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 2akq_1_C DATA FIRST_RESID 5 DATA SEQUENCE QTMKGLDIQK VAGTWYSLAM AASDISLLDA QSAPLRVYVE ELKPTPEGDL DATA SEQUENCE EILLQKWEND EcAQKKIIAE KTKIPAVFKI DALNENKVLV LDTDYKKYLL DATA SEQUENCE FcMENSAEPE QSLVcQCLVR TPEVDDEALE KFDKALKALP MHIRLSFNPT DATA SEQUENCE QLEEQc 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.014 176.000 0.024 0.000 1.003 5 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 5 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 6 T N -1.216 113.352 114.554 0.025 0.000 2.850 6 T HA 0.774 5.123 4.350 -0.001 0.000 0.269 6 T C 0.102 174.824 174.700 0.038 0.000 1.075 6 T CA -0.723 61.398 62.100 0.036 0.000 0.987 6 T CB 0.673 69.558 68.868 0.029 0.000 1.889 6 T HN 0.616 nan 8.240 nan 0.000 0.584 7 M N 1.549 121.173 119.600 0.040 0.000 2.134 7 M HA 0.484 4.964 4.480 -0.001 0.000 0.310 7 M C -1.270 175.053 176.300 0.038 0.000 0.966 7 M CA -0.691 54.632 55.300 0.039 0.000 0.922 7 M CB 1.261 33.883 32.600 0.036 0.000 1.537 7 M HN 0.230 nan 8.290 nan 0.000 0.424 8 K N 3.445 123.866 120.400 0.035 0.000 2.154 8 K HA 0.626 4.946 4.320 -0.001 0.000 0.264 8 K C 0.495 177.126 176.600 0.051 0.000 1.008 8 K CA 0.131 56.438 56.287 0.033 0.000 0.937 8 K CB 0.372 32.886 32.500 0.025 0.000 1.002 8 K HN 1.101 nan 8.250 nan 0.000 0.469 9 G N 1.230 110.060 108.800 0.051 0.000 2.385 9 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.294 9 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.294 9 G C -0.706 174.267 174.900 0.121 0.000 1.070 9 G CA 0.076 45.219 45.100 0.072 0.000 1.172 9 G HN 0.520 nan 8.290 nan 0.000 0.516 10 L N 0.686 121.977 121.223 0.114 0.000 2.301 10 L HA 0.699 5.038 4.340 -0.001 0.000 0.278 10 L C -0.183 176.780 176.870 0.154 0.000 1.022 10 L CA -1.046 53.900 54.840 0.177 0.000 0.854 10 L CB 1.483 43.630 42.059 0.146 0.000 1.226 10 L HN 0.149 nan 8.230 nan 0.000 0.429 11 D N 4.070 124.556 120.400 0.144 0.000 2.402 11 D HA 0.057 4.697 4.640 -0.001 0.000 0.235 11 D C 1.147 177.492 176.300 0.075 0.000 1.226 11 D CA -0.073 53.953 54.000 0.044 0.000 0.918 11 D CB 0.766 41.513 40.800 -0.089 0.000 1.043 11 D HN 0.583 nan 8.370 nan 0.000 0.506 12 I N 2.977 123.613 120.570 0.109 0.000 2.700 12 I HA -0.175 3.994 4.170 -0.001 0.000 0.261 12 I C 1.751 177.889 176.117 0.036 0.000 1.219 12 I CA 1.154 62.516 61.300 0.103 0.000 1.463 12 I CB -0.038 38.055 38.000 0.156 0.000 1.092 12 I HN 0.470 nan 8.210 nan 0.000 0.452 13 Q N -0.006 119.803 119.800 0.015 0.000 2.435 13 Q HA -0.056 4.283 4.340 -0.001 0.000 0.207 13 Q C 1.595 177.589 176.000 -0.010 0.000 0.956 13 Q CA 0.645 56.446 55.803 -0.004 0.000 0.917 13 Q CB -0.035 28.695 28.738 -0.014 0.000 0.997 13 Q HN 0.526 nan 8.270 nan 0.000 0.497 14 K N 0.563 120.945 120.400 -0.030 0.000 2.374 14 K HA 0.054 4.373 4.320 -0.001 0.000 0.196 14 K C 1.764 178.455 176.600 0.152 0.000 1.023 14 K CA 0.328 56.581 56.287 -0.056 0.000 1.103 14 K CB 0.781 33.039 32.500 -0.402 0.000 0.848 14 K HN 0.082 nan 8.250 nan 0.000 0.528 15 V N -1.685 118.340 119.914 0.185 0.000 3.506 15 V HA 0.254 4.374 4.120 -0.001 0.000 0.263 15 V C 0.976 177.254 176.094 0.307 0.000 1.203 15 V CA -0.135 62.320 62.300 0.258 0.000 1.133 15 V CB -0.504 31.312 31.823 -0.013 0.000 0.802 15 V HN 0.043 nan 8.190 nan 0.000 0.459 16 A N 0.710 123.631 122.820 0.169 0.000 2.561 16 A HA 0.525 4.845 4.320 -0.001 0.000 0.234 16 A C 0.944 178.677 177.584 0.248 0.000 1.055 16 A CA 1.131 53.257 52.037 0.148 0.000 0.756 16 A CB -1.025 18.014 19.000 0.064 0.000 0.986 16 A HN 2.213 nan 8.150 nan 0.000 0.505 17 G N -0.295 108.640 108.800 0.225 0.000 2.354 17 G HA2 0.315 4.275 3.960 -0.001 0.000 0.582 17 G HA3 0.315 4.275 3.960 -0.001 0.000 0.582 17 G C -0.167 174.847 174.900 0.190 0.000 1.316 17 G CA -0.176 45.013 45.100 0.148 0.000 0.995 17 G HN 1.264 nan 8.290 nan 0.000 0.573 18 T N -0.061 114.492 114.554 -0.001 0.000 2.916 18 T HA 0.507 4.856 4.350 -0.001 0.000 0.303 18 T C -0.752 173.839 174.700 -0.182 0.000 1.025 18 T CA 0.856 62.927 62.100 -0.049 0.000 1.142 18 T CB -0.001 68.815 68.868 -0.087 0.000 0.947 18 T HN 0.502 nan 8.240 nan 0.000 0.544 19 W N 2.385 123.584 121.300 -0.170 0.000 3.062 19 W HA 0.585 5.245 4.660 -0.001 0.000 0.336 19 W C -1.510 174.848 176.519 -0.268 0.000 1.224 19 W CA -0.799 56.497 57.345 -0.081 0.000 1.159 19 W CB 1.422 30.855 29.460 -0.044 0.000 1.454 19 W HN 0.514 nan 8.180 nan 0.000 0.569 20 Y N 0.526 120.996 120.300 0.284 0.000 2.442 20 Y HA 0.436 4.985 4.550 -0.001 0.000 0.344 20 Y C 0.136 176.150 175.900 0.190 0.000 0.976 20 Y CA -1.142 57.059 58.100 0.169 0.000 1.040 20 Y CB 2.330 40.840 38.460 0.084 0.000 1.228 20 Y HN 0.070 nan 8.280 nan 0.000 0.451 21 S N 3.764 119.626 115.700 0.270 0.000 2.411 21 S HA 0.245 4.715 4.470 -0.001 0.000 0.304 21 S C 0.761 175.472 174.600 0.185 0.000 1.098 21 S CA -0.407 57.917 58.200 0.207 0.000 1.068 21 S CB 0.169 63.475 63.200 0.176 0.000 1.032 21 S HN 0.715 nan 8.310 nan 0.000 0.511 22 L N 2.499 123.822 121.223 0.166 0.000 2.189 22 L HA 0.381 4.721 4.340 -0.001 0.000 0.199 22 L C 0.900 177.890 176.870 0.199 0.000 1.074 22 L CA 0.508 55.455 54.840 0.177 0.000 0.783 22 L CB -0.031 42.083 42.059 0.091 0.000 0.955 22 L HN 0.638 nan 8.230 nan 0.000 0.460 23 A N 0.089 122.881 122.820 -0.048 0.000 2.380 23 A HA 0.731 5.050 4.320 -0.001 0.000 0.315 23 A C -0.823 176.739 177.584 -0.037 0.000 1.101 23 A CA -0.515 51.425 52.037 -0.162 0.000 0.771 23 A CB 1.552 20.157 19.000 -0.658 0.000 1.287 23 A HN 0.144 nan 8.150 nan 0.000 0.436 24 M N 1.452 121.265 119.600 0.354 0.000 2.213 24 M HA 0.599 5.079 4.480 -0.001 0.000 0.286 24 M C -0.458 176.059 176.300 0.361 0.000 1.008 24 M CA -0.286 55.231 55.300 0.362 0.000 0.937 24 M CB 1.736 34.469 32.600 0.223 0.000 1.600 24 M HN 0.876 nan 8.290 nan 0.000 0.450 25 A N 2.677 125.662 122.820 0.275 0.000 2.423 25 A HA 1.071 5.390 4.320 -0.001 0.000 0.304 25 A C -1.305 176.295 177.584 0.027 0.000 1.104 25 A CA -0.574 51.481 52.037 0.030 0.000 0.757 25 A CB 1.996 20.878 19.000 -0.195 0.000 1.313 25 A HN 1.006 nan 8.150 nan 0.000 0.423 26 A N -0.321 122.499 122.820 -0.000 0.000 2.589 26 A HA 0.617 4.937 4.320 -0.001 0.000 0.296 26 A C 0.606 178.207 177.584 0.029 0.000 1.062 26 A CA 0.311 52.356 52.037 0.013 0.000 0.686 26 A CB 0.566 19.585 19.000 0.031 0.000 1.282 26 A HN 2.023 nan 8.150 nan 0.000 0.404 27 S N 0.103 115.828 115.700 0.040 0.000 2.428 27 S HA 0.038 4.507 4.470 -0.001 0.000 0.230 27 S C 0.252 174.968 174.600 0.193 0.000 1.014 27 S CA 1.638 59.901 58.200 0.104 0.000 0.957 27 S CB -0.106 63.134 63.200 0.065 0.000 0.784 27 S HN 0.724 nan 8.310 nan 0.000 0.499 28 D N -0.422 120.034 120.400 0.094 0.000 2.593 28 D HA 0.467 5.107 4.640 -0.001 0.000 0.251 28 D C 0.774 177.098 176.300 0.039 0.000 1.140 28 D CA -0.653 53.376 54.000 0.049 0.000 0.855 28 D CB 1.073 41.882 40.800 0.016 0.000 1.267 28 D HN 0.058 nan 8.370 nan 0.000 0.532 29 I N 1.649 122.236 120.570 0.028 0.000 2.248 29 I HA -0.310 3.860 4.170 -0.001 0.000 0.248 29 I C 2.019 178.147 176.117 0.018 0.000 1.107 29 I CA 1.371 62.687 61.300 0.027 0.000 1.373 29 I CB -0.151 37.856 38.000 0.012 0.000 1.055 29 I HN 0.415 nan 8.210 nan 0.000 0.418 30 S N 0.637 116.342 115.700 0.009 0.000 2.474 30 S HA -0.072 4.397 4.470 -0.001 0.000 0.235 30 S C 1.847 176.458 174.600 0.019 0.000 0.997 30 S CA 0.703 58.909 58.200 0.011 0.000 0.949 30 S CB -0.574 62.629 63.200 0.005 0.000 0.766 30 S HN 0.440 nan 8.310 nan 0.000 0.517 31 L N -0.628 120.607 121.223 0.021 0.000 2.156 31 L HA 0.098 4.437 4.340 -0.001 0.000 0.208 31 L C 2.030 178.914 176.870 0.024 0.000 1.095 31 L CA 0.659 55.512 54.840 0.021 0.000 0.770 31 L CB -0.214 41.858 42.059 0.021 0.000 0.914 31 L HN 0.310 nan 8.230 nan 0.000 0.439 32 L N -1.803 119.438 121.223 0.031 0.000 2.577 32 L HA 0.189 4.528 4.340 -0.001 0.000 0.225 32 L C 0.654 177.551 176.870 0.045 0.000 1.053 32 L CA 0.549 55.413 54.840 0.040 0.000 0.866 32 L CB -0.146 41.944 42.059 0.051 0.000 1.132 32 L HN -0.007 nan 8.230 nan 0.000 0.486 33 D N 1.632 122.052 120.400 0.034 0.000 2.533 33 D HA 0.334 4.974 4.640 -0.001 0.000 0.236 33 D C 0.455 176.774 176.300 0.031 0.000 1.137 33 D CA 1.222 55.239 54.000 0.028 0.000 0.867 33 D CB 0.536 41.347 40.800 0.019 0.000 1.170 33 D HN 0.354 nan 8.370 nan 0.000 0.474 34 A N 3.315 126.153 122.820 0.029 0.000 2.435 34 A HA -0.203 4.117 4.320 -0.001 0.000 0.686 34 A C 0.899 178.506 177.584 0.039 0.000 0.138 34 A CA 0.790 52.840 52.037 0.023 0.000 0.024 34 A CB -0.967 18.046 19.000 0.021 0.000 3.974 34 A HN 0.692 nan 8.150 nan 0.000 0.548 35 Q N 0.773 120.580 119.800 0.012 0.000 2.472 35 Q HA -0.004 4.335 4.340 -0.001 0.000 0.208 35 Q C 1.756 177.817 176.000 0.102 0.000 0.958 35 Q CA 1.718 57.540 55.803 0.032 0.000 0.932 35 Q CB -0.085 28.560 28.738 -0.155 0.000 1.007 35 Q HN 1.633 nan 8.270 nan 0.000 0.508 36 S N -1.125 114.630 115.700 0.092 0.000 2.517 36 S HA 0.323 4.792 4.470 -0.001 0.000 0.214 36 S C 0.692 175.354 174.600 0.103 0.000 0.991 36 S CA 0.021 58.309 58.200 0.148 0.000 0.906 36 S CB 0.311 63.595 63.200 0.140 0.000 0.789 36 S HN 0.378 nan 8.310 nan 0.000 0.513 37 A N 3.509 126.373 122.820 0.072 0.000 2.445 37 A HA 0.558 4.878 4.320 -0.001 0.000 0.242 37 A C -2.081 175.533 177.584 0.050 0.000 1.075 37 A CA -1.232 50.837 52.037 0.053 0.000 0.777 37 A CB -0.254 18.769 19.000 0.040 0.000 1.013 37 A HN 0.492 nan 8.150 nan 0.000 0.493 38 P HA 0.320 nan 4.420 nan 0.000 0.274 38 P C 0.307 177.615 177.300 0.014 0.000 1.246 38 P CA -0.116 63.002 63.100 0.030 0.000 0.795 38 P CB 0.544 32.260 31.700 0.028 0.000 1.006 39 L N -2.998 118.228 121.223 0.004 0.000 4.759 39 L HA -0.215 4.124 4.340 -0.001 0.000 0.419 39 L C 0.990 177.832 176.870 -0.047 0.000 1.093 39 L CA 0.493 55.328 54.840 -0.008 0.000 1.037 39 L CB -1.546 40.515 42.059 0.003 0.000 2.095 39 L HN 0.506 nan 8.230 nan 0.000 0.739 40 R N 1.627 122.082 120.500 -0.076 0.000 2.978 40 R HA 0.339 4.678 4.340 -0.001 0.000 0.298 40 R C 0.565 176.582 176.300 -0.471 0.000 1.296 40 R CA -0.044 55.941 56.100 -0.192 0.000 1.181 40 R CB 0.151 30.396 30.300 -0.092 0.000 1.348 40 R HN 0.319 nan 8.270 nan 0.000 0.585 41 V N -1.142 118.589 119.914 -0.305 0.000 3.096 41 V HA 0.207 4.327 4.120 -0.001 0.000 0.306 41 V C -0.600 175.213 176.094 -0.468 0.000 1.088 41 V CA -0.368 61.767 62.300 -0.274 0.000 1.129 41 V CB 0.408 32.202 31.823 -0.048 0.000 1.014 41 V HN 0.182 nan 8.190 nan 0.000 0.486 42 Y N 1.864 122.185 120.300 0.035 0.000 2.555 42 Y HA 0.562 5.112 4.550 -0.001 0.000 0.326 42 Y C 0.236 176.134 175.900 -0.003 0.000 0.984 42 Y CA -0.862 57.236 58.100 -0.004 0.000 1.298 42 Y CB 1.238 39.673 38.460 -0.042 0.000 1.094 42 Y HN 0.554 nan 8.280 nan 0.000 0.500 43 V N 3.599 123.590 119.914 0.127 0.000 2.763 43 V HA -0.029 4.091 4.120 -0.001 0.000 0.306 43 V C 0.682 176.786 176.094 0.017 0.000 1.059 43 V CA 0.747 63.077 62.300 0.050 0.000 1.138 43 V CB 1.283 33.122 31.823 0.028 0.000 0.940 43 V HN 0.865 nan 8.190 nan 0.000 0.489 44 E N 2.215 122.400 120.200 -0.026 0.000 2.290 44 E HA 0.241 4.590 4.350 -0.001 0.000 0.195 44 E C 0.349 176.921 176.600 -0.046 0.000 0.938 44 E CA -0.036 56.317 56.400 -0.078 0.000 1.018 44 E CB 0.669 30.331 29.700 -0.063 0.000 1.042 44 E HN 0.755 nan 8.360 nan 0.000 0.483 45 E N 0.460 120.655 120.200 -0.007 0.000 2.340 45 E HA 0.330 4.680 4.350 -0.001 0.000 0.273 45 E C -1.749 174.876 176.600 0.042 0.000 0.891 45 E CA -0.644 55.785 56.400 0.047 0.000 0.757 45 E CB 1.748 31.448 29.700 0.000 0.000 1.231 45 E HN -0.102 nan 8.360 nan 0.000 0.439 46 L N 3.621 124.929 121.223 0.140 0.000 2.280 46 L HA 0.380 4.720 4.340 -0.001 0.000 0.287 46 L C -1.167 175.710 176.870 0.013 0.000 1.023 46 L CA -0.284 54.570 54.840 0.023 0.000 0.819 46 L CB 0.892 42.968 42.059 0.030 0.000 1.212 46 L HN 0.378 nan 8.230 nan 0.000 0.420 47 K N 5.407 125.775 120.400 -0.053 0.000 2.675 47 K HA 0.468 4.787 4.320 -0.001 0.000 0.224 47 K C -2.620 173.935 176.600 -0.075 0.000 1.003 47 K CA -1.376 54.886 56.287 -0.043 0.000 1.034 47 K CB 1.240 33.720 32.500 -0.033 0.000 1.218 47 K HN 0.208 nan 8.250 nan 0.000 0.507 48 P HA 0.008 nan 4.420 nan 0.000 0.275 48 P C -0.319 176.957 177.300 -0.040 0.000 1.270 48 P CA -0.248 62.808 63.100 -0.074 0.000 0.791 48 P CB 0.603 32.273 31.700 -0.050 0.000 1.089 49 T N -5.642 108.898 114.554 -0.023 0.000 2.907 49 T HA 0.424 4.773 4.350 -0.001 0.000 0.292 49 T C -2.086 172.616 174.700 0.004 0.000 1.043 49 T CA -2.155 59.939 62.100 -0.010 0.000 1.003 49 T CB 1.421 70.283 68.868 -0.009 0.000 1.084 49 T HN 0.112 nan 8.240 nan 0.000 0.483 50 P HA -0.144 nan 4.420 nan 0.000 0.217 50 P C 0.694 178.001 177.300 0.012 0.000 1.151 50 P CA 1.384 64.487 63.100 0.006 0.000 0.849 50 P CB -0.032 31.669 31.700 0.002 0.000 0.787 51 E N -1.412 118.797 120.200 0.014 0.000 2.502 51 E HA 0.263 4.612 4.350 -0.001 0.000 0.194 51 E C 1.380 177.999 176.600 0.033 0.000 1.062 51 E CA 0.607 57.018 56.400 0.019 0.000 0.867 51 E CB -0.670 29.039 29.700 0.015 0.000 0.888 51 E HN 0.258 nan 8.360 nan 0.000 0.510 52 G N 0.683 109.510 108.800 0.045 0.000 2.176 52 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.232 52 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.232 52 G C -0.120 174.864 174.900 0.140 0.000 0.986 52 G CA -0.008 45.141 45.100 0.082 0.000 0.643 52 G HN 0.245 nan 8.290 nan 0.000 0.522 53 D N -0.440 120.015 120.400 0.092 0.000 2.398 53 D HA 0.648 5.287 4.640 -0.001 0.000 0.247 53 D C 0.213 176.517 176.300 0.006 0.000 1.227 53 D CA 0.042 54.099 54.000 0.095 0.000 0.980 53 D CB 1.484 42.312 40.800 0.046 0.000 1.106 53 D HN 0.366 nan 8.370 nan 0.000 0.493 54 L N 0.438 121.602 121.223 -0.099 0.000 2.439 54 L HA 0.318 4.658 4.340 -0.001 0.000 0.270 54 L C -1.038 175.704 176.870 -0.214 0.000 0.972 54 L CA -0.479 54.203 54.840 -0.264 0.000 0.836 54 L CB 1.774 43.434 42.059 -0.663 0.000 1.255 54 L HN 0.331 nan 8.230 nan 0.000 0.404 55 E N 6.377 126.476 120.200 -0.170 0.000 2.145 55 E HA 0.490 4.840 4.350 -0.001 0.000 0.270 55 E C -1.318 175.187 176.600 -0.158 0.000 0.906 55 E CA -0.759 55.560 56.400 -0.136 0.000 0.761 55 E CB 1.449 31.098 29.700 -0.085 0.000 1.116 55 E HN 0.685 nan 8.360 nan 0.000 0.408 56 I N 3.589 124.058 120.570 -0.169 0.000 2.404 56 I HA 0.412 4.581 4.170 -0.001 0.000 0.293 56 I C -1.596 174.452 176.117 -0.116 0.000 0.992 56 I CA -1.124 60.068 61.300 -0.180 0.000 1.149 56 I CB 0.984 38.825 38.000 -0.266 0.000 1.315 56 I HN 0.515 nan 8.210 nan 0.000 0.446 57 L N 7.355 128.524 121.223 -0.091 0.000 2.322 57 L HA 0.714 5.054 4.340 -0.001 0.000 0.279 57 L C -0.397 176.448 176.870 -0.042 0.000 1.036 57 L CA -0.500 54.306 54.840 -0.056 0.000 0.807 57 L CB 1.500 43.533 42.059 -0.043 0.000 1.226 57 L HN 0.692 nan 8.230 nan 0.000 0.433 58 L N 0.173 121.387 121.223 -0.015 0.000 2.654 58 L HA 0.703 5.043 4.340 -0.001 0.000 0.257 58 L C -1.094 175.806 176.870 0.051 0.000 1.093 58 L CA -0.877 53.977 54.840 0.022 0.000 0.903 58 L CB 1.547 43.623 42.059 0.028 0.000 1.520 58 L HN 0.475 nan 8.230 nan 0.000 0.402 59 Q N -0.114 119.756 119.800 0.117 0.000 2.306 59 Q HA 0.757 5.097 4.340 -0.001 0.000 0.265 59 Q C -1.202 174.929 176.000 0.218 0.000 1.022 59 Q CA -0.781 55.111 55.803 0.148 0.000 0.853 59 Q CB 2.671 31.504 28.738 0.159 0.000 1.327 59 Q HN 0.495 nan 8.270 nan 0.000 0.449 60 K N 0.768 121.272 120.400 0.172 0.000 2.469 60 K HA 0.299 4.618 4.320 -0.001 0.000 0.254 60 K C -1.695 175.040 176.600 0.226 0.000 0.939 60 K CA -0.733 55.675 56.287 0.202 0.000 0.812 60 K CB 1.702 34.264 32.500 0.104 0.000 1.301 60 K HN 0.625 nan 8.250 nan 0.000 0.433 61 W N 5.502 126.875 121.300 0.120 0.000 2.387 61 W HA 0.124 4.784 4.660 -0.001 0.000 0.310 61 W C 0.080 176.635 176.519 0.060 0.000 1.181 61 W CA 0.089 57.490 57.345 0.093 0.000 1.333 61 W CB 0.820 30.350 29.460 0.116 0.000 1.286 61 W HN 0.809 nan 8.180 nan 0.000 0.455 62 E N 2.944 123.068 120.200 -0.126 0.000 2.343 62 E HA -0.050 4.300 4.350 -0.001 0.000 0.223 62 E C 0.567 177.126 176.600 -0.068 0.000 0.977 62 E CA -0.222 56.150 56.400 -0.045 0.000 1.027 62 E CB -0.167 29.490 29.700 -0.072 0.000 1.769 62 E HN 0.385 nan 8.360 nan 0.000 0.531 63 N N 1.193 119.792 118.700 -0.168 0.000 2.237 63 N HA -0.093 4.646 4.740 -0.001 0.000 0.261 63 N C 0.133 175.542 175.510 -0.168 0.000 1.267 63 N CA 0.420 53.393 53.050 -0.127 0.000 0.901 63 N CB 0.231 38.637 38.487 -0.135 0.000 0.986 63 N HN -0.062 nan 8.380 nan 0.000 0.450 64 D N 0.207 120.558 120.400 -0.081 0.000 2.400 64 D HA 0.086 4.725 4.640 -0.001 0.000 0.243 64 D C -0.548 175.566 176.300 -0.310 0.000 1.184 64 D CA 0.551 54.588 54.000 0.063 0.000 0.853 64 D CB -0.398 40.487 40.800 0.141 0.000 0.944 64 D HN 0.383 nan 8.370 nan 0.000 0.501 65 E N -0.753 118.900 120.200 -0.913 0.000 2.416 65 E HA 0.260 4.609 4.350 -0.001 0.000 0.273 65 E C -0.782 174.943 176.600 -1.458 0.000 0.935 65 E CA -0.961 54.831 56.400 -1.015 0.000 0.784 65 E CB 1.653 31.084 29.700 -0.449 0.000 1.301 65 E HN -0.101 nan 8.360 nan 0.000 0.454 66 c N 2.095 120.159 118.600 -0.893 0.000 2.218 66 c HA 0.530 5.099 4.570 -0.001 0.000 0.353 66 c C 0.605 174.571 174.090 -0.207 0.000 1.070 66 c CA -0.233 55.865 56.329 -0.384 0.000 1.497 66 c CB -2.247 40.252 42.510 -0.018 0.000 1.951 66 c HN 0.612 nan 8.230 nan 0.000 0.493 67 A N 4.906 127.608 122.820 -0.196 0.000 2.386 67 A HA 0.448 4.767 4.320 -0.001 0.000 0.248 67 A C -0.133 177.431 177.584 -0.033 0.000 1.082 67 A CA -0.009 51.963 52.037 -0.109 0.000 0.789 67 A CB 0.299 19.238 19.000 -0.102 0.000 1.025 67 A HN 0.910 nan 8.150 nan 0.000 0.490 68 Q N 0.760 120.542 119.800 -0.030 0.000 2.316 68 Q HA 0.493 4.833 4.340 -0.001 0.000 0.264 68 Q C -0.838 175.156 176.000 -0.009 0.000 0.987 68 Q CA -0.591 55.207 55.803 -0.009 0.000 0.852 68 Q CB 1.006 29.734 28.738 -0.017 0.000 1.287 68 Q HN 0.718 nan 8.270 nan 0.000 0.448 69 K N 2.557 122.957 120.400 -0.000 0.000 2.346 69 K HA 0.541 4.860 4.320 -0.001 0.000 0.238 69 K C -1.104 175.487 176.600 -0.015 0.000 1.039 69 K CA -1.031 55.253 56.287 -0.006 0.000 0.861 69 K CB 1.930 34.431 32.500 0.002 0.000 1.278 69 K HN 0.368 nan 8.250 nan 0.000 0.460 70 K N 2.087 122.475 120.400 -0.021 0.000 2.761 70 K HA 0.271 4.591 4.320 -0.001 0.000 0.257 70 K C -1.377 175.202 176.600 -0.035 0.000 1.053 70 K CA -0.332 55.935 56.287 -0.032 0.000 1.035 70 K CB 0.691 33.173 32.500 -0.030 0.000 1.267 70 K HN 0.534 nan 8.250 nan 0.000 0.505 71 I N 4.281 124.823 120.570 -0.047 0.000 2.428 71 I HA 0.233 4.402 4.170 -0.001 0.000 0.289 71 I C 0.120 176.199 176.117 -0.063 0.000 1.019 71 I CA -0.467 60.805 61.300 -0.047 0.000 1.351 71 I CB 0.913 38.883 38.000 -0.050 0.000 1.412 71 I HN 0.430 nan 8.210 nan 0.000 0.513 72 I N 5.981 126.524 120.570 -0.045 0.000 2.354 72 I HA 0.480 4.650 4.170 -0.001 0.000 0.292 72 I C -0.030 176.066 176.117 -0.036 0.000 0.989 72 I CA 0.072 61.344 61.300 -0.046 0.000 1.188 72 I CB 1.527 39.511 38.000 -0.027 0.000 1.342 72 I HN 0.616 nan 8.210 nan 0.000 0.457 73 A N 6.202 128.989 122.820 -0.055 0.000 2.293 73 A HA 0.523 4.843 4.320 -0.001 0.000 0.312 73 A C -0.325 177.302 177.584 0.071 0.000 1.309 73 A CA -0.595 51.431 52.037 -0.018 0.000 0.839 73 A CB 0.106 19.021 19.000 -0.142 0.000 1.155 73 A HN 0.699 nan 8.150 nan 0.000 0.501 74 E N 2.552 122.815 120.200 0.105 0.000 2.344 74 E HA 0.135 4.484 4.350 -0.001 0.000 0.270 74 E C 0.337 177.064 176.600 0.213 0.000 1.021 74 E CA -0.223 56.251 56.400 0.123 0.000 0.887 74 E CB 1.049 30.790 29.700 0.069 0.000 0.997 74 E HN 0.710 nan 8.360 nan 0.000 0.429 75 K N 1.859 122.386 120.400 0.212 0.000 2.180 75 K HA 0.197 4.517 4.320 -0.001 0.000 0.251 75 K C -0.023 176.554 176.600 -0.040 0.000 1.014 75 K CA -0.219 56.133 56.287 0.109 0.000 0.913 75 K CB 0.889 33.447 32.500 0.096 0.000 1.008 75 K HN 0.566 nan 8.250 nan 0.000 0.490 76 T N -2.075 112.376 114.554 -0.173 0.000 2.645 76 T HA 0.284 4.633 4.350 -0.001 0.000 0.273 76 T C 0.856 175.483 174.700 -0.122 0.000 0.960 76 T CA -0.974 61.052 62.100 -0.123 0.000 1.051 76 T CB 1.102 69.893 68.868 -0.127 0.000 1.366 76 T HN 0.532 nan 8.240 nan 0.000 0.536 77 K N -0.535 119.812 120.400 -0.089 0.000 2.147 77 K HA 0.075 4.394 4.320 -0.001 0.000 0.205 77 K C 0.229 176.773 176.600 -0.093 0.000 1.049 77 K CA 0.936 57.180 56.287 -0.073 0.000 0.936 77 K CB -0.418 32.052 32.500 -0.049 0.000 0.722 77 K HN 0.466 nan 8.250 nan 0.000 0.446 78 I N 1.421 121.916 120.570 -0.125 0.000 2.342 78 I HA 0.085 4.255 4.170 -0.001 0.000 0.291 78 I C -1.796 174.183 176.117 -0.230 0.000 1.010 78 I CA -2.336 58.883 61.300 -0.136 0.000 1.308 78 I CB 1.258 39.193 38.000 -0.109 0.000 1.400 78 I HN -0.136 nan 8.210 nan 0.000 0.488 79 P HA -0.114 nan 4.420 nan 0.000 0.220 79 P C 1.010 178.139 177.300 -0.285 0.000 1.148 79 P CA 0.921 63.901 63.100 -0.201 0.000 0.803 79 P CB 0.316 31.974 31.700 -0.069 0.000 0.782 80 A N -1.388 121.317 122.820 -0.191 0.000 2.238 80 A HA 0.180 4.499 4.320 -0.001 0.000 0.210 80 A C 0.732 178.239 177.584 -0.128 0.000 1.179 80 A CA 0.338 52.331 52.037 -0.073 0.000 0.827 80 A CB -0.158 18.847 19.000 0.009 0.000 0.856 80 A HN 0.025 nan 8.150 nan 0.000 0.488 81 V N 0.760 120.462 119.914 -0.355 0.000 2.417 81 V HA 0.562 4.682 4.120 -0.001 0.000 0.291 81 V C -0.990 174.784 176.094 -0.533 0.000 1.024 81 V CA -0.426 61.726 62.300 -0.246 0.000 0.861 81 V CB 0.832 32.576 31.823 -0.131 0.000 0.985 81 V HN 0.316 nan 8.190 nan 0.000 0.436 82 F N 2.658 122.611 119.950 0.006 0.000 2.577 82 F HA 0.701 5.227 4.527 -0.001 0.000 0.318 82 F C 0.044 175.846 175.800 0.003 0.000 1.065 82 F CA -1.162 56.836 58.000 -0.003 0.000 0.929 82 F CB 1.865 40.853 39.000 -0.020 0.000 1.237 82 F HN 0.211 nan 8.300 nan 0.000 0.468 83 K N 2.506 123.010 120.400 0.173 0.000 2.159 83 K HA 0.729 5.049 4.320 -0.001 0.000 0.266 83 K C -0.909 175.745 176.600 0.089 0.000 0.975 83 K CA -0.390 55.957 56.287 0.099 0.000 0.865 83 K CB 0.867 33.402 32.500 0.058 0.000 1.087 83 K HN 0.630 nan 8.250 nan 0.000 0.446 84 I N -1.849 118.762 120.570 0.067 0.000 3.239 84 I HA 0.624 4.793 4.170 -0.001 0.000 0.314 84 I C -0.659 175.478 176.117 0.034 0.000 1.126 84 I CA -0.603 60.724 61.300 0.045 0.000 0.973 84 I CB 2.388 40.413 38.000 0.042 0.000 1.252 84 I HN 0.385 nan 8.210 nan 0.000 0.463 85 D N 2.003 122.417 120.400 0.024 0.000 2.992 85 D HA 0.595 5.235 4.640 -0.001 0.000 0.372 85 D C -1.042 175.269 176.300 0.017 0.000 1.374 85 D CA 0.028 54.041 54.000 0.020 0.000 0.769 85 D CB 0.952 41.762 40.800 0.016 0.000 1.215 85 D HN 0.901 nan 8.370 nan 0.000 0.473 86 A N 0.307 123.140 122.820 0.021 0.000 2.498 86 A HA 0.655 4.974 4.320 -0.001 0.000 0.298 86 A C 0.611 178.210 177.584 0.025 0.000 1.075 86 A CA -0.484 51.564 52.037 0.018 0.000 0.714 86 A CB 0.874 19.882 19.000 0.012 0.000 1.299 86 A HN 0.293 nan 8.150 nan 0.000 0.407 87 L N 0.257 121.493 121.223 0.023 0.000 4.429 87 L HA -0.312 4.028 4.340 -0.001 0.000 0.422 87 L C 0.630 177.516 176.870 0.026 0.000 1.149 87 L CA 0.862 55.718 54.840 0.026 0.000 0.972 87 L CB -2.268 39.811 42.059 0.033 0.000 2.059 87 L HN 1.095 nan 8.230 nan 0.000 0.870 88 N N -1.214 117.500 118.700 0.023 0.000 2.753 88 N HA -0.169 4.570 4.740 -0.001 0.000 0.251 88 N C 0.184 175.709 175.510 0.025 0.000 1.097 88 N CA 1.266 54.329 53.050 0.022 0.000 0.786 88 N CB -0.061 38.438 38.487 0.020 0.000 1.137 88 N HN 0.576 nan 8.380 nan 0.000 0.566 89 E N -0.238 119.980 120.200 0.031 0.000 2.243 89 E HA 0.344 4.693 4.350 -0.001 0.000 0.260 89 E C 0.698 177.321 176.600 0.039 0.000 0.985 89 E CA -0.426 55.997 56.400 0.038 0.000 0.858 89 E CB 0.961 30.691 29.700 0.050 0.000 1.210 89 E HN 0.416 nan 8.360 nan 0.000 0.411 90 N N -0.858 117.868 118.700 0.044 0.000 2.011 90 N HA 0.030 4.770 4.740 -0.001 0.000 0.228 90 N C -0.432 175.111 175.510 0.056 0.000 1.378 90 N CA -0.020 53.056 53.050 0.043 0.000 0.852 90 N CB 0.898 39.404 38.487 0.032 0.000 1.111 90 N HN 0.071 nan 8.380 nan 0.000 0.497 91 K N 0.760 121.201 120.400 0.067 0.000 2.427 91 K HA 0.526 4.845 4.320 -0.001 0.000 0.252 91 K C -1.364 175.309 176.600 0.123 0.000 0.931 91 K CA -0.661 55.678 56.287 0.086 0.000 0.793 91 K CB 3.384 35.923 32.500 0.065 0.000 1.211 91 K HN -0.145 nan 8.250 nan 0.000 0.426 92 V N 4.509 124.525 119.914 0.171 0.000 2.407 92 V HA 0.304 4.423 4.120 -0.001 0.000 0.291 92 V C -0.748 175.511 176.094 0.275 0.000 1.018 92 V CA -0.953 61.484 62.300 0.229 0.000 0.842 92 V CB 1.496 33.427 31.823 0.179 0.000 0.996 92 V HN 0.472 nan 8.190 nan 0.000 0.426 93 L N 6.056 127.427 121.223 0.247 0.000 2.272 93 L HA 0.537 4.876 4.340 -0.001 0.000 0.289 93 L C 0.000 177.023 176.870 0.254 0.000 1.032 93 L CA -0.478 54.487 54.840 0.208 0.000 0.810 93 L CB 1.401 43.536 42.059 0.127 0.000 1.205 93 L HN 0.321 nan 8.230 nan 0.000 0.422 94 V N 5.169 125.225 119.914 0.236 0.000 2.368 94 V HA 0.134 4.254 4.120 -0.001 0.000 0.266 94 V C 1.167 177.341 176.094 0.134 0.000 1.045 94 V CA -0.348 62.066 62.300 0.191 0.000 0.899 94 V CB 1.522 33.445 31.823 0.167 0.000 1.006 94 V HN 0.567 nan 8.190 nan 0.000 0.470 95 L N 2.896 124.199 121.223 0.134 0.000 2.130 95 L HA 0.330 4.669 4.340 -0.001 0.000 0.200 95 L C 0.722 177.650 176.870 0.097 0.000 1.075 95 L CA 1.429 56.334 54.840 0.109 0.000 0.768 95 L CB -0.355 41.776 42.059 0.121 0.000 0.933 95 L HN 0.818 nan 8.230 nan 0.000 0.451 96 D N -2.840 117.627 120.400 0.112 0.000 2.654 96 D HA 0.500 5.139 4.640 -0.001 0.000 0.231 96 D C -1.159 175.115 176.300 -0.044 0.000 1.239 96 D CA -0.209 53.851 54.000 0.101 0.000 0.790 96 D CB 1.893 42.850 40.800 0.262 0.000 1.480 96 D HN -0.092 nan 8.370 nan 0.000 0.442 97 T N 0.483 114.823 114.554 -0.357 0.000 3.168 97 T HA 0.300 4.649 4.350 -0.001 0.000 0.373 97 T C -1.286 172.820 174.700 -0.991 0.000 1.681 97 T CA -0.440 61.137 62.100 -0.872 0.000 1.135 97 T CB 0.843 69.386 68.868 -0.541 0.000 1.477 97 T HN 0.413 nan 8.240 nan 0.000 0.480 98 D N 2.174 121.949 120.400 -1.042 0.000 2.363 98 D HA 0.162 4.802 4.640 -0.001 0.000 0.214 98 D C 0.855 177.028 176.300 -0.211 0.000 1.093 98 D CA 0.106 53.812 54.000 -0.490 0.000 0.837 98 D CB -0.271 40.453 40.800 -0.128 0.000 0.948 98 D HN 0.657 nan 8.370 nan 0.000 0.507 99 Y N 0.166 120.445 120.300 -0.035 0.000 2.865 99 Y HA -0.371 4.179 4.550 0.000 0.000 0.480 99 Y C 1.702 177.664 175.900 0.103 0.000 1.252 99 Y CA 1.547 59.710 58.100 0.105 0.000 2.596 99 Y CB -1.398 37.097 38.460 0.058 0.000 0.917 99 Y HN 0.124 nan 8.280 nan 0.000 0.522 100 K N 0.256 120.754 120.400 0.163 0.000 2.242 100 K HA 0.116 4.435 4.320 -0.001 0.000 0.200 100 K C 1.555 178.135 176.600 -0.033 0.000 1.050 100 K CA 1.005 57.321 56.287 0.048 0.000 0.981 100 K CB 0.202 32.737 32.500 0.060 0.000 0.795 100 K HN 0.370 nan 8.250 nan 0.000 0.477 101 K N 0.108 120.528 120.400 0.033 0.000 2.274 101 K HA 0.083 4.402 4.320 -0.001 0.000 0.219 101 K C 0.398 177.106 176.600 0.181 0.000 1.058 101 K CA 0.406 56.749 56.287 0.092 0.000 0.920 101 K CB 0.370 33.004 32.500 0.224 0.000 1.124 101 K HN 0.029 nan 8.250 nan 0.000 0.464 102 Y N -0.402 120.010 120.300 0.187 0.000 2.570 102 Y HA 0.713 5.263 4.550 -0.000 0.000 0.345 102 Y C -1.101 175.055 175.900 0.426 0.000 1.014 102 Y CA -1.574 56.713 58.100 0.311 0.000 1.063 102 Y CB 1.133 39.690 38.460 0.161 0.000 1.272 102 Y HN -0.070 nan 8.280 nan 0.000 0.477 103 L N 3.601 125.090 121.223 0.443 0.000 2.436 103 L HA 0.636 4.976 4.340 -0.001 0.000 0.268 103 L C -1.970 175.011 176.870 0.185 0.000 0.974 103 L CA -0.786 54.073 54.840 0.032 0.000 0.826 103 L CB 1.830 43.555 42.059 -0.556 0.000 1.291 103 L HN 0.815 nan 8.230 nan 0.000 0.406 104 L N 5.864 127.205 121.223 0.197 0.000 2.298 104 L HA 0.563 4.903 4.340 -0.001 0.000 0.284 104 L C -0.865 176.154 176.870 0.248 0.000 1.013 104 L CA -0.561 54.425 54.840 0.242 0.000 0.824 104 L CB 1.242 43.471 42.059 0.282 0.000 1.221 104 L HN 0.580 nan 8.230 nan 0.000 0.418 105 F N 2.069 122.050 119.950 0.051 0.000 2.613 105 F HA 0.851 5.377 4.527 -0.000 0.000 0.314 105 F C -0.859 174.985 175.800 0.074 0.000 1.075 105 F CA -1.064 56.958 58.000 0.036 0.000 0.945 105 F CB 1.269 40.248 39.000 -0.034 0.000 1.310 105 F HN 0.317 nan 8.300 nan 0.000 0.467 106 c N 2.239 120.808 118.600 -0.052 0.000 2.913 106 c HA 0.818 5.388 4.570 -0.001 0.000 0.322 106 c C -0.567 173.537 174.090 0.024 0.000 1.292 106 c CA -0.823 55.412 56.329 -0.157 0.000 1.649 106 c CB 2.037 44.527 42.510 -0.033 0.000 2.139 106 c HN 0.947 nan 8.230 nan 0.000 0.475 107 M N 2.003 121.597 119.600 -0.010 0.000 2.457 107 M HA 0.511 4.991 4.480 -0.001 0.000 0.300 107 M C -0.978 175.346 176.300 0.040 0.000 1.141 107 M CA -0.007 55.336 55.300 0.072 0.000 0.901 107 M CB 2.179 34.834 32.600 0.093 0.000 1.687 107 M HN 0.893 nan 8.290 nan 0.000 0.449 108 E N 2.334 122.565 120.200 0.052 0.000 2.375 108 E HA 0.285 4.635 4.350 -0.001 0.000 0.280 108 E C -2.033 174.589 176.600 0.037 0.000 0.972 108 E CA -0.915 55.506 56.400 0.035 0.000 0.782 108 E CB 1.681 31.398 29.700 0.029 0.000 1.229 108 E HN 0.596 nan 8.360 nan 0.000 0.439 109 N N 1.850 120.567 118.700 0.028 0.000 2.426 109 N HA 0.031 4.771 4.740 -0.001 0.000 0.257 109 N C 0.843 176.365 175.510 0.021 0.000 1.002 109 N CA 0.458 53.523 53.050 0.025 0.000 0.942 109 N CB 1.666 40.166 38.487 0.022 0.000 1.112 109 N HN 0.634 nan 8.380 nan 0.000 0.499 110 S N 3.529 119.241 115.700 0.020 0.000 2.400 110 S HA -0.195 4.275 4.470 -0.001 0.000 0.232 110 S C 1.884 176.492 174.600 0.013 0.000 1.025 110 S CA 1.289 59.498 58.200 0.016 0.000 0.993 110 S CB -0.251 62.959 63.200 0.015 0.000 0.808 110 S HN 0.587 nan 8.310 nan 0.000 0.478 111 A N 0.866 123.693 122.820 0.013 0.000 1.917 111 A HA -0.011 4.309 4.320 -0.001 0.000 0.219 111 A C 1.551 179.141 177.584 0.010 0.000 1.182 111 A CA 1.695 53.738 52.037 0.010 0.000 0.633 111 A CB -0.276 18.730 19.000 0.010 0.000 0.819 111 A HN 0.539 nan 8.150 nan 0.000 0.448 112 E N -1.851 118.355 120.200 0.011 0.000 3.074 112 E HA 0.239 4.588 4.350 -0.001 0.000 0.287 112 E C -2.399 174.208 176.600 0.013 0.000 1.194 112 E CA -1.620 54.786 56.400 0.011 0.000 0.836 112 E CB 0.958 30.663 29.700 0.009 0.000 1.468 112 E HN 0.129 nan 8.360 nan 0.000 0.383 113 P HA -0.156 nan 4.420 nan 0.000 0.216 113 P C 1.153 178.462 177.300 0.015 0.000 1.153 113 P CA 1.129 64.238 63.100 0.014 0.000 0.858 113 P CB 0.550 32.257 31.700 0.011 0.000 0.789 114 E N -0.922 119.287 120.200 0.016 0.000 2.097 114 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 114 E C 1.691 178.307 176.600 0.027 0.000 1.000 114 E CA 1.125 57.538 56.400 0.023 0.000 0.804 114 E CB -0.222 29.492 29.700 0.023 0.000 0.740 114 E HN 0.122 nan 8.360 nan 0.000 0.454 115 Q N -1.150 118.661 119.800 0.019 0.000 2.220 115 Q HA 0.122 4.462 4.340 -0.001 0.000 0.205 115 Q C 0.547 176.557 176.000 0.016 0.000 0.865 115 Q CA 0.319 56.132 55.803 0.016 0.000 0.960 115 Q CB 1.246 29.989 28.738 0.008 0.000 1.097 115 Q HN 0.238 nan 8.270 nan 0.000 0.493 116 S N -1.937 113.774 115.700 0.018 0.000 2.744 116 S HA 0.147 4.617 4.470 -0.001 0.000 0.265 116 S C 0.346 174.955 174.600 0.015 0.000 1.065 116 S CA -0.507 57.704 58.200 0.017 0.000 1.191 116 S CB 0.250 63.461 63.200 0.018 0.000 1.150 116 S HN 0.154 nan 8.310 nan 0.000 0.646 117 L N 3.448 124.679 121.223 0.014 0.000 2.615 117 L HA 0.489 4.829 4.340 -0.001 0.000 0.271 117 L C -0.398 176.469 176.870 -0.004 0.000 1.183 117 L CA 0.223 55.066 54.840 0.004 0.000 0.933 117 L CB 0.798 42.858 42.059 0.001 0.000 1.199 117 L HN 0.212 nan 8.230 nan 0.000 0.487 118 V N 6.296 126.199 119.914 -0.019 0.000 2.638 118 V HA 0.533 4.653 4.120 -0.001 0.000 0.306 118 V C -0.913 175.122 176.094 -0.099 0.000 1.052 118 V CA -0.483 61.795 62.300 -0.038 0.000 0.885 118 V CB 1.714 33.520 31.823 -0.028 0.000 0.999 118 V HN 0.938 nan 8.190 nan 0.000 0.424 119 c N 6.010 124.557 118.600 -0.088 0.000 2.417 119 c HA 0.667 5.236 4.570 -0.001 0.000 0.324 119 c C -0.205 173.831 174.090 -0.090 0.000 1.240 119 c CA -0.632 55.617 56.329 -0.134 0.000 1.632 119 c CB 1.405 43.907 42.510 -0.014 0.000 2.241 119 c HN 0.895 nan 8.230 nan 0.000 0.499 120 Q N 0.534 120.075 119.800 -0.431 0.000 2.345 120 Q HA 0.439 4.779 4.340 -0.001 0.000 0.268 120 Q C -0.886 174.962 176.000 -0.254 0.000 1.054 120 Q CA -0.375 55.242 55.803 -0.310 0.000 0.835 120 Q CB 2.384 30.916 28.738 -0.344 0.000 1.339 120 Q HN 0.851 nan 8.270 nan 0.000 0.447 121 C N 3.659 122.693 119.300 -0.443 0.000 2.307 121 C HA 0.549 5.009 4.460 -0.001 0.000 0.340 121 C C -0.275 174.722 174.990 0.011 0.000 1.275 121 C CA -0.395 58.407 59.018 -0.360 0.000 1.811 121 C CB -0.819 26.393 27.740 -0.879 0.000 2.372 121 C HN 0.698 nan 8.230 nan 0.000 0.531 122 L N 6.560 127.903 121.223 0.200 0.000 2.322 122 L HA 0.772 5.112 4.340 -0.001 0.000 0.279 122 L C -0.198 177.015 176.870 0.572 0.000 1.036 122 L CA -0.340 54.722 54.840 0.371 0.000 0.807 122 L CB 1.795 43.976 42.059 0.203 0.000 1.226 122 L HN 0.660 nan 8.230 nan 0.000 0.433 123 V N 0.005 120.283 119.914 0.607 0.000 2.925 123 V HA 0.519 4.639 4.120 -0.001 0.000 0.311 123 V C 0.485 176.666 176.094 0.144 0.000 1.104 123 V CA -0.994 61.535 62.300 0.381 0.000 0.954 123 V CB 1.983 33.929 31.823 0.204 0.000 1.022 123 V HN 0.654 nan 8.190 nan 0.000 0.427 124 R N 1.104 121.407 120.500 -0.328 0.000 2.090 124 R HA 0.067 4.406 4.340 -0.001 0.000 0.228 124 R C 0.951 177.213 176.300 -0.062 0.000 1.110 124 R CA 1.521 57.295 56.100 -0.544 0.000 0.973 124 R CB -0.371 29.549 30.300 -0.632 0.000 0.869 124 R HN 0.973 nan 8.270 nan 0.000 0.440 125 T N 0.080 114.576 114.554 -0.098 0.000 2.925 125 T HA 0.330 4.680 4.350 -0.001 0.000 0.285 125 T C -2.377 171.942 174.700 -0.634 0.000 1.021 125 T CA -2.070 59.888 62.100 -0.238 0.000 1.042 125 T CB 2.515 71.279 68.868 -0.172 0.000 1.037 125 T HN -0.053 nan 8.240 nan 0.000 0.481 126 P HA 0.240 nan 4.420 nan 0.000 0.246 126 P C -0.750 176.311 177.300 -0.398 0.000 1.686 126 P CA -0.155 62.332 63.100 -1.021 0.000 0.867 126 P CB -0.502 30.665 31.700 -0.889 0.000 1.733 127 E N -0.984 119.054 120.200 -0.270 0.000 2.293 127 E HA 0.364 4.714 4.350 -0.001 0.000 0.270 127 E C -0.520 176.035 176.600 -0.076 0.000 0.879 127 E CA -1.347 54.972 56.400 -0.134 0.000 0.756 127 E CB 1.938 31.575 29.700 -0.106 0.000 1.208 127 E HN -0.235 nan 8.360 nan 0.000 0.428 128 V N 1.730 121.621 119.914 -0.038 0.000 2.617 128 V HA -0.040 4.080 4.120 -0.001 0.000 0.304 128 V C -0.101 175.987 176.094 -0.009 0.000 1.040 128 V CA 0.662 62.956 62.300 -0.009 0.000 1.149 128 V CB 0.321 32.144 31.823 0.000 0.000 0.914 128 V HN 0.795 nan 8.190 nan 0.000 0.487 129 D N 2.459 122.861 120.400 0.003 0.000 2.378 129 D HA 0.274 4.913 4.640 -0.001 0.000 0.265 129 D C 0.630 176.928 176.300 -0.003 0.000 1.229 129 D CA -0.483 53.519 54.000 0.003 0.000 0.914 129 D CB 0.857 41.668 40.800 0.019 0.000 1.140 129 D HN 0.495 nan 8.370 nan 0.000 0.516 130 D N 2.275 122.673 120.400 -0.004 0.000 2.190 130 D HA -0.198 4.441 4.640 -0.001 0.000 0.200 130 D C 1.373 177.659 176.300 -0.023 0.000 0.992 130 D CA 0.906 54.903 54.000 -0.005 0.000 0.854 130 D CB 0.243 41.041 40.800 -0.003 0.000 0.936 130 D HN 0.656 nan 8.370 nan 0.000 0.462 131 E N 0.513 120.692 120.200 -0.035 0.000 2.118 131 E HA -0.171 4.179 4.350 -0.001 0.000 0.195 131 E C 2.035 178.547 176.600 -0.147 0.000 0.992 131 E CA 1.162 57.523 56.400 -0.066 0.000 0.804 131 E CB -0.008 29.663 29.700 -0.048 0.000 0.741 131 E HN 0.272 nan 8.360 nan 0.000 0.458 132 A N 0.814 123.534 122.820 -0.168 0.000 1.861 132 A HA -0.079 4.240 4.320 -0.001 0.000 0.212 132 A C 2.134 179.633 177.584 -0.141 0.000 1.199 132 A CA 0.666 52.508 52.037 -0.326 0.000 0.613 132 A CB -0.461 18.427 19.000 -0.187 0.000 0.846 132 A HN 0.083 nan 8.150 nan 0.000 0.446 133 L N 0.311 121.517 121.223 -0.029 0.000 2.191 133 L HA -0.156 4.183 4.340 -0.001 0.000 0.212 133 L C 2.283 179.220 176.870 0.111 0.000 1.103 133 L CA 1.731 56.626 54.840 0.090 0.000 0.769 133 L CB -0.674 41.428 42.059 0.071 0.000 0.908 133 L HN 0.540 nan 8.230 nan 0.000 0.438 134 E N 0.741 120.952 120.200 0.018 0.000 2.086 134 E HA -0.315 4.034 4.350 -0.001 0.000 0.200 134 E C 2.025 178.620 176.600 -0.009 0.000 1.012 134 E CA 1.757 58.154 56.400 -0.005 0.000 0.812 134 E CB 0.066 29.743 29.700 -0.038 0.000 0.743 134 E HN 0.481 nan 8.360 nan 0.000 0.453 135 K N -0.495 119.875 120.400 -0.051 0.000 2.217 135 K HA -0.101 4.218 4.320 -0.001 0.000 0.202 135 K C 1.861 178.511 176.600 0.083 0.000 1.051 135 K CA 0.782 57.045 56.287 -0.039 0.000 0.952 135 K CB -0.232 32.156 32.500 -0.186 0.000 0.736 135 K HN 0.104 nan 8.250 nan 0.000 0.453 136 F N 2.528 122.442 119.950 -0.060 0.000 2.171 136 F HA -0.232 4.295 4.527 -0.001 0.000 0.300 136 F C 1.567 177.350 175.800 -0.028 0.000 1.090 136 F CA 1.450 59.436 58.000 -0.025 0.000 1.293 136 F CB -0.217 38.778 39.000 -0.008 0.000 1.013 136 F HN 0.046 nan 8.300 nan 0.000 0.486 137 D N 0.434 120.830 120.400 -0.007 0.000 2.084 137 D HA -0.191 4.448 4.640 -0.001 0.000 0.194 137 D C 2.187 178.418 176.300 -0.114 0.000 0.990 137 D CA 1.797 55.735 54.000 -0.104 0.000 0.826 137 D CB -0.312 40.465 40.800 -0.040 0.000 0.971 137 D HN 0.408 nan 8.370 nan 0.000 0.453 138 K N 0.851 121.215 120.400 -0.060 0.000 2.147 138 K HA 0.029 4.349 4.320 -0.001 0.000 0.205 138 K C 2.135 178.698 176.600 -0.062 0.000 1.049 138 K CA 1.175 57.431 56.287 -0.051 0.000 0.936 138 K CB -0.114 32.371 32.500 -0.024 0.000 0.722 138 K HN -0.005 nan 8.250 nan 0.000 0.446 139 A N 1.525 124.307 122.820 -0.063 0.000 1.969 139 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 139 A C 2.005 179.502 177.584 -0.145 0.000 1.169 139 A CA 1.042 53.042 52.037 -0.062 0.000 0.635 139 A CB -0.269 18.739 19.000 0.013 0.000 0.810 139 A HN 0.144 nan 8.150 nan 0.000 0.445 140 L N -0.814 120.258 121.223 -0.252 0.000 2.418 140 L HA 0.103 4.442 4.340 -0.001 0.000 0.218 140 L C 2.052 178.812 176.870 -0.183 0.000 1.125 140 L CA 1.334 56.003 54.840 -0.285 0.000 0.835 140 L CB -0.813 40.990 42.059 -0.427 0.000 0.953 140 L HN 0.308 nan 8.230 nan 0.000 0.454 141 K N -0.048 120.269 120.400 -0.139 0.000 2.001 141 K HA -0.153 4.166 4.320 -0.001 0.000 0.214 141 K C 2.046 178.591 176.600 -0.091 0.000 1.050 141 K CA 1.807 58.031 56.287 -0.105 0.000 0.934 141 K CB -0.263 32.192 32.500 -0.076 0.000 0.718 141 K HN 0.288 nan 8.250 nan 0.000 0.443 142 A N 0.529 123.304 122.820 -0.075 0.000 2.119 142 A HA 0.030 4.350 4.320 -0.001 0.000 0.217 142 A C 0.584 178.125 177.584 -0.071 0.000 1.153 142 A CA 0.596 52.596 52.037 -0.061 0.000 0.692 142 A CB -0.366 18.608 19.000 -0.043 0.000 0.799 142 A HN 0.154 nan 8.150 nan 0.000 0.458 143 L N 0.963 122.129 121.223 -0.095 0.000 2.305 143 L HA 0.273 4.612 4.340 -0.001 0.000 0.281 143 L C -2.086 174.706 176.870 -0.129 0.000 1.085 143 L CA -1.818 52.962 54.840 -0.100 0.000 0.813 143 L CB 1.015 43.005 42.059 -0.115 0.000 1.157 143 L HN 0.065 nan 8.230 nan 0.000 0.436 144 P HA 0.129 nan 4.420 nan 0.000 0.225 144 P C -0.669 176.494 177.300 -0.227 0.000 1.813 144 P CA -0.274 62.724 63.100 -0.170 0.000 1.013 144 P CB 0.237 31.901 31.700 -0.060 0.000 1.961 145 M N 1.542 120.986 119.600 -0.260 0.000 2.216 145 M HA 0.198 4.677 4.480 -0.001 0.000 0.356 145 M C 0.790 176.886 176.300 -0.339 0.000 1.205 145 M CA -0.178 54.996 55.300 -0.210 0.000 1.122 145 M CB 0.169 32.669 32.600 -0.166 0.000 1.571 145 M HN 0.257 nan 8.290 nan 0.000 0.464 146 H N 1.183 120.231 119.070 -0.037 0.000 2.893 146 H HA 0.502 5.057 4.556 -0.001 0.000 0.270 146 H C -0.450 174.863 175.328 -0.025 0.000 1.095 146 H CA -0.064 55.966 56.048 -0.029 0.000 1.186 146 H CB 1.082 30.831 29.762 -0.022 0.000 1.562 146 H HN 0.595 nan 8.280 nan 0.000 0.536 147 I N 0.130 120.737 120.570 0.060 0.000 2.619 147 I HA 0.426 4.596 4.170 -0.001 0.000 0.292 147 I C -1.533 174.592 176.117 0.014 0.000 1.100 147 I CA -0.817 60.504 61.300 0.036 0.000 1.043 147 I CB 1.776 39.802 38.000 0.044 0.000 1.239 147 I HN -0.104 nan 8.210 nan 0.000 0.420 148 R N 7.320 127.825 120.500 0.008 0.000 2.514 148 R HA 0.690 5.029 4.340 -0.001 0.000 0.296 148 R C -1.992 174.312 176.300 0.005 0.000 1.012 148 R CA -0.621 55.490 56.100 0.018 0.000 0.897 148 R CB 1.775 32.071 30.300 -0.006 0.000 1.184 148 R HN 0.656 nan 8.270 nan 0.000 0.440 149 L N 1.338 122.573 121.223 0.020 0.000 2.309 149 L HA 0.672 5.011 4.340 -0.001 0.000 0.261 149 L C -0.482 176.307 176.870 -0.134 0.000 1.021 149 L CA -0.845 53.928 54.840 -0.110 0.000 0.823 149 L CB 2.404 44.368 42.059 -0.158 0.000 1.366 149 L HN 0.728 nan 8.230 nan 0.000 0.423 150 S N -0.150 115.321 115.700 -0.381 0.000 2.542 150 S HA 0.738 5.208 4.470 -0.001 0.000 0.276 150 S C -1.287 173.055 174.600 -0.429 0.000 1.148 150 S CA -0.819 57.235 58.200 -0.245 0.000 0.886 150 S CB 1.050 64.225 63.200 -0.043 0.000 1.109 150 S HN 0.318 nan 8.310 nan 0.000 0.458 151 F N 1.689 121.669 119.950 0.050 0.000 2.556 151 F HA 0.629 5.156 4.527 -0.001 0.000 0.327 151 F C 0.495 176.308 175.800 0.021 0.000 1.059 151 F CA -0.854 57.171 58.000 0.043 0.000 0.953 151 F CB 1.515 40.554 39.000 0.065 0.000 1.227 151 F HN 0.796 nan 8.300 nan 0.000 0.478 152 N N 0.591 119.403 118.700 0.187 0.000 2.489 152 N HA 0.445 5.184 4.740 -0.001 0.000 0.284 152 N C -2.556 172.998 175.510 0.075 0.000 1.158 152 N CA -1.992 51.113 53.050 0.093 0.000 0.965 152 N CB 0.509 39.028 38.487 0.052 0.000 1.195 152 N HN 0.091 nan 8.380 nan 0.000 0.506 153 P HA -0.196 nan 4.420 nan 0.000 0.216 153 P C 0.871 178.166 177.300 -0.008 0.000 1.154 153 P CA 1.887 64.972 63.100 -0.025 0.000 0.865 153 P CB -0.064 31.609 31.700 -0.045 0.000 0.789 154 T N -0.595 113.965 114.554 0.009 0.000 2.635 154 T HA -0.257 4.093 4.350 -0.001 0.000 0.267 154 T C 1.892 176.606 174.700 0.024 0.000 1.040 154 T CA 1.592 63.700 62.100 0.014 0.000 1.156 154 T CB -0.869 68.010 68.868 0.017 0.000 0.863 154 T HN 0.296 nan 8.240 nan 0.000 0.430 155 Q N 0.008 119.838 119.800 0.050 0.000 2.170 155 Q HA 0.033 4.373 4.340 -0.001 0.000 0.203 155 Q C 2.340 178.343 176.000 0.006 0.000 0.976 155 Q CA 0.884 56.717 55.803 0.051 0.000 0.858 155 Q CB -0.276 28.559 28.738 0.162 0.000 0.907 155 Q HN 0.494 nan 8.270 nan 0.000 0.433 156 L N 0.650 121.894 121.223 0.034 0.000 2.275 156 L HA -0.168 4.171 4.340 -0.001 0.000 0.215 156 L C 1.772 178.715 176.870 0.122 0.000 1.119 156 L CA 1.076 55.954 54.840 0.063 0.000 0.790 156 L CB -0.402 41.673 42.059 0.027 0.000 0.919 156 L HN 0.360 nan 8.230 nan 0.000 0.443 157 E N -1.096 119.141 120.200 0.063 0.000 2.385 157 E HA 0.012 4.362 4.350 -0.001 0.000 0.194 157 E C 0.321 176.944 176.600 0.038 0.000 1.013 157 E CA -0.144 56.303 56.400 0.080 0.000 0.866 157 E CB 0.145 29.869 29.700 0.041 0.000 0.832 157 E HN 0.275 nan 8.360 nan 0.000 0.500 158 E N 2.019 122.220 120.200 0.002 0.000 2.390 158 E HA 0.082 4.432 4.350 -0.001 0.000 0.261 158 E C 0.035 176.604 176.600 -0.052 0.000 1.076 158 E CA -0.039 56.348 56.400 -0.022 0.000 0.905 158 E CB 0.547 30.225 29.700 -0.036 0.000 0.984 158 E HN 0.111 nan 8.360 nan 0.000 0.427 159 Q N 0.974 120.761 119.800 -0.022 0.000 2.281 159 Q HA 0.115 4.455 4.340 -0.001 0.000 0.267 159 Q C 0.148 176.129 176.000 -0.031 0.000 1.053 159 Q CA 0.038 55.833 55.803 -0.014 0.000 0.905 159 Q CB 0.289 29.049 28.738 0.036 0.000 1.195 159 Q HN 0.581 nan 8.270 nan 0.000 0.398 160 c N 0.000 118.502 118.600 -0.163 0.000 2.653 160 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 160 c CA 0.000 56.079 56.329 -0.416 0.000 1.963 160 c CB 0.000 42.631 42.510 0.202 0.000 2.134 160 c HN 0.000 nan 8.230 nan 0.000 0.568