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 1wma_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGIHVALVTG GNKGIGLAIV RDLCRLFSGD VVLTARDVTR GQAAVQQLQA DATA SEQUENCE EGLSPRFHQL DIDDLQSIRA LRDFLRKEYG GLDVLVNNAG IAFKVADPTP DATA SEQUENCE FHIQAEVTMK TNFFGTRDVC TELLPLIKPQ GRVVNVSSIM SVRALKSCSP DATA SEQUENCE ELQQKFRSET ITEEELVGLM NKFVEDTKKG VHQKEGWPSS AYGVTKIGVT DATA SEQUENCE VLSRIHARKL SEQRKGDKIL LNACCPGWVR TDMAGPKATK SPEEGAETPV DATA SEQUENCE YLALLPPDAE GPHGQFVSEK RVEQW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.544 174.600 -0.094 0.000 1.055 2 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 2 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 3 G N 2.002 110.763 108.800 -0.065 0.000 2.664 3 G HA2 0.474 4.447 3.960 0.021 0.000 0.242 3 G HA3 0.474 4.447 3.960 0.021 0.000 0.242 3 G C 0.035 174.853 174.900 -0.138 0.000 1.225 3 G CA -0.422 44.639 45.100 -0.065 0.000 0.849 3 G HN 0.675 nan 8.290 nan 0.000 0.581 4 I N 0.948 121.476 120.570 -0.070 0.000 2.775 4 I HA 0.000 4.183 4.170 0.021 0.000 0.290 4 I C 0.347 176.472 176.117 0.014 0.000 1.203 4 I CA -0.485 60.772 61.300 -0.071 0.000 1.433 4 I CB 0.325 38.369 38.000 0.074 0.000 1.354 4 I HN 0.456 nan 8.210 nan 0.000 0.579 5 H N 6.067 125.178 119.070 0.069 0.000 2.547 5 H HA 0.433 5.003 4.556 0.023 0.000 0.362 5 H C -0.462 174.970 175.328 0.174 0.000 1.181 5 H CA -0.479 55.626 56.048 0.095 0.000 1.376 5 H CB 1.653 31.407 29.762 -0.014 0.000 1.488 5 H HN 0.394 nan 8.280 nan 0.000 0.583 6 V N 0.556 120.618 119.914 0.247 0.000 2.808 6 V HA 0.653 4.785 4.120 0.021 0.000 0.308 6 V C -1.099 174.843 176.094 -0.255 0.000 1.099 6 V CA -0.543 61.690 62.300 -0.111 0.000 0.920 6 V CB 1.648 32.952 31.823 -0.864 0.000 1.014 6 V HN 1.018 nan 8.190 nan 0.000 0.425 7 A N 6.178 128.669 122.820 -0.547 0.000 2.355 7 A HA 0.980 5.312 4.320 0.021 0.000 0.324 7 A C -1.308 176.053 177.584 -0.373 0.000 1.117 7 A CA -0.671 50.947 52.037 -0.699 0.000 0.785 7 A CB 1.701 19.937 19.000 -1.273 0.000 1.254 7 A HN 1.382 nan 8.150 nan 0.000 0.453 8 L N 1.917 122.973 121.223 -0.278 0.000 2.445 8 L HA 0.755 5.108 4.340 0.021 0.000 0.262 8 L C -1.690 175.097 176.870 -0.138 0.000 0.974 8 L CA -0.652 54.087 54.840 -0.170 0.000 0.822 8 L CB 2.257 44.234 42.059 -0.136 0.000 1.339 8 L HN 0.486 nan 8.230 nan 0.000 0.409 9 V N 2.026 121.882 119.914 -0.096 0.000 2.487 9 V HA 0.503 4.636 4.120 0.021 0.000 0.298 9 V C 0.184 176.250 176.094 -0.047 0.000 1.028 9 V CA -0.433 61.826 62.300 -0.068 0.000 0.860 9 V CB 1.911 33.703 31.823 -0.050 0.000 0.991 9 V HN 0.842 nan 8.190 nan 0.000 0.427 10 T N 0.608 115.137 114.554 -0.042 0.000 2.909 10 T HA 0.558 4.920 4.350 0.021 0.000 0.289 10 T C 0.885 175.581 174.700 -0.007 0.000 1.005 10 T CA 0.357 62.441 62.100 -0.027 0.000 1.084 10 T CB 1.312 70.162 68.868 -0.031 0.000 0.975 10 T HN 2.092 nan 8.240 nan 0.000 0.509 11 G N 1.205 110.010 108.800 0.008 0.000 2.350 11 G HA2 -0.084 3.888 3.960 0.021 0.000 0.298 11 G HA3 -0.084 3.888 3.960 0.021 0.000 0.298 11 G C 0.725 175.639 174.900 0.024 0.000 1.037 11 G CA 0.011 45.123 45.100 0.019 0.000 1.074 11 G HN 1.474 nan 8.290 nan 0.000 0.511 12 G N -0.059 108.764 108.800 0.039 0.000 3.088 12 G HA2 0.110 4.082 3.960 0.021 0.000 0.217 12 G HA3 0.110 4.082 3.960 0.021 0.000 0.217 12 G C 1.341 176.273 174.900 0.052 0.000 1.159 12 G CA 0.748 45.873 45.100 0.042 0.000 0.760 12 G HN 0.762 nan 8.290 nan 0.000 0.550 13 N N 0.972 119.705 118.700 0.055 0.000 2.446 13 N HA 0.009 4.762 4.740 0.021 0.000 0.179 13 N C 0.707 176.226 175.510 0.015 0.000 1.054 13 N CA 0.510 53.584 53.050 0.039 0.000 0.905 13 N CB 0.140 38.647 38.487 0.034 0.000 0.973 13 N HN 0.540 nan 8.380 nan 0.000 0.448 14 K N -2.242 118.166 120.400 0.013 0.000 2.556 14 K HA 0.520 4.853 4.320 0.021 0.000 0.289 14 K C 0.257 176.860 176.600 0.004 0.000 1.040 14 K CA -0.433 55.856 56.287 0.003 0.000 0.894 14 K CB 1.258 33.755 32.500 -0.004 0.000 1.547 14 K HN -0.071 nan 8.250 nan 0.000 0.417 15 G N 0.840 109.639 108.800 -0.002 0.000 2.564 15 G HA2 -0.324 3.648 3.960 0.021 0.000 0.273 15 G HA3 -0.324 3.648 3.960 0.021 0.000 0.273 15 G C 0.743 175.644 174.900 0.003 0.000 1.242 15 G CA 0.350 45.449 45.100 -0.001 0.000 0.951 15 G HN 0.674 nan 8.290 nan 0.000 0.564 16 I N 1.619 122.195 120.570 0.009 0.000 2.208 16 I HA -0.085 4.098 4.170 0.021 0.000 0.245 16 I C 3.101 179.223 176.117 0.008 0.000 1.097 16 I CA 1.993 63.299 61.300 0.011 0.000 1.363 16 I CB -0.746 37.267 38.000 0.020 0.000 1.051 16 I HN 0.685 nan 8.210 nan 0.000 0.413 17 G N 1.112 109.918 108.800 0.009 0.000 2.440 17 G HA2 -0.282 3.690 3.960 0.021 0.000 0.218 17 G HA3 -0.282 3.690 3.960 0.021 0.000 0.218 17 G C 1.646 176.551 174.900 0.008 0.000 1.154 17 G CA 0.803 45.907 45.100 0.006 0.000 0.767 17 G HN 0.270 nan 8.290 nan 0.000 0.552 18 L N 1.440 122.670 121.223 0.011 0.000 2.012 18 L HA 0.097 4.450 4.340 0.021 0.000 0.210 18 L C 3.052 179.928 176.870 0.010 0.000 1.073 18 L CA 2.287 57.135 54.840 0.013 0.000 0.748 18 L CB -0.802 41.263 42.059 0.010 0.000 0.891 18 L HN 0.239 nan 8.230 nan 0.000 0.431 19 A N -0.477 122.347 122.820 0.007 0.000 1.933 19 A HA -0.165 4.168 4.320 0.021 0.000 0.218 19 A C 2.266 179.855 177.584 0.009 0.000 1.175 19 A CA 1.973 54.014 52.037 0.007 0.000 0.628 19 A CB -0.852 18.151 19.000 0.004 0.000 0.814 19 A HN 0.537 nan 8.150 nan 0.000 0.444 20 I N -0.575 119.998 120.570 0.005 0.000 2.179 20 I HA -0.215 3.968 4.170 0.021 0.000 0.242 20 I C 2.348 178.462 176.117 -0.004 0.000 1.088 20 I CA 1.111 62.410 61.300 -0.001 0.000 1.357 20 I CB -0.387 37.606 38.000 -0.012 0.000 1.051 20 I HN 0.149 nan 8.210 nan 0.000 0.409 21 V N 0.908 120.820 119.914 -0.002 0.000 2.287 21 V HA -0.326 3.807 4.120 0.021 0.000 0.248 21 V C 2.657 178.762 176.094 0.018 0.000 1.053 21 V CA 2.112 64.414 62.300 0.002 0.000 1.027 21 V CB -0.817 31.016 31.823 0.017 0.000 0.646 21 V HN 0.430 nan 8.190 nan 0.000 0.447 22 R N -0.086 120.427 120.500 0.021 0.000 2.091 22 R HA -0.204 4.149 4.340 0.021 0.000 0.238 22 R C 2.034 178.353 176.300 0.032 0.000 1.136 22 R CA 2.186 58.302 56.100 0.027 0.000 0.959 22 R CB -0.352 29.960 30.300 0.020 0.000 0.856 22 R HN 0.513 nan 8.270 nan 0.000 0.437 23 D N 0.479 120.897 120.400 0.029 0.000 2.144 23 D HA -0.120 4.533 4.640 0.021 0.000 0.200 23 D C 1.993 178.327 176.300 0.055 0.000 0.978 23 D CA 0.952 54.975 54.000 0.038 0.000 0.833 23 D CB -0.134 40.686 40.800 0.034 0.000 0.961 23 D HN 0.269 nan 8.370 nan 0.000 0.470 24 L N 0.186 121.437 121.223 0.046 0.000 2.131 24 L HA -0.166 4.187 4.340 0.021 0.000 0.210 24 L C 2.528 179.471 176.870 0.122 0.000 1.092 24 L CA 0.592 55.478 54.840 0.076 0.000 0.759 24 L CB -0.375 41.671 42.059 -0.022 0.000 0.903 24 L HN 0.127 nan 8.230 nan 0.000 0.435 25 C N -0.176 119.174 119.300 0.084 0.000 2.413 25 C HA -0.155 4.317 4.460 0.021 0.000 0.277 25 C C 2.927 177.973 174.990 0.094 0.000 1.265 25 C CA 0.861 59.936 59.018 0.095 0.000 1.752 25 C CB -0.983 26.798 27.740 0.068 0.000 1.998 25 C HN 0.439 nan 8.230 nan 0.000 0.489 26 R N -0.273 120.273 120.500 0.076 0.000 2.127 26 R HA 0.148 4.501 4.340 0.021 0.000 0.217 26 R C 1.726 178.067 176.300 0.069 0.000 1.074 26 R CA 0.854 56.991 56.100 0.063 0.000 0.991 26 R CB -0.074 30.254 30.300 0.046 0.000 0.895 26 R HN 0.506 nan 8.270 nan 0.000 0.450 27 L N -0.977 120.302 121.223 0.093 0.000 2.672 27 L HA 0.229 4.582 4.340 0.021 0.000 0.236 27 L C 0.257 177.201 176.870 0.123 0.000 1.092 27 L CA -0.308 54.586 54.840 0.090 0.000 0.887 27 L CB 0.358 42.468 42.059 0.085 0.000 1.168 27 L HN -0.005 nan 8.230 nan 0.000 0.502 28 F N 0.750 120.706 119.950 0.010 0.000 2.411 28 F HA 0.246 4.784 4.527 0.019 0.000 0.350 28 F C 0.674 176.490 175.800 0.028 0.000 1.114 28 F CA -0.393 57.611 58.000 0.006 0.000 1.135 28 F CB 1.150 40.148 39.000 -0.003 0.000 1.120 28 F HN -0.251 nan 8.300 nan 0.000 0.495 29 S N 5.020 120.332 115.700 -0.646 0.000 3.072 29 S HA 0.587 5.070 4.470 0.021 0.000 0.306 29 S C 0.311 174.618 174.600 -0.488 0.000 1.207 29 S CA 0.287 58.240 58.200 -0.412 0.000 1.008 29 S CB -0.384 62.664 63.200 -0.253 0.000 1.390 29 S HN 1.154 nan 8.310 nan 0.000 0.523 30 G N 2.444 111.138 108.800 -0.177 0.000 2.352 30 G HA2 0.116 4.088 3.960 0.021 0.000 0.283 30 G HA3 0.116 4.088 3.960 0.021 0.000 0.283 30 G C -2.124 172.957 174.900 0.301 0.000 1.308 30 G CA -1.019 44.128 45.100 0.078 0.000 0.892 30 G HN 0.370 nan 8.290 nan 0.000 0.504 31 D N -0.415 120.165 120.400 0.300 0.000 2.339 31 D HA 0.507 5.159 4.640 0.021 0.000 0.245 31 D C 0.073 176.477 176.300 0.174 0.000 1.115 31 D CA 0.186 54.321 54.000 0.226 0.000 0.917 31 D CB 1.802 42.738 40.800 0.226 0.000 1.192 31 D HN 0.347 nan 8.370 nan 0.000 0.428 32 V N 1.866 121.845 119.914 0.110 0.000 2.483 32 V HA 0.251 4.383 4.120 0.021 0.000 0.297 32 V C -0.147 175.964 176.094 0.028 0.000 1.027 32 V CA -0.853 61.449 62.300 0.004 0.000 0.855 32 V CB 1.986 33.823 31.823 0.023 0.000 0.995 32 V HN 0.238 nan 8.190 nan 0.000 0.424 33 V N 6.176 126.078 119.914 -0.020 0.000 2.333 33 V HA 0.374 4.506 4.120 0.021 0.000 0.274 33 V C 0.029 176.123 176.094 -0.001 0.000 1.028 33 V CA -0.423 61.891 62.300 0.023 0.000 0.851 33 V CB 1.461 33.303 31.823 0.030 0.000 1.000 33 V HN 0.746 nan 8.190 nan 0.000 0.456 34 L N 6.363 127.621 121.223 0.058 0.000 2.360 34 L HA 0.492 4.845 4.340 0.021 0.000 0.276 34 L C 0.671 177.567 176.870 0.042 0.000 1.121 34 L CA 0.342 55.238 54.840 0.093 0.000 0.845 34 L CB 1.054 43.223 42.059 0.182 0.000 1.143 34 L HN 0.898 nan 8.230 nan 0.000 0.452 35 T N 2.368 116.919 114.554 -0.005 0.000 2.932 35 T HA 0.907 5.270 4.350 0.021 0.000 0.289 35 T C -0.561 174.188 174.700 0.082 0.000 1.039 35 T CA -0.393 61.648 62.100 -0.098 0.000 1.024 35 T CB 2.013 70.802 68.868 -0.131 0.000 1.090 35 T HN 0.859 nan 8.240 nan 0.000 0.496 36 A N 1.724 124.622 122.820 0.131 0.000 2.589 36 A HA 0.632 4.964 4.320 0.021 0.000 0.296 36 A C 0.840 178.511 177.584 0.145 0.000 1.062 36 A CA -0.855 51.293 52.037 0.185 0.000 0.686 36 A CB 1.312 20.487 19.000 0.292 0.000 1.282 36 A HN 1.035 nan 8.150 nan 0.000 0.404 37 R N 0.591 121.143 120.500 0.087 0.000 2.115 37 R HA 0.007 4.360 4.340 0.021 0.000 0.226 37 R C -0.166 176.177 176.300 0.073 0.000 1.100 37 R CA 1.173 57.310 56.100 0.063 0.000 0.980 37 R CB 0.049 30.370 30.300 0.035 0.000 0.875 37 R HN 0.540 nan 8.270 nan 0.000 0.445 38 D N 1.159 121.603 120.400 0.073 0.000 2.359 38 D HA 0.081 4.733 4.640 0.021 0.000 0.230 38 D C 1.006 177.341 176.300 0.058 0.000 1.118 38 D CA -0.325 53.703 54.000 0.047 0.000 0.844 38 D CB 2.049 42.858 40.800 0.015 0.000 1.059 38 D HN -0.106 nan 8.370 nan 0.000 0.493 39 V N 3.638 123.587 119.914 0.058 0.000 2.490 39 V HA -0.242 3.891 4.120 0.021 0.000 0.250 39 V C 2.588 178.585 176.094 -0.162 0.000 1.061 39 V CA 2.466 64.778 62.300 0.021 0.000 1.064 39 V CB -0.646 31.207 31.823 0.050 0.000 0.670 39 V HN 0.782 nan 8.190 nan 0.000 0.461 40 T N -1.592 112.900 114.554 -0.104 0.000 2.857 40 T HA -0.174 4.189 4.350 0.021 0.000 0.266 40 T C 1.983 176.597 174.700 -0.143 0.000 1.048 40 T CA 1.014 63.036 62.100 -0.130 0.000 1.139 40 T CB -0.317 68.503 68.868 -0.079 0.000 0.874 40 T HN 0.415 nan 8.240 nan 0.000 0.455 41 R N 0.777 121.218 120.500 -0.098 0.000 2.092 41 R HA 0.096 4.449 4.340 0.021 0.000 0.231 41 R C 2.928 179.155 176.300 -0.122 0.000 1.119 41 R CA 1.200 57.251 56.100 -0.082 0.000 0.970 41 R CB -0.793 29.486 30.300 -0.035 0.000 0.864 41 R HN 0.577 nan 8.270 nan 0.000 0.440 42 G N 0.616 109.309 108.800 -0.178 0.000 2.404 42 G HA2 -0.248 3.725 3.960 0.021 0.000 0.215 42 G HA3 -0.248 3.725 3.960 0.021 0.000 0.215 42 G C 1.322 175.857 174.900 -0.609 0.000 1.174 42 G CA 0.227 45.153 45.100 -0.291 0.000 0.780 42 G HN 0.176 nan 8.290 nan 0.000 0.537 43 Q N 0.459 119.801 119.800 -0.763 0.000 2.124 43 Q HA -0.012 4.340 4.340 0.021 0.000 0.202 43 Q C 2.965 178.805 176.000 -0.267 0.000 0.977 43 Q CA 1.335 56.814 55.803 -0.540 0.000 0.850 43 Q CB -0.567 27.909 28.738 -0.437 0.000 0.901 43 Q HN 0.456 nan 8.270 nan 0.000 0.429 44 A N 0.921 123.620 122.820 -0.201 0.000 1.933 44 A HA -0.075 4.258 4.320 0.021 0.000 0.218 44 A C 2.307 179.837 177.584 -0.090 0.000 1.175 44 A CA 1.794 53.761 52.037 -0.117 0.000 0.628 44 A CB -0.556 18.389 19.000 -0.091 0.000 0.814 44 A HN 0.360 nan 8.150 nan 0.000 0.444 45 A N -0.644 122.121 122.820 -0.091 0.000 1.930 45 A HA 0.045 4.378 4.320 0.021 0.000 0.217 45 A C 2.205 179.771 177.584 -0.030 0.000 1.175 45 A CA 1.619 53.630 52.037 -0.044 0.000 0.627 45 A CB -0.848 18.142 19.000 -0.017 0.000 0.815 45 A HN 0.357 nan 8.150 nan 0.000 0.443 46 V N 0.428 120.313 119.914 -0.049 0.000 2.343 46 V HA -0.337 3.795 4.120 0.021 0.000 0.247 46 V C 2.649 178.731 176.094 -0.020 0.000 1.051 46 V CA 2.306 64.598 62.300 -0.013 0.000 1.036 46 V CB -0.964 30.849 31.823 -0.017 0.000 0.654 46 V HN 0.691 nan 8.190 nan 0.000 0.451 47 Q N -0.348 119.424 119.800 -0.047 0.000 2.124 47 Q HA -0.293 4.060 4.340 0.021 0.000 0.202 47 Q C 2.300 178.288 176.000 -0.021 0.000 0.977 47 Q CA 1.811 57.593 55.803 -0.034 0.000 0.850 47 Q CB -0.287 28.423 28.738 -0.047 0.000 0.901 47 Q HN 0.717 nan 8.270 nan 0.000 0.429 48 Q N 1.105 120.892 119.800 -0.023 0.000 2.061 48 Q HA -0.176 4.176 4.340 0.021 0.000 0.204 48 Q C 2.087 178.085 176.000 -0.003 0.000 0.984 48 Q CA 1.162 56.957 55.803 -0.014 0.000 0.846 48 Q CB -0.038 28.691 28.738 -0.016 0.000 0.902 48 Q HN 0.417 nan 8.270 nan 0.000 0.421 49 L N 0.253 121.477 121.223 0.003 0.000 2.141 49 L HA -0.193 4.160 4.340 0.021 0.000 0.209 49 L C 2.588 179.468 176.870 0.015 0.000 1.094 49 L CA 1.126 55.974 54.840 0.013 0.000 0.763 49 L CB -0.390 41.683 42.059 0.024 0.000 0.908 49 L HN 0.349 nan 8.230 nan 0.000 0.437 50 Q N -0.098 119.710 119.800 0.013 0.000 2.124 50 Q HA -0.176 4.176 4.340 0.021 0.000 0.202 50 Q C 2.384 178.390 176.000 0.009 0.000 0.977 50 Q CA 1.536 57.347 55.803 0.014 0.000 0.850 50 Q CB -0.232 28.512 28.738 0.011 0.000 0.901 50 Q HN 0.553 nan 8.270 nan 0.000 0.429 51 A N 1.050 123.871 122.820 0.003 0.000 2.121 51 A HA -0.175 4.157 4.320 0.021 0.000 0.218 51 A C 1.462 179.048 177.584 0.004 0.000 1.154 51 A CA 1.084 53.122 52.037 0.001 0.000 0.679 51 A CB -0.163 18.835 19.000 -0.004 0.000 0.795 51 A HN 0.318 nan 8.150 nan 0.000 0.458 52 E N -1.574 118.630 120.200 0.007 0.000 2.489 52 E HA 0.271 4.634 4.350 0.021 0.000 0.193 52 E C 1.039 177.646 176.600 0.013 0.000 1.057 52 E CA 0.267 56.672 56.400 0.009 0.000 0.866 52 E CB 0.012 29.718 29.700 0.010 0.000 0.916 52 E HN 0.702 nan 8.360 nan 0.000 0.500 53 G N 1.094 109.902 108.800 0.015 0.000 2.144 53 G HA2 -0.238 3.734 3.960 0.021 0.000 0.218 53 G HA3 -0.238 3.734 3.960 0.021 0.000 0.218 53 G C 0.041 174.956 174.900 0.024 0.000 0.988 53 G CA -0.180 44.930 45.100 0.018 0.000 0.659 53 G HN 0.119 nan 8.290 nan 0.000 0.522 54 L N 0.089 121.328 121.223 0.028 0.000 2.332 54 L HA 0.784 5.136 4.340 0.021 0.000 0.269 54 L C 0.433 177.329 176.870 0.043 0.000 1.016 54 L CA -0.922 53.940 54.840 0.037 0.000 0.809 54 L CB 2.176 44.258 42.059 0.038 0.000 1.280 54 L HN 0.024 nan 8.230 nan 0.000 0.447 55 S N 0.888 116.622 115.700 0.056 0.000 2.327 55 S HA 0.262 4.744 4.470 0.021 0.000 0.203 55 S C -2.358 172.293 174.600 0.085 0.000 1.326 55 S CA -0.794 57.446 58.200 0.066 0.000 1.248 55 S CB 0.187 63.426 63.200 0.064 0.000 1.199 55 S HN 0.426 nan 8.310 nan 0.000 0.422 56 P HA 0.252 nan 4.420 nan 0.000 0.272 56 P C -0.231 177.148 177.300 0.132 0.000 1.223 56 P CA -0.395 62.767 63.100 0.103 0.000 0.784 56 P CB 0.870 32.627 31.700 0.094 0.000 0.923 57 R N 0.826 121.419 120.500 0.155 0.000 2.583 57 R HA 0.515 4.868 4.340 0.021 0.000 0.268 57 R C -0.305 176.125 176.300 0.217 0.000 1.101 57 R CA -0.361 55.855 56.100 0.194 0.000 1.180 57 R CB 0.385 30.831 30.300 0.243 0.000 1.128 57 R HN 0.454 nan 8.270 nan 0.000 0.568 58 F N 0.900 120.881 119.950 0.052 0.000 2.551 58 F HA 0.365 4.904 4.527 0.020 0.000 0.316 58 F C -0.667 175.113 175.800 -0.034 0.000 1.089 58 F CA -0.638 57.365 58.000 0.004 0.000 0.915 58 F CB 1.495 40.477 39.000 -0.031 0.000 1.186 58 F HN 0.336 nan 8.300 nan 0.000 0.456 59 H N 4.798 123.060 119.070 -1.347 0.000 2.974 59 H HA 0.210 4.778 4.556 0.021 0.000 0.366 59 H C -1.296 173.204 175.328 -1.381 0.000 1.155 59 H CA -0.535 54.782 56.048 -1.219 0.000 1.186 59 H CB 2.219 31.488 29.762 -0.821 0.000 1.799 59 H HN 0.643 nan 8.280 nan 0.000 0.541 60 Q N 3.050 122.318 119.800 -0.887 0.000 2.364 60 Q HA 0.227 4.579 4.340 0.021 0.000 0.267 60 Q C -1.297 174.668 176.000 -0.058 0.000 0.999 60 Q CA -0.205 55.416 55.803 -0.302 0.000 0.886 60 Q CB 0.546 29.216 28.738 -0.113 0.000 1.243 60 Q HN 0.503 nan 8.270 nan 0.000 0.415 61 L N 4.196 125.401 121.223 -0.031 0.000 2.614 61 L HA 0.346 4.699 4.340 0.021 0.000 0.264 61 L C -1.836 175.038 176.870 0.008 0.000 0.940 61 L CA -0.296 54.539 54.840 -0.007 0.000 0.903 61 L CB 2.035 44.071 42.059 -0.039 0.000 1.306 61 L HN 0.553 nan 8.230 nan 0.000 0.410 62 D N 4.809 125.216 120.400 0.012 0.000 2.414 62 D HA 0.295 4.948 4.640 0.021 0.000 0.232 62 D C 1.265 177.571 176.300 0.009 0.000 1.070 62 D CA -0.371 53.637 54.000 0.014 0.000 0.839 62 D CB 1.339 42.150 40.800 0.018 0.000 1.079 62 D HN 0.702 nan 8.370 nan 0.000 0.521 63 I N 0.312 120.886 120.570 0.007 0.000 3.176 63 I HA -0.007 4.176 4.170 0.021 0.000 0.275 63 I C 0.270 176.396 176.117 0.015 0.000 1.298 63 I CA 0.659 61.961 61.300 0.003 0.000 1.445 63 I CB 0.201 38.199 38.000 -0.004 0.000 1.075 63 I HN -0.007 nan 8.210 nan 0.000 0.482 64 D N 1.007 121.419 120.400 0.021 0.000 2.339 64 D HA 0.060 4.712 4.640 0.021 0.000 0.217 64 D C -0.033 176.279 176.300 0.020 0.000 1.050 64 D CA 0.599 54.616 54.000 0.029 0.000 0.856 64 D CB 0.067 40.887 40.800 0.034 0.000 0.922 64 D HN 0.396 nan 8.370 nan 0.000 0.518 65 D N 0.936 121.345 120.400 0.015 0.000 2.453 65 D HA 0.034 4.686 4.640 0.021 0.000 0.238 65 D C 0.990 177.296 176.300 0.010 0.000 1.088 65 D CA -0.609 53.398 54.000 0.012 0.000 0.854 65 D CB 1.323 42.130 40.800 0.012 0.000 1.076 65 D HN -0.202 nan 8.370 nan 0.000 0.533 66 L N 4.025 125.253 121.223 0.009 0.000 2.131 66 L HA -0.116 4.237 4.340 0.021 0.000 0.210 66 L C 1.992 178.866 176.870 0.008 0.000 1.092 66 L CA 1.859 56.703 54.840 0.007 0.000 0.759 66 L CB -0.488 41.575 42.059 0.006 0.000 0.903 66 L HN 0.485 nan 8.230 nan 0.000 0.435 67 Q N -1.445 118.361 119.800 0.010 0.000 2.167 67 Q HA -0.160 4.192 4.340 0.021 0.000 0.202 67 Q C 2.485 178.497 176.000 0.019 0.000 0.970 67 Q CA 1.708 57.519 55.803 0.014 0.000 0.855 67 Q CB -0.235 28.512 28.738 0.014 0.000 0.911 67 Q HN 0.543 nan 8.270 nan 0.000 0.438 68 S N -0.687 115.024 115.700 0.018 0.000 2.356 68 S HA -0.112 4.370 4.470 0.021 0.000 0.223 68 S C 1.795 176.405 174.600 0.016 0.000 1.032 68 S CA 1.291 59.506 58.200 0.024 0.000 1.005 68 S CB -0.310 62.901 63.200 0.019 0.000 0.867 68 S HN 0.500 nan 8.310 nan 0.000 0.449 69 I N 0.986 121.558 120.570 0.002 0.000 2.179 69 I HA -0.189 3.993 4.170 0.021 0.000 0.242 69 I C 2.847 178.956 176.117 -0.013 0.000 1.088 69 I CA 1.397 62.689 61.300 -0.013 0.000 1.357 69 I CB -0.374 37.618 38.000 -0.013 0.000 1.051 69 I HN 0.249 nan 8.210 nan 0.000 0.409 70 R N 0.710 121.211 120.500 0.001 0.000 2.092 70 R HA -0.083 4.269 4.340 0.021 0.000 0.231 70 R C 2.465 178.775 176.300 0.016 0.000 1.119 70 R CA 1.310 57.413 56.100 0.006 0.000 0.970 70 R CB -0.419 29.887 30.300 0.009 0.000 0.864 70 R HN 0.373 nan 8.270 nan 0.000 0.440 71 A N 1.200 124.039 122.820 0.032 0.000 1.933 71 A HA -0.154 4.178 4.320 0.021 0.000 0.218 71 A C 2.053 179.659 177.584 0.036 0.000 1.175 71 A CA 1.044 53.121 52.037 0.068 0.000 0.628 71 A CB -0.384 18.679 19.000 0.105 0.000 0.814 71 A HN 0.241 nan 8.150 nan 0.000 0.444 72 L N -0.000 121.183 121.223 -0.067 0.000 2.056 72 L HA -0.098 4.255 4.340 0.021 0.000 0.207 72 L C 2.415 179.237 176.870 -0.080 0.000 1.078 72 L CA 2.327 56.997 54.840 -0.284 0.000 0.749 72 L CB -0.663 41.231 42.059 -0.275 0.000 0.901 72 L HN 0.482 nan 8.230 nan 0.000 0.433 73 R N -0.397 120.082 120.500 -0.034 0.000 2.094 73 R HA -0.218 4.134 4.340 0.021 0.000 0.239 73 R C 1.858 178.169 176.300 0.019 0.000 1.137 73 R CA 2.269 58.364 56.100 -0.008 0.000 0.943 73 R CB -0.529 29.764 30.300 -0.011 0.000 0.850 73 R HN 0.426 nan 8.270 nan 0.000 0.433 74 D N -0.178 120.245 120.400 0.038 0.000 2.144 74 D HA -0.171 4.481 4.640 0.021 0.000 0.199 74 D C 1.581 177.931 176.300 0.084 0.000 0.984 74 D CA 1.106 55.137 54.000 0.052 0.000 0.834 74 D CB -0.420 40.416 40.800 0.060 0.000 0.955 74 D HN 0.282 nan 8.370 nan 0.000 0.465 75 F N 1.310 121.233 119.950 -0.046 0.000 2.102 75 F HA -0.142 4.397 4.527 0.020 0.000 0.298 75 F C 2.002 177.804 175.800 0.004 0.000 1.105 75 F CA 1.192 59.176 58.000 -0.027 0.000 1.239 75 F CB -0.294 38.655 39.000 -0.085 0.000 0.991 75 F HN -0.118 nan 8.300 nan 0.000 0.474 76 L N 0.126 121.341 121.223 -0.014 0.000 2.056 76 L HA -0.174 4.179 4.340 0.021 0.000 0.207 76 L C 2.709 179.548 176.870 -0.051 0.000 1.078 76 L CA 1.402 56.214 54.840 -0.046 0.000 0.749 76 L CB -0.684 41.397 42.059 0.036 0.000 0.901 76 L HN 0.059 nan 8.230 nan 0.000 0.433 77 R N 0.103 120.580 120.500 -0.038 0.000 2.083 77 R HA -0.212 4.140 4.340 0.021 0.000 0.237 77 R C 2.358 178.613 176.300 -0.076 0.000 1.137 77 R CA 1.628 57.706 56.100 -0.036 0.000 0.951 77 R CB -0.288 30.000 30.300 -0.020 0.000 0.851 77 R HN 0.269 nan 8.270 nan 0.000 0.434 78 K N 0.880 121.215 120.400 -0.109 0.000 2.025 78 K HA -0.143 4.189 4.320 0.021 0.000 0.207 78 K C 1.753 178.214 176.600 -0.233 0.000 1.049 78 K CA 1.426 57.632 56.287 -0.134 0.000 0.933 78 K CB 0.198 32.641 32.500 -0.094 0.000 0.714 78 K HN 0.168 nan 8.250 nan 0.000 0.438 79 E N -1.163 118.786 120.200 -0.419 0.000 2.170 79 E HA -0.102 4.260 4.350 0.021 0.000 0.191 79 E C 1.039 177.208 176.600 -0.718 0.000 0.981 79 E CA 0.913 56.914 56.400 -0.665 0.000 0.830 79 E CB 0.289 29.322 29.700 -1.112 0.000 0.775 79 E HN 0.427 nan 8.360 nan 0.000 0.470 80 Y N -1.024 119.141 120.300 -0.224 0.000 2.448 80 Y HA 0.279 4.843 4.550 0.022 0.000 0.257 80 Y C 1.438 177.287 175.900 -0.086 0.000 1.089 80 Y CA 0.261 58.282 58.100 -0.132 0.000 1.245 80 Y CB 1.364 39.754 38.460 -0.117 0.000 1.282 80 Y HN 0.092 nan 8.280 nan 0.000 0.529 81 G N 0.277 109.096 108.800 0.031 0.000 2.153 81 G HA2 0.050 4.022 3.960 0.021 0.000 0.252 81 G HA3 0.050 4.022 3.960 0.021 0.000 0.252 81 G C 0.628 175.546 174.900 0.030 0.000 0.994 81 G CA 0.335 45.445 45.100 0.017 0.000 0.698 81 G HN 1.090 nan 8.290 nan 0.000 0.521 82 G N -1.738 107.089 108.800 0.045 0.000 2.334 82 G HA2 0.526 4.498 3.960 0.021 0.000 0.249 82 G HA3 0.526 4.498 3.960 0.021 0.000 0.249 82 G C -1.612 173.293 174.900 0.008 0.000 1.327 82 G CA 0.052 45.164 45.100 0.020 0.000 0.979 82 G HN 1.702 nan 8.290 nan 0.000 0.471 83 L N 0.119 121.331 121.223 -0.019 0.000 2.513 83 L HA 0.703 5.055 4.340 0.021 0.000 0.261 83 L C -0.201 176.644 176.870 -0.041 0.000 0.945 83 L CA -0.435 54.367 54.840 -0.064 0.000 0.848 83 L CB 2.011 44.025 42.059 -0.076 0.000 1.334 83 L HN 0.665 nan 8.230 nan 0.000 0.407 84 D N 2.115 122.493 120.400 -0.038 0.000 2.369 84 D HA 0.176 4.828 4.640 0.021 0.000 0.231 84 D C -0.283 175.986 176.300 -0.052 0.000 0.967 84 D CA 1.022 55.023 54.000 0.002 0.000 0.905 84 D CB 1.009 41.885 40.800 0.126 0.000 1.044 84 D HN 0.234 nan 8.370 nan 0.000 0.487 85 V N 1.920 121.747 119.914 -0.146 0.000 2.588 85 V HA 0.329 4.462 4.120 0.021 0.000 0.304 85 V C -1.010 174.966 176.094 -0.197 0.000 1.042 85 V CA -0.807 61.377 62.300 -0.192 0.000 0.877 85 V CB 2.662 34.286 31.823 -0.332 0.000 0.996 85 V HN -0.000 nan 8.190 nan 0.000 0.425 86 L N 6.538 127.677 121.223 -0.140 0.000 2.349 86 L HA 0.729 5.081 4.340 0.021 0.000 0.278 86 L C -0.759 176.048 176.870 -0.105 0.000 0.996 86 L CA -0.132 54.636 54.840 -0.119 0.000 0.825 86 L CB 1.933 43.938 42.059 -0.090 0.000 1.243 86 L HN 0.422 nan 8.230 nan 0.000 0.412 87 V N 5.162 125.014 119.914 -0.104 0.000 2.313 87 V HA 0.428 4.560 4.120 0.021 0.000 0.278 87 V C -0.076 175.979 176.094 -0.064 0.000 1.017 87 V CA -0.698 61.553 62.300 -0.082 0.000 0.823 87 V CB 1.044 32.818 31.823 -0.082 0.000 1.010 87 V HN 0.690 nan 8.190 nan 0.000 0.443 88 N N 3.931 122.597 118.700 -0.057 0.000 2.663 88 N HA 0.077 4.829 4.740 0.021 0.000 0.250 88 N C 0.870 176.358 175.510 -0.037 0.000 1.129 88 N CA 0.141 53.163 53.050 -0.047 0.000 0.995 88 N CB 0.629 39.086 38.487 -0.050 0.000 1.324 88 N HN 0.770 nan 8.380 nan 0.000 0.512 89 N N 1.182 119.866 118.700 -0.027 0.000 2.432 89 N HA 0.040 4.792 4.740 0.021 0.000 0.174 89 N C 0.285 175.798 175.510 0.005 0.000 1.037 89 N CA -0.151 52.893 53.050 -0.010 0.000 0.892 89 N CB 0.273 38.754 38.487 -0.009 0.000 1.049 89 N HN 0.356 nan 8.380 nan 0.000 0.442 90 A N -0.246 122.575 122.820 0.001 0.000 2.565 90 A HA 0.502 4.835 4.320 0.021 0.000 0.237 90 A C 0.599 178.198 177.584 0.025 0.000 1.053 90 A CA 0.719 52.764 52.037 0.013 0.000 0.755 90 A CB -0.502 18.502 19.000 0.006 0.000 0.980 90 A HN 0.479 nan 8.150 nan 0.000 0.506 91 G N 0.314 109.141 108.800 0.044 0.000 2.547 91 G HA2 0.588 4.561 3.960 0.021 0.000 0.291 91 G HA3 0.588 4.561 3.960 0.021 0.000 0.291 91 G C -0.895 174.056 174.900 0.084 0.000 1.471 91 G CA -0.101 45.043 45.100 0.073 0.000 0.798 91 G HN 1.601 nan 8.290 nan 0.000 0.504 92 I N -2.460 118.180 120.570 0.118 0.000 3.074 92 I HA 0.989 5.171 4.170 0.021 0.000 0.310 92 I C -0.350 175.873 176.117 0.176 0.000 1.153 92 I CA -1.559 59.785 61.300 0.073 0.000 0.993 92 I CB 2.428 40.419 38.000 -0.014 0.000 1.237 92 I HN 1.222 nan 8.210 nan 0.000 0.443 93 A N 2.577 125.419 122.820 0.038 0.000 2.566 93 A HA 0.742 5.074 4.320 0.021 0.000 0.297 93 A C -1.623 175.938 177.584 -0.038 0.000 1.059 93 A CA -0.389 51.685 52.037 0.060 0.000 0.691 93 A CB 1.008 19.886 19.000 -0.204 0.000 1.282 93 A HN 0.576 nan 8.150 nan 0.000 0.401 94 F N 2.246 122.210 119.950 0.023 0.000 2.384 94 F HA 0.427 4.966 4.527 0.021 0.000 0.338 94 F C 1.040 176.844 175.800 0.007 0.000 1.103 94 F CA -0.055 57.958 58.000 0.021 0.000 1.157 94 F CB 1.036 40.058 39.000 0.037 0.000 1.167 94 F HN 0.378 nan 8.300 nan 0.000 0.529 95 K N 1.513 122.013 120.400 0.167 0.000 2.286 95 K HA 0.078 4.411 4.320 0.021 0.000 0.256 95 K C 1.130 177.807 176.600 0.129 0.000 0.999 95 K CA -0.172 56.179 56.287 0.107 0.000 0.908 95 K CB 0.366 32.911 32.500 0.076 0.000 0.981 95 K HN 0.441 nan 8.250 nan 0.000 0.500 96 V N 0.941 120.908 119.914 0.087 0.000 2.343 96 V HA -0.228 3.904 4.120 0.021 0.000 0.247 96 V C 1.505 177.646 176.094 0.079 0.000 1.051 96 V CA 2.493 64.841 62.300 0.079 0.000 1.036 96 V CB -0.518 31.338 31.823 0.055 0.000 0.654 96 V HN 0.817 nan 8.190 nan 0.000 0.451 97 A N -0.828 122.036 122.820 0.074 0.000 2.577 97 A HA 0.156 4.488 4.320 0.021 0.000 0.280 97 A C 0.601 178.231 177.584 0.077 0.000 1.331 97 A CA -0.244 51.832 52.037 0.064 0.000 0.935 97 A CB -0.387 18.643 19.000 0.049 0.000 1.082 97 A HN 0.450 nan 8.150 nan 0.000 0.525 98 D N 1.201 121.667 120.400 0.110 0.000 2.389 98 D HA 0.120 4.772 4.640 0.021 0.000 0.247 98 D C -1.600 174.754 176.300 0.089 0.000 1.128 98 D CA -1.197 52.883 54.000 0.133 0.000 0.884 98 D CB 1.496 42.452 40.800 0.260 0.000 1.194 98 D HN 0.131 nan 8.370 nan 0.000 0.441 99 P HA -0.004 nan 4.420 nan 0.000 0.241 99 P C 0.230 177.542 177.300 0.021 0.000 1.191 99 P CA 0.045 63.172 63.100 0.044 0.000 0.771 99 P CB 0.071 31.797 31.700 0.042 0.000 0.929 100 T N 3.440 118.002 114.554 0.015 0.000 2.908 100 T HA 0.103 4.466 4.350 0.021 0.000 0.301 100 T C -2.282 172.336 174.700 -0.137 0.000 1.019 100 T CA -0.328 61.732 62.100 -0.066 0.000 1.152 100 T CB -0.412 68.396 68.868 -0.100 0.000 0.966 100 T HN 0.066 nan 8.240 nan 0.000 0.540 101 P HA 0.012 nan 4.420 nan 0.000 0.265 101 P C 0.504 177.681 177.300 -0.204 0.000 1.187 101 P CA -0.227 62.798 63.100 -0.125 0.000 0.766 101 P CB 0.329 31.931 31.700 -0.163 0.000 0.820 102 F N 3.921 123.772 119.950 -0.166 0.000 2.126 102 F HA -0.273 4.266 4.527 0.021 0.000 0.299 102 F C 2.423 178.088 175.800 -0.224 0.000 1.096 102 F CA 1.959 59.853 58.000 -0.178 0.000 1.255 102 F CB -0.579 38.379 39.000 -0.070 0.000 0.997 102 F HN 0.511 nan 8.300 nan 0.000 0.479 103 H N -0.436 118.494 119.070 -0.233 0.000 2.457 103 H HA -0.115 4.453 4.556 0.021 0.000 0.294 103 H C 2.253 177.374 175.328 -0.345 0.000 1.064 103 H CA 1.913 57.746 56.048 -0.359 0.000 1.330 103 H CB -1.115 28.534 29.762 -0.187 0.000 1.395 103 H HN 0.409 nan 8.280 nan 0.000 0.541 104 I N 1.178 121.248 120.570 -0.833 0.000 2.286 104 I HA -0.221 3.962 4.170 0.021 0.000 0.245 104 I C 2.710 178.549 176.117 -0.463 0.000 1.104 104 I CA 0.886 61.857 61.300 -0.548 0.000 1.397 104 I CB -0.270 37.432 38.000 -0.497 0.000 1.072 104 I HN 0.208 nan 8.210 nan 0.000 0.417 105 Q N 0.851 120.236 119.800 -0.692 0.000 2.096 105 Q HA -0.218 4.134 4.340 0.021 0.000 0.204 105 Q C 2.491 178.209 176.000 -0.471 0.000 0.982 105 Q CA 1.852 57.104 55.803 -0.918 0.000 0.850 105 Q CB -0.310 27.782 28.738 -1.076 0.000 0.901 105 Q HN 0.582 nan 8.270 nan 0.000 0.422 106 A N 1.283 123.744 122.820 -0.599 0.000 1.877 106 A HA -0.270 4.062 4.320 0.021 0.000 0.216 106 A C 1.951 179.441 177.584 -0.157 0.000 1.186 106 A CA 1.698 53.501 52.037 -0.390 0.000 0.620 106 A CB -0.610 17.981 19.000 -0.681 0.000 0.822 106 A HN 0.446 nan 8.150 nan 0.000 0.443 107 E N -0.347 119.748 120.200 -0.175 0.000 2.058 107 E HA -0.156 4.207 4.350 0.021 0.000 0.194 107 E C 1.906 178.529 176.600 0.039 0.000 0.997 107 E CA 1.668 58.039 56.400 -0.049 0.000 0.801 107 E CB -0.143 29.517 29.700 -0.067 0.000 0.746 107 E HN 0.309 nan 8.360 nan 0.000 0.450 108 V N 0.590 120.533 119.914 0.048 0.000 2.358 108 V HA -0.225 3.908 4.120 0.021 0.000 0.246 108 V C 2.370 178.582 176.094 0.196 0.000 1.047 108 V CA 2.142 64.532 62.300 0.150 0.000 1.035 108 V CB -0.655 31.318 31.823 0.251 0.000 0.658 108 V HN 0.387 nan 8.190 nan 0.000 0.452 109 T N -0.269 114.425 114.554 0.234 0.000 2.777 109 T HA -0.224 4.138 4.350 0.021 0.000 0.266 109 T C 1.865 176.662 174.700 0.161 0.000 1.040 109 T CA 1.976 64.212 62.100 0.227 0.000 1.141 109 T CB -0.303 68.730 68.868 0.274 0.000 0.868 109 T HN 0.313 nan 8.240 nan 0.000 0.444 110 M N 1.379 121.072 119.600 0.155 0.000 2.175 110 M HA 0.048 4.541 4.480 0.021 0.000 0.264 110 M C 2.077 178.566 176.300 0.314 0.000 1.063 110 M CA 1.565 56.980 55.300 0.192 0.000 1.119 110 M CB -0.300 32.428 32.600 0.214 0.000 1.377 110 M HN 0.028 nan 8.290 nan 0.000 0.415 111 K N -1.284 119.295 120.400 0.299 0.000 2.032 111 K HA -0.169 4.163 4.320 0.021 0.000 0.209 111 K C 1.549 178.288 176.600 0.233 0.000 1.048 111 K CA 2.084 58.559 56.287 0.312 0.000 0.927 111 K CB -0.223 32.375 32.500 0.164 0.000 0.712 111 K HN 0.409 nan 8.250 nan 0.000 0.441 112 T N 0.824 115.470 114.554 0.153 0.000 2.735 112 T HA -0.027 4.335 4.350 0.021 0.000 0.256 112 T C 1.555 176.296 174.700 0.068 0.000 1.042 112 T CA 1.237 63.395 62.100 0.097 0.000 1.147 112 T CB -0.319 68.594 68.868 0.075 0.000 0.865 112 T HN 0.257 nan 8.240 nan 0.000 0.421 113 N N 0.588 119.332 118.700 0.073 0.000 2.188 113 N HA 0.035 4.787 4.740 0.021 0.000 0.184 113 N C 1.339 176.855 175.510 0.009 0.000 1.018 113 N CA 0.827 53.892 53.050 0.026 0.000 0.858 113 N CB -0.301 38.184 38.487 -0.003 0.000 0.989 113 N HN 0.323 nan 8.380 nan 0.000 0.426 114 F N -0.410 119.454 119.950 -0.143 0.000 2.289 114 F HA 0.248 4.787 4.527 0.020 0.000 0.280 114 F C 1.755 177.381 175.800 -0.291 0.000 1.045 114 F CA 0.432 58.258 58.000 -0.291 0.000 1.236 114 F CB -0.503 38.212 39.000 -0.476 0.000 1.116 114 F HN -0.170 nan 8.300 nan 0.000 0.550 115 F N 0.703 120.618 119.950 -0.060 0.000 2.186 115 F HA 0.044 4.584 4.527 0.022 0.000 0.299 115 F C 2.619 178.327 175.800 -0.154 0.000 1.090 115 F CA 1.261 59.166 58.000 -0.158 0.000 1.307 115 F CB -1.114 37.907 39.000 0.035 0.000 1.019 115 F HN 0.126 nan 8.300 nan 0.000 0.489 116 G N -0.532 108.305 108.800 0.062 0.000 2.404 116 G HA2 -0.212 3.760 3.960 0.021 0.000 0.215 116 G HA3 -0.212 3.760 3.960 0.021 0.000 0.215 116 G C 1.684 176.551 174.900 -0.054 0.000 1.174 116 G CA 1.434 46.543 45.100 0.016 0.000 0.780 116 G HN 0.255 nan 8.290 nan 0.000 0.537 117 T N 0.353 114.843 114.554 -0.107 0.000 2.665 117 T HA -0.168 4.194 4.350 0.021 0.000 0.268 117 T C 2.299 176.902 174.700 -0.161 0.000 1.035 117 T CA 1.502 63.524 62.100 -0.131 0.000 1.151 117 T CB -0.167 68.610 68.868 -0.151 0.000 0.862 117 T HN 0.356 nan 8.240 nan 0.000 0.438 118 R N 0.911 121.231 120.500 -0.300 0.000 2.073 118 R HA -0.145 4.208 4.340 0.021 0.000 0.234 118 R C 1.920 178.164 176.300 -0.092 0.000 1.134 118 R CA 1.924 57.868 56.100 -0.260 0.000 0.952 118 R CB -0.284 29.711 30.300 -0.509 0.000 0.850 118 R HN 0.259 nan 8.270 nan 0.000 0.433 119 D N -0.111 120.254 120.400 -0.059 0.000 2.144 119 D HA -0.116 4.537 4.640 0.021 0.000 0.199 119 D C 1.949 178.233 176.300 -0.027 0.000 0.984 119 D CA 1.066 55.056 54.000 -0.016 0.000 0.834 119 D CB -0.090 40.714 40.800 0.008 0.000 0.955 119 D HN 0.104 nan 8.370 nan 0.000 0.465 120 V N 0.572 120.464 119.914 -0.038 0.000 2.287 120 V HA -0.286 3.846 4.120 0.021 0.000 0.248 120 V C 2.673 178.739 176.094 -0.047 0.000 1.053 120 V CA 1.364 63.639 62.300 -0.041 0.000 1.027 120 V CB -0.521 31.275 31.823 -0.045 0.000 0.646 120 V HN 0.300 nan 8.190 nan 0.000 0.447 121 C N -0.556 118.718 119.300 -0.044 0.000 2.446 121 C HA -0.139 4.333 4.460 0.021 0.000 0.277 121 C C 2.973 177.909 174.990 -0.089 0.000 1.275 121 C CA 1.499 60.481 59.018 -0.059 0.000 1.727 121 C CB -1.288 26.459 27.740 0.011 0.000 2.010 121 C HN 0.620 nan 8.230 nan 0.000 0.486 122 T N 0.818 115.339 114.554 -0.054 0.000 2.699 122 T HA -0.166 4.196 4.350 0.021 0.000 0.268 122 T C 1.712 176.383 174.700 -0.049 0.000 1.036 122 T CA 1.517 63.587 62.100 -0.049 0.000 1.147 122 T CB -0.234 68.626 68.868 -0.014 0.000 0.862 122 T HN 0.582 nan 8.240 nan 0.000 0.446 123 E N 0.477 120.653 120.200 -0.040 0.000 2.170 123 E HA 0.141 4.504 4.350 0.021 0.000 0.191 123 E C 2.180 178.755 176.600 -0.042 0.000 0.981 123 E CA 0.573 56.952 56.400 -0.034 0.000 0.830 123 E CB -0.012 29.672 29.700 -0.026 0.000 0.775 123 E HN 0.461 nan 8.360 nan 0.000 0.470 124 L N -0.003 121.188 121.223 -0.053 0.000 2.470 124 L HA 0.135 4.487 4.340 0.021 0.000 0.219 124 L C 2.382 179.212 176.870 -0.066 0.000 1.071 124 L CA 0.073 54.879 54.840 -0.056 0.000 0.850 124 L CB -0.167 41.857 42.059 -0.058 0.000 1.040 124 L HN 0.023 nan 8.230 nan 0.000 0.475 125 L N 0.831 122.001 121.223 -0.088 0.000 2.081 125 L HA -0.172 4.181 4.340 0.021 0.000 0.212 125 L C -0.300 176.523 176.870 -0.079 0.000 1.080 125 L CA 1.562 56.341 54.840 -0.102 0.000 0.754 125 L CB -1.656 40.298 42.059 -0.175 0.000 0.893 125 L HN 0.242 nan 8.230 nan 0.000 0.433 126 P HA -0.120 nan 4.420 nan 0.000 0.228 126 P C 1.339 178.617 177.300 -0.037 0.000 1.151 126 P CA 0.914 63.984 63.100 -0.049 0.000 0.770 126 P CB 0.127 31.802 31.700 -0.041 0.000 0.786 127 L N -1.714 119.486 121.223 -0.038 0.000 2.509 127 L HA 0.060 4.412 4.340 0.021 0.000 0.222 127 L C 0.994 177.848 176.870 -0.027 0.000 1.123 127 L CA 0.299 55.122 54.840 -0.028 0.000 0.856 127 L CB -0.641 41.401 42.059 -0.027 0.000 0.985 127 L HN -0.064 nan 8.230 nan 0.000 0.456 128 I N 0.955 121.503 120.570 -0.036 0.000 2.618 128 I HA -0.039 4.143 4.170 0.021 0.000 0.284 128 I C 0.773 176.877 176.117 -0.022 0.000 1.146 128 I CA 0.385 61.665 61.300 -0.034 0.000 1.425 128 I CB -0.034 37.940 38.000 -0.042 0.000 1.383 128 I HN 0.195 nan 8.210 nan 0.000 0.562 129 K N 7.022 127.414 120.400 -0.013 0.000 2.090 129 K HA 0.389 4.721 4.320 0.021 0.000 0.250 129 K C -2.303 174.289 176.600 -0.014 0.000 1.004 129 K CA -1.511 54.775 56.287 -0.002 0.000 0.919 129 K CB 0.320 32.834 32.500 0.023 0.000 1.045 129 K HN 0.280 nan 8.250 nan 0.000 0.471 130 P HA -0.089 nan 4.420 nan 0.000 0.266 130 P C -0.784 176.494 177.300 -0.036 0.000 1.193 130 P CA 0.626 63.711 63.100 -0.025 0.000 0.770 130 P CB 0.374 32.064 31.700 -0.017 0.000 0.836 131 Q N -1.569 118.200 119.800 -0.051 0.000 2.416 131 Q HA -0.180 4.173 4.340 0.021 0.000 0.235 131 Q C 0.793 176.753 176.000 -0.067 0.000 0.773 131 Q CA 0.894 56.657 55.803 -0.066 0.000 1.286 131 Q CB -2.483 26.208 28.738 -0.078 0.000 1.556 131 Q HN 0.729 nan 8.270 nan 0.000 0.650 132 G N 0.320 109.089 108.800 -0.052 0.000 2.606 132 G HA2 0.478 4.451 3.960 0.021 0.000 0.252 132 G HA3 0.478 4.451 3.960 0.021 0.000 0.252 132 G C -0.228 174.645 174.900 -0.044 0.000 1.206 132 G CA -0.351 44.724 45.100 -0.042 0.000 0.861 132 G HN 0.032 nan 8.290 nan 0.000 0.561 133 R N -1.329 119.144 120.500 -0.045 0.000 2.686 133 R HA 0.578 4.930 4.340 0.021 0.000 0.283 133 R C -1.065 175.200 176.300 -0.057 0.000 0.978 133 R CA -0.559 55.511 56.100 -0.049 0.000 0.897 133 R CB 2.557 32.819 30.300 -0.063 0.000 1.192 133 R HN 0.373 nan 8.270 nan 0.000 0.457 134 V N 2.770 122.658 119.914 -0.043 0.000 2.540 134 V HA 0.576 4.709 4.120 0.021 0.000 0.302 134 V C -0.874 175.188 176.094 -0.055 0.000 1.035 134 V CA -0.806 61.465 62.300 -0.048 0.000 0.873 134 V CB 2.114 33.921 31.823 -0.027 0.000 0.992 134 V HN 0.455 nan 8.190 nan 0.000 0.428 135 V N 4.287 124.161 119.914 -0.068 0.000 2.443 135 V HA 0.496 4.629 4.120 0.021 0.000 0.293 135 V C -0.555 175.496 176.094 -0.072 0.000 1.021 135 V CA -0.786 61.468 62.300 -0.076 0.000 0.848 135 V CB 1.863 33.638 31.823 -0.079 0.000 0.998 135 V HN 0.843 nan 8.190 nan 0.000 0.424 136 N N 3.253 121.905 118.700 -0.080 0.000 2.425 136 N HA 0.397 5.149 4.740 0.021 0.000 0.268 136 N C -0.463 174.996 175.510 -0.084 0.000 0.991 136 N CA -0.336 52.668 53.050 -0.076 0.000 0.931 136 N CB 2.242 40.681 38.487 -0.079 0.000 1.130 136 N HN 0.413 nan 8.380 nan 0.000 0.493 137 V N 1.680 121.559 119.914 -0.059 0.000 2.372 137 V HA 0.121 4.253 4.120 0.021 0.000 0.261 137 V C 1.142 177.223 176.094 -0.022 0.000 1.055 137 V CA -0.010 62.264 62.300 -0.043 0.000 0.930 137 V CB 0.408 32.223 31.823 -0.014 0.000 1.031 137 V HN 0.651 nan 8.190 nan 0.000 0.479 138 S N 3.742 119.430 115.700 -0.021 0.000 3.161 138 S HA 0.668 5.151 4.470 0.021 0.000 0.214 138 S C 0.303 174.976 174.600 0.121 0.000 1.105 138 S CA 0.280 58.508 58.200 0.047 0.000 1.369 138 S CB 1.340 64.614 63.200 0.124 0.000 0.959 138 S HN 0.789 nan 8.310 nan 0.000 0.572 139 S N -1.129 114.724 115.700 0.255 0.000 2.565 139 S HA 0.373 4.855 4.470 0.021 0.000 0.274 139 S C 0.047 174.900 174.600 0.421 0.000 1.144 139 S CA -0.498 57.882 58.200 0.300 0.000 0.849 139 S CB 0.900 64.263 63.200 0.271 0.000 1.103 139 S HN 0.571 nan 8.310 nan 0.000 0.455 140 I N 3.717 124.521 120.570 0.389 0.000 2.530 140 I HA -0.060 4.123 4.170 0.021 0.000 0.257 140 I C 1.903 178.084 176.117 0.107 0.000 1.179 140 I CA 1.506 62.958 61.300 0.254 0.000 1.440 140 I CB -0.203 37.925 38.000 0.213 0.000 1.087 140 I HN 0.720 nan 8.210 nan 0.000 0.440 141 M N -0.169 119.519 119.600 0.147 0.000 2.346 141 M HA -0.151 4.342 4.480 0.021 0.000 0.263 141 M C 2.490 178.820 176.300 0.050 0.000 1.064 141 M CA 1.665 57.035 55.300 0.117 0.000 1.083 141 M CB -1.731 31.019 32.600 0.251 0.000 1.399 141 M HN 0.549 nan 8.290 nan 0.000 0.435 142 S N -0.111 115.609 115.700 0.034 0.000 2.368 142 S HA -0.065 4.417 4.470 0.021 0.000 0.224 142 S C 1.974 176.596 174.600 0.035 0.000 1.029 142 S CA 1.213 59.430 58.200 0.028 0.000 0.988 142 S CB -0.931 62.297 63.200 0.048 0.000 0.838 142 S HN 0.271 nan 8.310 nan 0.000 0.462 143 V N 2.350 122.230 119.914 -0.056 0.000 2.343 143 V HA -0.115 4.017 4.120 0.021 0.000 0.247 143 V C 2.935 178.935 176.094 -0.157 0.000 1.051 143 V CA 2.164 64.367 62.300 -0.162 0.000 1.036 143 V CB -0.901 30.795 31.823 -0.211 0.000 0.654 143 V HN 0.528 nan 8.190 nan 0.000 0.451 144 R N 0.343 120.794 120.500 -0.081 0.000 2.073 144 R HA -0.137 4.215 4.340 0.021 0.000 0.234 144 R C 2.296 178.559 176.300 -0.062 0.000 1.134 144 R CA 1.667 57.730 56.100 -0.061 0.000 0.952 144 R CB -0.497 29.789 30.300 -0.023 0.000 0.850 144 R HN 0.464 nan 8.270 nan 0.000 0.433 145 A N 1.028 123.821 122.820 -0.045 0.000 1.972 145 A HA -0.155 4.178 4.320 0.021 0.000 0.219 145 A C 2.031 179.575 177.584 -0.065 0.000 1.169 145 A CA 1.203 53.220 52.037 -0.034 0.000 0.635 145 A CB -0.599 18.383 19.000 -0.030 0.000 0.810 145 A HN 0.405 nan 8.150 nan 0.000 0.446 146 L N 0.085 121.219 121.223 -0.147 0.000 2.043 146 L HA -0.187 4.165 4.340 0.021 0.000 0.212 146 L C 2.272 179.040 176.870 -0.170 0.000 1.075 146 L CA 2.750 57.457 54.840 -0.222 0.000 0.752 146 L CB -0.543 41.174 42.059 -0.570 0.000 0.891 146 L HN 0.406 nan 8.230 nan 0.000 0.432 147 K N -1.028 119.275 120.400 -0.162 0.000 2.147 147 K HA -0.083 4.249 4.320 0.021 0.000 0.205 147 K C 1.788 178.343 176.600 -0.075 0.000 1.049 147 K CA 1.702 57.915 56.287 -0.122 0.000 0.936 147 K CB -0.230 32.207 32.500 -0.106 0.000 0.722 147 K HN 0.356 nan 8.250 nan 0.000 0.446 148 S N -0.291 115.382 115.700 -0.045 0.000 2.575 148 S HA 0.118 4.600 4.470 0.021 0.000 0.215 148 S C 0.112 174.717 174.600 0.008 0.000 0.966 148 S CA -0.319 57.875 58.200 -0.010 0.000 0.911 148 S CB -0.231 62.981 63.200 0.019 0.000 0.780 148 S HN 0.322 nan 8.310 nan 0.000 0.514 149 C N 3.356 122.652 119.300 -0.006 0.000 2.604 149 C HA 0.446 4.918 4.460 0.021 0.000 0.396 149 C C 1.432 176.376 174.990 -0.077 0.000 1.282 149 C CA -1.115 57.892 59.018 -0.019 0.000 2.292 149 C CB 0.232 27.981 27.740 0.014 0.000 2.633 149 C HN 0.613 nan 8.230 nan 0.000 0.620 150 S N 2.447 118.070 115.700 -0.129 0.000 2.569 150 S HA 0.063 4.545 4.470 0.021 0.000 0.274 150 S C -1.869 172.647 174.600 -0.141 0.000 1.353 150 S CA -0.442 57.677 58.200 -0.136 0.000 1.023 150 S CB -0.027 63.069 63.200 -0.174 0.000 0.876 150 S HN 0.613 nan 8.310 nan 0.000 0.540 151 P HA -0.098 nan 4.420 nan 0.000 0.216 151 P C 1.076 178.290 177.300 -0.143 0.000 1.150 151 P CA 1.385 64.415 63.100 -0.117 0.000 0.843 151 P CB -0.028 31.616 31.700 -0.093 0.000 0.787 152 E N -0.646 119.457 120.200 -0.161 0.000 2.051 152 E HA -0.122 4.241 4.350 0.021 0.000 0.192 152 E C 2.004 178.442 176.600 -0.269 0.000 0.991 152 E CA 0.975 57.263 56.400 -0.187 0.000 0.799 152 E CB -0.942 28.652 29.700 -0.177 0.000 0.748 152 E HN 0.206 nan 8.360 nan 0.000 0.449 153 L N 0.630 121.647 121.223 -0.343 0.000 2.156 153 L HA -0.187 4.166 4.340 0.021 0.000 0.208 153 L C 2.438 179.058 176.870 -0.417 0.000 1.095 153 L CA 1.050 55.570 54.840 -0.534 0.000 0.770 153 L CB -0.314 41.386 42.059 -0.598 0.000 0.914 153 L HN 0.179 nan 8.230 nan 0.000 0.439 154 Q N -0.491 119.189 119.800 -0.201 0.000 2.096 154 Q HA -0.283 4.069 4.340 0.021 0.000 0.204 154 Q C 2.241 178.167 176.000 -0.123 0.000 0.982 154 Q CA 1.564 57.298 55.803 -0.115 0.000 0.850 154 Q CB -0.238 28.419 28.738 -0.134 0.000 0.901 154 Q HN 0.449 nan 8.270 nan 0.000 0.422 155 Q N 1.485 121.197 119.800 -0.147 0.000 2.084 155 Q HA -0.201 4.151 4.340 0.021 0.000 0.202 155 Q C 1.689 177.624 176.000 -0.107 0.000 0.978 155 Q CA 1.556 57.294 55.803 -0.108 0.000 0.844 155 Q CB 0.066 28.742 28.738 -0.104 0.000 0.898 155 Q HN 0.317 nan 8.270 nan 0.000 0.426 156 K N -0.509 119.760 120.400 -0.218 0.000 2.057 156 K HA -0.122 4.211 4.320 0.021 0.000 0.207 156 K C 1.992 178.530 176.600 -0.103 0.000 1.049 156 K CA 1.378 57.522 56.287 -0.239 0.000 0.931 156 K CB -0.186 32.045 32.500 -0.448 0.000 0.714 156 K HN 0.154 nan 8.250 nan 0.000 0.440 157 F N 0.964 120.934 119.950 0.033 0.000 2.456 157 F HA 0.026 4.565 4.527 0.021 0.000 0.298 157 F C 1.831 177.803 175.800 0.287 0.000 1.104 157 F CA 0.745 58.835 58.000 0.149 0.000 1.435 157 F CB -0.133 38.954 39.000 0.145 0.000 1.078 157 F HN -0.100 nan 8.300 nan 0.000 0.546 158 R N -0.687 119.977 120.500 0.274 0.000 2.300 158 R HA 0.105 4.457 4.340 0.021 0.000 0.199 158 R C 0.996 177.409 176.300 0.188 0.000 0.920 158 R CA 0.031 56.281 56.100 0.249 0.000 1.046 158 R CB 0.036 30.364 30.300 0.048 0.000 0.984 158 R HN 0.025 nan 8.270 nan 0.000 0.493 159 S N 1.082 116.862 115.700 0.134 0.000 2.560 159 S HA -0.046 4.436 4.470 0.021 0.000 0.284 159 S C 0.811 175.467 174.600 0.094 0.000 1.327 159 S CA -0.002 58.249 58.200 0.084 0.000 1.055 159 S CB 0.785 64.017 63.200 0.053 0.000 0.868 159 S HN 0.246 nan 8.310 nan 0.000 0.506 160 E N 1.706 121.948 120.200 0.070 0.000 2.479 160 E HA 0.023 4.386 4.350 0.021 0.000 0.193 160 E C 1.207 177.837 176.600 0.050 0.000 1.049 160 E CA 0.613 57.049 56.400 0.061 0.000 0.870 160 E CB 0.246 29.978 29.700 0.053 0.000 0.944 160 E HN 0.869 nan 8.360 nan 0.000 0.492 161 T N -2.154 112.428 114.554 0.047 0.000 3.040 161 T HA 0.221 4.583 4.350 0.021 0.000 0.266 161 T C 0.708 175.435 174.700 0.046 0.000 1.005 161 T CA -0.483 61.642 62.100 0.041 0.000 0.906 161 T CB 0.068 68.955 68.868 0.031 0.000 1.082 161 T HN 0.016 nan 8.240 nan 0.000 0.531 162 I N 4.289 124.891 120.570 0.055 0.000 2.815 162 I HA 0.200 4.382 4.170 0.021 0.000 0.291 162 I C 0.592 176.750 176.117 0.068 0.000 1.209 162 I CA 0.091 61.429 61.300 0.063 0.000 1.431 162 I CB 0.903 38.953 38.000 0.085 0.000 1.351 162 I HN 0.403 nan 8.210 nan 0.000 0.585 163 T N 2.008 116.605 114.554 0.072 0.000 2.934 163 T HA 0.217 4.580 4.350 0.021 0.000 0.283 163 T C 0.826 175.587 174.700 0.101 0.000 1.005 163 T CA -0.561 61.587 62.100 0.081 0.000 1.041 163 T CB 1.635 70.548 68.868 0.075 0.000 1.042 163 T HN 0.791 nan 8.240 nan 0.000 0.505 164 E N 0.368 120.634 120.200 0.111 0.000 2.118 164 E HA -0.222 4.140 4.350 0.021 0.000 0.195 164 E C 1.561 178.260 176.600 0.164 0.000 0.992 164 E CA 1.516 57.998 56.400 0.137 0.000 0.804 164 E CB -0.021 29.773 29.700 0.156 0.000 0.741 164 E HN 0.790 nan 8.360 nan 0.000 0.458 165 E N 0.553 120.836 120.200 0.140 0.000 2.152 165 E HA -0.134 4.229 4.350 0.021 0.000 0.192 165 E C 1.827 178.512 176.600 0.142 0.000 0.983 165 E CA 1.050 57.536 56.400 0.145 0.000 0.818 165 E CB -0.003 29.763 29.700 0.111 0.000 0.758 165 E HN 0.346 nan 8.360 nan 0.000 0.467 166 E N 0.112 120.383 120.200 0.119 0.000 2.077 166 E HA -0.183 4.179 4.350 0.021 0.000 0.193 166 E C 1.944 178.626 176.600 0.137 0.000 0.989 166 E CA 0.761 57.226 56.400 0.109 0.000 0.800 166 E CB -0.103 29.645 29.700 0.079 0.000 0.746 166 E HN 0.114 nan 8.360 nan 0.000 0.452 167 L N 0.702 122.018 121.223 0.156 0.000 2.046 167 L HA -0.160 4.192 4.340 0.021 0.000 0.208 167 L C 2.218 179.163 176.870 0.124 0.000 1.077 167 L CA 1.352 56.290 54.840 0.163 0.000 0.747 167 L CB -0.386 41.772 42.059 0.166 0.000 0.896 167 L HN -0.055 nan 8.230 nan 0.000 0.432 168 V N 0.268 120.325 119.914 0.237 0.000 2.287 168 V HA -0.281 3.851 4.120 0.021 0.000 0.248 168 V C 2.629 178.897 176.094 0.290 0.000 1.053 168 V CA 1.950 64.458 62.300 0.347 0.000 1.027 168 V CB -1.674 30.412 31.823 0.438 0.000 0.646 168 V HN 0.657 nan 8.190 nan 0.000 0.447 169 G N -0.500 108.433 108.800 0.221 0.000 2.440 169 G HA2 -0.232 3.741 3.960 0.021 0.000 0.218 169 G HA3 -0.232 3.741 3.960 0.021 0.000 0.218 169 G C 1.589 176.614 174.900 0.208 0.000 1.154 169 G CA 1.075 46.289 45.100 0.191 0.000 0.767 169 G HN 0.476 nan 8.290 nan 0.000 0.552 170 L N -0.113 121.244 121.223 0.223 0.000 2.093 170 L HA -0.037 4.315 4.340 0.021 0.000 0.208 170 L C 3.101 180.169 176.870 0.328 0.000 1.085 170 L CA 0.613 55.664 54.840 0.353 0.000 0.755 170 L CB -0.293 41.998 42.059 0.387 0.000 0.904 170 L HN 0.146 nan 8.230 nan 0.000 0.435 171 M N -0.425 119.229 119.600 0.089 0.000 2.086 171 M HA -0.195 4.298 4.480 0.021 0.000 0.261 171 M C 1.921 178.272 176.300 0.085 0.000 1.067 171 M CA 1.797 57.030 55.300 -0.111 0.000 1.116 171 M CB -1.452 30.746 32.600 -0.669 0.000 1.348 171 M HN 0.321 nan 8.290 nan 0.000 0.407 172 N N 0.018 118.859 118.700 0.234 0.000 2.223 172 N HA -0.174 4.579 4.740 0.021 0.000 0.185 172 N C 1.741 177.310 175.510 0.098 0.000 1.016 172 N CA 0.917 54.087 53.050 0.199 0.000 0.863 172 N CB -0.035 38.571 38.487 0.198 0.000 0.983 172 N HN 0.345 nan 8.380 nan 0.000 0.429 173 K N 0.611 121.101 120.400 0.150 0.000 2.057 173 K HA -0.182 4.151 4.320 0.021 0.000 0.207 173 K C 1.836 178.452 176.600 0.027 0.000 1.049 173 K CA 0.997 57.390 56.287 0.176 0.000 0.931 173 K CB -0.187 32.529 32.500 0.360 0.000 0.714 173 K HN 0.093 nan 8.250 nan 0.000 0.440 174 F N 1.452 121.132 119.950 -0.450 0.000 2.065 174 F HA -0.253 4.287 4.527 0.022 0.000 0.298 174 F C 1.797 177.280 175.800 -0.528 0.000 1.112 174 F CA 1.591 58.919 58.000 -1.119 0.000 1.212 174 F CB -0.614 37.442 39.000 -1.574 0.000 0.975 174 F HN -0.182 nan 8.300 nan 0.000 0.476 175 V N 0.772 120.406 119.914 -0.467 0.000 2.287 175 V HA -0.310 3.822 4.120 0.021 0.000 0.248 175 V C 2.352 178.241 176.094 -0.343 0.000 1.053 175 V CA 2.390 64.417 62.300 -0.455 0.000 1.027 175 V CB -0.812 30.925 31.823 -0.143 0.000 0.646 175 V HN 0.382 nan 8.190 nan 0.000 0.447 176 E N -0.180 119.910 120.200 -0.183 0.000 2.110 176 E HA -0.241 4.122 4.350 0.021 0.000 0.193 176 E C 1.954 178.486 176.600 -0.114 0.000 0.988 176 E CA 1.433 57.769 56.400 -0.107 0.000 0.804 176 E CB -0.220 29.462 29.700 -0.030 0.000 0.745 176 E HN 0.609 nan 8.360 nan 0.000 0.458 177 D N -0.005 120.319 120.400 -0.127 0.000 2.144 177 D HA -0.132 4.521 4.640 0.021 0.000 0.200 177 D C 2.242 178.515 176.300 -0.045 0.000 0.978 177 D CA 1.828 55.817 54.000 -0.018 0.000 0.833 177 D CB -0.496 40.387 40.800 0.139 0.000 0.961 177 D HN 0.285 nan 8.370 nan 0.000 0.470 178 T N -0.991 113.377 114.554 -0.311 0.000 2.746 178 T HA -0.187 4.175 4.350 0.021 0.000 0.267 178 T C 1.880 176.537 174.700 -0.072 0.000 1.039 178 T CA 1.420 63.365 62.100 -0.257 0.000 1.142 178 T CB -0.165 68.314 68.868 -0.648 0.000 0.866 178 T HN 0.062 nan 8.240 nan 0.000 0.444 179 K N 1.044 121.357 120.400 -0.145 0.000 2.211 179 K HA 0.013 4.345 4.320 0.021 0.000 0.203 179 K C 2.130 178.625 176.600 -0.175 0.000 1.050 179 K CA 0.907 57.050 56.287 -0.240 0.000 0.945 179 K CB -0.018 32.349 32.500 -0.223 0.000 0.732 179 K HN 0.341 nan 8.250 nan 0.000 0.451 180 K N -0.706 119.650 120.400 -0.075 0.000 2.444 180 K HA 0.055 4.387 4.320 0.021 0.000 0.193 180 K C 0.529 177.136 176.600 0.010 0.000 1.024 180 K CA 0.548 56.816 56.287 -0.032 0.000 1.077 180 K CB 0.508 33.006 32.500 -0.003 0.000 0.833 180 K HN 0.398 nan 8.250 nan 0.000 0.517 181 G N 1.281 110.114 108.800 0.055 0.000 2.176 181 G HA2 -0.229 3.743 3.960 0.021 0.000 0.252 181 G HA3 -0.229 3.743 3.960 0.021 0.000 0.252 181 G C 0.340 175.289 174.900 0.081 0.000 1.024 181 G CA 0.394 45.548 45.100 0.090 0.000 0.755 181 G HN 0.295 nan 8.290 nan 0.000 0.507 182 V N 1.310 121.301 119.914 0.128 0.000 3.337 182 V HA 0.190 4.322 4.120 0.021 0.000 0.307 182 V C 2.106 178.295 176.094 0.157 0.000 1.505 182 V CA 1.028 63.384 62.300 0.093 0.000 1.072 182 V CB -0.410 31.465 31.823 0.087 0.000 0.929 182 V HN 0.706 nan 8.190 nan 0.000 0.455 183 H N -0.142 119.030 119.070 0.169 0.000 2.353 183 H HA -0.181 4.388 4.556 0.021 0.000 0.300 183 H C 1.713 177.298 175.328 0.428 0.000 1.090 183 H CA 1.919 58.184 56.048 0.361 0.000 1.327 183 H CB -0.299 29.594 29.762 0.217 0.000 1.383 183 H HN 0.518 nan 8.280 nan 0.000 0.508 184 Q N 0.950 120.638 119.800 -0.186 0.000 2.079 184 Q HA -0.085 4.267 4.340 0.021 0.000 0.200 184 Q C 2.513 178.524 176.000 0.019 0.000 0.974 184 Q CA 1.383 57.162 55.803 -0.040 0.000 0.840 184 Q CB 0.061 28.695 28.738 -0.174 0.000 0.898 184 Q HN 0.465 nan 8.270 nan 0.000 0.430 185 K N 0.723 121.123 120.400 0.000 0.000 2.152 185 K HA -0.179 4.153 4.320 0.021 0.000 0.206 185 K C 1.300 177.917 176.600 0.028 0.000 1.048 185 K CA 1.115 57.408 56.287 0.010 0.000 0.933 185 K CB 0.221 32.726 32.500 0.007 0.000 0.721 185 K HN 0.034 nan 8.250 nan 0.000 0.447 186 E N -0.692 119.565 120.200 0.095 0.000 2.502 186 E HA 0.017 4.379 4.350 0.021 0.000 0.194 186 E C 0.796 177.323 176.600 -0.121 0.000 1.062 186 E CA 0.784 57.220 56.400 0.061 0.000 0.867 186 E CB 0.746 30.591 29.700 0.241 0.000 0.888 186 E HN 0.612 nan 8.360 nan 0.000 0.510 187 G N 0.653 109.401 108.800 -0.086 0.000 2.163 187 G HA2 -0.214 3.758 3.960 0.021 0.000 0.213 187 G HA3 -0.214 3.758 3.960 0.021 0.000 0.213 187 G C -0.240 174.561 174.900 -0.164 0.000 0.991 187 G CA -0.178 44.814 45.100 -0.180 0.000 0.653 187 G HN 0.135 nan 8.290 nan 0.000 0.518 188 W N 1.146 122.549 121.300 0.173 0.000 2.303 188 W HA 0.579 5.251 4.660 0.020 0.000 0.334 188 W C -1.460 175.184 176.519 0.209 0.000 1.197 188 W CA -1.984 55.509 57.345 0.247 0.000 1.262 188 W CB 0.522 30.296 29.460 0.524 0.000 1.153 188 W HN -0.010 nan 8.180 nan 0.000 0.596 189 P HA 0.005 nan 4.420 nan 0.000 0.275 189 P C 0.539 178.084 177.300 0.409 0.000 1.266 189 P CA -0.111 63.161 63.100 0.287 0.000 0.793 189 P CB 1.012 32.812 31.700 0.168 0.000 1.074 190 S N -0.753 115.114 115.700 0.278 0.000 2.461 190 S HA -0.024 4.458 4.470 0.021 0.000 0.228 190 S C 0.974 175.779 174.600 0.341 0.000 1.005 190 S CA 0.419 58.795 58.200 0.293 0.000 0.942 190 S CB -0.457 62.813 63.200 0.116 0.000 0.776 190 S HN 0.497 nan 8.310 nan 0.000 0.514 191 S N 0.785 116.648 115.700 0.271 0.000 2.416 191 S HA 0.613 5.095 4.470 0.021 0.000 0.287 191 S C 1.040 175.808 174.600 0.279 0.000 1.139 191 S CA -0.073 58.295 58.200 0.280 0.000 1.058 191 S CB 1.000 64.312 63.200 0.187 0.000 0.967 191 S HN 0.463 nan 8.310 nan 0.000 0.495 192 A N 5.449 128.531 122.820 0.437 0.000 1.877 192 A HA -0.057 4.276 4.320 0.021 0.000 0.216 192 A C 1.753 179.418 177.584 0.135 0.000 1.186 192 A CA 1.594 53.804 52.037 0.288 0.000 0.620 192 A CB -1.235 17.828 19.000 0.105 0.000 0.822 192 A HN 1.030 nan 8.150 nan 0.000 0.443 193 Y N 0.882 121.236 120.300 0.090 0.000 2.128 193 Y HA -0.142 4.420 4.550 0.020 0.000 0.284 193 Y C 2.430 178.333 175.900 0.006 0.000 1.154 193 Y CA 1.708 59.847 58.100 0.064 0.000 1.149 193 Y CB -0.740 37.780 38.460 0.100 0.000 0.976 193 Y HN 0.233 nan 8.280 nan 0.000 0.505 194 G N -0.455 108.410 108.800 0.110 0.000 2.440 194 G HA2 -0.258 3.715 3.960 0.021 0.000 0.218 194 G HA3 -0.258 3.715 3.960 0.021 0.000 0.218 194 G C 1.659 176.449 174.900 -0.183 0.000 1.154 194 G CA 1.469 46.554 45.100 -0.024 0.000 0.767 194 G HN 0.389 nan 8.290 nan 0.000 0.552 195 V N 1.740 121.486 119.914 -0.279 0.000 2.427 195 V HA -0.189 3.943 4.120 0.021 0.000 0.248 195 V C 3.339 179.186 176.094 -0.411 0.000 1.051 195 V CA 2.380 64.406 62.300 -0.456 0.000 1.048 195 V CB -0.983 30.234 31.823 -1.011 0.000 0.666 195 V HN 0.681 nan 8.190 nan 0.000 0.456 196 T N -1.798 112.556 114.554 -0.332 0.000 2.759 196 T HA -0.224 4.138 4.350 0.021 0.000 0.269 196 T C 1.843 176.387 174.700 -0.260 0.000 1.042 196 T CA 1.174 63.118 62.100 -0.260 0.000 1.140 196 T CB -0.250 68.520 68.868 -0.163 0.000 0.864 196 T HN 0.311 nan 8.240 nan 0.000 0.455 197 K N 0.895 121.100 120.400 -0.325 0.000 2.228 197 K HA 0.292 4.625 4.320 0.021 0.000 0.202 197 K C 2.288 178.784 176.600 -0.173 0.000 1.051 197 K CA 0.457 56.598 56.287 -0.243 0.000 0.960 197 K CB -0.503 31.821 32.500 -0.294 0.000 0.743 197 K HN 0.476 nan 8.250 nan 0.000 0.458 198 I N 0.818 121.267 120.570 -0.202 0.000 2.151 198 I HA -0.266 3.917 4.170 0.021 0.000 0.243 198 I C 2.396 178.324 176.117 -0.315 0.000 1.080 198 I CA 1.675 62.846 61.300 -0.216 0.000 1.339 198 I CB -0.812 36.934 38.000 -0.424 0.000 1.039 198 I HN 0.212 nan 8.210 nan 0.000 0.409 199 G N 0.516 109.100 108.800 -0.360 0.000 2.446 199 G HA2 -0.210 3.762 3.960 0.021 0.000 0.217 199 G HA3 -0.210 3.762 3.960 0.021 0.000 0.217 199 G C 1.701 176.606 174.900 0.009 0.000 1.168 199 G CA 1.082 45.989 45.100 -0.322 0.000 0.771 199 G HN 0.265 nan 8.290 nan 0.000 0.551 200 V N 0.860 120.771 119.914 -0.005 0.000 2.295 200 V HA -0.189 3.943 4.120 0.021 0.000 0.246 200 V C 3.153 179.170 176.094 -0.129 0.000 1.049 200 V CA 2.374 64.652 62.300 -0.037 0.000 1.024 200 V CB -1.001 30.788 31.823 -0.056 0.000 0.648 200 V HN 0.395 nan 8.190 nan 0.000 0.447 201 T N 0.112 114.544 114.554 -0.203 0.000 2.708 201 T HA -0.163 4.199 4.350 0.021 0.000 0.266 201 T C 1.937 176.370 174.700 -0.444 0.000 1.037 201 T CA 1.760 63.641 62.100 -0.365 0.000 1.146 201 T CB -0.245 68.209 68.868 -0.690 0.000 0.865 201 T HN 0.295 nan 8.240 nan 0.000 0.435 202 V N 1.367 121.067 119.914 -0.357 0.000 2.427 202 V HA -0.072 4.060 4.120 0.021 0.000 0.248 202 V C 2.388 178.384 176.094 -0.164 0.000 1.051 202 V CA 1.072 63.244 62.300 -0.214 0.000 1.048 202 V CB -0.689 31.126 31.823 -0.014 0.000 0.666 202 V HN 0.303 nan 8.190 nan 0.000 0.456 203 L N 0.335 121.471 121.223 -0.145 0.000 2.042 203 L HA -0.164 4.188 4.340 0.021 0.000 0.210 203 L C 2.537 179.162 176.870 -0.410 0.000 1.076 203 L CA 2.174 56.848 54.840 -0.277 0.000 0.749 203 L CB -0.597 41.322 42.059 -0.234 0.000 0.893 203 L HN 0.297 nan 8.230 nan 0.000 0.432 204 S N -0.547 114.993 115.700 -0.267 0.000 2.368 204 S HA -0.189 4.293 4.470 0.021 0.000 0.225 204 S C 1.973 176.461 174.600 -0.187 0.000 1.030 204 S CA 1.460 59.540 58.200 -0.200 0.000 0.999 204 S CB -0.350 62.744 63.200 -0.178 0.000 0.844 204 S HN 0.464 nan 8.310 nan 0.000 0.459 205 R N 0.675 121.048 120.500 -0.212 0.000 2.081 205 R HA 0.020 4.372 4.340 0.021 0.000 0.235 205 R C 2.235 178.474 176.300 -0.101 0.000 1.131 205 R CA 1.408 57.407 56.100 -0.169 0.000 0.960 205 R CB -0.534 29.661 30.300 -0.174 0.000 0.856 205 R HN 0.389 nan 8.270 nan 0.000 0.436 206 I N -0.435 120.079 120.570 -0.094 0.000 2.179 206 I HA -0.297 3.885 4.170 0.021 0.000 0.242 206 I C 2.057 178.217 176.117 0.072 0.000 1.088 206 I CA 1.578 62.867 61.300 -0.019 0.000 1.357 206 I CB -0.409 37.570 38.000 -0.034 0.000 1.051 206 I HN 0.303 nan 8.210 nan 0.000 0.409 207 H N 0.192 119.238 119.070 -0.041 0.000 2.389 207 H HA -0.080 4.488 4.556 0.020 0.000 0.299 207 H C 2.389 177.695 175.328 -0.037 0.000 1.081 207 H CA 0.730 56.758 56.048 -0.034 0.000 1.345 207 H CB 0.055 29.790 29.762 -0.046 0.000 1.393 207 H HN 0.380 nan 8.280 nan 0.000 0.520 208 A N 1.341 124.162 122.820 0.002 0.000 1.902 208 A HA -0.201 4.132 4.320 0.021 0.000 0.217 208 A C 2.274 179.872 177.584 0.023 0.000 1.181 208 A CA 1.374 53.306 52.037 -0.176 0.000 0.623 208 A CB -0.378 18.233 19.000 -0.647 0.000 0.818 208 A HN 0.309 nan 8.150 nan 0.000 0.443 209 R N -0.497 120.013 120.500 0.016 0.000 2.083 209 R HA -0.158 4.195 4.340 0.021 0.000 0.237 209 R C 2.403 178.756 176.300 0.089 0.000 1.137 209 R CA 1.909 58.049 56.100 0.066 0.000 0.951 209 R CB -0.273 30.055 30.300 0.047 0.000 0.851 209 R HN 0.640 nan 8.270 nan 0.000 0.434 210 K N 0.913 121.367 120.400 0.090 0.000 2.057 210 K HA -0.138 4.194 4.320 0.021 0.000 0.207 210 K C 1.998 178.635 176.600 0.061 0.000 1.049 210 K CA 1.267 57.598 56.287 0.073 0.000 0.931 210 K CB -0.119 32.426 32.500 0.076 0.000 0.714 210 K HN 0.090 nan 8.250 nan 0.000 0.440 211 L N 0.724 121.995 121.223 0.080 0.000 2.042 211 L HA -0.205 4.147 4.340 0.021 0.000 0.210 211 L C 2.488 179.397 176.870 0.065 0.000 1.076 211 L CA 1.367 56.248 54.840 0.068 0.000 0.749 211 L CB -0.400 41.723 42.059 0.107 0.000 0.893 211 L HN 0.210 nan 8.230 nan 0.000 0.432 212 S N -0.326 115.444 115.700 0.118 0.000 2.382 212 S HA -0.200 4.283 4.470 0.021 0.000 0.228 212 S C 1.760 176.384 174.600 0.041 0.000 1.027 212 S CA 1.702 59.947 58.200 0.074 0.000 0.991 212 S CB -0.239 63.036 63.200 0.125 0.000 0.823 212 S HN 0.615 nan 8.310 nan 0.000 0.469 213 E N 0.846 121.074 120.200 0.046 0.000 2.122 213 E HA -0.050 4.312 4.350 0.021 0.000 0.190 213 E C 1.612 178.223 176.600 0.019 0.000 0.977 213 E CA 0.654 57.073 56.400 0.031 0.000 0.820 213 E CB -0.230 29.491 29.700 0.034 0.000 0.770 213 E HN 0.487 nan 8.360 nan 0.000 0.462 214 Q N -0.382 119.428 119.800 0.017 0.000 2.281 214 Q HA 0.203 4.556 4.340 0.021 0.000 0.215 214 Q C 0.581 176.580 176.000 -0.002 0.000 0.867 214 Q CA -0.090 55.717 55.803 0.006 0.000 0.940 214 Q CB 0.888 29.628 28.738 0.004 0.000 1.111 214 Q HN 0.001 nan 8.270 nan 0.000 0.513 215 R N 1.440 121.938 120.500 -0.003 0.000 2.698 215 R HA 0.134 4.486 4.340 0.021 0.000 0.422 215 R C -0.571 175.717 176.300 -0.021 0.000 1.073 215 R CA -0.110 55.982 56.100 -0.013 0.000 1.054 215 R CB 0.298 30.588 30.300 -0.018 0.000 1.373 215 R HN 0.172 nan 8.270 nan 0.000 0.593 216 K N -0.561 119.830 120.400 -0.015 0.000 2.414 216 K HA 0.248 4.581 4.320 0.021 0.000 0.272 216 K C 0.902 177.487 176.600 -0.026 0.000 0.993 216 K CA 0.965 57.239 56.287 -0.022 0.000 0.964 216 K CB 0.510 33.004 32.500 -0.011 0.000 0.925 216 K HN 0.158 nan 8.250 nan 0.000 0.487 217 G N 2.086 110.865 108.800 -0.035 0.000 2.267 217 G HA2 -0.262 3.710 3.960 0.021 0.000 0.257 217 G HA3 -0.262 3.710 3.960 0.021 0.000 0.257 217 G C 0.375 175.252 174.900 -0.037 0.000 0.998 217 G CA 0.454 45.535 45.100 -0.032 0.000 0.620 217 G HN 0.775 nan 8.290 nan 0.000 0.529 218 D N 1.088 121.462 120.400 -0.043 0.000 2.340 218 D HA 0.184 4.836 4.640 0.021 0.000 0.220 218 D C 1.359 177.623 176.300 -0.059 0.000 1.039 218 D CA 0.578 54.553 54.000 -0.043 0.000 0.866 218 D CB -0.101 40.678 40.800 -0.036 0.000 0.913 218 D HN 0.633 nan 8.370 nan 0.000 0.523 219 K N 0.076 120.428 120.400 -0.080 0.000 3.069 219 K HA -0.198 4.135 4.320 0.021 0.000 0.267 219 K C -0.237 176.299 176.600 -0.106 0.000 1.082 219 K CA 0.317 56.547 56.287 -0.096 0.000 0.782 219 K CB -1.725 30.733 32.500 -0.069 0.000 1.230 219 K HN 0.307 nan 8.250 nan 0.000 0.488 220 I N 1.457 121.955 120.570 -0.119 0.000 2.428 220 I HA 0.240 4.422 4.170 0.021 0.000 0.289 220 I C 0.557 176.588 176.117 -0.143 0.000 1.019 220 I CA -0.590 60.653 61.300 -0.096 0.000 1.351 220 I CB 0.757 38.726 38.000 -0.051 0.000 1.412 220 I HN 0.018 nan 8.210 nan 0.000 0.513 221 L N 7.225 128.417 121.223 -0.052 0.000 2.341 221 L HA 0.639 4.991 4.340 0.021 0.000 0.278 221 L C -0.810 176.145 176.870 0.142 0.000 1.005 221 L CA -0.608 54.270 54.840 0.064 0.000 0.818 221 L CB 2.107 44.166 42.059 0.001 0.000 1.259 221 L HN 0.482 nan 8.230 nan 0.000 0.418 222 L N 4.089 125.477 121.223 0.276 0.000 2.438 222 L HA 0.610 4.963 4.340 0.021 0.000 0.270 222 L C -1.392 175.453 176.870 -0.042 0.000 0.972 222 L CA -0.181 54.697 54.840 0.064 0.000 0.831 222 L CB 1.639 43.737 42.059 0.064 0.000 1.273 222 L HN 0.653 nan 8.230 nan 0.000 0.405 223 N N 3.016 121.675 118.700 -0.068 0.000 2.416 223 N HA 0.679 5.431 4.740 0.021 0.000 0.276 223 N C -1.241 174.192 175.510 -0.130 0.000 1.261 223 N CA -0.547 52.439 53.050 -0.106 0.000 0.790 223 N CB 2.325 40.757 38.487 -0.091 0.000 1.554 223 N HN 0.646 nan 8.380 nan 0.000 0.481 224 A N 0.132 122.851 122.820 -0.167 0.000 2.282 224 A HA 0.827 5.160 4.320 0.021 0.000 0.319 224 A C 0.110 177.451 177.584 -0.406 0.000 1.121 224 A CA -0.404 51.503 52.037 -0.216 0.000 0.836 224 A CB 0.363 19.274 19.000 -0.149 0.000 1.146 224 A HN 0.891 nan 8.150 nan 0.000 0.494 225 C N -1.277 117.743 119.300 -0.467 0.000 3.288 225 C HA 0.779 5.251 4.460 0.021 0.000 0.318 225 C C -0.563 174.134 174.990 -0.488 0.000 1.356 225 C CA -1.031 57.621 59.018 -0.610 0.000 1.359 225 C CB 0.639 28.212 27.740 -0.279 0.000 1.688 225 C HN 1.226 nan 8.230 nan 0.000 0.467 226 C N 3.168 122.228 119.300 -0.400 0.000 2.379 226 C HA 0.795 5.268 4.460 0.021 0.000 0.323 226 C C -1.145 173.841 174.990 -0.007 0.000 1.262 226 C CA -1.132 57.856 59.018 -0.049 0.000 1.581 226 C CB 1.487 29.327 27.740 0.166 0.000 2.221 226 C HN 0.864 nan 8.230 nan 0.000 0.497 227 P HA 0.224 nan 4.420 nan 0.000 0.245 227 P C 0.652 178.001 177.300 0.081 0.000 1.206 227 P CA 1.388 64.518 63.100 0.049 0.000 0.781 227 P CB 0.041 31.773 31.700 0.054 0.000 0.994 228 G N 0.111 108.984 108.800 0.121 0.000 2.698 228 G HA2 -0.201 3.772 3.960 0.021 0.000 0.225 228 G HA3 -0.201 3.772 3.960 0.021 0.000 0.225 228 G C -1.696 173.352 174.900 0.247 0.000 1.345 228 G CA -0.554 44.647 45.100 0.167 0.000 0.871 228 G HN 0.188 nan 8.290 nan 0.000 0.540 229 W N 1.145 122.469 121.300 0.040 0.000 2.416 229 W HA 0.608 5.280 4.660 0.019 0.000 0.318 229 W C -0.024 176.508 176.519 0.022 0.000 1.150 229 W CA -0.995 56.369 57.345 0.032 0.000 1.392 229 W CB 0.546 30.024 29.460 0.029 0.000 1.311 229 W HN 0.549 nan 8.180 nan 0.000 0.436 230 V N 7.484 127.391 119.914 -0.013 0.000 2.604 230 V HA 0.420 4.553 4.120 0.021 0.000 0.305 230 V C 0.275 176.252 176.094 -0.196 0.000 1.043 230 V CA -1.367 60.872 62.300 -0.102 0.000 0.888 230 V CB 1.807 33.628 31.823 -0.004 0.000 0.995 230 V HN 0.252 nan 8.190 nan 0.000 0.429 231 R N 3.137 123.504 120.500 -0.221 0.000 2.345 231 R HA 0.425 4.778 4.340 0.021 0.000 0.331 231 R C 0.277 176.514 176.300 -0.105 0.000 1.067 231 R CA 0.147 56.128 56.100 -0.197 0.000 0.962 231 R CB 0.253 30.444 30.300 -0.181 0.000 0.987 231 R HN 0.980 nan 8.270 nan 0.000 0.451 232 T N -2.576 111.930 114.554 -0.080 0.000 2.754 232 T HA 0.156 4.519 4.350 0.021 0.000 0.296 232 T C 0.339 175.019 174.700 -0.034 0.000 1.205 232 T CA -0.991 61.084 62.100 -0.042 0.000 1.009 232 T CB 1.505 70.362 68.868 -0.018 0.000 1.368 232 T HN 0.186 nan 8.240 nan 0.000 0.509 233 D N -0.062 120.324 120.400 -0.023 0.000 2.263 233 D HA -0.034 4.619 4.640 0.021 0.000 0.208 233 D C 1.712 178.003 176.300 -0.016 0.000 0.971 233 D CA 0.967 54.954 54.000 -0.021 0.000 0.867 233 D CB -0.134 40.653 40.800 -0.021 0.000 0.929 233 D HN 0.564 nan 8.370 nan 0.000 0.492 234 M N 0.012 119.607 119.600 -0.009 0.000 2.098 234 M HA -0.066 4.426 4.480 0.021 0.000 0.262 234 M C 1.780 178.088 176.300 0.014 0.000 1.072 234 M CA 1.520 56.816 55.300 -0.006 0.000 1.133 234 M CB 0.205 32.808 32.600 0.006 0.000 1.344 234 M HN -0.006 nan 8.290 nan 0.000 0.414 235 A N 0.067 122.908 122.820 0.035 0.000 2.147 235 A HA 0.437 4.770 4.320 0.021 0.000 0.211 235 A C 1.139 178.762 177.584 0.064 0.000 1.160 235 A CA 0.816 52.918 52.037 0.108 0.000 0.781 235 A CB -0.719 18.367 19.000 0.145 0.000 0.842 235 A HN 0.741 nan 8.150 nan 0.000 0.475 236 G N -0.596 108.199 108.800 -0.009 0.000 2.796 236 G HA2 -0.138 3.834 3.960 0.021 0.000 0.571 236 G HA3 -0.138 3.834 3.960 0.021 0.000 0.571 236 G C -1.646 173.189 174.900 -0.107 0.000 1.370 236 G CA -0.143 44.938 45.100 -0.032 0.000 0.856 236 G HN 0.199 nan 8.290 nan 0.000 0.538 237 P HA 0.133 nan 4.420 nan 0.000 0.249 237 P C 0.973 178.169 177.300 -0.173 0.000 1.229 237 P CA 0.635 63.662 63.100 -0.122 0.000 0.788 237 P CB 0.255 31.913 31.700 -0.070 0.000 1.072 238 K N -0.185 120.098 120.400 -0.195 0.000 2.404 238 K HA 0.260 4.593 4.320 0.021 0.000 0.194 238 K C 1.229 177.466 176.600 -0.605 0.000 1.023 238 K CA -0.237 55.917 56.287 -0.222 0.000 1.094 238 K CB -0.202 32.278 32.500 -0.033 0.000 0.841 238 K HN 0.075 nan 8.250 nan 0.000 0.523 239 A N 0.867 123.096 122.820 -0.984 0.000 2.386 239 A HA 0.150 4.482 4.320 0.021 0.000 0.246 239 A C 1.238 178.290 177.584 -0.887 0.000 1.089 239 A CA 0.139 51.046 52.037 -1.884 0.000 0.790 239 A CB 0.170 18.169 19.000 -1.668 0.000 1.042 239 A HN 0.218 nan 8.150 nan 0.000 0.497 240 T N 0.789 114.972 114.554 -0.618 0.000 2.812 240 T HA -0.010 4.353 4.350 0.021 0.000 0.264 240 T C 0.812 175.439 174.700 -0.122 0.000 1.042 240 T CA 1.395 63.396 62.100 -0.164 0.000 1.140 240 T CB -0.138 68.792 68.868 0.104 0.000 0.870 240 T HN 0.595 nan 8.240 nan 0.000 0.445 241 K N 2.043 122.369 120.400 -0.124 0.000 2.118 241 K HA 0.474 4.806 4.320 0.021 0.000 0.254 241 K C 0.126 176.671 176.600 -0.092 0.000 0.961 241 K CA -0.486 55.760 56.287 -0.068 0.000 0.876 241 K CB 1.530 34.021 32.500 -0.014 0.000 1.077 241 K HN 0.245 nan 8.250 nan 0.000 0.440 242 S N 1.153 116.818 115.700 -0.059 0.000 2.614 242 S HA 0.152 4.634 4.470 0.021 0.000 0.265 242 S C -1.947 172.632 174.600 -0.037 0.000 1.303 242 S CA -1.081 57.087 58.200 -0.053 0.000 1.000 242 S CB 0.893 64.071 63.200 -0.037 0.000 0.935 242 S HN 0.310 nan 8.310 nan 0.000 0.551 243 P HA -0.094 nan 4.420 nan 0.000 0.216 243 P C 1.121 178.417 177.300 -0.007 0.000 1.150 243 P CA 1.279 64.370 63.100 -0.017 0.000 0.843 243 P CB -0.008 31.683 31.700 -0.016 0.000 0.787 244 E N -0.212 119.983 120.200 -0.007 0.000 2.058 244 E HA -0.207 4.155 4.350 0.021 0.000 0.194 244 E C 1.956 178.558 176.600 0.003 0.000 0.997 244 E CA 1.376 57.776 56.400 -0.001 0.000 0.801 244 E CB -0.645 29.054 29.700 -0.002 0.000 0.746 244 E HN 0.407 nan 8.360 nan 0.000 0.450 245 E N -0.512 119.686 120.200 -0.002 0.000 2.072 245 E HA -0.108 4.255 4.350 0.021 0.000 0.191 245 E C 2.189 178.796 176.600 0.011 0.000 0.985 245 E CA 0.912 57.314 56.400 0.003 0.000 0.801 245 E CB -0.280 29.419 29.700 -0.001 0.000 0.750 245 E HN 0.371 nan 8.360 nan 0.000 0.452 246 G N 1.112 109.919 108.800 0.010 0.000 2.450 246 G HA2 -0.262 3.711 3.960 0.021 0.000 0.220 246 G HA3 -0.262 3.711 3.960 0.021 0.000 0.220 246 G C 1.620 176.533 174.900 0.021 0.000 1.130 246 G CA 0.761 45.874 45.100 0.022 0.000 0.760 246 G HN 0.339 nan 8.290 nan 0.000 0.557 247 A N 0.554 123.384 122.820 0.017 0.000 2.119 247 A HA 0.100 4.432 4.320 0.021 0.000 0.217 247 A C 2.080 179.681 177.584 0.028 0.000 1.153 247 A CA 1.571 53.619 52.037 0.018 0.000 0.692 247 A CB -0.224 18.785 19.000 0.015 0.000 0.799 247 A HN 0.482 nan 8.150 nan 0.000 0.458 248 E N -0.729 119.489 120.200 0.029 0.000 2.051 248 E HA -0.140 4.223 4.350 0.021 0.000 0.192 248 E C 1.968 178.611 176.600 0.072 0.000 0.991 248 E CA 1.691 58.115 56.400 0.040 0.000 0.799 248 E CB -0.313 29.397 29.700 0.018 0.000 0.748 248 E HN 0.539 nan 8.360 nan 0.000 0.449 249 T N 1.178 115.766 114.554 0.057 0.000 2.737 249 T HA -0.079 4.284 4.350 0.021 0.000 0.265 249 T C -1.052 173.718 174.700 0.117 0.000 1.038 249 T CA 1.218 63.381 62.100 0.105 0.000 1.144 249 T CB -0.957 67.938 68.868 0.045 0.000 0.866 249 T HN 0.066 nan 8.240 nan 0.000 0.434 250 P HA -0.032 nan 4.420 nan 0.000 0.215 250 P C 1.621 178.930 177.300 0.015 0.000 1.153 250 P CA 0.674 63.779 63.100 0.009 0.000 0.853 250 P CB -0.198 31.498 31.700 -0.008 0.000 0.788 251 V N -1.235 118.705 119.914 0.043 0.000 2.358 251 V HA -0.255 3.878 4.120 0.021 0.000 0.246 251 V C 2.377 178.512 176.094 0.069 0.000 1.047 251 V CA 1.637 63.963 62.300 0.042 0.000 1.035 251 V CB -1.467 30.386 31.823 0.051 0.000 0.658 251 V HN 0.043 nan 8.190 nan 0.000 0.452 252 Y N 1.034 121.330 120.300 -0.008 0.000 2.114 252 Y HA -0.270 4.280 4.550 -0.001 0.000 0.282 252 Y C 2.101 177.996 175.900 -0.008 0.000 1.165 252 Y CA 1.844 59.941 58.100 -0.005 0.000 1.148 252 Y CB -0.460 37.995 38.460 -0.008 0.000 0.972 252 Y HN 0.189 nan 8.280 nan 0.000 0.504 253 L N -0.135 120.931 121.223 -0.262 0.000 2.217 253 L HA -0.099 4.254 4.340 0.021 0.000 0.211 253 L C 2.724 179.468 176.870 -0.211 0.000 1.107 253 L CA 0.882 55.514 54.840 -0.347 0.000 0.783 253 L CB -0.808 41.148 42.059 -0.172 0.000 0.919 253 L HN 0.373 nan 8.230 nan 0.000 0.442 254 A N -0.306 122.439 122.820 -0.125 0.000 2.014 254 A HA 0.011 4.344 4.320 0.021 0.000 0.218 254 A C 1.882 179.434 177.584 -0.052 0.000 1.163 254 A CA 0.978 52.963 52.037 -0.087 0.000 0.652 254 A CB -0.197 18.759 19.000 -0.074 0.000 0.808 254 A HN 0.413 nan 8.150 nan 0.000 0.449 255 L N 0.024 121.212 121.223 -0.059 0.000 2.910 255 L HA 0.294 4.647 4.340 0.021 0.000 0.252 255 L C -0.484 176.348 176.870 -0.063 0.000 1.195 255 L CA -0.480 54.355 54.840 -0.008 0.000 1.003 255 L CB 0.023 42.110 42.059 0.046 0.000 1.328 255 L HN 0.200 nan 8.230 nan 0.000 0.540 256 L N 3.067 124.200 121.223 -0.151 0.000 2.615 256 L HA 0.014 4.366 4.340 0.021 0.000 0.284 256 L C -1.725 175.097 176.870 -0.080 0.000 1.237 256 L CA -1.211 53.532 54.840 -0.162 0.000 0.905 256 L CB -0.214 41.718 42.059 -0.212 0.000 1.149 256 L HN -0.098 nan 8.230 nan 0.000 0.499 257 P HA 0.145 nan 4.420 nan 0.000 0.269 257 P C -2.553 174.720 177.300 -0.045 0.000 1.215 257 P CA -1.421 61.658 63.100 -0.035 0.000 0.780 257 P CB -0.112 31.579 31.700 -0.014 0.000 0.898 258 P HA 0.044 nan 4.420 nan 0.000 0.272 258 P C 0.094 177.368 177.300 -0.043 0.000 1.230 258 P CA 0.606 63.674 63.100 -0.054 0.000 0.788 258 P CB 0.112 31.777 31.700 -0.058 0.000 0.949 259 D N -2.337 118.035 120.400 -0.048 0.000 2.946 259 D HA -0.174 4.478 4.640 0.021 0.000 0.202 259 D C 0.247 176.523 176.300 -0.040 0.000 1.068 259 D CA 1.542 55.517 54.000 -0.041 0.000 1.011 259 D CB -1.604 39.178 40.800 -0.030 0.000 1.105 259 D HN 0.548 nan 8.370 nan 0.000 0.425 260 A N 0.791 123.586 122.820 -0.042 0.000 2.531 260 A HA 0.147 4.480 4.320 0.021 0.000 0.236 260 A C 1.335 178.893 177.584 -0.045 0.000 1.062 260 A CA 0.633 52.648 52.037 -0.035 0.000 0.760 260 A CB 0.349 19.326 19.000 -0.038 0.000 0.995 260 A HN 0.172 nan 8.150 nan 0.000 0.501 261 E N 1.344 121.528 120.200 -0.028 0.000 2.452 261 E HA 0.219 4.581 4.350 0.021 0.000 0.197 261 E C 0.779 177.374 176.600 -0.009 0.000 1.022 261 E CA 0.749 57.130 56.400 -0.032 0.000 0.890 261 E CB 0.488 30.180 29.700 -0.014 0.000 0.918 261 E HN 0.767 nan 8.360 nan 0.000 0.496 262 G N 2.271 111.077 108.800 0.009 0.000 2.677 262 G HA2 0.397 4.370 3.960 0.021 0.000 0.291 262 G HA3 0.397 4.370 3.960 0.021 0.000 0.291 262 G C -3.052 171.865 174.900 0.028 0.000 1.435 262 G CA -1.103 44.022 45.100 0.042 0.000 0.826 262 G HN -0.237 nan 8.290 nan 0.000 0.491 263 P HA 0.317 nan 4.420 nan 0.000 0.274 263 P C -1.301 176.064 177.300 0.108 0.000 1.231 263 P CA 0.037 63.179 63.100 0.069 0.000 0.790 263 P CB 1.396 33.134 31.700 0.064 0.000 0.951 264 H N -0.422 118.642 119.070 -0.010 0.000 2.877 264 H HA 0.456 5.025 4.556 0.020 0.000 0.347 264 H C 0.807 176.131 175.328 -0.007 0.000 1.042 264 H CA 0.555 56.593 56.048 -0.016 0.000 1.276 264 H CB 0.877 30.632 29.762 -0.012 0.000 1.681 264 H HN 0.709 nan 8.280 nan 0.000 0.521 265 G N 3.490 112.029 108.800 -0.435 0.000 2.153 265 G HA2 -0.229 3.744 3.960 0.021 0.000 0.252 265 G HA3 -0.229 3.744 3.960 0.021 0.000 0.252 265 G C -0.076 174.734 174.900 -0.150 0.000 0.994 265 G CA 0.272 45.170 45.100 -0.337 0.000 0.698 265 G HN 0.629 nan 8.290 nan 0.000 0.521 266 Q N -1.165 118.584 119.800 -0.086 0.000 2.195 266 Q HA 0.686 5.039 4.340 0.021 0.000 0.250 266 Q C -0.468 175.528 176.000 -0.007 0.000 0.988 266 Q CA -1.029 54.769 55.803 -0.009 0.000 0.911 266 Q CB 1.292 30.052 28.738 0.035 0.000 1.258 266 Q HN 0.344 nan 8.270 nan 0.000 0.475 267 F N 0.959 120.867 119.950 -0.070 0.000 2.404 267 F HA 0.429 4.970 4.527 0.024 0.000 0.354 267 F C -0.896 174.914 175.800 0.017 0.000 1.122 267 F CA -0.605 57.361 58.000 -0.056 0.000 1.080 267 F CB 0.794 39.759 39.000 -0.058 0.000 1.131 267 F HN 0.111 nan 8.300 nan 0.000 0.471 268 V N 4.972 124.642 119.914 -0.406 0.000 2.540 268 V HA 0.574 4.706 4.120 0.021 0.000 0.302 268 V C -0.626 175.327 176.094 -0.236 0.000 1.035 268 V CA -0.662 61.541 62.300 -0.162 0.000 0.873 268 V CB 1.659 33.454 31.823 -0.047 0.000 0.992 268 V HN 0.762 nan 8.190 nan 0.000 0.428 269 S N 2.459 118.141 115.700 -0.031 0.000 2.541 269 S HA 0.543 5.025 4.470 0.021 0.000 0.280 269 S C -0.208 174.404 174.600 0.021 0.000 1.112 269 S CA -0.416 57.790 58.200 0.009 0.000 0.925 269 S CB 1.295 64.572 63.200 0.128 0.000 1.067 269 S HN 0.831 nan 8.310 nan 0.000 0.479 270 E N 2.512 122.716 120.200 0.006 0.000 2.440 270 E HA -0.202 4.160 4.350 0.021 0.000 0.246 270 E C -0.004 176.551 176.600 -0.075 0.000 1.165 270 E CA 1.195 57.584 56.400 -0.018 0.000 0.726 270 E CB -1.692 28.012 29.700 0.007 0.000 1.271 270 E HN 0.914 nan 8.360 nan 0.000 0.397 271 K N -2.110 118.225 120.400 -0.109 0.000 3.349 271 K HA -0.261 4.071 4.320 0.021 0.000 0.310 271 K C 0.262 176.792 176.600 -0.117 0.000 1.267 271 K CA 1.598 57.725 56.287 -0.268 0.000 0.920 271 K CB -0.810 31.323 32.500 -0.613 0.000 1.240 271 K HN 0.274 nan 8.250 nan 0.000 0.453 272 R N 0.528 121.018 120.500 -0.016 0.000 2.562 272 R HA 0.420 4.773 4.340 0.021 0.000 0.298 272 R C -0.306 176.040 176.300 0.077 0.000 0.961 272 R CA -0.855 55.263 56.100 0.030 0.000 0.881 272 R CB 2.070 32.388 30.300 0.029 0.000 1.159 272 R HN -0.138 nan 8.270 nan 0.000 0.450 273 V N 3.503 123.472 119.914 0.092 0.000 2.521 273 V HA 0.027 4.160 4.120 0.021 0.000 0.286 273 V C 0.425 176.606 176.094 0.145 0.000 1.034 273 V CA 0.277 62.649 62.300 0.119 0.000 1.045 273 V CB 0.747 32.633 31.823 0.105 0.000 0.974 273 V HN 0.620 nan 8.190 nan 0.000 0.480 274 E N 3.491 123.823 120.200 0.220 0.000 2.231 274 E HA 0.246 4.608 4.350 0.021 0.000 0.277 274 E C -0.239 176.490 176.600 0.216 0.000 0.999 274 E CA -0.539 56.002 56.400 0.234 0.000 0.827 274 E CB 1.691 31.608 29.700 0.362 0.000 1.101 274 E HN 0.629 nan 8.360 nan 0.000 0.393 275 Q N 3.154 123.045 119.800 0.152 0.000 2.332 275 Q HA 0.029 4.381 4.340 0.021 0.000 0.263 275 Q C -0.809 175.302 176.000 0.185 0.000 0.979 275 Q CA 0.011 55.900 55.803 0.144 0.000 0.885 275 Q CB 0.902 29.685 28.738 0.076 0.000 1.218 275 Q HN 0.581 nan 8.270 nan 0.000 0.405 276 W N 0.000 121.292 121.300 -0.013 0.000 2.388 276 W HA 0.000 4.673 4.660 0.021 0.000 0.303 276 W CA 0.000 57.314 57.345 -0.051 0.000 1.226 276 W CB 0.000 29.444 29.460 -0.026 0.000 1.126 276 W HN 0.000 nan 8.180 nan 0.000 0.535