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 2vnk_1_C DATA FIRST_RESID 16 DATA SEQUENCE PDAQTVTSVR HWTDTLFSFR VTRPQTLRFR SGEFVMIGLL DDNGKPIMRA DATA SEQUENCE YSIASPAWDE ELEFYSIKVP DGPLTSRLQH IKVGEQIILR PKPVGTLVID DATA SEQUENCE ALLPGKRLWF LATGTGIAPF ASLMREPEAY EKFDEVIMMH ACRTVAELEY DATA SEQUENCE GRQLVEALQE DPLIGELVEG KLKYYPTTTR EEFHHMGRIT DNLASGKVFE DATA SEQUENCE DLGIAPMNPE TDRAMVCGSL AFNVDVMKVL ESYGLREGAN SEPREFVVEK DATA SEQUENCE AFVGEGI 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.304 177.300 0.006 0.000 1.155 16 P CA 0.000 63.103 63.100 0.005 0.000 0.800 16 P CB 0.000 31.702 31.700 0.004 0.000 0.726 17 D N 0.231 120.637 120.400 0.010 0.000 2.701 17 D HA -0.109 4.535 4.640 0.006 0.000 0.235 17 D C 0.321 176.629 176.300 0.014 0.000 1.155 17 D CA 1.730 55.738 54.000 0.013 0.000 0.649 17 D CB -0.953 39.854 40.800 0.011 0.000 1.050 17 D HN 0.793 nan 8.370 nan 0.000 0.425 18 A N 0.504 123.333 122.820 0.014 0.000 2.331 18 A HA 0.510 4.834 4.320 0.006 0.000 0.283 18 A C 0.515 178.115 177.584 0.027 0.000 1.142 18 A CA -0.244 51.802 52.037 0.015 0.000 0.812 18 A CB 1.088 20.094 19.000 0.010 0.000 1.074 18 A HN 0.063 nan 8.150 nan 0.000 0.497 19 Q N 0.394 120.215 119.800 0.036 0.000 2.451 19 Q HA 0.551 4.894 4.340 0.006 0.000 0.281 19 Q C -0.996 175.040 176.000 0.059 0.000 1.099 19 Q CA -0.439 55.396 55.803 0.055 0.000 0.806 19 Q CB 2.079 30.864 28.738 0.079 0.000 1.419 19 Q HN 0.689 nan 8.270 nan 0.000 0.427 20 T N 0.340 114.933 114.554 0.065 0.000 2.824 20 T HA 0.406 4.759 4.350 0.006 0.000 0.280 20 T C 0.031 174.785 174.700 0.090 0.000 0.995 20 T CA -0.512 61.624 62.100 0.060 0.000 1.009 20 T CB 1.249 70.144 68.868 0.046 0.000 0.955 20 T HN 0.229 nan 8.240 nan 0.000 0.452 21 V N 4.178 124.144 119.914 0.086 0.000 2.521 21 V HA 0.135 4.258 4.120 0.006 0.000 0.286 21 V C 1.696 177.851 176.094 0.103 0.000 1.034 21 V CA 0.415 62.790 62.300 0.125 0.000 1.045 21 V CB 0.623 32.489 31.823 0.072 0.000 0.974 21 V HN 1.198 nan 8.190 nan 0.000 0.480 22 T N -0.092 114.535 114.554 0.122 0.000 3.015 22 T HA 0.209 4.562 4.350 0.006 0.000 0.250 22 T C 0.565 175.321 174.700 0.094 0.000 1.057 22 T CA 0.461 62.616 62.100 0.091 0.000 1.066 22 T CB 0.311 69.228 68.868 0.081 0.000 0.959 22 T HN 0.803 nan 8.240 nan 0.000 0.488 23 S N -0.248 115.528 115.700 0.127 0.000 2.565 23 S HA 0.702 5.176 4.470 0.006 0.000 0.269 23 S C -1.637 173.067 174.600 0.173 0.000 1.153 23 S CA -0.804 57.469 58.200 0.121 0.000 0.835 23 S CB 2.047 65.309 63.200 0.104 0.000 1.122 23 S HN 0.249 nan 8.310 nan 0.000 0.462 24 V N 1.099 121.092 119.914 0.132 0.000 2.841 24 V HA 0.873 4.997 4.120 0.006 0.000 0.310 24 V C -0.720 175.401 176.094 0.046 0.000 1.090 24 V CA -0.676 61.706 62.300 0.136 0.000 0.930 24 V CB 2.118 33.988 31.823 0.078 0.000 1.014 24 V HN 1.072 nan 8.190 nan 0.000 0.425 25 R N 1.890 122.379 120.500 -0.018 0.000 2.515 25 R HA 0.495 4.838 4.340 0.006 0.000 0.291 25 R C -1.190 174.856 176.300 -0.424 0.000 1.046 25 R CA -0.347 55.624 56.100 -0.215 0.000 0.914 25 R CB 0.967 31.136 30.300 -0.218 0.000 1.191 25 R HN 0.853 nan 8.270 nan 0.000 0.435 26 H N 3.449 122.341 119.070 -0.297 0.000 2.489 26 H HA 0.141 4.701 4.556 0.006 0.000 0.322 26 H C -0.120 174.990 175.328 -0.364 0.000 1.091 26 H CA 0.044 55.986 56.048 -0.177 0.000 1.291 26 H CB 1.150 30.865 29.762 -0.079 0.000 1.436 26 H HN 0.688 nan 8.280 nan 0.000 0.480 27 W N 1.411 122.872 121.300 0.268 0.000 2.850 27 W HA -0.015 4.648 4.660 0.005 0.000 0.260 27 W C 0.928 177.554 176.519 0.178 0.000 1.129 27 W CA 0.520 57.999 57.345 0.223 0.000 1.587 27 W CB 0.577 30.194 29.460 0.262 0.000 1.041 27 W HN 0.512 nan 8.180 nan 0.000 0.614 28 T N -2.732 112.049 114.554 0.380 0.000 2.696 28 T HA 0.164 4.517 4.350 0.006 0.000 0.291 28 T C 0.195 175.005 174.700 0.183 0.000 1.095 28 T CA -0.049 62.188 62.100 0.229 0.000 1.026 28 T CB 1.399 70.379 68.868 0.187 0.000 1.390 28 T HN -0.010 nan 8.240 nan 0.000 0.513 29 D N 0.036 120.503 120.400 0.111 0.000 2.378 29 D HA 0.004 4.648 4.640 0.006 0.000 0.227 29 D C 1.452 177.798 176.300 0.076 0.000 1.012 29 D CA 1.149 55.194 54.000 0.074 0.000 0.905 29 D CB -0.542 40.279 40.800 0.035 0.000 0.895 29 D HN 0.764 nan 8.370 nan 0.000 0.532 30 T N -3.089 111.523 114.554 0.096 0.000 3.043 30 T HA 0.374 4.727 4.350 0.006 0.000 0.272 30 T C 0.313 175.071 174.700 0.097 0.000 0.990 30 T CA -0.567 61.576 62.100 0.072 0.000 0.897 30 T CB -0.041 68.836 68.868 0.015 0.000 1.111 30 T HN 0.063 nan 8.240 nan 0.000 0.529 31 L N 2.083 123.420 121.223 0.190 0.000 2.464 31 L HA 0.788 5.131 4.340 0.006 0.000 0.266 31 L C -1.393 175.728 176.870 0.418 0.000 0.965 31 L CA -1.382 53.558 54.840 0.167 0.000 0.833 31 L CB 2.251 44.392 42.059 0.137 0.000 1.296 31 L HN 0.367 nan 8.230 nan 0.000 0.405 32 F N 0.549 120.566 119.950 0.113 0.000 2.645 32 F HA 0.865 5.395 4.527 0.005 0.000 0.310 32 F C -0.585 175.363 175.800 0.246 0.000 1.102 32 F CA -0.910 57.171 58.000 0.136 0.000 0.952 32 F CB 1.576 40.443 39.000 -0.223 0.000 1.326 32 F HN 0.365 nan 8.300 nan 0.000 0.456 33 S N 1.502 117.413 115.700 0.351 0.000 2.648 33 S HA 0.950 5.423 4.470 0.006 0.000 0.305 33 S C -1.110 173.727 174.600 0.396 0.000 1.094 33 S CA -0.623 57.718 58.200 0.235 0.000 0.983 33 S CB 2.141 65.528 63.200 0.312 0.000 1.101 33 S HN 1.308 nan 8.310 nan 0.000 0.514 34 F N -1.761 118.262 119.950 0.121 0.000 2.713 34 F HA 0.810 5.340 4.527 0.005 0.000 0.311 34 F C -1.024 174.848 175.800 0.120 0.000 1.141 34 F CA -1.374 56.710 58.000 0.139 0.000 0.939 34 F CB 1.305 40.409 39.000 0.172 0.000 1.325 34 F HN 0.610 nan 8.300 nan 0.000 0.453 35 R N 1.372 122.004 120.500 0.219 0.000 2.750 35 R HA 0.846 5.190 4.340 0.006 0.000 0.281 35 R C -1.257 175.170 176.300 0.211 0.000 0.972 35 R CA -1.186 54.965 56.100 0.085 0.000 0.912 35 R CB 2.646 32.975 30.300 0.049 0.000 1.187 35 R HN 0.796 nan 8.270 nan 0.000 0.464 36 V N -2.073 117.935 119.914 0.155 0.000 3.102 36 V HA 0.620 4.744 4.120 0.006 0.000 0.312 36 V C 0.194 176.346 176.094 0.097 0.000 1.135 36 V CA -1.012 61.395 62.300 0.177 0.000 1.022 36 V CB 1.840 33.823 31.823 0.266 0.000 1.056 36 V HN 0.916 nan 8.190 nan 0.000 0.436 37 T N 0.302 114.910 114.554 0.089 0.000 2.903 37 T HA 0.299 4.652 4.350 0.006 0.000 0.314 37 T C 0.062 174.798 174.700 0.060 0.000 1.078 37 T CA -0.250 61.889 62.100 0.064 0.000 1.114 37 T CB 0.471 69.374 68.868 0.058 0.000 0.987 37 T HN 1.025 nan 8.240 nan 0.000 0.548 38 R N 2.409 122.938 120.500 0.048 0.000 2.346 38 R HA 0.372 4.715 4.340 0.006 0.000 0.311 38 R C -2.644 173.687 176.300 0.051 0.000 0.983 38 R CA -2.313 53.815 56.100 0.047 0.000 0.880 38 R CB 0.666 30.997 30.300 0.051 0.000 1.100 38 R HN 0.488 nan 8.270 nan 0.000 0.453 39 P HA -0.052 nan 4.420 nan 0.000 0.264 39 P C 0.231 177.562 177.300 0.051 0.000 1.193 39 P CA -0.038 63.090 63.100 0.046 0.000 0.763 39 P CB 0.769 32.494 31.700 0.042 0.000 0.810 40 Q N 2.509 122.336 119.800 0.045 0.000 2.234 40 Q HA -0.157 4.186 4.340 0.006 0.000 0.206 40 Q C 0.882 176.910 176.000 0.046 0.000 0.980 40 Q CA 2.556 58.385 55.803 0.044 0.000 0.869 40 Q CB -1.708 27.052 28.738 0.037 0.000 0.912 40 Q HN 0.534 nan 8.270 nan 0.000 0.436 41 T N -2.236 112.345 114.554 0.044 0.000 3.086 41 T HA 0.295 4.648 4.350 0.006 0.000 0.250 41 T C 0.953 175.686 174.700 0.056 0.000 1.074 41 T CA -0.542 61.584 62.100 0.044 0.000 0.988 41 T CB -0.026 68.863 68.868 0.034 0.000 0.988 41 T HN 0.177 nan 8.240 nan 0.000 0.530 42 L N 3.158 124.423 121.223 0.070 0.000 2.584 42 L HA 0.193 4.536 4.340 0.006 0.000 0.272 42 L C -0.212 176.743 176.870 0.142 0.000 1.195 42 L CA 0.169 55.070 54.840 0.102 0.000 0.920 42 L CB 0.200 42.324 42.059 0.108 0.000 1.173 42 L HN 0.251 nan 8.230 nan 0.000 0.489 43 R N 6.419 127.005 120.500 0.143 0.000 2.561 43 R HA 0.573 4.916 4.340 0.006 0.000 0.297 43 R C -1.044 175.383 176.300 0.211 0.000 0.969 43 R CA -0.549 55.628 56.100 0.127 0.000 0.879 43 R CB 2.051 32.384 30.300 0.055 0.000 1.178 43 R HN 0.518 nan 8.270 nan 0.000 0.445 44 F N -1.207 118.732 119.950 -0.018 0.000 2.686 44 F HA 0.623 5.153 4.527 0.005 0.000 0.311 44 F C -1.090 174.697 175.800 -0.022 0.000 1.128 44 F CA -1.410 56.572 58.000 -0.030 0.000 0.946 44 F CB 1.518 40.492 39.000 -0.044 0.000 1.336 44 F HN 0.217 nan 8.300 nan 0.000 0.457 45 R N 1.311 121.827 120.500 0.027 0.000 2.393 45 R HA 0.521 4.865 4.340 0.006 0.000 0.310 45 R C -0.692 175.640 176.300 0.053 0.000 0.968 45 R CA -1.085 54.973 56.100 -0.071 0.000 0.867 45 R CB 1.838 32.147 30.300 0.014 0.000 1.124 45 R HN 0.786 nan 8.270 nan 0.000 0.450 46 S N 1.200 116.853 115.700 -0.078 0.000 2.626 46 S HA 0.144 4.617 4.470 0.006 0.000 0.303 46 S C 1.251 175.898 174.600 0.080 0.000 1.256 46 S CA 1.103 59.330 58.200 0.046 0.000 1.069 46 S CB 0.684 63.874 63.200 -0.016 0.000 0.807 46 S HN 0.989 nan 8.310 nan 0.000 0.500 47 G N 2.817 111.665 108.800 0.080 0.000 2.253 47 G HA2 -0.166 3.797 3.960 0.006 0.000 0.209 47 G HA3 -0.166 3.797 3.960 0.006 0.000 0.209 47 G C -0.182 174.750 174.900 0.055 0.000 0.997 47 G CA -0.387 44.716 45.100 0.005 0.000 0.640 47 G HN 0.619 nan 8.290 nan 0.000 0.496 48 E N 0.073 120.344 120.200 0.118 0.000 2.374 48 E HA 0.562 4.916 4.350 0.006 0.000 0.260 48 E C 0.081 176.725 176.600 0.073 0.000 1.101 48 E CA -0.201 56.242 56.400 0.072 0.000 0.907 48 E CB 0.565 30.305 29.700 0.067 0.000 1.014 48 E HN 0.531 nan 8.360 nan 0.000 0.427 49 F N -0.598 119.345 119.950 -0.012 0.000 2.575 49 F HA 0.691 5.221 4.527 0.006 0.000 0.330 49 F C -0.627 175.173 175.800 -0.000 0.000 1.056 49 F CA -1.114 56.882 58.000 -0.007 0.000 0.964 49 F CB 0.704 39.704 39.000 -0.001 0.000 1.258 49 F HN 0.187 nan 8.300 nan 0.000 0.484 50 V N -0.208 119.852 119.914 0.243 0.000 3.141 50 V HA 0.584 4.707 4.120 0.006 0.000 0.312 50 V C -0.641 175.596 176.094 0.239 0.000 1.157 50 V CA -1.314 61.070 62.300 0.139 0.000 1.041 50 V CB 1.960 33.813 31.823 0.049 0.000 1.071 50 V HN 0.901 nan 8.190 nan 0.000 0.441 51 M N 3.471 123.158 119.600 0.145 0.000 2.146 51 M HA 0.588 5.071 4.480 0.006 0.000 0.357 51 M C -0.313 176.002 176.300 0.026 0.000 1.261 51 M CA -0.041 55.326 55.300 0.112 0.000 1.106 51 M CB 0.361 33.014 32.600 0.088 0.000 1.612 51 M HN 0.887 nan 8.290 nan 0.000 0.470 52 I N -0.443 120.114 120.570 -0.020 0.000 3.067 52 I HA 1.106 5.280 4.170 0.006 0.000 0.312 52 I C 0.019 176.092 176.117 -0.073 0.000 1.073 52 I CA -0.730 60.494 61.300 -0.127 0.000 1.016 52 I CB 2.619 40.383 38.000 -0.394 0.000 1.227 52 I HN 0.643 nan 8.210 nan 0.000 0.456 53 G N 2.022 110.769 108.800 -0.088 0.000 2.495 53 G HA2 0.587 4.551 3.960 0.006 0.000 0.294 53 G HA3 0.587 4.551 3.960 0.006 0.000 0.294 53 G C -1.916 172.949 174.900 -0.060 0.000 1.397 53 G CA -0.868 44.200 45.100 -0.054 0.000 0.790 53 G HN 0.687 nan 8.290 nan 0.000 0.486 54 L N -0.639 120.559 121.223 -0.042 0.000 2.341 54 L HA 0.598 4.942 4.340 0.006 0.000 0.254 54 L C -0.344 176.512 176.870 -0.024 0.000 1.040 54 L CA -1.043 53.773 54.840 -0.040 0.000 0.837 54 L CB 2.279 44.309 42.059 -0.048 0.000 1.425 54 L HN 0.362 nan 8.230 nan 0.000 0.414 55 L N 1.032 122.242 121.223 -0.021 0.000 2.371 55 L HA 0.232 4.575 4.340 0.006 0.000 0.272 55 L C -0.253 176.609 176.870 -0.013 0.000 1.124 55 L CA -0.613 54.218 54.840 -0.014 0.000 0.816 55 L CB 0.881 42.932 42.059 -0.013 0.000 1.129 55 L HN 0.633 nan 8.230 nan 0.000 0.448 56 D N 0.314 120.709 120.400 -0.009 0.000 2.440 56 D HA -0.006 4.638 4.640 0.006 0.000 0.269 56 D C 0.397 176.692 176.300 -0.008 0.000 1.249 56 D CA -0.463 53.533 54.000 -0.007 0.000 1.055 56 D CB 0.520 41.317 40.800 -0.004 0.000 1.104 56 D HN 0.377 nan 8.370 nan 0.000 0.561 57 D N -1.294 119.102 120.400 -0.008 0.000 2.350 57 D HA -0.088 4.555 4.640 0.006 0.000 0.216 57 D C 0.485 176.780 176.300 -0.008 0.000 0.968 57 D CA 0.789 54.783 54.000 -0.009 0.000 0.894 57 D CB -0.371 40.424 40.800 -0.008 0.000 0.909 57 D HN 0.476 nan 8.370 nan 0.000 0.520 58 N N -0.671 118.025 118.700 -0.006 0.000 2.236 58 N HA 0.209 4.952 4.740 0.006 0.000 0.196 58 N C 1.046 176.553 175.510 -0.005 0.000 1.114 58 N CA 0.280 53.327 53.050 -0.005 0.000 0.859 58 N CB 1.214 39.699 38.487 -0.004 0.000 0.982 58 N HN 0.058 nan 8.380 nan 0.000 0.493 59 G N 0.985 109.781 108.800 -0.006 0.000 2.143 59 G HA2 -0.268 3.695 3.960 0.006 0.000 0.249 59 G HA3 -0.268 3.695 3.960 0.006 0.000 0.249 59 G C -0.186 174.711 174.900 -0.004 0.000 0.981 59 G CA -0.049 45.047 45.100 -0.006 0.000 0.665 59 G HN 0.141 nan 8.290 nan 0.000 0.528 60 K N 0.788 121.186 120.400 -0.003 0.000 2.143 60 K HA 0.449 4.773 4.320 0.006 0.000 0.272 60 K C -2.607 173.991 176.600 -0.002 0.000 1.001 60 K CA -1.903 54.383 56.287 -0.002 0.000 0.915 60 K CB 1.617 34.117 32.500 -0.000 0.000 1.047 60 K HN 0.044 nan 8.250 nan 0.000 0.458 61 P HA 0.199 nan 4.420 nan 0.000 0.271 61 P C -0.410 176.890 177.300 0.001 0.000 1.216 61 P CA -0.028 63.071 63.100 -0.002 0.000 0.776 61 P CB 0.410 32.110 31.700 0.001 0.000 0.881 62 I N 3.560 124.130 120.570 -0.000 0.000 2.359 62 I HA 0.299 4.473 4.170 0.006 0.000 0.284 62 I C 0.047 176.170 176.117 0.010 0.000 1.018 62 I CA -0.355 60.948 61.300 0.005 0.000 1.173 62 I CB 0.540 38.542 38.000 0.004 0.000 1.326 62 I HN 0.067 nan 8.210 nan 0.000 0.462 63 M N 6.175 125.786 119.600 0.018 0.000 2.404 63 M HA 0.594 5.077 4.480 0.006 0.000 0.338 63 M C -0.399 175.928 176.300 0.045 0.000 1.150 63 M CA -0.545 54.771 55.300 0.028 0.000 1.016 63 M CB 1.767 34.384 32.600 0.028 0.000 1.672 63 M HN 0.401 nan 8.290 nan 0.000 0.448 64 R N 0.933 121.478 120.500 0.075 0.000 2.651 64 R HA 0.700 5.044 4.340 0.006 0.000 0.278 64 R C -1.014 175.369 176.300 0.138 0.000 1.010 64 R CA -0.801 55.356 56.100 0.094 0.000 0.896 64 R CB 1.845 32.235 30.300 0.149 0.000 1.211 64 R HN 0.846 nan 8.270 nan 0.000 0.456 65 A N 2.506 125.351 122.820 0.041 0.000 2.440 65 A HA 0.488 4.811 4.320 0.006 0.000 0.251 65 A C -1.085 176.478 177.584 -0.036 0.000 1.089 65 A CA 0.338 52.396 52.037 0.035 0.000 0.779 65 A CB 0.083 18.945 19.000 -0.231 0.000 1.022 65 A HN 0.562 nan 8.150 nan 0.000 0.492 66 Y N 0.850 121.155 120.300 0.007 0.000 2.421 66 Y HA 0.325 4.878 4.550 0.005 0.000 0.339 66 Y C 0.521 176.529 175.900 0.181 0.000 0.996 66 Y CA -0.247 57.865 58.100 0.021 0.000 1.046 66 Y CB 2.243 40.641 38.460 -0.102 0.000 1.226 66 Y HN 0.692 nan 8.280 nan 0.000 0.445 67 S N 3.877 119.704 115.700 0.212 0.000 2.560 67 S HA 0.297 4.771 4.470 0.006 0.000 0.284 67 S C -0.032 174.671 174.600 0.172 0.000 1.327 67 S CA -0.344 57.960 58.200 0.172 0.000 1.055 67 S CB 0.131 63.332 63.200 0.002 0.000 0.868 67 S HN 0.417 nan 8.310 nan 0.000 0.506 68 I N 2.474 123.031 120.570 -0.020 0.000 2.396 68 I HA 0.153 4.326 4.170 0.006 0.000 0.289 68 I C 1.118 177.079 176.117 -0.259 0.000 1.056 68 I CA -0.238 60.854 61.300 -0.347 0.000 1.365 68 I CB 0.911 38.530 38.000 -0.635 0.000 1.407 68 I HN 0.818 nan 8.210 nan 0.000 0.509 69 A N 4.583 127.203 122.820 -0.333 0.000 2.178 69 A HA 0.075 4.398 4.320 0.006 0.000 0.211 69 A C 1.018 178.493 177.584 -0.180 0.000 1.157 69 A CA 0.148 52.073 52.037 -0.186 0.000 0.780 69 A CB -0.202 18.732 19.000 -0.110 0.000 0.828 69 A HN 0.695 nan 8.150 nan 0.000 0.476 70 S N 0.942 116.490 115.700 -0.253 0.000 2.585 70 S HA 0.576 5.050 4.470 0.006 0.000 0.277 70 S C -2.767 171.733 174.600 -0.166 0.000 1.241 70 S CA -1.713 56.341 58.200 -0.243 0.000 1.041 70 S CB 1.354 64.378 63.200 -0.293 0.000 0.987 70 S HN 0.217 nan 8.310 nan 0.000 0.512 71 P HA 0.203 nan 4.420 nan 0.000 0.274 71 P C 0.663 177.671 177.300 -0.487 0.000 1.237 71 P CA -0.321 62.549 63.100 -0.384 0.000 0.793 71 P CB 0.660 32.022 31.700 -0.563 0.000 0.977 72 A N 2.811 125.291 122.820 -0.565 0.000 2.032 72 A HA -0.165 4.159 4.320 0.006 0.000 0.221 72 A C 1.950 179.302 177.584 -0.387 0.000 1.165 72 A CA 1.513 53.017 52.037 -0.889 0.000 0.645 72 A CB -1.621 16.881 19.000 -0.831 0.000 0.807 72 A HN 0.836 nan 8.150 nan 0.000 0.453 73 W N -0.310 120.903 121.300 -0.145 0.000 2.678 73 W HA 0.106 4.769 4.660 0.005 0.000 0.256 73 W C -0.219 176.290 176.519 -0.017 0.000 1.280 73 W CA 0.241 57.545 57.345 -0.067 0.000 1.345 73 W CB -0.710 28.725 29.460 -0.041 0.000 1.118 73 W HN 0.212 nan 8.180 nan 0.000 0.629 74 D N 2.463 122.553 120.400 -0.517 0.000 2.390 74 D HA -0.017 4.626 4.640 0.006 0.000 0.249 74 D C 0.777 177.039 176.300 -0.064 0.000 1.144 74 D CA 0.375 54.118 54.000 -0.428 0.000 0.880 74 D CB 1.274 41.628 40.800 -0.744 0.000 1.182 74 D HN 0.131 nan 8.370 nan 0.000 0.451 75 E N 1.831 122.062 120.200 0.051 0.000 2.427 75 E HA -0.022 4.331 4.350 0.006 0.000 0.196 75 E C 0.014 176.634 176.600 0.033 0.000 1.028 75 E CA 0.519 56.959 56.400 0.067 0.000 0.864 75 E CB 0.477 30.233 29.700 0.095 0.000 0.813 75 E HN 0.534 nan 8.360 nan 0.000 0.514 76 E N 0.136 120.333 120.200 -0.005 0.000 2.281 76 E HA 0.438 4.791 4.350 0.006 0.000 0.262 76 E C -0.792 175.750 176.600 -0.097 0.000 0.933 76 E CA -0.672 55.715 56.400 -0.023 0.000 0.809 76 E CB 1.963 31.660 29.700 -0.006 0.000 1.242 76 E HN -0.045 nan 8.360 nan 0.000 0.418 77 L N 1.512 122.654 121.223 -0.134 0.000 2.296 77 L HA 0.400 4.743 4.340 0.006 0.000 0.286 77 L C -0.081 176.498 176.870 -0.485 0.000 1.023 77 L CA -0.379 54.262 54.840 -0.332 0.000 0.812 77 L CB 1.372 43.239 42.059 -0.321 0.000 1.223 77 L HN 0.502 nan 8.230 nan 0.000 0.421 78 E N 2.254 122.068 120.200 -0.643 0.000 2.202 78 E HA 0.620 4.974 4.350 0.006 0.000 0.272 78 E C -1.635 174.320 176.600 -1.075 0.000 0.951 78 E CA -0.575 55.458 56.400 -0.611 0.000 0.813 78 E CB 1.355 30.877 29.700 -0.297 0.000 1.151 78 E HN 0.291 nan 8.360 nan 0.000 0.398 79 F N 2.286 121.888 119.950 -0.578 0.000 2.565 79 F HA 0.334 4.864 4.527 0.005 0.000 0.313 79 F C -1.076 174.458 175.800 -0.442 0.000 1.091 79 F CA -0.841 56.806 58.000 -0.589 0.000 0.915 79 F CB 1.353 39.741 39.000 -1.020 0.000 1.208 79 F HN 0.385 nan 8.300 nan 0.000 0.453 80 Y N 1.971 122.140 120.300 -0.219 0.000 2.328 80 Y HA 0.629 5.182 4.550 0.005 0.000 0.333 80 Y C -0.639 175.146 175.900 -0.191 0.000 0.958 80 Y CA -0.989 56.881 58.100 -0.383 0.000 1.167 80 Y CB 1.508 39.639 38.460 -0.548 0.000 1.151 80 Y HN 0.518 nan 8.280 nan 0.000 0.470 81 S N 6.507 121.849 115.700 -0.596 0.000 2.526 81 S HA 0.584 5.058 4.470 0.006 0.000 0.293 81 S C -0.957 173.327 174.600 -0.527 0.000 1.092 81 S CA -0.671 57.255 58.200 -0.458 0.000 0.980 81 S CB 0.757 63.600 63.200 -0.595 0.000 1.048 81 S HN 0.688 nan 8.310 nan 0.000 0.483 82 I N 3.416 123.810 120.570 -0.293 0.000 3.004 82 I HA 0.337 4.511 4.170 0.006 0.000 0.287 82 I C -0.366 175.781 176.117 0.050 0.000 1.144 82 I CA 0.371 61.571 61.300 -0.167 0.000 1.353 82 I CB 0.534 38.412 38.000 -0.204 0.000 1.417 82 I HN 0.637 nan 8.210 nan 0.000 0.602 83 K N 5.492 125.939 120.400 0.078 0.000 2.507 83 K HA 0.475 4.798 4.320 0.006 0.000 0.253 83 K C -1.464 175.142 176.600 0.010 0.000 0.969 83 K CA -0.662 55.691 56.287 0.110 0.000 0.908 83 K CB 1.570 34.141 32.500 0.117 0.000 1.127 83 K HN 0.290 nan 8.250 nan 0.000 0.437 84 V N 4.865 124.775 119.914 -0.007 0.000 2.383 84 V HA 0.228 4.352 4.120 0.006 0.000 0.275 84 V C -1.999 174.080 176.094 -0.025 0.000 1.036 84 V CA -2.121 60.157 62.300 -0.036 0.000 0.889 84 V CB 0.822 32.615 31.823 -0.051 0.000 0.985 84 V HN 0.629 nan 8.190 nan 0.000 0.459 85 P HA 0.190 nan 4.420 nan 0.000 0.271 85 P C -0.072 177.218 177.300 -0.016 0.000 1.226 85 P CA 0.306 63.395 63.100 -0.018 0.000 0.765 85 P CB 0.475 32.165 31.700 -0.015 0.000 0.835 86 D N 0.172 120.567 120.400 -0.009 0.000 3.046 86 D HA -0.126 4.517 4.640 0.006 0.000 0.210 86 D C 0.712 177.006 176.300 -0.010 0.000 1.124 86 D CA 1.548 55.543 54.000 -0.008 0.000 0.986 86 D CB -1.653 39.142 40.800 -0.008 0.000 1.118 86 D HN 0.625 nan 8.370 nan 0.000 0.416 87 G N 0.939 109.731 108.800 -0.013 0.000 2.354 87 G HA2 0.341 4.304 3.960 0.006 0.000 0.266 87 G HA3 0.341 4.304 3.960 0.006 0.000 0.266 87 G C -1.244 173.655 174.900 -0.001 0.000 1.242 87 G CA -0.811 44.283 45.100 -0.010 0.000 0.923 87 G HN -0.040 nan 8.290 nan 0.000 0.476 88 P HA -0.179 nan 4.420 nan 0.000 0.216 88 P C 1.921 179.226 177.300 0.008 0.000 1.157 88 P CA 0.487 63.589 63.100 0.004 0.000 0.880 88 P CB 0.275 31.977 31.700 0.004 0.000 0.791 89 L N -0.802 120.433 121.223 0.019 0.000 2.084 89 L HA -0.036 4.308 4.340 0.006 0.000 0.202 89 L C 2.195 179.084 176.870 0.031 0.000 1.074 89 L CA 2.572 57.429 54.840 0.028 0.000 0.757 89 L CB -1.758 40.339 42.059 0.062 0.000 0.918 89 L HN 0.022 nan 8.230 nan 0.000 0.444 90 T N -3.261 111.325 114.554 0.053 0.000 3.023 90 T HA -0.079 4.274 4.350 0.006 0.000 0.266 90 T C 1.997 176.694 174.700 -0.005 0.000 1.093 90 T CA 0.935 63.082 62.100 0.079 0.000 1.129 90 T CB -0.879 68.072 68.868 0.139 0.000 0.899 90 T HN 0.499 nan 8.240 nan 0.000 0.491 91 S N 1.989 117.678 115.700 -0.017 0.000 2.400 91 S HA -0.138 4.335 4.470 0.006 0.000 0.232 91 S C 2.168 176.740 174.600 -0.047 0.000 1.025 91 S CA 0.698 58.875 58.200 -0.039 0.000 0.993 91 S CB -0.445 62.753 63.200 -0.003 0.000 0.808 91 S HN 0.611 nan 8.310 nan 0.000 0.478 92 R N -0.107 120.377 120.500 -0.027 0.000 2.075 92 R HA 0.329 4.672 4.340 0.006 0.000 0.220 92 R C 2.316 178.561 176.300 -0.091 0.000 1.118 92 R CA 0.749 56.843 56.100 -0.011 0.000 0.986 92 R CB -0.574 29.720 30.300 -0.010 0.000 0.884 92 R HN 0.327 nan 8.270 nan 0.000 0.439 93 L N 2.296 123.458 121.223 -0.101 0.000 2.131 93 L HA -0.176 4.167 4.340 0.006 0.000 0.210 93 L C 2.393 179.051 176.870 -0.353 0.000 1.092 93 L CA 1.676 56.431 54.840 -0.141 0.000 0.759 93 L CB -0.444 41.614 42.059 -0.001 0.000 0.903 93 L HN 0.216 nan 8.230 nan 0.000 0.435 94 Q N -2.046 117.445 119.800 -0.513 0.000 2.297 94 Q HA -0.234 4.109 4.340 0.006 0.000 0.208 94 Q C 0.996 176.530 176.000 -0.777 0.000 0.981 94 Q CA 1.767 56.951 55.803 -1.032 0.000 0.876 94 Q CB -0.570 27.725 28.738 -0.737 0.000 0.921 94 Q HN 0.566 nan 8.270 nan 0.000 0.446 95 H N -0.179 118.711 119.070 -0.300 0.000 2.529 95 H HA 0.308 4.867 4.556 0.005 0.000 0.277 95 H C 0.345 175.565 175.328 -0.179 0.000 1.004 95 H CA -0.430 55.498 56.048 -0.199 0.000 1.167 95 H CB 0.128 29.803 29.762 -0.144 0.000 1.445 95 H HN 0.281 nan 8.280 nan 0.000 0.554 96 I N 1.690 122.161 120.570 -0.166 0.000 2.754 96 I HA -0.008 4.166 4.170 0.006 0.000 0.285 96 I C -0.143 175.919 176.117 -0.092 0.000 1.166 96 I CA 0.175 61.386 61.300 -0.148 0.000 1.417 96 I CB 0.480 38.322 38.000 -0.263 0.000 1.382 96 I HN -0.097 nan 8.210 nan 0.000 0.588 97 K N 4.382 124.748 120.400 -0.057 0.000 2.340 97 K HA 0.471 4.794 4.320 0.006 0.000 0.244 97 K C -1.183 175.413 176.600 -0.007 0.000 0.973 97 K CA -0.564 55.711 56.287 -0.019 0.000 0.828 97 K CB 2.007 34.499 32.500 -0.014 0.000 1.226 97 K HN 0.304 nan 8.250 nan 0.000 0.437 98 V N 2.228 122.152 119.914 0.017 0.000 2.720 98 V HA 0.131 4.254 4.120 0.006 0.000 0.307 98 V C 1.495 177.600 176.094 0.018 0.000 1.071 98 V CA 2.104 64.422 62.300 0.030 0.000 1.199 98 V CB 0.298 32.143 31.823 0.037 0.000 0.900 98 V HN 0.991 nan 8.190 nan 0.000 0.494 99 G N 3.285 112.099 108.800 0.023 0.000 2.241 99 G HA2 -0.208 3.756 3.960 0.006 0.000 0.244 99 G HA3 -0.208 3.756 3.960 0.006 0.000 0.244 99 G C 0.155 175.059 174.900 0.007 0.000 0.998 99 G CA 0.276 45.386 45.100 0.016 0.000 0.621 99 G HN 0.668 nan 8.290 nan 0.000 0.519 100 E N 0.388 120.586 120.200 -0.003 0.000 2.342 100 E HA 0.572 4.925 4.350 0.006 0.000 0.257 100 E C 0.257 176.850 176.600 -0.012 0.000 1.150 100 E CA -0.193 56.197 56.400 -0.016 0.000 0.926 100 E CB 0.510 30.189 29.700 -0.035 0.000 1.074 100 E HN 0.474 nan 8.360 nan 0.000 0.449 101 Q N 0.688 120.476 119.800 -0.020 0.000 2.387 101 Q HA 0.541 4.885 4.340 0.006 0.000 0.273 101 Q C -0.615 175.366 176.000 -0.031 0.000 1.089 101 Q CA -0.693 55.104 55.803 -0.010 0.000 0.824 101 Q CB 2.274 31.011 28.738 -0.002 0.000 1.367 101 Q HN 0.476 nan 8.270 nan 0.000 0.443 102 I N -2.155 118.404 120.570 -0.017 0.000 2.846 102 I HA 0.581 4.754 4.170 0.006 0.000 0.307 102 I C -0.665 175.439 176.117 -0.021 0.000 1.053 102 I CA -1.282 59.995 61.300 -0.040 0.000 1.050 102 I CB 1.419 39.387 38.000 -0.054 0.000 1.239 102 I HN 0.491 nan 8.210 nan 0.000 0.439 103 I N 3.927 124.476 120.570 -0.034 0.000 2.474 103 I HA 0.345 4.518 4.170 0.006 0.000 0.287 103 I C -0.576 175.523 176.117 -0.029 0.000 1.048 103 I CA -0.204 61.083 61.300 -0.022 0.000 1.383 103 I CB 1.350 39.338 38.000 -0.021 0.000 1.412 103 I HN 0.452 nan 8.210 nan 0.000 0.531 104 L N 6.568 127.786 121.223 -0.007 0.000 2.482 104 L HA 0.434 4.778 4.340 0.006 0.000 0.269 104 L C -0.777 176.099 176.870 0.010 0.000 0.967 104 L CA -0.627 54.211 54.840 -0.003 0.000 0.851 104 L CB 0.950 43.026 42.059 0.030 0.000 1.242 104 L HN 0.480 nan 8.230 nan 0.000 0.404 105 R N 5.656 126.161 120.500 0.009 0.000 2.242 105 R HA 0.307 4.650 4.340 0.006 0.000 0.334 105 R C -2.278 174.027 176.300 0.008 0.000 1.071 105 R CA -1.969 54.138 56.100 0.012 0.000 0.922 105 R CB 0.517 30.826 30.300 0.016 0.000 1.023 105 R HN 0.384 nan 8.270 nan 0.000 0.458 106 P HA 0.129 nan 4.420 nan 0.000 0.218 106 P C -0.649 176.650 177.300 -0.002 0.000 1.793 106 P CA -0.142 62.961 63.100 0.005 0.000 0.941 106 P CB 0.277 31.988 31.700 0.019 0.000 1.919 107 K N 2.120 122.508 120.400 -0.021 0.000 2.753 107 K HA 0.319 4.642 4.320 0.006 0.000 0.185 107 K C -2.625 173.922 176.600 -0.088 0.000 1.071 107 K CA -1.581 54.685 56.287 -0.036 0.000 0.999 107 K CB 1.862 34.345 32.500 -0.028 0.000 1.244 107 K HN 0.252 nan 8.250 nan 0.000 0.594 108 P HA 0.235 nan 4.420 nan 0.000 0.275 108 P C 0.021 177.187 177.300 -0.223 0.000 1.228 108 P CA -0.337 62.671 63.100 -0.153 0.000 0.786 108 P CB 1.255 32.936 31.700 -0.032 0.000 0.927 109 V N -2.157 117.485 119.914 -0.453 0.000 3.203 109 V HA 0.989 5.112 4.120 0.006 0.000 0.305 109 V C -0.309 175.453 176.094 -0.554 0.000 1.361 109 V CA -0.410 61.618 62.300 -0.453 0.000 1.066 109 V CB 1.263 32.802 31.823 -0.473 0.000 1.085 109 V HN 1.017 nan 8.190 nan 0.000 0.456 110 G N -0.567 108.089 108.800 -0.240 0.000 2.375 110 G HA2 0.330 4.294 3.960 0.006 0.000 0.663 110 G HA3 0.330 4.294 3.960 0.006 0.000 0.663 110 G C -0.097 174.851 174.900 0.080 0.000 1.391 110 G CA 0.307 45.432 45.100 0.042 0.000 0.949 110 G HN 1.740 nan 8.290 nan 0.000 0.646 111 T N 0.091 114.726 114.554 0.135 0.000 3.069 111 T HA 0.271 4.625 4.350 0.006 0.000 0.252 111 T C 1.392 176.167 174.700 0.126 0.000 1.053 111 T CA 0.214 62.380 62.100 0.110 0.000 0.964 111 T CB -0.404 68.528 68.868 0.105 0.000 1.005 111 T HN 0.464 nan 8.240 nan 0.000 0.532 112 L N 3.484 124.786 121.223 0.132 0.000 2.533 112 L HA 0.351 4.694 4.340 0.006 0.000 0.239 112 L C -0.236 176.708 176.870 0.123 0.000 1.376 112 L CA -0.541 54.382 54.840 0.138 0.000 1.240 112 L CB -0.606 41.496 42.059 0.073 0.000 1.487 112 L HN 0.147 nan 8.230 nan 0.000 0.419 113 V N -2.749 117.244 119.914 0.131 0.000 2.876 113 V HA 0.401 4.525 4.120 0.006 0.000 0.312 113 V C 1.038 177.219 176.094 0.145 0.000 1.085 113 V CA -0.806 61.566 62.300 0.119 0.000 0.945 113 V CB 2.313 34.189 31.823 0.088 0.000 1.017 113 V HN 0.257 nan 8.190 nan 0.000 0.428 114 I N 0.435 121.100 120.570 0.158 0.000 2.264 114 I HA -0.139 4.034 4.170 0.006 0.000 0.248 114 I C 1.881 178.097 176.117 0.165 0.000 1.111 114 I CA 1.726 63.147 61.300 0.201 0.000 1.382 114 I CB -0.174 37.963 38.000 0.229 0.000 1.060 114 I HN 0.768 nan 8.210 nan 0.000 0.418 115 D N 1.094 121.562 120.400 0.114 0.000 2.263 115 D HA -0.107 4.536 4.640 0.006 0.000 0.208 115 D C 1.949 178.297 176.300 0.080 0.000 0.971 115 D CA 1.188 55.238 54.000 0.083 0.000 0.867 115 D CB -0.021 40.814 40.800 0.058 0.000 0.929 115 D HN 0.371 nan 8.370 nan 0.000 0.492 116 A N -0.240 122.635 122.820 0.093 0.000 2.278 116 A HA 0.236 4.559 4.320 0.006 0.000 0.212 116 A C 0.678 178.315 177.584 0.087 0.000 1.213 116 A CA 0.050 52.135 52.037 0.080 0.000 0.840 116 A CB -0.061 18.989 19.000 0.083 0.000 0.866 116 A HN 0.120 nan 8.150 nan 0.000 0.489 117 L N -0.448 120.845 121.223 0.117 0.000 2.370 117 L HA 0.458 4.802 4.340 0.006 0.000 0.266 117 L C -0.401 176.543 176.870 0.123 0.000 1.002 117 L CA -0.931 53.989 54.840 0.133 0.000 0.818 117 L CB 1.949 44.128 42.059 0.200 0.000 1.325 117 L HN 0.089 nan 8.230 nan 0.000 0.418 118 L N 3.504 124.788 121.223 0.101 0.000 2.483 118 L HA 0.167 4.511 4.340 0.006 0.000 0.276 118 L C -1.810 175.123 176.870 0.105 0.000 1.213 118 L CA -1.455 53.433 54.840 0.080 0.000 0.843 118 L CB 0.160 42.255 42.059 0.060 0.000 1.107 118 L HN 0.332 nan 8.230 nan 0.000 0.487 119 P HA 0.123 nan 4.420 nan 0.000 0.267 119 P C -0.299 176.995 177.300 -0.009 0.000 1.200 119 P CA 0.020 63.091 63.100 -0.048 0.000 0.772 119 P CB 1.026 32.672 31.700 -0.091 0.000 0.855 120 G N 1.306 110.059 108.800 -0.077 0.000 2.731 120 G HA2 0.402 4.365 3.960 0.006 0.000 0.309 120 G HA3 0.402 4.365 3.960 0.006 0.000 0.309 120 G C -0.175 174.731 174.900 0.009 0.000 1.273 120 G CA -0.376 44.773 45.100 0.082 0.000 0.798 120 G HN 0.235 nan 8.290 nan 0.000 0.509 121 K N -0.728 119.774 120.400 0.169 0.000 2.387 121 K HA 0.367 4.690 4.320 0.006 0.000 0.197 121 K C 0.809 177.566 176.600 0.262 0.000 1.127 121 K CA 0.490 56.863 56.287 0.142 0.000 0.950 121 K CB 0.532 33.072 32.500 0.068 0.000 1.017 121 K HN 0.365 nan 8.250 nan 0.000 0.519 122 R N 0.229 120.889 120.500 0.267 0.000 2.686 122 R HA 0.456 4.800 4.340 0.006 0.000 0.283 122 R C -1.459 174.761 176.300 -0.134 0.000 0.978 122 R CA -1.053 55.068 56.100 0.035 0.000 0.897 122 R CB 1.862 32.118 30.300 -0.073 0.000 1.192 122 R HN -0.138 nan 8.270 nan 0.000 0.457 123 L N 2.453 123.342 121.223 -0.557 0.000 2.349 123 L HA 0.531 4.875 4.340 0.006 0.000 0.278 123 L C -1.784 174.622 176.870 -0.773 0.000 0.996 123 L CA -0.482 53.875 54.840 -0.805 0.000 0.825 123 L CB 1.137 42.318 42.059 -1.464 0.000 1.243 123 L HN 0.550 nan 8.230 nan 0.000 0.412 124 W N 5.182 126.158 121.300 -0.540 0.000 2.529 124 W HA 0.568 5.231 4.660 0.005 0.000 0.321 124 W C -0.888 175.385 176.519 -0.410 0.000 1.047 124 W CA -0.286 56.791 57.345 -0.447 0.000 1.216 124 W CB 1.253 30.577 29.460 -0.227 0.000 1.357 124 W HN 0.280 nan 8.180 nan 0.000 0.489 125 F N 4.163 123.993 119.950 -0.199 0.000 2.426 125 F HA 0.543 5.074 4.527 0.005 0.000 0.348 125 F C 0.004 175.593 175.800 -0.352 0.000 1.124 125 F CA -1.178 56.418 58.000 -0.673 0.000 1.008 125 F CB 0.909 39.224 39.000 -1.141 0.000 1.139 125 F HN -0.153 nan 8.300 nan 0.000 0.452 126 L N 4.439 125.658 121.223 -0.007 0.000 2.345 126 L HA 0.762 5.105 4.340 0.006 0.000 0.274 126 L C -0.490 176.657 176.870 0.462 0.000 0.999 126 L CA -0.565 54.432 54.840 0.261 0.000 0.849 126 L CB 1.473 43.665 42.059 0.221 0.000 1.220 126 L HN 0.698 nan 8.230 nan 0.000 0.422 127 A N 1.778 124.850 122.820 0.419 0.000 2.475 127 A HA 0.845 5.169 4.320 0.006 0.000 0.301 127 A C -0.748 176.903 177.584 0.112 0.000 1.059 127 A CA -0.531 51.693 52.037 0.310 0.000 0.710 127 A CB 2.305 21.549 19.000 0.406 0.000 1.288 127 A HN 0.425 nan 8.150 nan 0.000 0.408 128 T N 0.312 114.713 114.554 -0.256 0.000 2.876 128 T HA 0.620 4.974 4.350 0.006 0.000 0.289 128 T C 0.820 175.548 174.700 0.046 0.000 1.014 128 T CA 1.285 63.278 62.100 -0.178 0.000 0.986 128 T CB 0.812 69.320 68.868 -0.600 0.000 1.021 128 T HN 2.636 nan 8.240 nan 0.000 0.458 129 G N 3.203 112.097 108.800 0.157 0.000 2.611 129 G HA2 -0.361 3.602 3.960 0.006 0.000 0.301 129 G HA3 -0.361 3.602 3.960 0.006 0.000 0.301 129 G C 1.212 176.302 174.900 0.316 0.000 1.233 129 G CA 1.348 46.561 45.100 0.189 0.000 0.993 129 G HN 1.656 nan 8.290 nan 0.000 0.553 130 T N -0.746 113.893 114.554 0.143 0.000 3.163 130 T HA 0.279 4.632 4.350 0.006 0.000 0.260 130 T C 2.324 177.091 174.700 0.113 0.000 1.156 130 T CA 1.402 63.573 62.100 0.120 0.000 1.072 130 T CB -0.345 68.438 68.868 -0.142 0.000 0.937 130 T HN 1.782 nan 8.240 nan 0.000 0.528 131 G N 1.313 110.162 108.800 0.082 0.000 2.586 131 G HA2 -0.056 3.907 3.960 0.006 0.000 0.215 131 G HA3 -0.056 3.907 3.960 0.006 0.000 0.215 131 G C 1.250 176.138 174.900 -0.019 0.000 1.128 131 G CA 0.354 45.456 45.100 0.003 0.000 0.774 131 G HN 0.630 nan 8.290 nan 0.000 0.543 132 I N 0.381 120.945 120.570 -0.010 0.000 2.830 132 I HA 0.039 4.213 4.170 0.006 0.000 0.263 132 I C 2.885 178.928 176.117 -0.123 0.000 1.230 132 I CA 0.806 62.046 61.300 -0.101 0.000 1.480 132 I CB 0.009 37.696 38.000 -0.522 0.000 1.095 132 I HN 0.224 nan 8.210 nan 0.000 0.455 133 A N 2.637 125.422 122.820 -0.057 0.000 1.881 133 A HA -0.214 4.110 4.320 0.006 0.000 0.219 133 A C 0.016 177.474 177.584 -0.211 0.000 1.215 133 A CA 2.451 54.455 52.037 -0.055 0.000 0.648 133 A CB -2.344 16.670 19.000 0.024 0.000 0.832 133 A HN 0.417 nan 8.150 nan 0.000 0.455 134 P HA -0.110 nan 4.420 nan 0.000 0.222 134 P C 0.964 177.898 177.300 -0.610 0.000 1.147 134 P CA 1.012 63.798 63.100 -0.523 0.000 0.790 134 P CB -0.266 31.018 31.700 -0.693 0.000 0.780 135 F N -0.183 119.598 119.950 -0.281 0.000 2.698 135 F HA 0.246 4.777 4.527 0.005 0.000 0.295 135 F C 2.581 178.227 175.800 -0.257 0.000 1.124 135 F CA 0.138 57.871 58.000 -0.445 0.000 1.426 135 F CB -0.739 37.982 39.000 -0.465 0.000 1.120 135 F HN -0.109 nan 8.300 nan 0.000 0.583 136 A N -0.311 122.458 122.820 -0.086 0.000 1.933 136 A HA -0.203 4.120 4.320 0.006 0.000 0.218 136 A C 2.330 179.861 177.584 -0.088 0.000 1.175 136 A CA 2.079 54.050 52.037 -0.109 0.000 0.628 136 A CB -0.890 18.063 19.000 -0.079 0.000 0.814 136 A HN 0.326 nan 8.150 nan 0.000 0.444 137 S N -0.655 114.986 115.700 -0.099 0.000 2.345 137 S HA -0.016 4.457 4.470 0.006 0.000 0.219 137 S C 1.917 176.499 174.600 -0.031 0.000 1.031 137 S CA 1.202 59.356 58.200 -0.076 0.000 0.984 137 S CB -0.423 62.748 63.200 -0.050 0.000 0.874 137 S HN 0.469 nan 8.310 nan 0.000 0.451 138 L N 0.898 122.085 121.223 -0.059 0.000 2.141 138 L HA 0.014 4.358 4.340 0.006 0.000 0.209 138 L C 2.608 179.551 176.870 0.121 0.000 1.094 138 L CA 1.033 55.866 54.840 -0.012 0.000 0.763 138 L CB -0.357 41.590 42.059 -0.187 0.000 0.908 138 L HN 0.395 nan 8.230 nan 0.000 0.437 139 M N -0.973 118.716 119.600 0.148 0.000 2.460 139 M HA -0.138 4.346 4.480 0.006 0.000 0.263 139 M C 1.413 177.916 176.300 0.339 0.000 1.071 139 M CA 1.417 56.884 55.300 0.279 0.000 1.096 139 M CB -0.059 32.666 32.600 0.208 0.000 1.408 139 M HN 0.148 nan 8.290 nan 0.000 0.463 140 R N -0.213 120.433 120.500 0.244 0.000 2.507 140 R HA 0.109 4.452 4.340 0.006 0.000 0.298 140 R C -0.168 176.386 176.300 0.422 0.000 0.999 140 R CA -0.090 56.203 56.100 0.322 0.000 1.082 140 R CB 0.217 30.641 30.300 0.207 0.000 1.246 140 R HN 0.028 nan 8.270 nan 0.000 0.553 141 E N 1.500 121.895 120.200 0.325 0.000 2.115 141 E HA 0.189 4.542 4.350 0.006 0.000 0.282 141 E C -1.967 174.817 176.600 0.307 0.000 0.987 141 E CA -2.865 53.703 56.400 0.280 0.000 0.797 141 E CB 1.412 31.198 29.700 0.144 0.000 1.086 141 E HN -0.182 nan 8.360 nan 0.000 0.397 142 P HA -0.199 nan 4.420 nan 0.000 0.216 142 P C 0.759 178.188 177.300 0.214 0.000 1.150 142 P CA 1.175 64.434 63.100 0.265 0.000 0.843 142 P CB 0.316 32.100 31.700 0.140 0.000 0.787 143 E N -0.721 119.570 120.200 0.152 0.000 2.160 143 E HA -0.211 4.142 4.350 0.006 0.000 0.195 143 E C 1.951 178.631 176.600 0.133 0.000 0.991 143 E CA 1.143 57.615 56.400 0.119 0.000 0.810 143 E CB -0.387 29.375 29.700 0.104 0.000 0.742 143 E HN 0.122 nan 8.360 nan 0.000 0.466 144 A N 0.116 122.977 122.820 0.069 0.000 1.933 144 A HA -0.189 4.135 4.320 0.006 0.000 0.218 144 A C 1.655 179.163 177.584 -0.126 0.000 1.175 144 A CA 1.369 53.379 52.037 -0.045 0.000 0.628 144 A CB -0.612 18.207 19.000 -0.301 0.000 0.814 144 A HN 0.315 nan 8.150 nan 0.000 0.444 145 Y N -0.298 120.103 120.300 0.168 0.000 2.448 145 Y HA 0.083 4.637 4.550 0.005 0.000 0.289 145 Y C 2.258 178.205 175.900 0.078 0.000 1.114 145 Y CA 0.887 59.053 58.100 0.110 0.000 1.235 145 Y CB -0.213 38.287 38.460 0.067 0.000 1.045 145 Y HN 0.391 nan 8.280 nan 0.000 0.554 146 E N 0.256 120.562 120.200 0.176 0.000 2.152 146 E HA -0.102 4.252 4.350 0.006 0.000 0.192 146 E C 1.545 178.148 176.600 0.004 0.000 0.983 146 E CA 0.846 57.296 56.400 0.083 0.000 0.818 146 E CB 0.078 29.816 29.700 0.064 0.000 0.758 146 E HN 0.258 nan 8.360 nan 0.000 0.467 147 K N -0.282 120.099 120.400 -0.033 0.000 2.354 147 K HA 0.176 4.499 4.320 0.006 0.000 0.194 147 K C -0.116 176.123 176.600 -0.602 0.000 1.038 147 K CA 0.262 56.371 56.287 -0.296 0.000 1.052 147 K CB 0.669 32.953 32.500 -0.359 0.000 0.861 147 K HN -0.008 nan 8.250 nan 0.000 0.535 148 F N 0.228 120.161 119.950 -0.028 0.000 2.588 148 F HA 0.270 4.800 4.527 0.006 0.000 0.314 148 F C 0.940 176.722 175.800 -0.029 0.000 1.069 148 F CA -0.970 57.000 58.000 -0.049 0.000 0.931 148 F CB 1.642 40.578 39.000 -0.107 0.000 1.260 148 F HN -0.239 nan 8.300 nan 0.000 0.465 149 D N 0.409 120.895 120.400 0.142 0.000 2.354 149 D HA 0.026 4.669 4.640 0.006 0.000 0.209 149 D C -0.122 176.206 176.300 0.048 0.000 1.015 149 D CA 0.861 54.904 54.000 0.072 0.000 0.867 149 D CB 0.648 41.468 40.800 0.033 0.000 0.933 149 D HN 0.595 nan 8.370 nan 0.000 0.520 150 E N 0.027 120.240 120.200 0.022 0.000 2.388 150 E HA 0.304 4.657 4.350 0.006 0.000 0.289 150 E C -1.857 174.607 176.600 -0.227 0.000 0.944 150 E CA -0.446 55.900 56.400 -0.089 0.000 0.792 150 E CB 2.137 31.749 29.700 -0.146 0.000 1.239 150 E HN -0.310 nan 8.360 nan 0.000 0.412 151 V N 5.301 125.056 119.914 -0.264 0.000 2.483 151 V HA 0.459 4.583 4.120 0.006 0.000 0.297 151 V C -0.463 175.354 176.094 -0.461 0.000 1.027 151 V CA -0.805 61.206 62.300 -0.482 0.000 0.855 151 V CB 1.373 32.945 31.823 -0.418 0.000 0.995 151 V HN 0.573 nan 8.190 nan 0.000 0.424 152 I N 5.521 125.683 120.570 -0.680 0.000 2.339 152 I HA 0.471 4.645 4.170 0.006 0.000 0.290 152 I C -0.223 175.717 176.117 -0.296 0.000 0.994 152 I CA -0.637 60.336 61.300 -0.546 0.000 1.191 152 I CB 1.534 38.896 38.000 -1.063 0.000 1.343 152 I HN 0.671 nan 8.210 nan 0.000 0.458 153 M N 8.441 128.035 119.600 -0.010 0.000 2.036 153 M HA 0.457 4.940 4.480 0.006 0.000 0.337 153 M C -1.096 175.379 176.300 0.292 0.000 1.012 153 M CA 0.002 55.415 55.300 0.187 0.000 0.962 153 M CB 0.738 33.528 32.600 0.317 0.000 1.423 153 M HN 0.416 nan 8.290 nan 0.000 0.405 154 M N 4.243 124.013 119.600 0.283 0.000 2.113 154 M HA 0.316 4.800 4.480 0.006 0.000 0.352 154 M C -0.783 175.742 176.300 0.374 0.000 1.170 154 M CA -0.147 55.366 55.300 0.354 0.000 1.053 154 M CB 0.810 33.625 32.600 0.359 0.000 1.601 154 M HN 0.591 nan 8.290 nan 0.000 0.459 155 H N 2.100 121.293 119.070 0.205 0.000 2.823 155 H HA 0.688 5.247 4.556 0.006 0.000 0.332 155 H C -1.718 173.660 175.328 0.085 0.000 0.980 155 H CA -0.658 55.490 56.048 0.167 0.000 1.286 155 H CB 1.263 31.155 29.762 0.216 0.000 1.541 155 H HN 0.862 nan 8.280 nan 0.000 0.521 156 A N 4.634 127.459 122.820 0.009 0.000 2.331 156 A HA 0.613 4.936 4.320 0.006 0.000 0.320 156 A C -0.848 176.598 177.584 -0.231 0.000 1.138 156 A CA -0.418 51.557 52.037 -0.103 0.000 0.790 156 A CB 0.597 19.624 19.000 0.044 0.000 1.206 156 A HN 0.730 nan 8.150 nan 0.000 0.470 157 C N 0.620 119.762 119.300 -0.263 0.000 3.154 157 C HA 0.511 4.974 4.460 0.006 0.000 0.312 157 C C 1.815 176.725 174.990 -0.133 0.000 1.349 157 C CA -0.683 58.209 59.018 -0.209 0.000 1.518 157 C CB 1.904 29.480 27.740 -0.273 0.000 1.934 157 C HN 1.121 nan 8.230 nan 0.000 0.462 158 R N 0.230 120.677 120.500 -0.088 0.000 2.075 158 R HA -0.017 4.326 4.340 0.006 0.000 0.232 158 R C 0.805 177.060 176.300 -0.075 0.000 1.126 158 R CA 1.639 57.703 56.100 -0.060 0.000 0.963 158 R CB -0.193 30.086 30.300 -0.036 0.000 0.858 158 R HN 0.918 nan 8.270 nan 0.000 0.435 159 T N -3.906 110.591 114.554 -0.094 0.000 2.916 159 T HA 0.279 4.632 4.350 0.006 0.000 0.292 159 T C 1.150 175.747 174.700 -0.171 0.000 1.064 159 T CA -0.979 61.062 62.100 -0.098 0.000 1.011 159 T CB 2.114 70.955 68.868 -0.045 0.000 1.152 159 T HN -0.217 nan 8.240 nan 0.000 0.510 160 V N 1.404 121.202 119.914 -0.194 0.000 2.343 160 V HA -0.072 4.052 4.120 0.006 0.000 0.247 160 V C 3.110 179.117 176.094 -0.145 0.000 1.051 160 V CA 2.327 64.446 62.300 -0.302 0.000 1.036 160 V CB -1.482 30.215 31.823 -0.210 0.000 0.654 160 V HN 1.077 nan 8.190 nan 0.000 0.451 161 A N -0.312 122.487 122.820 -0.035 0.000 2.019 161 A HA -0.231 4.093 4.320 0.006 0.000 0.219 161 A C 2.113 179.743 177.584 0.076 0.000 1.164 161 A CA 1.705 53.775 52.037 0.055 0.000 0.644 161 A CB -0.445 18.608 19.000 0.089 0.000 0.805 161 A HN 0.645 nan 8.150 nan 0.000 0.449 162 E N -0.316 119.898 120.200 0.022 0.000 2.338 162 E HA -0.045 4.308 4.350 0.006 0.000 0.197 162 E C 1.370 178.003 176.600 0.056 0.000 1.007 162 E CA 0.581 57.013 56.400 0.054 0.000 0.849 162 E CB -0.187 29.511 29.700 -0.003 0.000 0.774 162 E HN 0.657 nan 8.360 nan 0.000 0.506 163 L N 0.422 121.624 121.223 -0.035 0.000 2.554 163 L HA -0.019 4.324 4.340 0.006 0.000 0.226 163 L C 2.227 179.123 176.870 0.043 0.000 1.137 163 L CA 0.234 55.078 54.840 0.008 0.000 0.863 163 L CB 0.025 42.019 42.059 -0.109 0.000 0.985 163 L HN 0.025 nan 8.230 nan 0.000 0.451 164 E N 0.455 120.660 120.200 0.008 0.000 2.072 164 E HA -0.279 4.075 4.350 0.006 0.000 0.191 164 E C 2.046 178.451 176.600 -0.325 0.000 0.985 164 E CA 1.450 57.833 56.400 -0.028 0.000 0.801 164 E CB -0.272 29.513 29.700 0.142 0.000 0.750 164 E HN 0.425 nan 8.360 nan 0.000 0.452 165 Y N 0.182 119.978 120.300 -0.840 0.000 2.081 165 Y HA -0.175 4.378 4.550 0.005 0.000 0.280 165 Y C 2.131 177.606 175.900 -0.708 0.000 1.163 165 Y CA 2.470 59.750 58.100 -1.366 0.000 1.135 165 Y CB -0.886 36.628 38.460 -1.576 0.000 0.970 165 Y HN 0.096 nan 8.280 nan 0.000 0.498 166 G N 0.082 108.560 108.800 -0.538 0.000 2.408 166 G HA2 -0.266 3.698 3.960 0.006 0.000 0.217 166 G HA3 -0.266 3.698 3.960 0.006 0.000 0.217 166 G C 1.830 176.489 174.900 -0.403 0.000 1.150 166 G CA 0.733 45.555 45.100 -0.465 0.000 0.776 166 G HN 0.410 nan 8.290 nan 0.000 0.542 167 R N 0.127 120.521 120.500 -0.178 0.000 2.091 167 R HA -0.091 4.252 4.340 0.006 0.000 0.238 167 R C 2.637 178.831 176.300 -0.176 0.000 1.136 167 R CA 1.719 57.766 56.100 -0.089 0.000 0.959 167 R CB -0.281 30.110 30.300 0.151 0.000 0.856 167 R HN 0.434 nan 8.270 nan 0.000 0.437 168 Q N 0.321 120.007 119.800 -0.190 0.000 2.172 168 Q HA -0.138 4.205 4.340 0.006 0.000 0.200 168 Q C 2.286 178.175 176.000 -0.184 0.000 0.964 168 Q CA 1.117 56.847 55.803 -0.120 0.000 0.855 168 Q CB -0.069 28.658 28.738 -0.020 0.000 0.918 168 Q HN 0.381 nan 8.270 nan 0.000 0.444 169 L N 0.267 121.283 121.223 -0.345 0.000 1.989 169 L HA -0.207 4.136 4.340 0.006 0.000 0.211 169 L C 2.208 178.932 176.870 -0.244 0.000 1.071 169 L CA 1.138 55.780 54.840 -0.330 0.000 0.749 169 L CB -0.221 41.529 42.059 -0.515 0.000 0.890 169 L HN 0.020 nan 8.230 nan 0.000 0.431 170 V N 0.002 119.717 119.914 -0.332 0.000 2.343 170 V HA -0.298 3.825 4.120 0.006 0.000 0.247 170 V C 2.469 178.463 176.094 -0.167 0.000 1.051 170 V CA 2.114 64.231 62.300 -0.305 0.000 1.036 170 V CB -0.545 30.895 31.823 -0.638 0.000 0.654 170 V HN 0.584 nan 8.190 nan 0.000 0.451 171 E N 0.319 120.439 120.200 -0.132 0.000 2.077 171 E HA -0.223 4.131 4.350 0.006 0.000 0.193 171 E C 2.238 178.815 176.600 -0.037 0.000 0.989 171 E CA 1.368 57.739 56.400 -0.047 0.000 0.800 171 E CB -0.264 29.429 29.700 -0.012 0.000 0.746 171 E HN 0.553 nan 8.360 nan 0.000 0.452 172 A N 0.996 123.788 122.820 -0.046 0.000 1.908 172 A HA -0.175 4.148 4.320 0.006 0.000 0.218 172 A C 2.204 179.772 177.584 -0.026 0.000 1.181 172 A CA 1.286 53.308 52.037 -0.024 0.000 0.627 172 A CB -0.668 18.320 19.000 -0.020 0.000 0.818 172 A HN 0.335 nan 8.150 nan 0.000 0.445 173 L N -1.203 119.995 121.223 -0.043 0.000 2.056 173 L HA -0.219 4.124 4.340 0.006 0.000 0.207 173 L C 2.858 179.697 176.870 -0.053 0.000 1.078 173 L CA 1.569 56.384 54.840 -0.042 0.000 0.749 173 L CB -0.454 41.579 42.059 -0.043 0.000 0.901 173 L HN 0.483 nan 8.230 nan 0.000 0.433 174 Q N -0.659 119.114 119.800 -0.045 0.000 2.245 174 Q HA -0.125 4.218 4.340 0.006 0.000 0.201 174 Q C 1.755 177.738 176.000 -0.028 0.000 0.955 174 Q CA 0.832 56.612 55.803 -0.037 0.000 0.870 174 Q CB 0.216 28.945 28.738 -0.015 0.000 0.945 174 Q HN 0.518 nan 8.270 nan 0.000 0.461 175 E N 0.760 120.947 120.200 -0.021 0.000 2.400 175 E HA -0.042 4.311 4.350 0.006 0.000 0.195 175 E C -0.229 176.361 176.600 -0.017 0.000 1.012 175 E CA -0.120 56.272 56.400 -0.013 0.000 0.875 175 E CB 0.279 29.976 29.700 -0.004 0.000 0.859 175 E HN 0.202 nan 8.360 nan 0.000 0.498 176 D N 1.108 121.494 120.400 -0.023 0.000 2.417 176 D HA -0.019 4.624 4.640 0.006 0.000 0.250 176 D C -1.686 174.593 176.300 -0.034 0.000 1.166 176 D CA -1.525 52.460 54.000 -0.026 0.000 0.881 176 D CB 1.234 42.017 40.800 -0.029 0.000 1.164 176 D HN -0.203 nan 8.370 nan 0.000 0.467 177 P HA -0.166 nan 4.420 nan 0.000 0.215 177 P C 1.331 178.606 177.300 -0.043 0.000 1.157 177 P CA 0.476 63.557 63.100 -0.032 0.000 0.874 177 P CB 0.095 31.780 31.700 -0.025 0.000 0.790 178 L N -0.910 120.283 121.223 -0.049 0.000 2.005 178 L HA -0.114 4.229 4.340 0.006 0.000 0.207 178 L C 2.126 178.949 176.870 -0.078 0.000 1.072 178 L CA 1.931 56.735 54.840 -0.061 0.000 0.744 178 L CB -1.332 40.687 42.059 -0.068 0.000 0.895 178 L HN -0.167 nan 8.230 nan 0.000 0.433 179 I N 0.239 120.758 120.570 -0.085 0.000 2.208 179 I HA -0.197 3.976 4.170 0.006 0.000 0.245 179 I C 2.634 178.675 176.117 -0.127 0.000 1.097 179 I CA 1.419 62.653 61.300 -0.111 0.000 1.363 179 I CB -2.356 35.587 38.000 -0.096 0.000 1.051 179 I HN 0.407 nan 8.210 nan 0.000 0.413 180 G N 0.831 109.574 108.800 -0.095 0.000 2.476 180 G HA2 -0.357 3.607 3.960 0.006 0.000 0.218 180 G HA3 -0.357 3.607 3.960 0.006 0.000 0.218 180 G C 1.584 176.433 174.900 -0.085 0.000 1.164 180 G CA 1.328 46.376 45.100 -0.087 0.000 0.768 180 G HN 0.466 nan 8.290 nan 0.000 0.560 181 E N 0.571 120.728 120.200 -0.072 0.000 2.058 181 E HA -0.095 4.259 4.350 0.006 0.000 0.194 181 E C 2.462 179.018 176.600 -0.075 0.000 0.997 181 E CA 1.031 57.394 56.400 -0.062 0.000 0.801 181 E CB -0.553 29.116 29.700 -0.051 0.000 0.746 181 E HN 0.443 nan 8.360 nan 0.000 0.450 182 L N -0.257 120.909 121.223 -0.096 0.000 2.141 182 L HA -0.092 4.252 4.340 0.006 0.000 0.209 182 L C 2.409 179.194 176.870 -0.142 0.000 1.094 182 L CA 0.664 55.443 54.840 -0.103 0.000 0.763 182 L CB -0.216 41.776 42.059 -0.113 0.000 0.908 182 L HN 0.127 nan 8.230 nan 0.000 0.437 183 V N 0.095 119.879 119.914 -0.216 0.000 2.649 183 V HA -0.151 3.972 4.120 0.006 0.000 0.248 183 V C 0.884 176.890 176.094 -0.147 0.000 1.054 183 V CA 0.923 63.023 62.300 -0.333 0.000 1.073 183 V CB -0.619 30.924 31.823 -0.467 0.000 0.699 183 V HN 0.780 nan 8.190 nan 0.000 0.463 184 E N -0.039 120.103 120.200 -0.097 0.000 2.210 184 E HA -0.272 4.081 4.350 0.006 0.000 0.201 184 E C 0.860 177.442 176.600 -0.029 0.000 1.339 184 E CA 0.380 56.751 56.400 -0.048 0.000 0.699 184 E CB -2.234 27.448 29.700 -0.030 0.000 1.126 184 E HN 0.869 nan 8.360 nan 0.000 0.355 185 G N 0.665 109.445 108.800 -0.033 0.000 2.175 185 G HA2 -0.430 3.533 3.960 0.006 0.000 0.265 185 G HA3 -0.430 3.533 3.960 0.006 0.000 0.265 185 G C 0.835 175.737 174.900 0.002 0.000 0.979 185 G CA 0.913 46.006 45.100 -0.012 0.000 0.663 185 G HN 0.495 nan 8.290 nan 0.000 0.533 186 K N -1.192 119.218 120.400 0.018 0.000 2.167 186 K HA 0.176 4.499 4.320 0.006 0.000 0.203 186 K C 1.114 177.759 176.600 0.075 0.000 1.052 186 K CA 0.408 56.735 56.287 0.066 0.000 0.956 186 K CB 0.147 32.752 32.500 0.174 0.000 0.735 186 K HN 0.349 nan 8.250 nan 0.000 0.451 187 L N 2.538 123.824 121.223 0.105 0.000 2.315 187 L HA 0.079 4.422 4.340 0.006 0.000 0.283 187 L C -0.882 176.025 176.870 0.061 0.000 1.089 187 L CA 0.209 55.115 54.840 0.111 0.000 0.833 187 L CB 0.444 42.598 42.059 0.157 0.000 1.170 187 L HN -0.142 nan 8.230 nan 0.000 0.442 188 K N 5.975 126.388 120.400 0.021 0.000 2.339 188 K HA 0.258 4.582 4.320 0.006 0.000 0.264 188 K C -1.284 175.411 176.600 0.159 0.000 0.986 188 K CA -0.521 55.795 56.287 0.049 0.000 0.866 188 K CB 1.478 33.939 32.500 -0.066 0.000 1.103 188 K HN 0.450 nan 8.250 nan 0.000 0.441 189 Y N 2.531 122.884 120.300 0.089 0.000 2.328 189 Y HA 0.284 4.837 4.550 0.005 0.000 0.337 189 Y C -1.321 174.732 175.900 0.256 0.000 1.008 189 Y CA -1.574 56.613 58.100 0.146 0.000 1.129 189 Y CB 0.789 39.324 38.460 0.126 0.000 1.185 189 Y HN 0.549 nan 8.280 nan 0.000 0.476 190 Y N 9.306 129.501 120.300 -0.174 0.000 2.662 190 Y HA 0.471 5.025 4.550 0.007 0.000 0.358 190 Y C -2.775 172.993 175.900 -0.220 0.000 1.041 190 Y CA -3.049 54.942 58.100 -0.182 0.000 1.184 190 Y CB 0.751 39.181 38.460 -0.050 0.000 1.114 190 Y HN 0.457 nan 8.280 nan 0.000 0.650 191 P HA 0.262 nan 4.420 nan 0.000 0.279 191 P C -0.582 176.580 177.300 -0.230 0.000 1.239 191 P CA 0.159 63.069 63.100 -0.316 0.000 0.789 191 P CB 1.719 33.238 31.700 -0.301 0.000 0.933 192 T N -1.338 113.111 114.554 -0.176 0.000 2.896 192 T HA 0.678 5.032 4.350 0.006 0.000 0.297 192 T C -0.209 174.412 174.700 -0.131 0.000 1.108 192 T CA -0.675 61.364 62.100 -0.102 0.000 1.004 192 T CB 1.330 70.109 68.868 -0.149 0.000 1.159 192 T HN 0.478 nan 8.240 nan 0.000 0.499 193 T N -1.587 112.931 114.554 -0.060 0.000 2.940 193 T HA 0.619 4.972 4.350 0.006 0.000 0.288 193 T C 1.068 175.752 174.700 -0.026 0.000 1.033 193 T CA -0.105 61.937 62.100 -0.098 0.000 1.033 193 T CB 1.455 70.252 68.868 -0.118 0.000 1.079 193 T HN 0.960 nan 8.240 nan 0.000 0.496 194 T N -1.787 112.750 114.554 -0.028 0.000 2.985 194 T HA 0.276 4.629 4.350 0.006 0.000 0.254 194 T C 1.347 176.049 174.700 0.004 0.000 1.021 194 T CA -0.603 61.496 62.100 -0.001 0.000 0.957 194 T CB 0.211 69.083 68.868 0.007 0.000 1.047 194 T HN 0.518 nan 8.240 nan 0.000 0.511 195 R N 1.116 121.614 120.500 -0.003 0.000 2.196 195 R HA 0.394 4.738 4.340 0.006 0.000 0.186 195 R C 0.865 177.173 176.300 0.013 0.000 1.163 195 R CA -0.013 56.090 56.100 0.004 0.000 1.146 195 R CB -0.397 29.902 30.300 -0.002 0.000 1.113 195 R HN 0.457 nan 8.270 nan 0.000 0.513 196 E N 2.267 122.471 120.200 0.006 0.000 2.390 196 E HA 0.004 4.357 4.350 0.006 0.000 0.261 196 E C -0.516 176.121 176.600 0.062 0.000 1.076 196 E CA -0.177 56.237 56.400 0.023 0.000 0.905 196 E CB 0.777 30.480 29.700 0.004 0.000 0.984 196 E HN -0.023 nan 8.360 nan 0.000 0.427 197 E N 2.248 122.497 120.200 0.082 0.000 2.384 197 E HA 0.131 4.484 4.350 0.006 0.000 0.266 197 E C -0.869 175.870 176.600 0.232 0.000 1.012 197 E CA 0.531 57.001 56.400 0.117 0.000 0.901 197 E CB 0.510 30.260 29.700 0.084 0.000 0.967 197 E HN 0.294 nan 8.360 nan 0.000 0.435 198 F N 1.792 121.746 119.950 0.008 0.000 2.703 198 F HA 0.045 4.574 4.527 0.004 0.000 0.308 198 F C 1.095 176.900 175.800 0.009 0.000 1.126 198 F CA -0.848 57.166 58.000 0.024 0.000 0.959 198 F CB 0.768 39.760 39.000 -0.012 0.000 1.297 198 F HN 0.509 nan 8.300 nan 0.000 0.441 199 H N 1.379 120.037 119.070 -0.686 0.000 2.421 199 H HA 0.010 4.569 4.556 0.006 0.000 0.298 199 H C -0.561 174.529 175.328 -0.397 0.000 1.087 199 H CA 1.653 57.375 56.048 -0.542 0.000 1.330 199 H CB -0.487 28.859 29.762 -0.693 0.000 1.388 199 H HN 0.592 nan 8.280 nan 0.000 0.526 200 H N -0.130 118.353 119.070 -0.978 0.000 2.547 200 H HA 0.532 5.091 4.556 0.006 0.000 0.342 200 H C -0.169 175.025 175.328 -0.224 0.000 1.048 200 H CA -0.680 55.009 56.048 -0.597 0.000 1.204 200 H CB 1.758 30.987 29.762 -0.889 0.000 1.493 200 H HN 0.062 nan 8.280 nan 0.000 0.511 201 M N 1.461 121.056 119.600 -0.007 0.000 2.727 201 M HA 0.568 5.051 4.480 0.006 0.000 0.300 201 M C -0.176 176.120 176.300 -0.007 0.000 1.246 201 M CA -0.606 54.703 55.300 0.015 0.000 0.835 201 M CB 2.758 35.381 32.600 0.039 0.000 1.755 201 M HN 0.922 nan 8.290 nan 0.000 0.473 202 G N 1.144 109.948 108.800 0.008 0.000 2.539 202 G HA2 -0.062 3.901 3.960 0.006 0.000 0.686 202 G HA3 -0.062 3.901 3.960 0.006 0.000 0.686 202 G C -1.329 173.595 174.900 0.040 0.000 1.258 202 G CA -1.107 44.005 45.100 0.021 0.000 0.846 202 G HN 0.726 nan 8.290 nan 0.000 0.647 203 R N -0.011 120.521 120.500 0.053 0.000 2.694 203 R HA 0.387 4.730 4.340 0.006 0.000 0.268 203 R C 1.734 178.094 176.300 0.099 0.000 1.061 203 R CA -0.180 55.975 56.100 0.092 0.000 1.133 203 R CB 0.571 30.921 30.300 0.085 0.000 1.020 203 R HN 0.473 nan 8.270 nan 0.000 0.475 204 I N 1.123 121.793 120.570 0.167 0.000 2.226 204 I HA -0.320 3.854 4.170 0.006 0.000 0.245 204 I C 2.369 178.489 176.117 0.004 0.000 1.100 204 I CA 1.849 63.233 61.300 0.140 0.000 1.374 204 I CB -0.466 37.696 38.000 0.269 0.000 1.057 204 I HN 0.825 nan 8.210 nan 0.000 0.413 205 T N -1.638 112.892 114.554 -0.040 0.000 2.684 205 T HA -0.211 4.142 4.350 0.006 0.000 0.267 205 T C 1.571 176.230 174.700 -0.068 0.000 1.036 205 T CA 1.584 63.622 62.100 -0.103 0.000 1.148 205 T CB -0.523 68.273 68.868 -0.119 0.000 0.863 205 T HN 0.241 nan 8.240 nan 0.000 0.436 206 D N 1.589 121.968 120.400 -0.035 0.000 2.117 206 D HA -0.041 4.602 4.640 0.006 0.000 0.198 206 D C 2.102 178.369 176.300 -0.054 0.000 0.982 206 D CA 0.868 54.847 54.000 -0.034 0.000 0.828 206 D CB -0.413 40.380 40.800 -0.012 0.000 0.967 206 D HN 0.337 nan 8.370 nan 0.000 0.464 207 N N 0.290 118.960 118.700 -0.051 0.000 2.409 207 N HA -0.056 4.687 4.740 0.006 0.000 0.179 207 N C 1.740 177.101 175.510 -0.250 0.000 1.032 207 N CA 0.097 53.090 53.050 -0.096 0.000 0.898 207 N CB -0.010 38.489 38.487 0.019 0.000 0.971 207 N HN 0.137 nan 8.380 nan 0.000 0.441 208 L N 0.848 121.938 121.223 -0.222 0.000 2.095 208 L HA 0.178 4.521 4.340 0.006 0.000 0.204 208 L C 2.034 178.835 176.870 -0.115 0.000 1.080 208 L CA 1.061 55.711 54.840 -0.318 0.000 0.759 208 L CB -0.808 41.105 42.059 -0.244 0.000 0.914 208 L HN 0.050 nan 8.230 nan 0.000 0.439 209 A N -1.032 121.768 122.820 -0.033 0.000 1.898 209 A HA -0.179 4.144 4.320 0.006 0.000 0.216 209 A C 2.435 180.023 177.584 0.007 0.000 1.181 209 A CA 1.845 53.894 52.037 0.020 0.000 0.620 209 A CB -0.944 18.030 19.000 -0.044 0.000 0.819 209 A HN 0.593 nan 8.150 nan 0.000 0.442 210 S N -1.935 113.735 115.700 -0.050 0.000 2.461 210 S HA 0.318 4.791 4.470 0.006 0.000 0.228 210 S C 1.565 176.143 174.600 -0.037 0.000 1.005 210 S CA 1.266 59.443 58.200 -0.039 0.000 0.942 210 S CB -0.370 62.800 63.200 -0.051 0.000 0.776 210 S HN 1.960 nan 8.310 nan 0.000 0.514 211 G N 1.662 110.354 108.800 -0.180 0.000 2.157 211 G HA2 -0.332 3.632 3.960 0.006 0.000 0.248 211 G HA3 -0.332 3.632 3.960 0.006 0.000 0.248 211 G C 0.675 175.375 174.900 -0.332 0.000 0.979 211 G CA 0.570 45.485 45.100 -0.309 0.000 0.650 211 G HN 0.589 nan 8.290 nan 0.000 0.529 212 K N 0.048 120.285 120.400 -0.272 0.000 2.063 212 K HA 0.034 4.357 4.320 0.006 0.000 0.208 212 K C 2.490 178.919 176.600 -0.284 0.000 1.048 212 K CA 1.931 58.109 56.287 -0.183 0.000 0.928 212 K CB -0.251 32.185 32.500 -0.106 0.000 0.713 212 K HN 0.533 nan 8.250 nan 0.000 0.442 213 V N 0.932 120.531 119.914 -0.524 0.000 2.490 213 V HA -0.214 3.910 4.120 0.006 0.000 0.250 213 V C 1.766 177.607 176.094 -0.423 0.000 1.061 213 V CA 1.603 63.465 62.300 -0.731 0.000 1.064 213 V CB -0.505 30.811 31.823 -0.845 0.000 0.670 213 V HN 0.266 nan 8.190 nan 0.000 0.461 214 F N 1.113 120.984 119.950 -0.133 0.000 2.102 214 F HA -0.067 4.463 4.527 0.006 0.000 0.298 214 F C 2.447 178.210 175.800 -0.061 0.000 1.105 214 F CA 1.753 59.713 58.000 -0.066 0.000 1.239 214 F CB -1.460 37.525 39.000 -0.025 0.000 0.991 214 F HN 0.312 nan 8.300 nan 0.000 0.474 215 E N 0.757 121.023 120.200 0.110 0.000 2.077 215 E HA -0.193 4.161 4.350 0.006 0.000 0.193 215 E C 1.684 178.304 176.600 0.034 0.000 0.989 215 E CA 1.885 58.323 56.400 0.064 0.000 0.800 215 E CB -0.478 29.250 29.700 0.047 0.000 0.746 215 E HN 0.228 nan 8.360 nan 0.000 0.452 216 D N -0.151 120.237 120.400 -0.020 0.000 2.117 216 D HA -0.101 4.542 4.640 0.006 0.000 0.197 216 D C 1.853 178.191 176.300 0.063 0.000 0.987 216 D CA 1.054 55.068 54.000 0.024 0.000 0.829 216 D CB -0.097 40.672 40.800 -0.052 0.000 0.961 216 D HN 0.283 nan 8.370 nan 0.000 0.460 217 L N -0.645 120.568 121.223 -0.017 0.000 2.509 217 L HA 0.172 4.515 4.340 0.006 0.000 0.222 217 L C 1.144 178.030 176.870 0.027 0.000 1.123 217 L CA 0.344 55.190 54.840 0.011 0.000 0.856 217 L CB -0.090 41.928 42.059 -0.068 0.000 0.985 217 L HN 0.092 nan 8.230 nan 0.000 0.456 218 G N 2.065 110.889 108.800 0.039 0.000 2.256 218 G HA2 -0.267 3.697 3.960 0.006 0.000 0.272 218 G HA3 -0.267 3.697 3.960 0.006 0.000 0.272 218 G C 0.010 174.924 174.900 0.025 0.000 1.076 218 G CA 0.589 45.712 45.100 0.038 0.000 0.882 218 G HN 0.477 nan 8.290 nan 0.000 0.497 219 I N -3.236 117.358 120.570 0.040 0.000 2.892 219 I HA 0.905 5.078 4.170 0.006 0.000 0.306 219 I C 0.540 176.653 176.117 -0.007 0.000 1.078 219 I CA -1.270 60.036 61.300 0.010 0.000 1.032 219 I CB 1.957 39.947 38.000 -0.015 0.000 1.229 219 I HN 0.565 nan 8.210 nan 0.000 0.435 220 A N 3.801 126.579 122.820 -0.070 0.000 2.531 220 A HA 0.433 4.756 4.320 0.006 0.000 0.236 220 A C -2.325 175.025 177.584 -0.390 0.000 1.062 220 A CA -0.638 51.305 52.037 -0.156 0.000 0.760 220 A CB -1.053 17.881 19.000 -0.111 0.000 0.995 220 A HN 0.637 nan 8.150 nan 0.000 0.501 221 P HA 0.102 nan 4.420 nan 0.000 0.270 221 P C 0.246 177.032 177.300 -0.855 0.000 1.223 221 P CA -0.238 62.009 63.100 -1.422 0.000 0.785 221 P CB 0.285 31.494 31.700 -0.818 0.000 0.923 222 M N 2.413 121.386 119.600 -1.045 0.000 2.245 222 M HA -0.053 4.430 4.480 0.006 0.000 0.335 222 M C -0.046 176.039 176.300 -0.360 0.000 1.155 222 M CA 1.171 56.085 55.300 -0.644 0.000 1.055 222 M CB -0.379 31.532 32.600 -1.148 0.000 1.670 222 M HN 0.361 nan 8.290 nan 0.000 0.447 223 N N 5.803 124.411 118.700 -0.153 0.000 2.519 223 N HA 0.366 5.110 4.740 0.006 0.000 0.291 223 N C -2.435 173.083 175.510 0.012 0.000 1.107 223 N CA -1.615 51.411 53.050 -0.039 0.000 0.904 223 N CB 1.957 40.426 38.487 -0.031 0.000 1.500 223 N HN 0.367 nan 8.380 nan 0.000 0.510 224 P HA -0.100 nan 4.420 nan 0.000 0.223 224 P C 0.530 177.864 177.300 0.057 0.000 1.151 224 P CA 1.057 64.192 63.100 0.058 0.000 0.787 224 P CB 0.469 32.208 31.700 0.066 0.000 0.788 225 E N -0.180 120.046 120.200 0.043 0.000 2.077 225 E HA -0.120 4.233 4.350 0.006 0.000 0.193 225 E C 1.778 178.410 176.600 0.053 0.000 0.989 225 E CA 2.182 58.605 56.400 0.039 0.000 0.800 225 E CB -0.184 29.531 29.700 0.025 0.000 0.746 225 E HN 0.416 nan 8.360 nan 0.000 0.452 226 T N -2.233 112.359 114.554 0.063 0.000 2.969 226 T HA 0.067 4.420 4.350 0.006 0.000 0.250 226 T C 0.279 175.064 174.700 0.141 0.000 1.021 226 T CA -0.381 61.770 62.100 0.085 0.000 1.003 226 T CB 0.304 69.209 68.868 0.063 0.000 1.040 226 T HN -0.187 nan 8.240 nan 0.000 0.492 227 D N 2.128 122.614 120.400 0.144 0.000 2.175 227 D HA 0.550 5.193 4.640 0.006 0.000 0.248 227 D C -0.098 176.321 176.300 0.197 0.000 1.047 227 D CA -0.376 53.752 54.000 0.212 0.000 0.883 227 D CB 1.116 42.056 40.800 0.233 0.000 1.180 227 D HN 0.090 nan 8.370 nan 0.000 0.438 228 R N 0.654 121.288 120.500 0.224 0.000 2.686 228 R HA 0.870 5.214 4.340 0.006 0.000 0.283 228 R C -0.876 175.525 176.300 0.169 0.000 0.978 228 R CA -0.979 55.232 56.100 0.186 0.000 0.897 228 R CB 1.984 32.405 30.300 0.201 0.000 1.192 228 R HN 0.465 nan 8.270 nan 0.000 0.457 229 A N 2.655 125.591 122.820 0.194 0.000 2.515 229 A HA 0.857 5.181 4.320 0.006 0.000 0.296 229 A C -0.928 176.809 177.584 0.255 0.000 1.094 229 A CA -0.753 51.395 52.037 0.185 0.000 0.718 229 A CB 1.839 20.877 19.000 0.063 0.000 1.307 229 A HN 0.589 nan 8.150 nan 0.000 0.408 230 M N 1.372 121.137 119.600 0.276 0.000 2.395 230 M HA 0.512 4.995 4.480 0.006 0.000 0.307 230 M C -1.411 175.108 176.300 0.365 0.000 1.091 230 M CA -0.741 54.782 55.300 0.372 0.000 0.919 230 M CB 2.196 35.115 32.600 0.532 0.000 1.662 230 M HN 0.347 nan 8.290 nan 0.000 0.440 231 V N 1.721 121.862 119.914 0.378 0.000 2.487 231 V HA 0.483 4.606 4.120 0.006 0.000 0.298 231 V C -1.122 175.220 176.094 0.413 0.000 1.028 231 V CA -0.652 61.866 62.300 0.363 0.000 0.860 231 V CB 1.886 33.816 31.823 0.178 0.000 0.991 231 V HN 1.025 nan 8.190 nan 0.000 0.427 232 C N 4.528 124.126 119.300 0.496 0.000 2.571 232 C HA 0.914 5.378 4.460 0.006 0.000 0.343 232 C C 0.442 175.514 174.990 0.135 0.000 1.082 232 C CA 0.517 59.693 59.018 0.263 0.000 1.339 232 C CB -0.207 27.596 27.740 0.106 0.000 1.893 232 C HN 1.205 nan 8.230 nan 0.000 0.445 233 G N 2.935 111.777 108.800 0.069 0.000 2.664 233 G HA2 0.621 4.585 3.960 0.006 0.000 0.303 233 G HA3 0.621 4.585 3.960 0.006 0.000 0.303 233 G C -0.375 174.379 174.900 -0.244 0.000 1.243 233 G CA 0.280 45.256 45.100 -0.207 0.000 0.826 233 G HN 1.354 nan 8.290 nan 0.000 0.498 234 S N -0.656 114.854 115.700 -0.317 0.000 2.580 234 S HA 0.162 4.635 4.470 0.006 0.000 0.266 234 S C 1.627 176.127 174.600 -0.167 0.000 1.354 234 S CA 0.341 58.245 58.200 -0.495 0.000 1.008 234 S CB 0.944 64.035 63.200 -0.182 0.000 0.898 234 S HN 1.367 nan 8.310 nan 0.000 0.555 235 L N 2.081 123.185 121.223 -0.199 0.000 2.013 235 L HA -0.021 4.322 4.340 0.006 0.000 0.212 235 L C 2.649 179.520 176.870 0.000 0.000 1.073 235 L CA 2.589 57.384 54.840 -0.075 0.000 0.753 235 L CB -1.706 40.311 42.059 -0.071 0.000 0.890 235 L HN 0.950 nan 8.230 nan 0.000 0.432 236 A N -1.037 121.796 122.820 0.021 0.000 1.908 236 A HA -0.275 4.048 4.320 0.006 0.000 0.218 236 A C 2.304 179.936 177.584 0.081 0.000 1.181 236 A CA 1.899 53.964 52.037 0.047 0.000 0.627 236 A CB -1.235 17.800 19.000 0.060 0.000 0.818 236 A HN 0.602 nan 8.150 nan 0.000 0.445 237 F N 1.458 121.388 119.950 -0.032 0.000 2.102 237 F HA -0.224 4.306 4.527 0.006 0.000 0.298 237 F C 2.008 177.792 175.800 -0.027 0.000 1.105 237 F CA 2.160 60.148 58.000 -0.019 0.000 1.239 237 F CB -0.282 38.715 39.000 -0.005 0.000 0.991 237 F HN 0.211 nan 8.300 nan 0.000 0.474 238 N N 0.618 119.378 118.700 0.100 0.000 2.069 238 N HA -0.174 4.569 4.740 0.006 0.000 0.191 238 N C 2.050 177.499 175.510 -0.103 0.000 1.031 238 N CA 1.821 54.862 53.050 -0.014 0.000 0.852 238 N CB -0.915 37.615 38.487 0.072 0.000 1.018 238 N HN 0.261 nan 8.380 nan 0.000 0.423 239 V N 1.573 121.454 119.914 -0.055 0.000 2.287 239 V HA -0.222 3.901 4.120 0.006 0.000 0.248 239 V C 1.613 177.646 176.094 -0.102 0.000 1.053 239 V CA 1.811 64.080 62.300 -0.052 0.000 1.027 239 V CB -0.479 31.330 31.823 -0.024 0.000 0.646 239 V HN 0.217 nan 8.190 nan 0.000 0.447 240 D N -0.321 119.996 120.400 -0.139 0.000 2.149 240 D HA -0.092 4.551 4.640 0.006 0.000 0.201 240 D C 2.138 178.290 176.300 -0.247 0.000 0.972 240 D CA 1.018 54.920 54.000 -0.163 0.000 0.835 240 D CB -0.250 40.467 40.800 -0.138 0.000 0.966 240 D HN 0.298 nan 8.370 nan 0.000 0.476 241 V N 0.816 120.493 119.914 -0.395 0.000 2.427 241 V HA -0.233 3.891 4.120 0.006 0.000 0.248 241 V C 2.466 178.327 176.094 -0.389 0.000 1.051 241 V CA 1.219 63.247 62.300 -0.455 0.000 1.048 241 V CB -0.380 31.043 31.823 -0.666 0.000 0.666 241 V HN 0.205 nan 8.190 nan 0.000 0.456 242 M N -0.557 118.846 119.600 -0.328 0.000 2.080 242 M HA -0.254 4.229 4.480 0.006 0.000 0.260 242 M C 2.295 178.470 176.300 -0.209 0.000 1.068 242 M CA 2.037 57.146 55.300 -0.318 0.000 1.109 242 M CB -0.493 32.074 32.600 -0.055 0.000 1.342 242 M HN 0.217 nan 8.290 nan 0.000 0.405 243 K N -0.360 119.957 120.400 -0.138 0.000 2.063 243 K HA -0.130 4.194 4.320 0.006 0.000 0.208 243 K C 1.834 178.365 176.600 -0.115 0.000 1.048 243 K CA 1.358 57.589 56.287 -0.094 0.000 0.928 243 K CB -0.335 32.117 32.500 -0.081 0.000 0.713 243 K HN 0.176 nan 8.250 nan 0.000 0.442 244 V N 1.895 121.719 119.914 -0.149 0.000 2.295 244 V HA -0.234 3.890 4.120 0.006 0.000 0.246 244 V C 2.219 178.278 176.094 -0.059 0.000 1.049 244 V CA 1.571 63.803 62.300 -0.113 0.000 1.024 244 V CB -0.445 31.309 31.823 -0.114 0.000 0.648 244 V HN 0.277 nan 8.190 nan 0.000 0.447 245 L N -0.316 120.798 121.223 -0.181 0.000 2.042 245 L HA -0.229 4.114 4.340 0.006 0.000 0.210 245 L C 2.566 179.428 176.870 -0.012 0.000 1.076 245 L CA 1.845 56.574 54.840 -0.185 0.000 0.749 245 L CB -0.673 41.018 42.059 -0.612 0.000 0.893 245 L HN 0.377 nan 8.230 nan 0.000 0.432 246 E N -0.169 120.024 120.200 -0.011 0.000 2.153 246 E HA -0.192 4.162 4.350 0.006 0.000 0.194 246 E C 2.278 178.885 176.600 0.012 0.000 0.988 246 E CA 1.384 57.828 56.400 0.072 0.000 0.811 246 E CB -0.040 29.709 29.700 0.081 0.000 0.746 246 E HN 0.511 nan 8.360 nan 0.000 0.466 247 S N -0.120 115.545 115.700 -0.059 0.000 2.423 247 S HA -0.171 4.302 4.470 0.006 0.000 0.231 247 S C 1.621 176.089 174.600 -0.221 0.000 1.014 247 S CA 0.779 58.883 58.200 -0.160 0.000 0.965 247 S CB -0.366 62.683 63.200 -0.251 0.000 0.785 247 S HN 0.333 nan 8.310 nan 0.000 0.495 248 Y N 1.672 121.940 120.300 -0.053 0.000 2.490 248 Y HA 0.365 4.918 4.550 0.006 0.000 0.281 248 Y C 1.985 177.869 175.900 -0.027 0.000 1.174 248 Y CA 0.157 58.226 58.100 -0.050 0.000 1.295 248 Y CB 0.076 38.484 38.460 -0.087 0.000 1.062 248 Y HN 0.484 nan 8.280 nan 0.000 0.522 249 G N -0.039 108.824 108.800 0.104 0.000 2.159 249 G HA2 -0.253 3.710 3.960 0.006 0.000 0.227 249 G HA3 -0.253 3.710 3.960 0.006 0.000 0.227 249 G C -0.257 174.708 174.900 0.109 0.000 0.986 249 G CA -0.440 44.709 45.100 0.082 0.000 0.651 249 G HN 0.091 nan 8.290 nan 0.000 0.523 250 L N 0.955 122.271 121.223 0.155 0.000 2.397 250 L HA 0.627 4.971 4.340 0.006 0.000 0.271 250 L C 1.079 178.137 176.870 0.314 0.000 1.148 250 L CA 0.198 55.174 54.840 0.227 0.000 0.825 250 L CB 0.756 42.978 42.059 0.271 0.000 1.117 250 L HN 0.263 nan 8.230 nan 0.000 0.456 251 R N 1.666 122.257 120.500 0.153 0.000 2.589 251 R HA 0.408 4.751 4.340 0.006 0.000 0.293 251 R C -0.604 175.314 176.300 -0.637 0.000 0.963 251 R CA -0.887 55.174 56.100 -0.064 0.000 0.905 251 R CB 1.496 31.758 30.300 -0.065 0.000 1.144 251 R HN 0.517 nan 8.270 nan 0.000 0.459 252 E N 0.771 120.341 120.200 -1.050 0.000 2.373 252 E HA 0.277 4.631 4.350 0.006 0.000 0.267 252 E C -0.338 175.950 176.600 -0.520 0.000 1.032 252 E CA -0.040 55.579 56.400 -1.301 0.000 0.889 252 E CB 0.863 30.069 29.700 -0.823 0.000 0.984 252 E HN 0.734 nan 8.360 nan 0.000 0.425 253 G N 1.702 110.273 108.800 -0.382 0.000 2.947 253 G HA2 0.795 4.758 3.960 0.006 0.000 0.293 253 G HA3 0.795 4.758 3.960 0.006 0.000 0.293 253 G C -1.346 173.501 174.900 -0.089 0.000 1.243 253 G CA -0.046 44.952 45.100 -0.169 0.000 0.802 253 G HN 0.782 nan 8.290 nan 0.000 0.560 254 A N -2.012 120.787 122.820 -0.034 0.000 2.552 254 A HA 0.574 4.897 4.320 0.006 0.000 0.308 254 A C 0.782 178.375 177.584 0.016 0.000 1.114 254 A CA 0.185 52.226 52.037 0.006 0.000 0.610 254 A CB -0.444 18.563 19.000 0.011 0.000 1.402 254 A HN 0.422 nan 8.150 nan 0.000 0.563 255 N N 0.648 119.363 118.700 0.026 0.000 2.061 255 N HA -0.207 4.537 4.740 0.006 0.000 0.193 255 N C 2.011 177.531 175.510 0.016 0.000 1.030 255 N CA 2.278 55.343 53.050 0.025 0.000 0.856 255 N CB -0.290 38.213 38.487 0.025 0.000 1.023 255 N HN 0.733 nan 8.380 nan 0.000 0.424 256 S N 0.056 115.762 115.700 0.010 0.000 2.348 256 S HA -0.109 4.365 4.470 0.006 0.000 0.221 256 S C 1.006 175.607 174.600 0.001 0.000 1.033 256 S CA 0.914 59.117 58.200 0.005 0.000 1.010 256 S CB -0.067 63.135 63.200 0.003 0.000 0.891 256 S HN 0.329 nan 8.310 nan 0.000 0.442 257 E N 2.124 122.321 120.200 -0.005 0.000 2.914 257 E HA 0.366 4.719 4.350 0.006 0.000 0.246 257 E C -3.045 173.545 176.600 -0.016 0.000 1.146 257 E CA -2.662 53.732 56.400 -0.010 0.000 0.803 257 E CB 1.219 30.910 29.700 -0.016 0.000 1.409 257 E HN 0.227 nan 8.360 nan 0.000 0.392 258 P HA 0.061 nan 4.420 nan 0.000 0.268 258 P C -0.390 176.904 177.300 -0.010 0.000 1.205 258 P CA 0.176 63.278 63.100 0.002 0.000 0.771 258 P CB 1.123 32.839 31.700 0.026 0.000 0.858 259 R N 1.858 122.340 120.500 -0.029 0.000 2.926 259 R HA 0.285 4.629 4.340 0.006 0.000 0.106 259 R C 0.802 177.105 176.300 0.006 0.000 0.788 259 R CA -0.400 55.680 56.100 -0.034 0.000 0.536 259 R CB -0.134 30.108 30.300 -0.098 0.000 0.665 259 R HN 0.203 nan 8.270 nan 0.000 0.348 260 E N 0.061 120.260 120.200 -0.001 0.000 2.431 260 E HA 0.156 4.510 4.350 0.006 0.000 0.200 260 E C -0.597 176.135 176.600 0.220 0.000 0.995 260 E CA 0.316 56.785 56.400 0.114 0.000 0.915 260 E CB 0.402 30.192 29.700 0.149 0.000 0.930 260 E HN 0.247 nan 8.360 nan 0.000 0.496 261 F N -1.214 118.770 119.950 0.057 0.000 2.662 261 F HA 0.681 5.212 4.527 0.006 0.000 0.312 261 F C -1.113 174.732 175.800 0.075 0.000 1.113 261 F CA -1.885 56.154 58.000 0.065 0.000 0.951 261 F CB 0.963 39.985 39.000 0.037 0.000 1.344 261 F HN -0.243 nan 8.300 nan 0.000 0.462 262 V N 0.492 120.639 119.914 0.389 0.000 3.007 262 V HA 0.954 5.077 4.120 0.006 0.000 0.311 262 V C -1.037 175.266 176.094 0.348 0.000 1.120 262 V CA -0.640 61.822 62.300 0.271 0.000 0.980 262 V CB 0.956 32.891 31.823 0.187 0.000 1.033 262 V HN 1.704 nan 8.190 nan 0.000 0.429 263 V N -0.213 119.859 119.914 0.262 0.000 2.925 263 V HA 0.936 5.059 4.120 0.006 0.000 0.311 263 V C -0.890 175.295 176.094 0.152 0.000 1.104 263 V CA -0.322 62.114 62.300 0.227 0.000 0.954 263 V CB 1.759 33.713 31.823 0.219 0.000 1.022 263 V HN 1.365 nan 8.190 nan 0.000 0.427 264 E N 1.973 122.247 120.200 0.123 0.000 2.343 264 E HA 0.458 4.811 4.350 0.006 0.000 0.278 264 E C -1.280 175.312 176.600 -0.014 0.000 0.910 264 E CA -0.913 55.517 56.400 0.049 0.000 0.757 264 E CB 2.427 32.156 29.700 0.048 0.000 1.218 264 E HN 0.833 nan 8.360 nan 0.000 0.435 265 K N 1.892 122.239 120.400 -0.089 0.000 2.322 265 K HA 0.264 4.587 4.320 0.006 0.000 0.283 265 K C 0.542 177.001 176.600 -0.234 0.000 1.042 265 K CA 0.376 56.554 56.287 -0.180 0.000 0.958 265 K CB 1.206 33.580 32.500 -0.211 0.000 0.984 265 K HN 0.561 nan 8.250 nan 0.000 0.473 266 A N 4.364 127.022 122.820 -0.270 0.000 2.066 266 A HA 0.019 4.343 4.320 0.006 0.000 0.218 266 A C 0.268 177.809 177.584 -0.072 0.000 1.157 266 A CA 1.012 52.946 52.037 -0.171 0.000 0.670 266 A CB -0.524 18.433 19.000 -0.072 0.000 0.804 266 A HN 0.723 nan 8.150 nan 0.000 0.453 267 F N -5.535 114.317 119.950 -0.163 0.000 2.799 267 F HA 0.580 5.110 4.527 0.006 0.000 0.316 267 F C -1.302 174.429 175.800 -0.115 0.000 1.155 267 F CA -1.555 56.343 58.000 -0.170 0.000 0.916 267 F CB 0.784 39.686 39.000 -0.163 0.000 1.294 267 F HN -0.236 nan 8.300 nan 0.000 0.447 268 V N 2.161 122.130 119.914 0.092 0.000 2.427 268 V HA 0.867 4.990 4.120 0.006 0.000 0.286 268 V C 0.501 176.709 176.094 0.190 0.000 1.034 268 V CA 0.572 62.893 62.300 0.034 0.000 0.893 268 V CB 0.484 32.308 31.823 0.001 0.000 0.982 268 V HN 1.654 nan 8.190 nan 0.000 0.452 269 G N 4.511 113.391 108.800 0.133 0.000 2.409 269 G HA2 -0.085 3.879 3.960 0.006 0.000 0.421 269 G HA3 -0.085 3.879 3.960 0.006 0.000 0.421 269 G C 0.151 175.211 174.900 0.266 0.000 1.259 269 G CA -0.102 45.106 45.100 0.180 0.000 1.011 269 G HN 0.476 nan 8.290 nan 0.000 0.497 270 E N 0.405 120.734 120.200 0.215 0.000 2.170 270 E HA 0.324 4.677 4.350 0.006 0.000 0.191 270 E C 1.427 178.196 176.600 0.281 0.000 0.981 270 E CA 1.673 58.192 56.400 0.198 0.000 0.830 270 E CB -0.006 29.750 29.700 0.093 0.000 0.775 270 E HN 2.159 nan 8.360 nan 0.000 0.470 271 G N 1.095 109.985 108.800 0.150 0.000 2.675 271 G HA2 -0.144 3.819 3.960 0.006 0.000 0.686 271 G HA3 -0.144 3.819 3.960 0.006 0.000 0.686 271 G C -0.311 174.459 174.900 -0.217 0.000 1.215 271 G CA -0.503 44.423 45.100 -0.290 0.000 0.777 271 G HN -0.007 nan 8.290 nan 0.000 0.638 272 I N 0.000 120.376 120.570 -0.323 0.000 2.984 272 I HA 0.000 4.173 4.170 0.006 0.000 0.288 272 I CA 0.000 61.190 61.300 -0.183 0.000 1.566 272 I CB 0.000 37.893 38.000 -0.178 0.000 1.214 272 I HN 0.000 nan 8.210 nan 0.000 0.494