 nan 0.000 0.231 137 P C 0.773 178.070 177.300 -0.004 0.000 1.168 137 P CA 0.783 63.891 63.100 0.012 0.000 0.779 137 P CB 0.143 31.864 31.700 0.035 0.000 0.844 138 T N 0.735 115.324 114.554 0.059 0.000 2.907 138 T HA 0.175 4.524 4.350 -0.001 0.000 0.298 138 T C -1.524 173.182 174.700 0.010 0.000 1.017 138 T CA -1.592 60.560 62.100 0.086 0.000 1.118 138 T CB 0.442 69.414 68.868 0.173 0.000 0.948 138 T HN -0.132 nan 8.240 nan 0.000 0.531 139 P HA 0.180 nan 4.420 nan 0.000 0.216 139 P C 0.135 177.397 177.300 -0.064 0.000 1.150 139 P CA 0.858 63.911 63.100 -0.077 0.000 0.837 139 P CB 0.207 31.840 31.700 -0.110 0.000 0.786 140 I N -2.903 117.664 120.570 -0.005 0.000 2.842 140 I HA 0.496 4.666 4.170 -0.001 0.000 0.297 140 I C -0.074 176.134 176.117 0.152 0.000 1.380 140 I CA -1.064 60.268 61.300 0.052 0.000 1.018 140 I CB 2.079 40.091 38.000 0.019 0.000 1.311 140 I HN -0.114 nan 8.210 nan 0.000 0.439 141 G N 3.288 112.174 108.800 0.143 0.000 2.702 141 G HA2 0.308 4.268 3.960 -0.001 0.000 0.254 141 G HA3 0.308 4.268 3.960 -0.001 0.000 0.254 141 G C 0.328 175.224 174.900 -0.006 0.000 1.380 141 G CA -0.439 44.712 45.100 0.084 0.000 1.042 141 G HN 0.638 nan 8.290 nan 0.000 0.557 142 M N -0.990 118.429 119.600 -0.301 0.000 2.213 142 M HA 0.065 4.545 4.480 -0.001 0.000 0.263 142 M C 0.762 176.697 176.300 -0.608 0.000 1.062 142 M CA 1.454 56.383 55.300 -0.617 0.000 1.105 142 M CB -0.264 31.671 32.600 -1.108 0.000 1.385 142 M HN 0.454 nan 8.290 nan 0.000 0.417 143 Y N -0.851 119.483 120.300 0.056 0.000 2.833 143 Y HA 0.552 5.102 4.550 -0.000 0.000 0.339 143 Y C 1.517 177.486 175.900 0.116 0.000 1.032 143 Y CA -0.277 57.857 58.100 0.057 0.000 1.450 143 Y CB -1.002 37.477 38.460 0.030 0.000 1.296 143 Y HN 0.214 nan 8.280 nan 0.000 0.535 144 A N 0.245 123.188 122.820 0.206 0.000 1.898 144 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 144 A C 2.049 179.769 177.584 0.226 0.000 1.181 144 A CA 1.174 53.387 52.037 0.293 0.000 0.620 144 A CB -0.427 18.765 19.000 0.321 0.000 0.819 144 A HN 0.513 nan 8.150 nan 0.000 0.442 145 L N 0.216 121.532 121.223 0.155 0.000 1.989 145 L HA -0.173 4.167 4.340 -0.001 0.000 0.211 145 L C 2.471 179.407 176.870 0.110 0.000 1.071 145 L CA 2.550 57.456 54.840 0.109 0.000 0.749 145 L CB -0.875 41.238 42.059 0.089 0.000 0.890 145 L HN 0.521 nan 8.230 nan 0.000 0.431 146 R N -0.275 120.295 120.500 0.116 0.000 2.105 146 R HA -0.216 4.124 4.340 -0.001 0.000 0.239 146 R C 2.205 178.540 176.300 0.059 0.000 1.135 146 R CA 1.789 57.936 56.100 0.079 0.000 0.967 146 R CB -0.254 30.099 30.300 0.087 0.000 0.861 146 R HN 0.754 nan 8.270 nan 0.000 0.442 147 E N -1.108 119.163 120.200 0.118 0.000 2.152 147 E HA -0.240 4.110 4.350 -0.001 0.000 0.192 147 E C 1.790 178.373 176.600 -0.029 0.000 0.983 147 E CA 0.874 57.358 56.400 0.139 0.000 0.818 147 E CB -0.598 29.274 29.700 0.287 0.000 0.758 147 E HN 0.492 nan 8.360 nan 0.000 0.467 148 Y N 2.213 122.208 120.300 -0.507 0.000 2.114 148 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 148 Y C 2.038 177.674 175.900 -0.439 0.000 1.143 148 Y CA 1.796 59.263 58.100 -1.054 0.000 1.135 148 Y CB -0.299 37.508 38.460 -1.089 0.000 0.980 148 Y HN -0.035 nan 8.280 nan 0.000 0.499 149 L N -0.715 120.307 121.223 -0.335 0.000 2.083 149 L HA -0.230 4.109 4.340 -0.001 0.000 0.209 149 L C 2.840 179.568 176.870 -0.236 0.000 1.083 149 L CA 1.631 56.288 54.840 -0.304 0.000 0.752 149 L CB -0.935 41.073 42.059 -0.086 0.000 0.899 149 L HN 0.280 nan 8.230 nan 0.000 0.433 150 S N -0.223 115.389 115.700 -0.146 0.000 2.356 150 S HA -0.190 4.280 4.470 -0.001 0.000 0.223 150 S C 2.162 176.703 174.600 -0.098 0.000 1.032 150 S CA 1.293 59.441 58.200 -0.086 0.000 1.005 150 S CB -0.123 63.061 63.200 -0.027 0.000 0.867 150 S HN 0.425 nan 8.310 nan 0.000 0.449 151 A N 1.759 124.514 122.820 -0.108 0.000 1.858 151 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 151 A C 2.287 179.788 177.584 -0.138 0.000 1.190 151 A CA 1.664 53.660 52.037 -0.068 0.000 0.617 151 A CB -0.844 18.184 19.000 0.048 0.000 0.827 151 A HN 0.597 nan 8.150 nan 0.000 0.443 152 R N -0.663 119.651 120.500 -0.310 0.000 2.096 152 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 152 R C 2.571 178.765 176.300 -0.177 0.000 1.127 152 R CA 1.555 57.474 56.100 -0.302 0.000 0.968 152 R CB -0.273 29.681 30.300 -0.575 0.000 0.861 152 R HN 0.561 nan 8.270 nan 0.000 0.440 153 S N -0.744 114.854 115.700 -0.169 0.000 2.368 153 S HA -0.112 4.358 4.470 -0.001 0.000 0.224 153 S C 1.691 176.252 174.600 -0.065 0.000 1.029 153 S CA 1.851 59.989 58.200 -0.104 0.000 0.988 153 S CB -0.163 62.981 63.200 -0.093 0.000 0.838 153 S HN 0.414 nan 8.310 nan 0.000 0.462 154 T N 1.667 116.187 114.554 -0.058 0.000 2.708 154 T HA -0.064 4.285 4.350 -0.001 0.000 0.266 154 T C 1.834 176.518 174.700 -0.027 0.000 1.037 154 T CA 1.566 63.645 62.100 -0.034 0.000 1.146 154 T CB -0.510 68.344 68.868 -0.023 0.000 0.865 154 T HN 0.266 nan 8.240 nan 0.000 0.435 155 V N 1.412 121.308 119.914 -0.030 0.000 2.295 155 V HA -0.176 3.944 4.120 -0.001 0.000 0.246 155 V C 2.477 178.563 176.094 -0.014 0.000 1.049 155 V CA 1.711 64.001 62.300 -0.016 0.000 1.024 155 V CB -0.656 31.160 31.823 -0.011 0.000 0.648 155 V HN 0.529 nan 8.190 nan 0.000 0.447 156 E N -0.223 119.962 120.200 -0.025 0.000 2.086 156 E HA -0.296 4.054 4.350 -0.001 0.000 0.200 156 E C 2.099 178.690 176.600 -0.016 0.000 1.012 156 E CA 1.701 58.089 56.400 -0.020 0.000 0.812 156 E CB -0.234 29.446 29.700 -0.034 0.000 0.743 156 E HN 0.583 nan 8.360 nan 0.000 0.453 157 D N 0.349 120.737 120.400 -0.020 0.000 2.097 157 D HA -0.145 4.494 4.640 -0.001 0.000 0.195 157 D C 1.816 178.110 176.300 -0.010 0.000 0.989 157 D CA 1.054 55.044 54.000 -0.016 0.000 0.827 157 D CB 0.105 40.894 40.800 -0.018 0.000 0.966 157 D HN 0.089 nan 8.370 nan 0.000 0.456 158 K N 0.142 120.537 120.400 -0.008 0.000 2.057 158 K HA -0.091 4.229 4.320 -0.001 0.000 0.207 158 K C 2.353 178.953 176.600 -0.001 0.000 1.049 158 K CA 0.601 56.886 56.287 -0.004 0.000 0.931 158 K CB -0.033 32.465 32.500 -0.002 0.000 0.714 158 K HN 0.181 nan 8.250 nan 0.000 0.440 159 L N 0.812 122.036 121.223 0.001 0.000 2.179 159 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 159 L C 1.089 177.961 176.870 0.002 0.000 1.096 159 L CA 0.363 55.206 54.840 0.006 0.000 0.779 159 L CB -0.093 41.974 42.059 0.013 0.000 0.922 159 L HN 0.084 nan 8.230 nan 0.000 0.443 160 L N -0.966 120.256 121.223 -0.002 0.000 2.439 160 L HA 0.324 4.663 4.340 -0.001 0.000 0.259 160 L C 1.204 178.072 176.870 -0.004 0.000 1.129 160 L CA -0.546 54.291 54.840 -0.004 0.000 0.803 160 L CB 0.300 42.354 42.059 -0.008 0.000 1.161 160 L HN 0.002 nan 8.230 nan 0.000 0.462 173 G N 0.341 109.141 108.800 -0.000 0.000 2.716 173 G HA2 0.459 4.418 3.960 -0.001 0.000 0.251 173 G HA3 0.459 4.418 3.960 -0.001 0.000 0.251 173 G C 0.732 175.633 174.900 0.002 0.000 1.224 173 G CA 0.591 45.692 45.100 0.001 0.000 0.891 173 G HN 1.331 nan 8.290 nan 0.000 0.561 174 S N -0.854 114.848 115.700 0.003 0.000 2.549 174 S HA 0.075 4.544 4.470 -0.001 0.000 0.286 174 S C 1.089 175.693 174.600 0.006 0.000 1.314 174 S CA -0.245 57.957 58.200 0.004 0.000 1.062 174 S CB 0.683 63.886 63.200 0.005 0.000 0.865 174 S HN 0.526 nan 8.310 nan 0.000 0.498 175 Q N 2.356 122.159 119.800 0.005 0.000 2.319 175 Q HA 0.089 4.428 4.340 -0.001 0.000 0.202 175 Q C 0.434 176.438 176.000 0.007 0.000 0.896 175 Q CA -0.005 55.801 55.803 0.006 0.000 0.942 175 Q CB 0.258 28.999 28.738 0.004 0.000 1.083 175 Q HN 0.660 nan 8.270 nan 0.000 0.510 176 S N 3.301 119.005 115.700 0.006 0.000 2.506 176 S HA 0.042 4.512 4.470 -0.001 0.000 0.291 176 S C -1.209 173.396 174.600 0.008 0.000 1.230 176 S CA -1.113 57.091 58.200 0.006 0.000 1.107 176 S CB 0.695 63.898 63.200 0.005 0.000 0.942 176 S HN 0.089 nan 8.310 nan 0.000 0.502 177 P HA -0.053 nan 4.420 nan 0.000 0.217 177 P C 1.330 178.634 177.300 0.007 0.000 1.150 177 P CA 0.979 64.085 63.100 0.009 0.000 0.832 177 P CB -0.100 31.604 31.700 0.007 0.000 0.787 178 S N -0.049 115.653 115.700 0.003 0.000 2.419 178 S HA -0.100 4.370 4.470 -0.001 0.000 0.233 178 S C 1.889 176.488 174.600 -0.000 0.000 1.016 178 S CA 0.673 58.873 58.200 -0.001 0.000 0.974 178 S CB -1.024 62.175 63.200 -0.002 0.000 0.786 178 S HN 0.050 nan 8.310 nan 0.000 0.492 179 L N 1.380 122.606 121.223 0.005 0.000 2.046 179 L HA 0.017 4.357 4.340 -0.001 0.000 0.208 179 L C 2.017 178.896 176.870 0.016 0.000 1.077 179 L CA 1.379 56.224 54.840 0.009 0.000 0.747 179 L CB -0.618 41.446 42.059 0.010 0.000 0.896 179 L HN 0.265 nan 8.230 nan 0.000 0.432 180 L N -1.078 120.158 121.223 0.023 0.000 2.056 180 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 180 L C 2.243 179.128 176.870 0.025 0.000 1.078 180 L CA 1.707 56.574 54.840 0.045 0.000 0.749 180 L CB -0.510 41.581 42.059 0.053 0.000 0.901 180 L HN 0.261 nan 8.230 nan 0.000 0.433 181 L N -0.808 120.411 121.223 -0.008 0.000 2.141 181 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 181 L C 2.530 179.354 176.870 -0.077 0.000 1.094 181 L CA 1.281 56.087 54.840 -0.055 0.000 0.763 181 L CB -0.518 41.517 42.059 -0.040 0.000 0.908 181 L HN 0.397 nan 8.230 nan 0.000 0.437 182 E N 0.378 120.557 120.200 -0.035 0.000 2.077 182 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 182 E C 2.219 178.807 176.600 -0.019 0.000 0.989 182 E CA 1.113 57.500 56.400 -0.022 0.000 0.800 182 E CB 0.005 29.704 29.700 -0.001 0.000 0.746 182 E HN 0.298 nan 8.360 nan 0.000 0.452 183 L N 1.350 122.570 121.223 -0.004 0.000 2.012 183 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 183 L C 2.531 179.382 176.870 -0.033 0.000 1.073 183 L CA 1.838 56.700 54.840 0.036 0.000 0.748 183 L CB -0.369 41.765 42.059 0.125 0.000 0.891 183 L HN 0.002 nan 8.230 nan 0.000 0.431 184 R N -1.208 119.111 120.500 -0.302 0.000 2.081 184 R HA -0.223 4.116 4.340 -0.001 0.000 0.235 184 R C 2.353 178.469 176.300 -0.307 0.000 1.131 184 R CA 1.631 57.278 56.100 -0.754 0.000 0.960 184 R CB -0.239 29.402 30.300 -1.098 0.000 0.856 184 R HN 0.384 nan 8.270 nan 0.000 0.436 185 Q N 0.697 120.400 119.800 -0.162 0.000 2.124 185 Q HA -0.083 4.257 4.340 -0.001 0.000 0.202 185 Q C 1.885 177.912 176.000 0.045 0.000 0.977 185 Q CA 1.593 57.361 55.803 -0.059 0.000 0.850 185 Q CB -0.128 28.589 28.738 -0.035 0.000 0.901 185 Q HN 0.453 nan 8.270 nan 0.000 0.429 186 I N 0.215 120.844 120.570 0.098 0.000 2.202 186 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 186 I C 1.550 177.925 176.117 0.429 0.000 1.091 186 I CA 1.266 62.730 61.300 0.274 0.000 1.368 186 I CB -0.303 37.811 38.000 0.191 0.000 1.058 186 I HN 0.156 nan 8.210 nan 0.000 0.410 187 D N 1.172 121.757 120.400 0.308 0.000 2.106 187 D HA -0.215 4.425 4.640 -0.001 0.000 0.191 187 D C 2.228 178.652 176.300 0.206 0.000 0.997 187 D CA 1.832 56.032 54.000 0.332 0.000 0.834 187 D CB -0.338 40.619 40.800 0.261 0.000 0.956 187 D HN 0.376 nan 8.370 nan 0.000 0.448 188 A N 0.834 123.696 122.820 0.070 0.000 1.873 188 A HA -0.185 4.135 4.320 -0.001 0.000 0.215 188 A C 1.875 179.565 177.584 0.176 0.000 1.186 188 A CA 1.844 53.872 52.037 -0.014 0.000 0.616 188 A CB -0.531 18.359 19.000 -0.184 0.000 0.823 188 A HN 0.035 nan 8.150 nan 0.000 0.442 189 D N -1.008 119.474 120.400 0.137 0.000 2.144 189 D HA -0.095 4.544 4.640 -0.001 0.000 0.199 189 D C 1.510 177.790 176.300 -0.033 0.000 0.984 189 D CA 1.027 55.055 54.000 0.047 0.000 0.834 189 D CB -0.367 40.415 40.800 -0.029 0.000 0.955 189 D HN 0.483 nan 8.370 nan 0.000 0.465 190 F N 0.115 120.113 119.950 0.080 0.000 2.186 190 F HA -0.108 4.419 4.527 -0.001 0.000 0.299 190 F C 2.355 178.132 175.800 -0.038 0.000 1.090 190 F CA 0.650 58.667 58.000 0.027 0.000 1.307 190 F CB -0.126 38.904 39.000 0.051 0.000 1.019 190 F HN -0.079 nan 8.300 nan 0.000 0.489 191 M N -0.768 118.925 119.600 0.154 0.000 2.132 191 M HA -0.154 4.326 4.480 -0.001 0.000 0.263 191 M C 2.343 178.657 176.300 0.024 0.000 1.065 191 M CA 1.256 56.612 55.300 0.093 0.000 1.122 191 M CB -1.391 31.305 32.600 0.160 0.000 1.365 191 M HN 0.237 nan 8.290 nan 0.000 0.411 192 L N 0.892 122.142 121.223 0.044 0.000 2.012 192 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 192 L C 2.262 179.041 176.870 -0.151 0.000 1.073 192 L CA 2.020 56.781 54.840 -0.131 0.000 0.748 192 L CB -0.745 41.255 42.059 -0.098 0.000 0.891 192 L HN 0.199 nan 8.230 nan 0.000 0.431 193 K N -1.076 119.231 120.400 -0.155 0.000 2.063 193 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 193 K C 1.937 178.401 176.600 -0.227 0.000 1.048 193 K CA 1.685 57.853 56.287 -0.198 0.000 0.928 193 K CB -0.355 31.982 32.500 -0.273 0.000 0.713 193 K HN 0.297 nan 8.250 nan 0.000 0.442 194 V N 1.767 121.541 119.914 -0.234 0.000 2.332 194 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 194 V C 1.973 177.884 176.094 -0.306 0.000 1.055 194 V CA 1.832 63.905 62.300 -0.378 0.000 1.038 194 V CB -0.462 31.201 31.823 -0.267 0.000 0.651 194 V HN 0.353 nan 8.190 nan 0.000 0.450 195 E N 0.021 120.105 120.200 -0.193 0.000 2.085 195 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 195 E C 2.220 178.737 176.600 -0.139 0.000 0.994 195 E CA 1.408 57.717 56.400 -0.152 0.000 0.801 195 E CB -0.206 29.403 29.700 -0.151 0.000 0.743 195 E HN 0.524 nan 8.360 nan 0.000 0.453 196 L N 0.307 121.441 121.223 -0.149 0.000 2.044 196 L HA -0.084 4.256 4.340 -0.001 0.000 0.205 196 L C 2.626 179.449 176.870 -0.078 0.000 1.075 196 L CA 0.848 55.620 54.840 -0.113 0.000 0.747 196 L CB -0.492 41.491 42.059 -0.127 0.000 0.903 196 L HN 0.122 nan 8.230 nan 0.000 0.435 197 A N 0.467 123.208 122.820 -0.132 0.000 1.972 197 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 197 A C 2.418 179.990 177.584 -0.020 0.000 1.169 197 A CA 2.226 54.218 52.037 -0.074 0.000 0.635 197 A CB -0.924 17.948 19.000 -0.214 0.000 0.810 197 A HN 0.547 nan 8.150 nan 0.000 0.446 198 T N -3.470 111.019 114.554 -0.108 0.000 2.857 198 T HA -0.098 4.252 4.350 -0.001 0.000 0.266 198 T C 1.780 176.486 174.700 0.011 0.000 1.048 198 T CA 1.878 63.977 62.100 -0.003 0.000 1.139 198 T CB -0.809 68.041 68.868 -0.030 0.000 0.874 198 T HN 0.311 nan 8.240 nan 0.000 0.455 199 T N 0.819 115.374 114.554 0.001 0.000 2.812 199 T HA -0.059 4.290 4.350 -0.001 0.000 0.264 199 T C 1.799 176.536 174.700 0.062 0.000 1.042 199 T CA 1.449 63.559 62.100 0.016 0.000 1.140 199 T CB -0.489 68.380 68.868 0.000 0.000 0.870 199 T HN 0.572 nan 8.240 nan 0.000 0.445 200 H N 0.933 119.981 119.070 -0.036 0.000 2.389 200 H HA 0.076 4.632 4.556 -0.001 0.000 0.299 200 H C 1.979 177.293 175.328 -0.022 0.000 1.081 200 H CA 0.946 56.978 56.048 -0.026 0.000 1.345 200 H CB -0.547 29.200 29.762 -0.024 0.000 1.393 200 H HN 0.186 nan 8.280 nan 0.000 0.520 201 L N -0.220 120.970 121.223 -0.056 0.000 2.093 201 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 201 L C 2.226 179.004 176.870 -0.153 0.000 1.085 201 L CA 1.738 56.498 54.840 -0.134 0.000 0.755 201 L CB -0.829 41.220 42.059 -0.016 0.000 0.904 201 L HN 0.166 nan 8.230 nan 0.000 0.435 202 S N -1.014 114.634 115.700 -0.087 0.000 2.368 202 S HA -0.179 4.291 4.470 -0.001 0.000 0.225 202 S C 1.795 176.347 174.600 -0.079 0.000 1.030 202 S CA 1.650 59.801 58.200 -0.082 0.000 0.999 202 S CB -0.582 62.594 63.200 -0.040 0.000 0.844 202 S HN 0.591 nan 8.310 nan 0.000 0.459 203 T N 2.139 116.654 114.554 -0.065 0.000 2.652 203 T HA -0.118 4.232 4.350 -0.001 0.000 0.267 203 T C 1.862 176.513 174.700 -0.083 0.000 1.039 203 T CA 1.638 63.709 62.100 -0.048 0.000 1.153 203 T CB -0.344 68.519 68.868 -0.008 0.000 0.863 203 T HN 0.220 nan 8.240 nan 0.000 0.428 204 M N 1.170 120.672 119.600 -0.162 0.000 2.086 204 M HA -0.046 4.434 4.480 -0.001 0.000 0.261 204 M C 2.172 178.386 176.300 -0.142 0.000 1.067 204 M CA 1.318 56.519 55.300 -0.165 0.000 1.116 204 M CB -0.818 31.630 32.600 -0.252 0.000 1.348 204 M HN 0.075 nan 8.290 nan 0.000 0.407 205 V N 0.404 120.187 119.914 -0.218 0.000 2.255 205 V HA -0.339 3.781 4.120 -0.001 0.000 0.247 205 V C 2.420 178.487 176.094 -0.045 0.000 1.051 205 V CA 2.275 64.421 62.300 -0.257 0.000 1.018 205 V CB -0.819 30.757 31.823 -0.412 0.000 0.641 205 V HN 0.476 nan 8.190 nan 0.000 0.445 206 R N 0.051 120.533 120.500 -0.029 0.000 2.091 206 R HA -0.171 4.168 4.340 -0.001 0.000 0.238 206 R C 2.456 178.792 176.300 0.060 0.000 1.136 206 R CA 1.555 57.673 56.100 0.030 0.000 0.959 206 R CB -0.709 29.601 30.300 0.016 0.000 0.856 206 R HN 0.554 nan 8.270 nan 0.000 0.437 207 A N 0.768 123.611 122.820 0.038 0.000 1.883 207 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 207 A C 2.390 180.035 177.584 0.102 0.000 1.186 207 A CA 1.625 53.697 52.037 0.057 0.000 0.624 207 A CB -0.594 18.424 19.000 0.031 0.000 0.822 207 A HN 0.134 nan 8.150 nan 0.000 0.444 208 V N 0.108 120.096 119.914 0.123 0.000 2.407 208 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 208 V C 2.402 178.657 176.094 0.269 0.000 1.055 208 V CA 1.931 64.361 62.300 0.216 0.000 1.049 208 V CB -0.716 31.289 31.823 0.302 0.000 0.662 208 V HN 0.567 nan 8.190 nan 0.000 0.455 209 I N 0.686 121.407 120.570 0.253 0.000 2.179 209 I HA -0.273 3.897 4.170 -0.001 0.000 0.242 209 I C 2.448 178.705 176.117 0.233 0.000 1.088 209 I CA 2.178 63.625 61.300 0.245 0.000 1.357 209 I CB -0.484 37.633 38.000 0.195 0.000 1.051 209 I HN 0.418 nan 8.210 nan 0.000 0.409 210 N N 1.071 119.877 118.700 0.177 0.000 2.080 210 N HA -0.159 4.580 4.740 -0.001 0.000 0.189 210 N C 1.852 177.459 175.510 0.162 0.000 1.036 210 N CA 1.781 54.922 53.050 0.151 0.000 0.846 210 N CB -0.163 38.388 38.487 0.107 0.000 1.015 210 N HN 0.298 nan 8.380 nan 0.000 0.423 211 A N -0.479 122.438 122.820 0.160 0.000 1.883 211 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 211 A C 2.235 179.926 177.584 0.179 0.000 1.186 211 A CA 1.605 53.729 52.037 0.146 0.000 0.624 211 A CB -1.441 17.640 19.000 0.136 0.000 0.822 211 A HN 0.601 nan 8.150 nan 0.000 0.444 212 Y N 0.375 120.758 120.300 0.137 0.000 2.097 212 Y HA -0.205 4.345 4.550 -0.001 0.000 0.282 212 Y C 2.034 178.073 175.900 0.232 0.000 1.152 212 Y CA 2.166 60.364 58.100 0.163 0.000 1.136 212 Y CB -0.329 38.214 38.460 0.139 0.000 0.975 212 Y HN 0.214 nan 8.280 nan 0.000 0.498 213 L N -0.481 120.945 121.223 0.339 0.000 2.201 213 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 213 L C 2.239 179.271 176.870 0.270 0.000 1.105 213 L CA 0.823 55.861 54.840 0.331 0.000 0.775 213 L CB -0.386 41.857 42.059 0.307 0.000 0.913 213 L HN 0.335 nan 8.230 nan 0.000 0.440 214 L N -0.717 120.595 121.223 0.148 0.000 2.270 214 L HA -0.051 4.288 4.340 -0.001 0.000 0.210 214 L C 1.536 178.391 176.870 -0.025 0.000 1.104 214 L CA 0.713 55.594 54.840 0.069 0.000 0.804 214 L CB -0.157 41.934 42.059 0.053 0.000 0.937 214 L HN 0.349 nan 8.230 nan 0.000 0.450 215 N N -0.870 117.798 118.700 -0.053 0.000 2.184 215 N HA -0.036 4.704 4.740 -0.001 0.000 0.206 215 N C 1.513 176.874 175.510 -0.247 0.000 1.151 215 N CA 0.028 52.994 53.050 -0.140 0.000 0.878 215 N CB 0.326 38.768 38.487 -0.075 0.000 1.014 215 N HN 0.494 nan 8.380 nan 0.000 0.512 216 W N 2.243 123.320 121.300 -0.371 0.000 2.350 216 W HA -0.059 4.601 4.660 -0.001 0.000 0.289 216 W C 0.985 177.341 176.519 -0.271 0.000 1.215 216 W CA 0.442 57.474 57.345 -0.522 0.000 1.236 216 W CB -0.611 28.410 29.460 -0.731 0.000 1.130 216 W HN -0.063 nan 8.180 nan 0.000 0.541 217 K N 0.832 120.607 120.400 -1.041 0.000 2.026 217 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 217 K C 2.193 178.555 176.600 -0.396 0.000 1.048 217 K CA 1.634 57.378 56.287 -0.905 0.000 0.929 217 K CB -0.249 31.639 32.500 -1.020 0.000 0.713 217 K HN -0.071 nan 8.250 nan 0.000 0.439 218 K N 1.056 121.268 120.400 -0.312 0.000 2.217 218 K HA -0.035 4.285 4.320 -0.001 0.000 0.202 218 K C 2.136 178.658 176.600 -0.131 0.000 1.051 218 K CA 0.775 56.950 56.287 -0.186 0.000 0.952 218 K CB -0.188 32.218 32.500 -0.158 0.000 0.736 218 K HN 0.192 nan 8.250 nan 0.000 0.453 219 L N 0.693 121.843 121.223 -0.122 0.000 2.042 219 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 219 L C 2.224 179.086 176.870 -0.013 0.000 1.076 219 L CA 0.960 55.767 54.840 -0.056 0.000 0.749 219 L CB -0.401 41.636 42.059 -0.037 0.000 0.893 219 L HN 0.093 nan 8.230 nan 0.000 0.432 220 I N -0.582 119.988 120.570 -0.000 0.000 2.429 220 I HA -0.105 4.065 4.170 -0.001 0.000 0.247 220 I C 0.546 176.660 176.117 -0.006 0.000 1.099 220 I CA 0.965 62.290 61.300 0.041 0.000 1.422 220 I CB -0.647 37.428 38.000 0.126 0.000 1.112 220 I HN 0.310 nan 8.210 nan 0.000 0.430 221 Q N 1.793 121.561 119.800 -0.054 0.000 2.700 221 Q HA 0.278 4.618 4.340 -0.001 0.000 0.249 221 Q C -2.035 173.916 176.000 -0.082 0.000 1.033 221 Q CA -1.511 54.256 55.803 -0.061 0.000 0.804 221 Q CB 0.905 29.602 28.738 -0.068 0.000 1.164 221 Q HN 0.123 nan 8.270 nan 0.000 0.500 222 P HA -0.103 nan 4.420 nan 0.000 0.229 222 P C -0.361 176.898 177.300 -0.068 0.000 1.160 222 P CA 0.637 63.690 63.100 -0.078 0.000 0.777 222 P CB 0.571 32.224 31.700 -0.078 0.000 0.814 223 R N -0.145 120.320 120.500 -0.057 0.000 2.599 223 R HA 0.568 4.908 4.340 -0.001 0.000 0.295 223 R C 0.072 176.346 176.300 -0.044 0.000 0.963 223 R CA -0.317 55.755 56.100 -0.048 0.000 0.883 223 R CB 1.910 32.185 30.300 -0.041 0.000 1.171 223 R HN 0.018 nan 8.270 nan 0.000 0.450 224 T N -1.591 112.939 114.554 -0.040 0.000 2.804 224 T HA 0.834 5.184 4.350 -0.001 0.000 0.290 224 T C 0.164 174.855 174.700 -0.015 0.000 1.099 224 T CA -0.568 61.514 62.100 -0.031 0.000 1.011 224 T CB 1.934 70.779 68.868 -0.039 0.000 1.291 224 T HN 0.849 nan 8.240 nan 0.000 0.523 225 G N 0.442 109.245 108.800 0.006 0.000 2.721 225 G HA2 0.146 4.106 3.960 -0.001 0.000 0.686 225 G HA3 0.146 4.106 3.960 -0.001 0.000 0.686 225 G C -0.391 174.487 174.900 -0.037 0.000 1.236 225 G CA -0.440 44.688 45.100 0.047 0.000 0.786 225 G HN 1.011 nan 8.290 nan 0.000 0.616 226 S N 0.342 115.977 115.700 -0.109 0.000 2.669 226 S HA 0.520 4.990 4.470 -0.001 0.000 0.270 226 S C 0.196 174.379 174.600 -0.696 0.000 1.225 226 S CA -0.482 57.510 58.200 -0.346 0.000 0.991 226 S CB 1.568 64.604 63.200 -0.273 0.000 0.987 226 S HN 0.749 nan 8.310 nan 0.000 0.552 227 D N 0.312 120.429 120.400 -0.472 0.000 2.494 227 D HA 0.173 4.813 4.640 -0.001 0.000 0.217 227 D C 0.320 176.411 176.300 -0.348 0.000 1.153 227 D CA -0.116 53.663 54.000 -0.369 0.000 0.954 227 D CB -0.004 40.697 40.800 -0.165 0.000 1.034 227 D HN 0.530 nan 8.370 nan 0.000 0.518 228 H N 1.790 120.853 119.070 -0.011 0.000 2.524 228 H HA 0.056 4.612 4.556 -0.001 0.000 0.282 228 H C 1.842 177.165 175.328 -0.009 0.000 1.016 228 H CA 0.718 56.760 56.048 -0.010 0.000 1.270 228 H CB 0.263 30.018 29.762 -0.012 0.000 1.394 228 H HN 0.336 nan 8.280 nan 0.000 0.568 229 M N 0.302 119.939 119.600 0.061 0.000 2.492 229 M HA 0.019 4.498 4.480 -0.001 0.000 0.262 229 M C -0.113 176.195 176.300 0.014 0.000 1.090 229 M CA 0.442 55.764 55.300 0.037 0.000 1.110 229 M CB 0.716 33.331 32.600 0.025 0.000 1.407 229 M HN -0.002 nan 8.290 nan 0.000 0.470 230 V N 0.091 120.004 119.914 -0.002 0.000 2.581 230 V HA 0.487 4.607 4.120 -0.001 0.000 0.303 230 V C -0.051 176.039 176.094 -0.007 0.000 1.041 230 V CA -0.462 61.833 62.300 -0.009 0.000 0.907 230 V CB 1.980 33.790 31.823 -0.023 0.000 0.994 230 V HN 0.373 nan 8.190 nan 0.000 0.442 231 S N 0.000 115.698 115.700 -0.004 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 231 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 231 S CB 0.000 63.202 63.200 0.003 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517