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 2qjk_1_F DATA FIRST_RESID 9 DATA SEQUENCE GTRRDFLYYA TAGAGAVATG AAVWPLINQM NPSADVQALA SIFVDVSSVE DATA SEQUENCE PGVQLTVKFL GKPIFIRRRT EADIELGRSV QLGQLVDTNA RNANIDAGAE DATA SEQUENCE ATDQNRTLDE AGEWLVMWGV CTHLGcSPIG GVSGDFGGWF CPcHGSHYDS DATA SEQUENCE AGRIRKGPAP ENLPIPLAKF IDETTIQLG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.843 174.900 -0.095 0.000 0.946 9 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 10 T N 1.738 116.246 114.554 -0.077 0.000 3.273 10 T HA 0.235 4.585 4.350 0.000 0.000 0.254 10 T C 1.872 176.563 174.700 -0.014 0.000 1.002 10 T CA 0.018 62.071 62.100 -0.077 0.000 0.913 10 T CB 0.096 68.927 68.868 -0.060 0.000 1.056 10 T HN 0.311 nan 8.240 nan 0.000 0.576 11 R N 0.898 121.384 120.500 -0.023 0.000 2.057 11 R HA 0.161 4.501 4.340 0.000 0.000 0.224 11 R C 2.243 178.587 176.300 0.074 0.000 1.136 11 R CA 0.534 56.649 56.100 0.024 0.000 0.968 11 R CB -0.039 30.259 30.300 -0.004 0.000 0.863 11 R HN 0.107 nan 8.270 nan 0.000 0.433 12 R N 1.072 121.547 120.500 -0.041 0.000 2.075 12 R HA -0.050 4.290 4.340 0.000 0.000 0.226 12 R C 1.714 177.836 176.300 -0.296 0.000 1.114 12 R CA 1.242 57.268 56.100 -0.123 0.000 0.972 12 R CB -0.686 29.469 30.300 -0.242 0.000 0.869 12 R HN 0.242 nan 8.270 nan 0.000 0.437 13 D N 0.296 120.489 120.400 -0.346 0.000 2.149 13 D HA -0.172 4.468 4.640 0.000 0.000 0.198 13 D C 1.636 177.815 176.300 -0.202 0.000 0.990 13 D CA 0.827 54.589 54.000 -0.397 0.000 0.839 13 D CB -0.088 40.480 40.800 -0.387 0.000 0.948 13 D HN 0.133 nan 8.370 nan 0.000 0.460 14 F N 0.632 120.501 119.950 -0.136 0.000 2.046 14 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 14 F C 1.963 177.822 175.800 0.099 0.000 1.123 14 F CA 1.094 59.080 58.000 -0.023 0.000 1.199 14 F CB -0.901 38.092 39.000 -0.011 0.000 0.972 14 F HN 0.034 nan 8.300 nan 0.000 0.474 15 L N 0.117 121.228 121.223 -0.188 0.000 1.978 15 L HA -0.301 4.039 4.340 0.000 0.000 0.218 15 L C 2.350 179.197 176.870 -0.040 0.000 1.075 15 L CA 2.066 56.786 54.840 -0.200 0.000 0.767 15 L CB -1.477 40.706 42.059 0.205 0.000 0.890 15 L HN 0.292 nan 8.230 nan 0.000 0.434 16 Y N -1.464 118.783 120.300 -0.087 0.000 2.193 16 Y HA -0.292 4.258 4.550 0.000 0.000 0.285 16 Y C 2.451 178.431 175.900 0.133 0.000 1.166 16 Y CA 1.567 59.690 58.100 0.038 0.000 1.181 16 Y CB -1.023 37.504 38.460 0.111 0.000 0.976 16 Y HN 0.268 nan 8.280 nan 0.000 0.520 17 Y N -1.680 118.589 120.300 -0.052 0.000 2.475 17 Y HA 0.173 4.723 4.550 -0.000 0.000 0.289 17 Y C 2.337 178.115 175.900 -0.203 0.000 1.121 17 Y CA 0.044 58.083 58.100 -0.102 0.000 1.257 17 Y CB -0.877 37.545 38.460 -0.063 0.000 1.026 17 Y HN 0.046 nan 8.280 nan 0.000 0.555 18 A N -1.159 121.497 122.820 -0.273 0.000 1.970 18 A HA -0.078 4.242 4.320 0.000 0.000 0.216 18 A C 2.311 179.798 177.584 -0.163 0.000 1.170 18 A CA 1.839 53.682 52.037 -0.324 0.000 0.645 18 A CB -0.871 17.698 19.000 -0.719 0.000 0.816 18 A HN 0.316 nan 8.150 nan 0.000 0.447 19 T N 0.053 114.524 114.554 -0.138 0.000 2.612 19 T HA 0.035 4.385 4.350 0.000 0.000 0.259 19 T C 2.286 176.938 174.700 -0.080 0.000 1.065 19 T CA 1.670 63.715 62.100 -0.090 0.000 1.167 19 T CB -0.507 68.306 68.868 -0.092 0.000 0.863 19 T HN 0.560 nan 8.240 nan 0.000 0.407 20 A N 1.127 123.897 122.820 -0.083 0.000 1.997 20 A HA -0.054 4.266 4.320 0.000 0.000 0.221 20 A C 2.442 179.968 177.584 -0.097 0.000 1.172 20 A CA 2.238 54.215 52.037 -0.100 0.000 0.645 20 A CB -1.402 17.512 19.000 -0.144 0.000 0.813 20 A HN 0.559 nan 8.150 nan 0.000 0.454 21 G N -0.669 108.075 108.800 -0.092 0.000 2.453 21 G HA2 0.002 3.962 3.960 0.000 0.000 0.215 21 G HA3 0.002 3.962 3.960 0.000 0.000 0.215 21 G C 1.813 176.683 174.900 -0.049 0.000 1.201 21 G CA 1.492 46.549 45.100 -0.071 0.000 0.784 21 G HN 0.879 nan 8.290 nan 0.000 0.545 22 A N 0.925 123.719 122.820 -0.043 0.000 1.908 22 A HA 0.090 4.410 4.320 0.000 0.000 0.218 22 A C 2.685 180.252 177.584 -0.030 0.000 1.181 22 A CA 2.287 54.306 52.037 -0.028 0.000 0.627 22 A CB -1.237 17.749 19.000 -0.024 0.000 0.818 22 A HN 0.619 nan 8.150 nan 0.000 0.445 23 G N -0.328 108.447 108.800 -0.041 0.000 2.587 23 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 23 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 23 G C 1.858 176.739 174.900 -0.032 0.000 1.240 23 G CA 2.142 47.219 45.100 -0.038 0.000 0.794 23 G HN 0.980 nan 8.290 nan 0.000 0.580 24 A N -0.076 122.720 122.820 -0.040 0.000 1.896 24 A HA -0.119 4.201 4.320 0.000 0.000 0.220 24 A C 2.663 180.235 177.584 -0.020 0.000 1.206 24 A CA 2.802 54.819 52.037 -0.033 0.000 0.647 24 A CB -1.032 17.941 19.000 -0.045 0.000 0.828 24 A HN 0.483 nan 8.150 nan 0.000 0.455 25 V N -0.206 119.697 119.914 -0.020 0.000 2.231 25 V HA -0.344 3.776 4.120 0.000 0.000 0.250 25 V C 3.034 179.129 176.094 0.001 0.000 1.058 25 V CA 2.512 64.806 62.300 -0.010 0.000 1.022 25 V CB -1.646 30.171 31.823 -0.009 0.000 0.640 25 V HN 0.715 nan 8.190 nan 0.000 0.445 26 A N -0.339 122.481 122.820 -0.001 0.000 1.849 26 A HA -0.299 4.021 4.320 0.000 0.000 0.217 26 A C 2.373 179.965 177.584 0.012 0.000 1.202 26 A CA 3.007 55.048 52.037 0.006 0.000 0.629 26 A CB -1.450 17.549 19.000 -0.001 0.000 0.834 26 A HN 0.513 nan 8.150 nan 0.000 0.447 27 T N -0.259 114.297 114.554 0.004 0.000 2.635 27 T HA -0.257 4.093 4.350 0.000 0.000 0.265 27 T C 1.861 176.576 174.700 0.025 0.000 1.058 27 T CA 2.277 64.382 62.100 0.007 0.000 1.162 27 T CB -0.951 67.915 68.868 -0.003 0.000 0.859 27 T HN 0.694 nan 8.240 nan 0.000 0.449 28 G N 0.694 109.511 108.800 0.028 0.000 2.402 28 G HA2 0.018 3.978 3.960 0.000 0.000 0.216 28 G HA3 0.018 3.978 3.960 0.000 0.000 0.216 28 G C 1.834 176.791 174.900 0.095 0.000 1.162 28 G CA 0.903 46.035 45.100 0.055 0.000 0.777 28 G HN 0.644 nan 8.290 nan 0.000 0.539 29 A N 0.894 123.758 122.820 0.074 0.000 2.032 29 A HA 0.210 4.530 4.320 0.000 0.000 0.221 29 A C 2.671 180.318 177.584 0.104 0.000 1.165 29 A CA 2.292 54.388 52.037 0.098 0.000 0.645 29 A CB -0.489 18.547 19.000 0.059 0.000 0.807 29 A HN 0.701 nan 8.150 nan 0.000 0.453 30 A N -0.741 122.120 122.820 0.068 0.000 1.850 30 A HA 0.139 4.459 4.320 0.000 0.000 0.212 30 A C 2.159 179.768 177.584 0.042 0.000 1.208 30 A CA 1.311 53.372 52.037 0.040 0.000 0.609 30 A CB -1.006 18.006 19.000 0.020 0.000 0.860 30 A HN 0.367 nan 8.150 nan 0.000 0.448 31 V N -0.501 119.449 119.914 0.060 0.000 2.250 31 V HA -0.346 3.774 4.120 0.000 0.000 0.250 31 V C 2.242 178.394 176.094 0.096 0.000 1.060 31 V CA 2.185 64.523 62.300 0.063 0.000 1.030 31 V CB -1.195 30.676 31.823 0.079 0.000 0.643 31 V HN 0.804 nan 8.190 nan 0.000 0.445 32 W N 2.586 123.877 121.300 -0.015 0.000 2.289 32 W HA -0.224 4.436 4.660 0.000 0.000 0.331 32 W C -0.142 176.369 176.519 -0.015 0.000 1.283 32 W CA 2.532 59.868 57.345 -0.015 0.000 1.252 32 W CB -1.654 27.798 29.460 -0.014 0.000 1.153 32 W HN 0.308 nan 8.180 nan 0.000 0.467 33 P HA -0.219 nan 4.420 nan 0.000 0.218 33 P C 1.932 179.011 177.300 -0.367 0.000 1.148 33 P CA 1.771 64.583 63.100 -0.480 0.000 0.822 33 P CB -0.517 31.072 31.700 -0.186 0.000 0.784 34 L N -1.297 119.786 121.223 -0.234 0.000 2.201 34 L HA -0.098 4.242 4.340 0.000 0.000 0.212 34 L C 2.682 179.424 176.870 -0.213 0.000 1.105 34 L CA 1.135 55.874 54.840 -0.168 0.000 0.775 34 L CB -0.468 41.535 42.059 -0.093 0.000 0.913 34 L HN -0.071 nan 8.230 nan 0.000 0.440 35 I N -0.953 119.431 120.570 -0.310 0.000 2.385 35 I HA -0.217 3.953 4.170 0.000 0.000 0.244 35 I C 2.268 178.091 176.117 -0.490 0.000 1.089 35 I CA 0.862 61.971 61.300 -0.317 0.000 1.410 35 I CB -0.447 37.422 38.000 -0.219 0.000 1.117 35 I HN 0.304 nan 8.210 nan 0.000 0.429 36 N N 1.395 119.508 118.700 -0.979 0.000 2.192 36 N HA -0.286 4.454 4.740 0.000 0.000 0.188 36 N C 1.888 177.145 175.510 -0.422 0.000 1.013 36 N CA 1.624 54.130 53.050 -0.907 0.000 0.863 36 N CB 0.092 37.763 38.487 -1.359 0.000 0.990 36 N HN 0.427 nan 8.380 nan 0.000 0.430 37 Q N 0.289 119.878 119.800 -0.351 0.000 2.248 37 Q HA -0.139 4.201 4.340 0.000 0.000 0.208 37 Q C 1.727 177.637 176.000 -0.151 0.000 0.984 37 Q CA 1.621 57.300 55.803 -0.206 0.000 0.875 37 Q CB -0.464 28.172 28.738 -0.169 0.000 0.910 37 Q HN 0.464 nan 8.270 nan 0.000 0.433 38 M N 0.221 119.725 119.600 -0.160 0.000 2.492 38 M HA 0.041 4.521 4.480 0.000 0.000 0.262 38 M C -0.021 176.225 176.300 -0.090 0.000 1.090 38 M CA 0.212 55.446 55.300 -0.110 0.000 1.110 38 M CB -0.070 32.470 32.600 -0.100 0.000 1.407 38 M HN 0.304 nan 8.290 nan 0.000 0.470 39 N N 0.502 119.142 118.700 -0.101 0.000 2.371 39 N HA 0.078 4.818 4.740 0.000 0.000 0.243 39 N C -2.416 173.063 175.510 -0.051 0.000 1.287 39 N CA -1.112 51.902 53.050 -0.061 0.000 0.911 39 N CB 0.064 38.528 38.487 -0.039 0.000 1.142 39 N HN -0.120 nan 8.380 nan 0.000 0.451 40 P HA -0.038 nan 4.420 nan 0.000 0.258 40 P C -0.742 176.540 177.300 -0.029 0.000 1.172 40 P CA 0.242 63.321 63.100 -0.034 0.000 0.762 40 P CB 0.306 31.988 31.700 -0.031 0.000 0.764 41 S N 2.609 118.291 115.700 -0.031 0.000 2.584 41 S HA 0.258 4.728 4.470 0.000 0.000 0.270 41 S C 1.558 176.148 174.600 -0.017 0.000 1.346 41 S CA -0.213 57.971 58.200 -0.027 0.000 1.018 41 S CB 0.768 63.951 63.200 -0.028 0.000 0.899 41 S HN 0.509 nan 8.310 nan 0.000 0.542 42 A N 1.105 123.917 122.820 -0.012 0.000 2.186 42 A HA -0.154 4.166 4.320 0.000 0.000 0.219 42 A C 1.822 179.404 177.584 -0.003 0.000 1.159 42 A CA 1.509 53.543 52.037 -0.005 0.000 0.680 42 A CB -0.787 18.211 19.000 -0.003 0.000 0.787 42 A HN 0.949 nan 8.150 nan 0.000 0.467 43 D N -0.416 119.981 120.400 -0.007 0.000 2.240 43 D HA -0.051 4.589 4.640 0.000 0.000 0.206 43 D C 1.657 177.955 176.300 -0.003 0.000 0.963 43 D CA 1.237 55.235 54.000 -0.003 0.000 0.863 43 D CB -0.729 40.068 40.800 -0.004 0.000 0.973 43 D HN 0.280 nan 8.370 nan 0.000 0.501 44 V N 1.201 121.108 119.914 -0.011 0.000 2.379 44 V HA -0.190 3.930 4.120 0.000 0.000 0.245 44 V C 2.300 178.385 176.094 -0.016 0.000 1.044 44 V CA 1.190 63.480 62.300 -0.017 0.000 1.036 44 V CB -0.900 30.906 31.823 -0.028 0.000 0.664 44 V HN 0.144 nan 8.190 nan 0.000 0.453 45 Q N 0.598 120.391 119.800 -0.012 0.000 2.631 45 Q HA 0.000 4.340 4.340 0.000 0.000 0.220 45 Q C 1.065 177.068 176.000 0.005 0.000 0.978 45 Q CA 0.796 56.595 55.803 -0.007 0.000 0.961 45 Q CB -0.387 28.349 28.738 -0.002 0.000 0.988 45 Q HN 0.656 nan 8.270 nan 0.000 0.567 46 A N 1.448 124.273 122.820 0.009 0.000 3.094 46 A HA 0.258 4.578 4.320 0.000 0.000 0.288 46 A C -0.016 177.591 177.584 0.038 0.000 1.519 46 A CA -0.435 51.617 52.037 0.025 0.000 1.227 46 A CB -0.420 18.596 19.000 0.027 0.000 1.175 46 A HN 0.347 nan 8.150 nan 0.000 0.568 47 L N 2.465 123.710 121.223 0.037 0.000 2.600 47 L HA 0.486 4.826 4.340 0.000 0.000 0.278 47 L C 0.656 177.595 176.870 0.115 0.000 1.139 47 L CA 0.252 55.126 54.840 0.056 0.000 0.933 47 L CB -0.184 41.899 42.059 0.040 0.000 1.266 47 L HN 0.579 nan 8.230 nan 0.000 0.471 48 A N 3.675 126.597 122.820 0.170 0.000 2.599 48 A HA 0.803 5.123 4.320 0.000 0.000 0.257 48 A C 0.053 177.792 177.584 0.259 0.000 1.641 48 A CA -0.163 51.991 52.037 0.195 0.000 0.842 48 A CB 0.273 19.389 19.000 0.193 0.000 1.599 48 A HN 0.715 nan 8.150 nan 0.000 0.585 49 S N -0.368 115.435 115.700 0.171 0.000 2.689 49 S HA 0.447 4.917 4.470 0.000 0.000 0.274 49 S C -0.330 174.218 174.600 -0.087 0.000 1.176 49 S CA -0.384 57.806 58.200 -0.017 0.000 1.014 49 S CB 0.715 63.899 63.200 -0.027 0.000 1.071 49 S HN 0.810 nan 8.310 nan 0.000 0.478 50 I N -0.998 119.354 120.570 -0.363 0.000 3.210 50 I HA 0.798 4.968 4.170 0.000 0.000 0.316 50 I C -1.272 174.616 176.117 -0.382 0.000 1.067 50 I CA -0.807 60.386 61.300 -0.178 0.000 1.047 50 I CB 0.776 38.638 38.000 -0.229 0.000 1.352 50 I HN 0.372 nan 8.210 nan 0.000 0.565 51 F N 1.187 121.013 119.950 -0.206 0.000 2.547 51 F HA 0.595 5.122 4.527 -0.000 0.000 0.316 51 F C -0.497 175.188 175.800 -0.191 0.000 1.121 51 F CA -0.813 57.067 58.000 -0.200 0.000 0.911 51 F CB 2.129 41.042 39.000 -0.145 0.000 1.179 51 F HN 0.090 nan 8.300 nan 0.000 0.443 52 V N 1.803 121.641 119.914 -0.127 0.000 2.407 52 V HA 0.253 4.373 4.120 0.000 0.000 0.291 52 V C -0.781 175.230 176.094 -0.139 0.000 1.018 52 V CA -0.869 61.349 62.300 -0.137 0.000 0.842 52 V CB 1.613 33.311 31.823 -0.207 0.000 0.996 52 V HN 0.677 nan 8.190 nan 0.000 0.426 53 D N 3.278 123.632 120.400 -0.076 0.000 2.343 53 D HA 0.223 4.863 4.640 0.000 0.000 0.255 53 D C 0.211 176.465 176.300 -0.077 0.000 1.187 53 D CA 0.167 54.126 54.000 -0.069 0.000 0.875 53 D CB 1.794 42.576 40.800 -0.029 0.000 1.136 53 D HN 0.323 nan 8.370 nan 0.000 0.469 54 V N 3.577 123.423 119.914 -0.114 0.000 3.085 54 V HA 0.047 4.167 4.120 0.000 0.000 0.345 54 V C 1.411 177.523 176.094 0.030 0.000 1.397 54 V CA 0.861 63.113 62.300 -0.080 0.000 1.165 54 V CB -0.398 31.256 31.823 -0.282 0.000 1.153 54 V HN 0.700 nan 8.190 nan 0.000 0.495 55 S N 0.654 116.373 115.700 0.031 0.000 2.368 55 S HA -0.149 4.321 4.470 0.000 0.000 0.225 55 S C 1.760 176.418 174.600 0.097 0.000 1.030 55 S CA 1.534 59.778 58.200 0.072 0.000 0.999 55 S CB -0.704 62.523 63.200 0.044 0.000 0.844 55 S HN 0.932 nan 8.310 nan 0.000 0.459 56 S N 0.876 116.622 115.700 0.076 0.000 2.851 56 S HA 0.300 4.770 4.470 0.000 0.000 0.227 56 S C 0.127 174.785 174.600 0.097 0.000 0.958 56 S CA -0.532 57.712 58.200 0.073 0.000 0.990 56 S CB -0.599 62.630 63.200 0.049 0.000 0.790 56 S HN 0.302 nan 8.310 nan 0.000 0.509 57 V N 2.480 122.488 119.914 0.155 0.000 2.294 57 V HA 0.384 4.504 4.120 0.000 0.000 0.272 57 V C -0.136 176.057 176.094 0.165 0.000 1.027 57 V CA -0.715 61.697 62.300 0.187 0.000 0.823 57 V CB 0.510 32.521 31.823 0.314 0.000 1.030 57 V HN 0.265 nan 8.190 nan 0.000 0.457 58 E N 6.821 127.071 120.200 0.084 0.000 2.376 58 E HA 0.344 4.694 4.350 0.000 0.000 0.254 58 E C -2.316 174.278 176.600 -0.009 0.000 1.213 58 E CA -1.644 54.779 56.400 0.039 0.000 0.945 58 E CB 0.146 29.858 29.700 0.021 0.000 1.057 58 E HN 0.418 nan 8.360 nan 0.000 0.479 59 P HA 0.150 nan 4.420 nan 0.000 0.279 59 P C 0.191 177.449 177.300 -0.070 0.000 1.239 59 P CA 0.069 63.105 63.100 -0.106 0.000 0.789 59 P CB 0.990 32.619 31.700 -0.118 0.000 0.933 60 G N 0.684 109.437 108.800 -0.077 0.000 2.144 60 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 60 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 60 G C -0.326 174.548 174.900 -0.043 0.000 0.988 60 G CA -0.209 44.854 45.100 -0.062 0.000 0.659 60 G HN 0.534 nan 8.290 nan 0.000 0.522 61 V N 0.738 120.639 119.914 -0.022 0.000 2.555 61 V HA 0.679 4.799 4.120 0.000 0.000 0.302 61 V C 0.244 176.363 176.094 0.043 0.000 1.038 61 V CA -0.599 61.706 62.300 0.007 0.000 0.887 61 V CB 1.885 33.725 31.823 0.027 0.000 0.991 61 V HN 0.480 nan 8.190 nan 0.000 0.434 62 Q N 3.003 122.824 119.800 0.035 0.000 2.274 62 Q HA 0.665 5.005 4.340 0.000 0.000 0.260 62 Q C -1.746 174.284 176.000 0.050 0.000 0.974 62 Q CA -0.750 55.090 55.803 0.061 0.000 0.876 62 Q CB 1.917 30.664 28.738 0.015 0.000 1.297 62 Q HN 0.620 nan 8.270 nan 0.000 0.446 63 L N 3.287 124.561 121.223 0.085 0.000 2.298 63 L HA 0.455 4.795 4.340 0.000 0.000 0.284 63 L C -1.077 175.844 176.870 0.085 0.000 1.013 63 L CA 0.079 54.964 54.840 0.076 0.000 0.824 63 L CB 1.951 44.065 42.059 0.091 0.000 1.221 63 L HN 0.676 nan 8.230 nan 0.000 0.418 64 T N 3.992 118.590 114.554 0.073 0.000 2.749 64 T HA 0.658 5.008 4.350 0.000 0.000 0.287 64 T C -0.393 174.380 174.700 0.121 0.000 0.970 64 T CA -0.410 61.775 62.100 0.141 0.000 0.980 64 T CB 1.334 70.281 68.868 0.132 0.000 0.924 64 T HN 0.262 nan 8.240 nan 0.000 0.456 65 V N 3.197 123.191 119.914 0.132 0.000 2.823 65 V HA 0.499 4.619 4.120 0.000 0.000 0.312 65 V C 0.064 176.235 176.094 0.129 0.000 1.072 65 V CA -1.113 61.242 62.300 0.091 0.000 0.937 65 V CB 2.346 34.186 31.823 0.027 0.000 1.013 65 V HN 0.764 nan 8.190 nan 0.000 0.430 66 K N 2.926 123.404 120.400 0.129 0.000 2.144 66 K HA 0.578 4.898 4.320 0.000 0.000 0.270 66 K C -1.700 175.064 176.600 0.273 0.000 1.005 66 K CA -0.242 56.150 56.287 0.175 0.000 0.932 66 K CB 1.021 33.600 32.500 0.132 0.000 1.021 66 K HN 0.472 nan 8.250 nan 0.000 0.462 67 F N 4.863 124.877 119.950 0.107 0.000 2.651 67 F HA 0.212 4.739 4.527 -0.000 0.000 0.327 67 F C -0.638 175.295 175.800 0.221 0.000 1.133 67 F CA -0.870 57.200 58.000 0.116 0.000 1.076 67 F CB 0.355 39.368 39.000 0.022 0.000 1.315 67 F HN 0.651 nan 8.300 nan 0.000 0.499 68 L N 5.925 127.027 121.223 -0.201 0.000 3.976 68 L HA -0.265 4.075 4.340 0.000 0.000 0.418 68 L C 1.248 178.041 176.870 -0.128 0.000 1.177 68 L CA 1.219 55.881 54.840 -0.297 0.000 0.968 68 L CB -1.612 40.106 42.059 -0.569 0.000 1.933 68 L HN 1.484 nan 8.230 nan 0.000 0.976 69 G N -1.304 107.488 108.800 -0.013 0.000 2.212 69 G HA2 -0.312 3.648 3.960 0.000 0.000 0.266 69 G HA3 -0.312 3.648 3.960 0.000 0.000 0.266 69 G C 0.325 175.230 174.900 0.009 0.000 0.978 69 G CA 0.881 45.980 45.100 -0.002 0.000 0.632 69 G HN 0.458 nan 8.290 nan 0.000 0.537 70 K N 1.327 121.751 120.400 0.040 0.000 2.208 70 K HA 0.564 4.884 4.320 0.000 0.000 0.247 70 K C -2.445 174.284 176.600 0.216 0.000 0.953 70 K CA -2.034 54.287 56.287 0.056 0.000 0.837 70 K CB 2.537 34.969 32.500 -0.115 0.000 1.131 70 K HN 0.051 nan 8.250 nan 0.000 0.431 71 P HA 0.239 nan 4.420 nan 0.000 0.274 71 P C -0.732 176.670 177.300 0.169 0.000 1.237 71 P CA -0.129 63.078 63.100 0.179 0.000 0.793 71 P CB 0.989 32.793 31.700 0.174 0.000 0.977 72 I N 1.652 122.308 120.570 0.144 0.000 2.512 72 I HA 0.270 4.440 4.170 0.000 0.000 0.287 72 I C -0.495 175.749 176.117 0.213 0.000 1.069 72 I CA -0.883 60.419 61.300 0.003 0.000 1.056 72 I CB 1.394 39.303 38.000 -0.152 0.000 1.229 72 I HN 0.105 nan 8.210 nan 0.000 0.429 73 F N 6.815 126.720 119.950 -0.076 0.000 2.394 73 F HA 0.491 5.018 4.527 -0.000 0.000 0.340 73 F C 0.380 176.168 175.800 -0.021 0.000 1.105 73 F CA -1.118 56.858 58.000 -0.040 0.000 1.124 73 F CB 0.929 39.855 39.000 -0.123 0.000 1.145 73 F HN 0.148 nan 8.300 nan 0.000 0.505 74 I N 4.101 124.811 120.570 0.234 0.000 2.542 74 I HA 0.288 4.458 4.170 0.000 0.000 0.278 74 I C -0.311 175.961 176.117 0.258 0.000 1.069 74 I CA -0.420 61.003 61.300 0.205 0.000 1.100 74 I CB 1.541 39.617 38.000 0.128 0.000 1.204 74 I HN 0.483 nan 8.210 nan 0.000 0.470 75 R N 5.507 126.181 120.500 0.290 0.000 2.514 75 R HA 0.500 4.840 4.340 0.000 0.000 0.301 75 R C -0.479 175.903 176.300 0.136 0.000 0.962 75 R CA -0.769 55.472 56.100 0.235 0.000 0.882 75 R CB 1.783 32.269 30.300 0.311 0.000 1.143 75 R HN 0.515 nan 8.270 nan 0.000 0.452 76 R N 4.498 124.976 120.500 -0.037 0.000 2.233 76 R HA 0.219 4.559 4.340 0.000 0.000 0.334 76 R C -0.421 175.731 176.300 -0.247 0.000 1.037 76 R CA -0.461 55.380 56.100 -0.431 0.000 0.920 76 R CB 0.525 30.478 30.300 -0.577 0.000 1.137 76 R HN 0.594 nan 8.270 nan 0.000 0.492 77 R N 1.256 121.635 120.500 -0.203 0.000 2.694 77 R HA 0.043 4.383 4.340 0.000 0.000 0.268 77 R C 0.657 176.880 176.300 -0.129 0.000 1.061 77 R CA 0.282 56.316 56.100 -0.110 0.000 1.133 77 R CB 0.692 30.965 30.300 -0.044 0.000 1.020 77 R HN 0.605 nan 8.270 nan 0.000 0.475 78 T N -1.812 112.690 114.554 -0.087 0.000 2.810 78 T HA 0.102 4.452 4.350 0.000 0.000 0.277 78 T C 1.078 175.742 174.700 -0.061 0.000 0.973 78 T CA -0.760 61.294 62.100 -0.077 0.000 0.949 78 T CB 0.932 69.762 68.868 -0.063 0.000 1.075 78 T HN 0.543 nan 8.240 nan 0.000 0.537 79 E N 0.365 120.535 120.200 -0.051 0.000 2.047 79 E HA -0.065 4.285 4.350 0.000 0.000 0.191 79 E C 2.573 179.157 176.600 -0.027 0.000 0.987 79 E CA 0.981 57.359 56.400 -0.037 0.000 0.799 79 E CB -0.548 29.133 29.700 -0.032 0.000 0.752 79 E HN 0.759 nan 8.360 nan 0.000 0.449 80 A N 2.239 125.041 122.820 -0.030 0.000 1.915 80 A HA -0.314 4.006 4.320 0.000 0.000 0.220 80 A C 1.756 179.330 177.584 -0.018 0.000 1.198 80 A CA 2.334 54.356 52.037 -0.025 0.000 0.647 80 A CB -0.670 18.310 19.000 -0.033 0.000 0.825 80 A HN 0.145 nan 8.150 nan 0.000 0.456 81 D N -0.073 120.312 120.400 -0.024 0.000 2.078 81 D HA -0.122 4.518 4.640 0.000 0.000 0.193 81 D C 1.879 178.188 176.300 0.015 0.000 0.990 81 D CA 1.533 55.528 54.000 -0.008 0.000 0.827 81 D CB -0.537 40.251 40.800 -0.019 0.000 0.975 81 D HN 0.556 nan 8.370 nan 0.000 0.451 82 I N 0.735 121.306 120.570 0.003 0.000 2.335 82 I HA -0.250 3.920 4.170 0.000 0.000 0.251 82 I C 2.316 178.444 176.117 0.019 0.000 1.129 82 I CA 0.905 62.213 61.300 0.013 0.000 1.402 82 I CB -0.246 37.749 38.000 -0.007 0.000 1.069 82 I HN -0.021 nan 8.210 nan 0.000 0.424 83 E N 1.526 121.732 120.200 0.010 0.000 1.998 83 E HA -0.217 4.133 4.350 0.000 0.000 0.196 83 E C 2.064 178.680 176.600 0.027 0.000 1.003 83 E CA 1.512 57.920 56.400 0.013 0.000 0.829 83 E CB -0.184 29.519 29.700 0.004 0.000 0.777 83 E HN 0.178 nan 8.360 nan 0.000 0.460 84 L N 0.597 121.838 121.223 0.030 0.000 2.103 84 L HA -0.210 4.130 4.340 0.000 0.000 0.215 84 L C 2.371 179.281 176.870 0.067 0.000 1.080 84 L CA 2.126 56.995 54.840 0.048 0.000 0.764 84 L CB -1.245 40.846 42.059 0.053 0.000 0.890 84 L HN 0.384 nan 8.230 nan 0.000 0.435 85 G N -0.779 108.064 108.800 0.072 0.000 2.440 85 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 85 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 85 G C 1.742 176.683 174.900 0.068 0.000 1.154 85 G CA 0.686 45.837 45.100 0.086 0.000 0.767 85 G HN 0.392 nan 8.290 nan 0.000 0.552 86 R N 0.684 121.215 120.500 0.052 0.000 2.276 86 R HA 0.041 4.381 4.340 0.000 0.000 0.203 86 R C 1.952 178.275 176.300 0.038 0.000 1.017 86 R CA 0.888 57.013 56.100 0.042 0.000 1.010 86 R CB 0.007 30.326 30.300 0.032 0.000 0.900 86 R HN 0.438 nan 8.270 nan 0.000 0.469 87 S N 0.067 115.792 115.700 0.042 0.000 2.767 87 S HA 0.201 4.671 4.470 0.000 0.000 0.253 87 S C 0.078 174.706 174.600 0.046 0.000 1.082 87 S CA -0.521 57.702 58.200 0.038 0.000 1.148 87 S CB 0.188 63.409 63.200 0.035 0.000 0.808 87 S HN -0.107 nan 8.310 nan 0.000 0.466 88 V N 2.491 122.433 119.914 0.047 0.000 2.569 88 V HA 0.331 4.451 4.120 0.000 0.000 0.301 88 V C -0.687 175.430 176.094 0.037 0.000 1.044 88 V CA -0.874 61.455 62.300 0.049 0.000 0.874 88 V CB 1.893 33.755 31.823 0.064 0.000 1.002 88 V HN 0.467 nan 8.190 nan 0.000 0.424 89 Q N 3.896 123.715 119.800 0.031 0.000 2.274 89 Q HA 0.083 4.423 4.340 0.000 0.000 0.280 89 Q C 1.281 177.294 176.000 0.021 0.000 1.047 89 Q CA -0.051 55.767 55.803 0.024 0.000 0.907 89 Q CB 1.087 29.837 28.738 0.019 0.000 1.171 89 Q HN 0.835 nan 8.270 nan 0.000 0.381 90 L N 2.876 124.111 121.223 0.020 0.000 2.081 90 L HA -0.155 4.185 4.340 0.000 0.000 0.212 90 L C 1.706 178.582 176.870 0.009 0.000 1.080 90 L CA 2.333 57.183 54.840 0.017 0.000 0.754 90 L CB -0.515 41.554 42.059 0.017 0.000 0.893 90 L HN 0.811 nan 8.230 nan 0.000 0.433 91 G N -1.359 107.447 108.800 0.009 0.000 2.625 91 G HA2 -0.176 3.784 3.960 0.000 0.000 0.214 91 G HA3 -0.176 3.784 3.960 0.000 0.000 0.214 91 G C 1.323 176.224 174.900 0.001 0.000 1.132 91 G CA 0.556 45.659 45.100 0.005 0.000 0.782 91 G HN 0.609 nan 8.290 nan 0.000 0.538 92 Q N -0.733 119.069 119.800 0.004 0.000 2.384 92 Q HA 0.284 4.624 4.340 0.000 0.000 0.207 92 Q C 0.616 176.604 176.000 -0.020 0.000 0.904 92 Q CA -0.225 55.578 55.803 0.001 0.000 0.933 92 Q CB 0.441 29.189 28.738 0.017 0.000 1.077 92 Q HN 0.374 nan 8.270 nan 0.000 0.522 93 L N 0.651 121.861 121.223 -0.021 0.000 2.436 93 L HA 0.070 4.410 4.340 0.000 0.000 0.265 93 L C 1.438 178.277 176.870 -0.052 0.000 1.168 93 L CA -0.415 54.400 54.840 -0.043 0.000 0.815 93 L CB 0.866 42.913 42.059 -0.019 0.000 1.109 93 L HN -0.054 nan 8.230 nan 0.000 0.462 94 V N -1.034 118.831 119.914 -0.081 0.000 2.407 94 V HA -0.065 4.055 4.120 0.000 0.000 0.245 94 V C 0.490 176.555 176.094 -0.050 0.000 1.041 94 V CA 1.058 63.313 62.300 -0.075 0.000 1.040 94 V CB -0.439 31.319 31.823 -0.108 0.000 0.671 94 V HN 0.789 nan 8.190 nan 0.000 0.455 95 D N -0.814 119.560 120.400 -0.044 0.000 2.192 95 D HA 0.322 4.962 4.640 0.000 0.000 0.246 95 D C 0.732 177.027 176.300 -0.007 0.000 1.042 95 D CA -0.014 53.974 54.000 -0.020 0.000 0.847 95 D CB 2.185 42.980 40.800 -0.009 0.000 1.186 95 D HN -0.054 nan 8.370 nan 0.000 0.461 96 T N 1.811 116.365 114.554 -0.000 0.000 3.039 96 T HA 0.048 4.398 4.350 0.000 0.000 0.250 96 T C 0.863 175.572 174.700 0.015 0.000 1.052 96 T CA -0.141 61.963 62.100 0.007 0.000 1.125 96 T CB -0.131 68.740 68.868 0.005 0.000 0.908 96 T HN 0.369 nan 8.240 nan 0.000 0.473 97 N N 1.389 120.098 118.700 0.016 0.000 2.492 97 N HA 0.145 4.885 4.740 0.000 0.000 0.262 97 N C 1.106 176.635 175.510 0.033 0.000 1.202 97 N CA 0.222 53.286 53.050 0.023 0.000 0.926 97 N CB 1.300 39.799 38.487 0.021 0.000 1.078 97 N HN 0.199 nan 8.380 nan 0.000 0.454 98 A N 4.049 126.890 122.820 0.036 0.000 2.067 98 A HA -0.064 4.255 4.320 0.000 0.000 0.219 98 A C 0.709 178.323 177.584 0.051 0.000 1.158 98 A CA 0.564 52.627 52.037 0.045 0.000 0.661 98 A CB -0.055 18.971 19.000 0.043 0.000 0.801 98 A HN 0.817 nan 8.150 nan 0.000 0.452 99 R N -0.699 119.829 120.500 0.047 0.000 3.416 99 R HA -0.156 4.184 4.340 0.000 0.000 0.263 99 R C -0.612 175.725 176.300 0.063 0.000 1.053 99 R CA 0.905 57.037 56.100 0.054 0.000 0.705 99 R CB -2.721 27.616 30.300 0.061 0.000 1.124 99 R HN 0.653 nan 8.270 nan 0.000 0.444 100 N N -0.056 118.676 118.700 0.054 0.000 2.443 100 N HA 0.425 5.165 4.740 0.000 0.000 0.269 100 N C 0.727 176.266 175.510 0.048 0.000 0.985 100 N CA 0.453 53.534 53.050 0.052 0.000 0.921 100 N CB 1.595 40.110 38.487 0.047 0.000 1.195 100 N HN 0.166 nan 8.380 nan 0.000 0.492 101 A N 3.859 126.711 122.820 0.055 0.000 2.066 101 A HA -0.076 4.244 4.320 0.000 0.000 0.218 101 A C 1.638 179.243 177.584 0.036 0.000 1.157 101 A CA 0.827 52.895 52.037 0.051 0.000 0.670 101 A CB -0.168 18.875 19.000 0.071 0.000 0.804 101 A HN 0.746 nan 8.150 nan 0.000 0.453 102 N N 0.161 118.879 118.700 0.029 0.000 2.244 102 N HA -0.006 4.734 4.740 0.000 0.000 0.183 102 N C 1.057 176.582 175.510 0.025 0.000 1.016 102 N CA 1.420 54.483 53.050 0.022 0.000 0.866 102 N CB -0.212 38.288 38.487 0.022 0.000 0.980 102 N HN 0.794 nan 8.380 nan 0.000 0.430 103 I N -1.915 118.672 120.570 0.029 0.000 3.449 103 I HA 0.379 4.549 4.170 0.000 0.000 0.294 103 I C -0.001 176.131 176.117 0.026 0.000 1.163 103 I CA -0.974 60.343 61.300 0.028 0.000 1.010 103 I CB 0.839 38.857 38.000 0.030 0.000 1.307 103 I HN -0.288 nan 8.210 nan 0.000 0.518 104 D N 0.928 121.342 120.400 0.024 0.000 2.443 104 D HA 0.146 4.786 4.640 0.000 0.000 0.234 104 D C 0.925 177.239 176.300 0.023 0.000 1.172 104 D CA 0.737 54.750 54.000 0.022 0.000 0.878 104 D CB 1.322 42.134 40.800 0.019 0.000 1.204 104 D HN 0.693 nan 8.370 nan 0.000 0.453 105 A N 2.394 125.227 122.820 0.021 0.000 2.206 105 A HA 0.175 4.495 4.320 0.000 0.000 0.211 105 A C 1.742 179.338 177.584 0.019 0.000 1.158 105 A CA 1.014 53.064 52.037 0.021 0.000 0.761 105 A CB -0.293 18.718 19.000 0.018 0.000 0.801 105 A HN 0.608 nan 8.150 nan 0.000 0.473 106 G N -1.047 107.764 108.800 0.018 0.000 2.921 106 G HA2 0.412 4.372 3.960 0.000 0.000 0.213 106 G HA3 0.412 4.372 3.960 0.000 0.000 0.213 106 G C 0.817 175.728 174.900 0.018 0.000 1.143 106 G CA 0.563 45.672 45.100 0.016 0.000 0.764 106 G HN 0.726 nan 8.290 nan 0.000 0.542 107 A N 0.342 123.174 122.820 0.021 0.000 2.645 107 A HA 0.277 4.597 4.320 0.000 0.000 0.233 107 A C 0.169 177.767 177.584 0.024 0.000 1.100 107 A CA 0.532 52.584 52.037 0.024 0.000 0.793 107 A CB 0.140 19.156 19.000 0.028 0.000 1.028 107 A HN 0.397 nan 8.150 nan 0.000 0.516 108 E N -0.353 119.862 120.200 0.025 0.000 2.212 108 E HA 0.472 4.822 4.350 0.000 0.000 0.268 108 E C 0.184 176.803 176.600 0.031 0.000 0.902 108 E CA -0.328 56.087 56.400 0.025 0.000 0.779 108 E CB 1.747 31.460 29.700 0.021 0.000 1.172 108 E HN 0.756 nan 8.360 nan 0.000 0.409 109 A N 2.373 125.212 122.820 0.032 0.000 2.004 109 A HA -0.053 4.267 4.320 0.000 0.000 0.212 109 A C 0.806 178.417 177.584 0.044 0.000 1.442 109 A CA 0.372 52.433 52.037 0.040 0.000 1.450 109 A CB -1.537 17.484 19.000 0.036 0.000 0.749 109 A HN 0.522 nan 8.150 nan 0.000 0.591 110 T N -2.657 111.922 114.554 0.041 0.000 2.870 110 T HA 0.128 4.478 4.350 0.000 0.000 0.300 110 T C 0.941 175.672 174.700 0.053 0.000 0.989 110 T CA 0.139 62.264 62.100 0.042 0.000 1.139 110 T CB 1.141 70.031 68.868 0.036 0.000 0.920 110 T HN 0.452 nan 8.240 nan 0.000 0.537 111 D N 2.280 122.715 120.400 0.059 0.000 2.220 111 D HA -0.255 4.385 4.640 0.000 0.000 0.198 111 D C 1.552 177.891 176.300 0.064 0.000 1.001 111 D CA 1.723 55.766 54.000 0.070 0.000 0.875 111 D CB 0.018 40.859 40.800 0.069 0.000 0.921 111 D HN 0.746 nan 8.370 nan 0.000 0.454 112 Q N 0.002 119.833 119.800 0.052 0.000 2.167 112 Q HA -0.004 4.336 4.340 0.000 0.000 0.202 112 Q C 1.628 177.659 176.000 0.052 0.000 0.970 112 Q CA 0.950 56.782 55.803 0.048 0.000 0.855 112 Q CB -0.153 28.608 28.738 0.038 0.000 0.911 112 Q HN 0.273 nan 8.270 nan 0.000 0.438 113 N N -0.266 118.465 118.700 0.051 0.000 2.461 113 N HA 0.017 4.757 4.740 0.000 0.000 0.188 113 N C 0.670 176.216 175.510 0.060 0.000 1.134 113 N CA 0.282 53.362 53.050 0.051 0.000 0.878 113 N CB 0.394 38.908 38.487 0.044 0.000 0.972 113 N HN 0.128 nan 8.380 nan 0.000 0.456 114 R N -0.253 120.290 120.500 0.071 0.000 2.307 114 R HA 0.118 4.458 4.340 0.000 0.000 0.200 114 R C 0.802 177.159 176.300 0.094 0.000 0.893 114 R CA 0.287 56.435 56.100 0.082 0.000 1.042 114 R CB 0.051 30.408 30.300 0.095 0.000 1.059 114 R HN 0.231 nan 8.270 nan 0.000 0.530 115 T N -2.671 111.942 114.554 0.099 0.000 2.923 115 T HA 0.430 4.780 4.350 0.000 0.000 0.281 115 T C 1.394 176.172 174.700 0.130 0.000 0.995 115 T CA -0.728 61.449 62.100 0.128 0.000 0.985 115 T CB 1.476 70.417 68.868 0.123 0.000 1.114 115 T HN -0.111 nan 8.240 nan 0.000 0.548 116 L N 0.037 121.372 121.223 0.187 0.000 2.316 116 L HA 0.222 4.562 4.340 0.000 0.000 0.207 116 L C 0.890 177.845 176.870 0.141 0.000 1.070 116 L CA 0.229 55.178 54.840 0.181 0.000 0.820 116 L CB -0.083 42.147 42.059 0.285 0.000 0.992 116 L HN 0.796 nan 8.230 nan 0.000 0.466 117 D N -1.428 119.069 120.400 0.161 0.000 2.388 117 D HA 0.036 4.676 4.640 0.000 0.000 0.254 117 D C 0.458 176.795 176.300 0.062 0.000 1.111 117 D CA -0.314 53.739 54.000 0.088 0.000 0.993 117 D CB 1.273 42.149 40.800 0.128 0.000 1.118 117 D HN -0.239 nan 8.370 nan 0.000 0.502 118 E N -0.159 120.060 120.200 0.031 0.000 2.371 118 E HA 0.121 4.471 4.350 0.000 0.000 0.194 118 E C 1.609 178.221 176.600 0.020 0.000 1.012 118 E CA 0.650 57.065 56.400 0.025 0.000 0.860 118 E CB -0.300 29.408 29.700 0.014 0.000 0.811 118 E HN 0.586 nan 8.360 nan 0.000 0.502 119 A N -0.444 122.385 122.820 0.015 0.000 2.067 119 A HA 0.278 4.598 4.320 0.000 0.000 0.217 119 A C 1.758 179.339 177.584 -0.005 0.000 1.156 119 A CA 1.089 53.125 52.037 -0.001 0.000 0.683 119 A CB -0.343 18.647 19.000 -0.016 0.000 0.808 119 A HN 0.263 nan 8.150 nan 0.000 0.455 120 G N -0.779 108.031 108.800 0.015 0.000 2.136 120 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 120 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 120 G C 0.591 175.471 174.900 -0.032 0.000 0.989 120 G CA 0.670 45.783 45.100 0.022 0.000 0.682 120 G HN 0.548 nan 8.290 nan 0.000 0.522 121 E N -1.315 118.811 120.200 -0.123 0.000 2.106 121 E HA -0.042 4.308 4.350 0.000 0.000 0.192 121 E C 0.460 176.755 176.600 -0.508 0.000 0.984 121 E CA 0.766 56.937 56.400 -0.382 0.000 0.806 121 E CB 0.077 29.414 29.700 -0.605 0.000 0.750 121 E HN 0.723 nan 8.360 nan 0.000 0.458 122 W N 1.645 123.008 121.300 0.105 0.000 2.295 122 W HA 0.285 4.945 4.660 -0.000 0.000 0.333 122 W C -0.658 175.946 176.519 0.140 0.000 0.990 122 W CA -0.919 56.524 57.345 0.163 0.000 1.453 122 W CB 0.452 30.088 29.460 0.294 0.000 1.263 122 W HN -0.056 nan 8.180 nan 0.000 0.380 123 L N 5.229 126.632 121.223 0.300 0.000 2.255 123 L HA 0.615 4.955 4.340 0.000 0.000 0.289 123 L C -0.796 176.204 176.870 0.217 0.000 1.046 123 L CA -0.529 54.451 54.840 0.234 0.000 0.816 123 L CB 0.633 42.833 42.059 0.236 0.000 1.197 123 L HN 0.105 nan 8.230 nan 0.000 0.427 124 V N 7.471 127.469 119.914 0.139 0.000 2.487 124 V HA 0.708 4.828 4.120 0.000 0.000 0.298 124 V C -0.056 176.008 176.094 -0.049 0.000 1.028 124 V CA -0.355 61.971 62.300 0.042 0.000 0.860 124 V CB 1.631 33.445 31.823 -0.015 0.000 0.991 124 V HN 0.943 nan 8.190 nan 0.000 0.427 125 M N 2.704 122.237 119.600 -0.112 0.000 2.732 125 M HA 0.516 4.996 4.480 0.000 0.000 0.272 125 M C -1.989 174.157 176.300 -0.258 0.000 1.203 125 M CA -0.731 54.460 55.300 -0.181 0.000 0.841 125 M CB 1.674 34.196 32.600 -0.130 0.000 1.685 125 M HN 0.350 nan 8.290 nan 0.000 0.492 126 W N 1.224 122.378 121.300 -0.243 0.000 2.469 126 W HA 0.469 5.129 4.660 -0.000 0.000 0.321 126 W C 1.164 177.283 176.519 -0.667 0.000 1.415 126 W CA -0.120 57.025 57.345 -0.334 0.000 1.308 126 W CB 0.752 30.073 29.460 -0.230 0.000 1.368 126 W HN 0.852 nan 8.180 nan 0.000 0.546 127 G N 3.200 111.482 108.800 -0.864 0.000 3.325 127 G HA2 0.203 4.163 3.960 0.000 0.000 0.242 127 G HA3 0.203 4.163 3.960 0.000 0.000 0.242 127 G C -0.435 173.974 174.900 -0.817 0.000 1.120 127 G CA -0.299 43.611 45.100 -1.983 0.000 1.778 127 G HN 0.309 nan 8.290 nan 0.000 0.610 128 V N 1.022 120.664 119.914 -0.453 0.000 2.266 128 V HA 0.129 4.249 4.120 0.000 0.000 0.271 128 V C 0.850 176.815 176.094 -0.215 0.000 1.032 128 V CA -1.597 60.542 62.300 -0.268 0.000 0.806 128 V CB 0.500 32.183 31.823 -0.234 0.000 1.052 128 V HN 0.442 nan 8.190 nan 0.000 0.449 129 C N 4.905 124.096 119.300 -0.181 0.000 2.275 129 C HA -0.030 4.430 4.460 0.000 0.000 0.391 129 C C 2.188 177.205 174.990 0.045 0.000 1.503 129 C CA 1.138 60.131 59.018 -0.042 0.000 1.502 129 C CB -0.075 27.704 27.740 0.064 0.000 2.529 129 C HN 1.044 nan 8.230 nan 0.000 0.588 130 T N 2.076 116.722 114.554 0.154 0.000 3.160 130 T HA -0.034 4.316 4.350 0.000 0.000 0.257 130 T C 1.351 176.136 174.700 0.141 0.000 1.147 130 T CA 1.480 63.643 62.100 0.105 0.000 1.064 130 T CB -0.528 68.409 68.868 0.115 0.000 0.949 130 T HN 0.964 nan 8.240 nan 0.000 0.526 131 H N 0.773 119.877 119.070 0.057 0.000 2.281 131 H HA 0.228 4.784 4.556 0.000 0.000 0.310 131 H C 1.441 176.755 175.328 -0.023 0.000 1.052 131 H CA 0.972 57.030 56.048 0.017 0.000 1.331 131 H CB 0.062 29.852 29.762 0.045 0.000 1.419 131 H HN 0.311 nan 8.280 nan 0.000 0.518 132 L N -1.532 119.554 121.223 -0.227 0.000 2.840 132 L HA 0.283 4.623 4.340 0.000 0.000 0.249 132 L C 1.417 178.215 176.870 -0.120 0.000 1.119 132 L CA 0.615 55.271 54.840 -0.307 0.000 0.930 132 L CB 1.752 43.520 42.059 -0.486 0.000 1.295 132 L HN 0.727 nan 8.230 nan 0.000 0.534 133 G N -0.995 107.772 108.800 -0.054 0.000 3.211 133 G HA2 -0.175 3.785 3.960 0.000 0.000 0.202 133 G HA3 -0.175 3.785 3.960 0.000 0.000 0.202 133 G C 0.371 175.238 174.900 -0.056 0.000 1.035 133 G CA -0.097 44.962 45.100 -0.068 0.000 0.846 133 G HN 0.134 nan 8.290 nan 0.000 0.464 134 c N 1.450 120.037 118.600 -0.022 0.000 2.867 134 c HA 0.506 5.076 4.570 0.000 0.000 0.385 134 c C 1.580 175.647 174.090 -0.038 0.000 1.270 134 c CA 1.001 57.316 56.329 -0.025 0.000 2.000 134 c CB 0.902 43.399 42.510 -0.022 0.000 2.664 134 c HN 0.687 nan 8.230 nan 0.000 0.730 135 S N 2.246 117.948 115.700 0.004 0.000 2.423 135 S HA 0.403 4.873 4.470 0.000 0.000 0.317 135 S C -2.407 172.284 174.600 0.153 0.000 1.065 135 S CA -1.067 57.171 58.200 0.064 0.000 1.111 135 S CB 0.031 63.332 63.200 0.167 0.000 0.968 135 S HN 0.572 nan 8.310 nan 0.000 0.474 136 P HA 0.116 nan 4.420 nan 0.000 0.266 136 P C -0.450 177.069 177.300 0.365 0.000 1.195 136 P CA -0.372 62.834 63.100 0.177 0.000 0.768 136 P CB 0.204 31.956 31.700 0.086 0.000 0.838 137 I N 1.825 122.552 120.570 0.261 0.000 2.692 137 I HA 0.264 4.434 4.170 0.000 0.000 0.284 137 I C 1.467 177.761 176.117 0.294 0.000 1.159 137 I CA 1.096 62.537 61.300 0.235 0.000 1.423 137 I CB -0.138 37.967 38.000 0.176 0.000 1.380 137 I HN 0.444 nan 8.210 nan 0.000 0.580 138 G N 2.481 111.345 108.800 0.106 0.000 2.828 138 G HA2 0.549 4.509 3.960 0.000 0.000 0.244 138 G HA3 0.549 4.509 3.960 0.000 0.000 0.244 138 G C 0.421 175.186 174.900 -0.226 0.000 1.365 138 G CA -0.411 44.575 45.100 -0.190 0.000 1.041 138 G HN 1.200 nan 8.290 nan 0.000 0.560 139 G N -2.267 106.358 108.800 -0.292 0.000 2.171 139 G HA2 0.098 4.058 3.960 0.000 0.000 0.238 139 G HA3 0.098 4.058 3.960 0.000 0.000 0.238 139 G C 0.352 175.121 174.900 -0.218 0.000 1.039 139 G CA 0.384 45.366 45.100 -0.197 0.000 0.759 139 G HN 1.923 nan 8.290 nan 0.000 0.501 140 V N -1.239 118.459 119.914 -0.360 0.000 5.169 140 V HA -0.086 4.034 4.120 0.000 0.000 0.354 140 V C 0.825 176.821 176.094 -0.162 0.000 0.683 140 V CA 1.998 64.124 62.300 -0.291 0.000 1.377 140 V CB -1.710 29.995 31.823 -0.197 0.000 1.647 140 V HN 2.278 nan 8.190 nan 0.000 0.461 141 S N 1.793 117.417 115.700 -0.126 0.000 2.595 141 S HA 1.026 5.496 4.470 0.000 0.000 0.281 141 S C 0.111 174.771 174.600 0.099 0.000 1.117 141 S CA 0.308 58.505 58.200 -0.004 0.000 0.873 141 S CB 2.817 66.049 63.200 0.054 0.000 1.108 141 S HN 2.546 nan 8.310 nan 0.000 0.477 142 G N 0.957 109.809 108.800 0.087 0.000 2.342 142 G HA2 0.058 4.018 3.960 0.000 0.000 0.220 142 G HA3 0.058 4.018 3.960 0.000 0.000 0.220 142 G C -1.056 173.949 174.900 0.175 0.000 1.243 142 G CA 0.055 45.303 45.100 0.247 0.000 1.083 142 G HN 0.643 nan 8.290 nan 0.000 0.500 143 D N -0.308 120.252 120.400 0.267 0.000 2.433 143 D HA 0.323 4.963 4.640 0.000 0.000 0.211 143 D C 0.626 176.416 176.300 -0.848 0.000 1.114 143 D CA 0.408 54.185 54.000 -0.371 0.000 0.837 143 D CB 0.318 40.729 40.800 -0.648 0.000 0.984 143 D HN 0.186 nan 8.370 nan 0.000 0.505 144 F N -0.147 119.866 119.950 0.105 0.000 2.810 144 F HA 0.326 4.853 4.527 -0.000 0.000 0.353 144 F C 1.354 177.201 175.800 0.078 0.000 1.227 144 F CA -0.761 57.291 58.000 0.085 0.000 1.210 144 F CB 0.741 39.809 39.000 0.113 0.000 1.039 144 F HN -0.121 nan 8.300 nan 0.000 0.509 145 G N 0.881 109.734 108.800 0.089 0.000 2.356 145 G HA2 -0.102 3.858 3.960 0.000 0.000 0.296 145 G HA3 -0.102 3.858 3.960 0.000 0.000 0.296 145 G C 0.751 175.645 174.900 -0.010 0.000 1.022 145 G CA 0.467 45.578 45.100 0.017 0.000 0.961 145 G HN 0.810 nan 8.290 nan 0.000 0.510 146 G N -1.437 107.394 108.800 0.053 0.000 2.710 146 G HA2 0.558 4.518 3.960 0.000 0.000 0.198 146 G HA3 0.558 4.518 3.960 0.000 0.000 0.198 146 G C -0.195 174.520 174.900 -0.308 0.000 1.797 146 G CA -0.099 44.966 45.100 -0.059 0.000 0.759 146 G HN 0.368 nan 8.290 nan 0.000 0.808 147 W N -0.643 120.838 121.300 0.303 0.000 2.950 147 W HA 0.651 5.311 4.660 -0.000 0.000 0.340 147 W C -1.810 174.939 176.519 0.385 0.000 1.139 147 W CA -0.845 56.663 57.345 0.271 0.000 1.188 147 W CB 2.222 31.797 29.460 0.191 0.000 1.426 147 W HN 0.191 nan 8.180 nan 0.000 0.531 148 F N 2.931 123.069 119.950 0.314 0.000 2.499 148 F HA 0.419 4.946 4.527 0.000 0.000 0.333 148 F C -0.676 175.212 175.800 0.146 0.000 1.138 148 F CA -1.496 56.584 58.000 0.134 0.000 0.945 148 F CB 0.629 39.621 39.000 -0.012 0.000 1.181 148 F HN 0.196 nan 8.300 nan 0.000 0.435 149 C N 10.516 129.554 119.300 -0.437 0.000 2.289 149 C HA 0.382 4.842 4.460 0.000 0.000 0.340 149 C C -0.917 173.550 174.990 -0.871 0.000 1.152 149 C CA -1.658 57.112 59.018 -0.412 0.000 1.650 149 C CB -0.284 27.433 27.740 -0.039 0.000 2.203 149 C HN 0.740 nan 8.230 nan 0.000 0.511 150 P HA -0.027 nan 4.420 nan 0.000 0.234 150 P C 1.398 178.514 177.300 -0.307 0.000 1.167 150 P CA 1.044 63.803 63.100 -0.567 0.000 0.763 150 P CB -0.106 31.444 31.700 -0.250 0.000 0.835 151 c N -1.097 117.333 118.600 -0.282 0.000 2.446 151 c HA -0.046 4.524 4.570 0.000 0.000 0.277 151 c C 1.733 175.397 174.090 -0.710 0.000 1.275 151 c CA 1.121 57.220 56.329 -0.383 0.000 1.727 151 c CB -1.869 40.502 42.510 -0.230 0.000 2.010 151 c HN 0.408 nan 8.230 nan 0.000 0.486 152 H N -1.957 117.144 119.070 0.051 0.000 3.124 152 H HA 0.346 4.902 4.556 -0.000 0.000 0.250 152 H C 0.975 176.360 175.328 0.094 0.000 1.184 152 H CA 0.522 56.632 56.048 0.103 0.000 1.013 152 H CB -0.141 29.740 29.762 0.198 0.000 1.891 152 H HN 0.313 nan 8.280 nan 0.000 0.687 153 G N 1.297 110.166 108.800 0.116 0.000 2.353 153 G HA2 -0.261 3.699 3.960 0.000 0.000 0.294 153 G HA3 -0.261 3.699 3.960 0.000 0.000 0.294 153 G C -0.320 174.800 174.900 0.367 0.000 1.077 153 G CA 0.382 45.694 45.100 0.352 0.000 1.098 153 G HN 0.311 nan 8.290 nan 0.000 0.511 154 S N 0.770 116.585 115.700 0.191 0.000 2.475 154 S HA 0.625 5.095 4.470 0.000 0.000 0.298 154 S C 0.030 174.801 174.600 0.285 0.000 1.119 154 S CA -0.727 57.614 58.200 0.235 0.000 1.085 154 S CB 0.932 64.238 63.200 0.177 0.000 1.028 154 S HN 0.467 nan 8.310 nan 0.000 0.489 155 H N 1.816 121.043 119.070 0.262 0.000 2.472 155 H HA 0.418 4.974 4.556 0.000 0.000 0.338 155 H C -1.274 174.091 175.328 0.063 0.000 1.133 155 H CA -0.259 56.014 56.048 0.375 0.000 1.216 155 H CB 1.178 31.215 29.762 0.457 0.000 1.497 155 H HN 0.513 nan 8.280 nan 0.000 0.500 156 Y N 1.028 121.581 120.300 0.422 0.000 2.499 156 Y HA 0.089 4.639 4.550 0.000 0.000 0.347 156 Y C 0.294 176.455 175.900 0.434 0.000 0.987 156 Y CA -1.027 57.283 58.100 0.351 0.000 1.044 156 Y CB 1.388 40.087 38.460 0.399 0.000 1.245 156 Y HN 0.684 nan 8.280 nan 0.000 0.461 157 D N -1.229 119.453 120.400 0.470 0.000 2.478 157 D HA 0.138 4.778 4.640 0.000 0.000 0.269 157 D C 0.840 177.413 176.300 0.453 0.000 1.232 157 D CA -0.457 53.793 54.000 0.416 0.000 1.059 157 D CB 0.411 41.383 40.800 0.286 0.000 1.104 157 D HN 0.393 nan 8.370 nan 0.000 0.566 158 S N -2.016 113.863 115.700 0.299 0.000 2.584 158 S HA 0.059 4.529 4.470 0.000 0.000 0.240 158 S C 1.303 176.123 174.600 0.366 0.000 0.975 158 S CA 0.305 58.661 58.200 0.261 0.000 0.949 158 S CB -0.594 62.678 63.200 0.119 0.000 0.761 158 S HN 0.664 nan 8.310 nan 0.000 0.536 159 A N 0.236 123.272 122.820 0.360 0.000 2.469 159 A HA 0.684 5.004 4.320 0.000 0.000 0.245 159 A C 1.392 179.146 177.584 0.283 0.000 1.221 159 A CA 0.092 52.296 52.037 0.278 0.000 0.946 159 A CB -0.353 18.758 19.000 0.185 0.000 1.049 159 A HN 1.367 nan 8.150 nan 0.000 0.529 160 G N 0.179 109.229 108.800 0.417 0.000 2.160 160 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 160 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 160 G C 0.028 175.142 174.900 0.357 0.000 1.022 160 G CA 0.213 45.486 45.100 0.289 0.000 0.741 160 G HN 0.629 nan 8.290 nan 0.000 0.508 161 R N -0.727 119.969 120.500 0.327 0.000 2.474 161 R HA 0.621 4.961 4.340 0.000 0.000 0.295 161 R C 0.320 176.642 176.300 0.037 0.000 0.980 161 R CA -1.090 55.123 56.100 0.188 0.000 0.934 161 R CB 1.487 31.844 30.300 0.096 0.000 1.101 161 R HN 0.250 nan 8.270 nan 0.000 0.469 162 I N 2.153 122.616 120.570 -0.179 0.000 2.556 162 I HA 0.000 4.170 4.170 0.000 0.000 0.284 162 I C 0.469 176.366 176.117 -0.367 0.000 1.114 162 I CA 0.475 61.445 61.300 -0.550 0.000 1.418 162 I CB 0.446 38.158 38.000 -0.479 0.000 1.394 162 I HN 0.605 nan 8.210 nan 0.000 0.552 163 R N 5.396 125.619 120.500 -0.462 0.000 2.576 163 R HA 0.287 4.627 4.340 0.000 0.000 0.237 163 R C -0.188 175.808 176.300 -0.507 0.000 0.917 163 R CA -0.072 55.659 56.100 -0.616 0.000 1.002 163 R CB 0.182 29.704 30.300 -1.296 0.000 1.428 163 R HN 0.618 nan 8.270 nan 0.000 0.603 164 K N -0.145 120.087 120.400 -0.280 0.000 2.543 164 K HA 0.448 4.768 4.320 0.000 0.000 0.255 164 K C -0.889 175.757 176.600 0.078 0.000 0.934 164 K CA 0.171 56.425 56.287 -0.056 0.000 0.810 164 K CB 2.008 34.523 32.500 0.027 0.000 1.315 164 K HN 0.180 nan 8.250 nan 0.000 0.433 165 G N 3.102 111.933 108.800 0.050 0.000 2.434 165 G HA2 -0.109 3.851 3.960 0.000 0.000 0.671 165 G HA3 -0.109 3.851 3.960 0.000 0.000 0.671 165 G C -2.156 172.701 174.900 -0.072 0.000 1.280 165 G CA -0.373 44.754 45.100 0.045 0.000 0.975 165 G HN 0.447 nan 8.290 nan 0.000 0.510 166 P HA 0.236 nan 4.420 nan 0.000 0.223 166 P C 1.164 178.297 177.300 -0.278 0.000 1.151 166 P CA 1.504 64.411 63.100 -0.322 0.000 0.787 166 P CB -0.140 31.147 31.700 -0.689 0.000 0.788 167 A N 2.546 125.252 122.820 -0.191 0.000 2.587 167 A HA 0.117 4.437 4.320 0.000 0.000 0.235 167 A C -1.201 176.352 177.584 -0.052 0.000 1.044 167 A CA -0.338 51.680 52.037 -0.032 0.000 0.754 167 A CB -0.449 18.556 19.000 0.007 0.000 0.968 167 A HN 0.207 nan 8.150 nan 0.000 0.509 168 P HA 0.238 nan 4.420 nan 0.000 0.291 168 P C -0.195 177.100 177.300 -0.009 0.000 1.341 168 P CA 0.355 63.445 63.100 -0.017 0.000 0.999 168 P CB 0.728 32.428 31.700 0.000 0.000 1.501 169 E N -0.310 119.900 120.200 0.018 0.000 2.449 169 E HA 0.316 4.666 4.350 0.000 0.000 0.278 169 E C -0.655 176.002 176.600 0.095 0.000 0.992 169 E CA -0.923 55.499 56.400 0.037 0.000 0.807 169 E CB 1.167 30.893 29.700 0.044 0.000 1.350 169 E HN -0.077 nan 8.360 nan 0.000 0.462 170 N N 1.061 119.821 118.700 0.100 0.000 2.530 170 N HA 0.221 4.961 4.740 0.000 0.000 0.277 170 N C -0.199 175.423 175.510 0.186 0.000 1.168 170 N CA -0.197 52.961 53.050 0.181 0.000 0.979 170 N CB 0.625 39.183 38.487 0.120 0.000 1.141 170 N HN 0.337 nan 8.380 nan 0.000 0.459 171 L N 2.120 123.463 121.223 0.201 0.000 2.601 171 L HA 0.035 4.375 4.340 0.000 0.000 0.277 171 L C -1.912 174.991 176.870 0.054 0.000 1.219 171 L CA -0.995 53.859 54.840 0.023 0.000 0.915 171 L CB -0.427 41.517 42.059 -0.191 0.000 1.160 171 L HN 0.217 nan 8.230 nan 0.000 0.494 172 P HA 0.219 nan 4.420 nan 0.000 0.275 172 P C -0.638 176.778 177.300 0.194 0.000 1.228 172 P CA -0.068 63.132 63.100 0.167 0.000 0.786 172 P CB 0.736 32.559 31.700 0.205 0.000 0.927 173 I N 4.274 124.915 120.570 0.118 0.000 2.354 173 I HA 0.363 4.533 4.170 0.000 0.000 0.292 173 I C -2.010 174.124 176.117 0.028 0.000 0.989 173 I CA -2.510 58.800 61.300 0.016 0.000 1.188 173 I CB 1.893 39.903 38.000 0.016 0.000 1.342 173 I HN 0.198 nan 8.210 nan 0.000 0.457 174 P HA 0.233 nan 4.420 nan 0.000 0.281 174 P C -0.501 176.762 177.300 -0.062 0.000 1.264 174 P CA -0.637 62.428 63.100 -0.058 0.000 0.824 174 P CB 1.157 32.605 31.700 -0.420 0.000 1.092 175 L N 0.656 121.881 121.223 0.002 0.000 2.628 175 L HA 0.221 4.561 4.340 0.000 0.000 0.274 175 L C 0.737 177.538 176.870 -0.116 0.000 1.209 175 L CA 0.753 55.575 54.840 -0.030 0.000 0.930 175 L CB -0.596 41.462 42.059 -0.001 0.000 1.183 175 L HN 0.558 nan 8.230 nan 0.000 0.492 176 A N 4.927 127.677 122.820 -0.117 0.000 2.604 176 A HA 0.853 5.173 4.320 0.000 0.000 0.295 176 A C -1.417 176.098 177.584 -0.115 0.000 1.067 176 A CA -0.841 51.089 52.037 -0.179 0.000 0.683 176 A CB 1.877 20.752 19.000 -0.208 0.000 1.281 176 A HN 0.652 nan 8.150 nan 0.000 0.407 177 K N 0.333 120.639 120.400 -0.157 0.000 2.598 177 K HA 0.544 4.864 4.320 0.000 0.000 0.271 177 K C -1.641 174.910 176.600 -0.083 0.000 0.947 177 K CA -0.738 55.524 56.287 -0.042 0.000 0.854 177 K CB 0.790 33.271 32.500 -0.031 0.000 1.401 177 K HN 0.277 nan 8.250 nan 0.000 0.415 178 F N 2.116 121.977 119.950 -0.147 0.000 2.467 178 F HA 0.167 4.694 4.527 0.000 0.000 0.362 178 F C 1.336 177.073 175.800 -0.105 0.000 1.090 178 F CA -0.741 57.162 58.000 -0.163 0.000 1.202 178 F CB 0.544 39.439 39.000 -0.175 0.000 1.113 178 F HN 0.534 nan 8.300 nan 0.000 0.541 179 I N 2.078 122.660 120.570 0.020 0.000 3.226 179 I HA -0.017 4.153 4.170 0.000 0.000 0.277 179 I C 0.320 176.477 176.117 0.067 0.000 1.243 179 I CA 0.922 62.247 61.300 0.042 0.000 1.459 179 I CB -1.158 36.882 38.000 0.065 0.000 1.093 179 I HN 0.765 nan 8.210 nan 0.000 0.453 180 D N -2.650 117.802 120.400 0.087 0.000 3.213 180 D HA -0.018 4.622 4.640 0.000 0.000 0.357 180 D C 0.564 176.938 176.300 0.122 0.000 1.446 180 D CA -0.529 53.518 54.000 0.078 0.000 0.893 180 D CB 0.564 41.393 40.800 0.048 0.000 1.466 180 D HN -0.202 nan 8.370 nan 0.000 0.541 181 E N -1.357 118.890 120.200 0.079 0.000 2.204 181 E HA -0.056 4.294 4.350 0.000 0.000 0.195 181 E C 0.410 177.069 176.600 0.098 0.000 0.990 181 E CA 1.565 58.011 56.400 0.077 0.000 0.821 181 E CB 0.147 29.874 29.700 0.044 0.000 0.750 181 E HN 0.362 nan 8.360 nan 0.000 0.477 182 T N -0.633 113.959 114.554 0.063 0.000 3.714 182 T HA 0.174 4.524 4.350 0.000 0.000 0.309 182 T C -1.103 173.548 174.700 -0.081 0.000 0.958 182 T CA -0.312 61.796 62.100 0.013 0.000 1.010 182 T CB 0.402 69.281 68.868 0.020 0.000 1.202 182 T HN -0.097 nan 8.240 nan 0.000 0.476 183 T N 1.926 116.406 114.554 -0.124 0.000 3.071 183 T HA 0.550 4.900 4.350 0.000 0.000 0.311 183 T C -0.868 173.590 174.700 -0.403 0.000 1.042 183 T CA -0.420 61.555 62.100 -0.208 0.000 1.028 183 T CB 1.195 70.038 68.868 -0.043 0.000 1.068 183 T HN 0.272 nan 8.240 nan 0.000 0.451 184 I N 2.606 122.837 120.570 -0.566 0.000 2.460 184 I HA 0.453 4.623 4.170 0.000 0.000 0.298 184 I C 0.285 176.076 176.117 -0.545 0.000 0.989 184 I CA -0.814 60.071 61.300 -0.691 0.000 1.173 184 I CB 1.940 39.438 38.000 -0.837 0.000 1.338 184 I HN 0.465 nan 8.210 nan 0.000 0.456 185 Q N 6.938 126.407 119.800 -0.551 0.000 2.506 185 Q HA 0.426 4.766 4.340 0.000 0.000 0.242 185 Q C -1.358 174.273 176.000 -0.614 0.000 1.060 185 Q CA -0.605 54.745 55.803 -0.755 0.000 0.826 185 Q CB 0.729 29.010 28.738 -0.761 0.000 1.169 185 Q HN 0.619 nan 8.270 nan 0.000 0.521 186 L N 3.486 124.309 121.223 -0.667 0.000 2.410 186 L HA 0.501 4.841 4.340 0.000 0.000 0.273 186 L C 0.893 177.390 176.870 -0.622 0.000 1.152 186 L CA 0.634 55.084 54.840 -0.651 0.000 0.855 186 L CB 0.177 41.706 42.059 -0.883 0.000 1.129 186 L HN 0.930 nan 8.230 nan 0.000 0.463 187 G N 0.000 108.622 108.800 -0.296 0.000 5.446 187 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 187 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 187 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925