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 1ktk_1_E DATA FIRST_RESID 1 DATA SEQUENCE GAVVSQHPSR VIAKSGTSVK IEcRSLFQAT TMFWYRQFPK QSLMLMATSA DATA SEQUENCE ESKATYEQGV EKDKFLINHA SLTLSTLTVT SAHPEDSSFY IcSALAGSGS DATA SEQUENCE STDXTQYFGP GTRLTVLEDL KNFPPEVAVF EPSEAEISHT QKATLVcLAT DATA SEQUENCE GFYPDHVELS WWVNGKEVHS GVSTDPQPLK EQPALNDSRY ALSSRLRVSA DATA SEQUENCE TFWQNPRNHF RcQVQFYGLS ENDEWTQDRA KPVTQIVSAE AWGRAD 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.179 45.100 0.131 0.000 0.502 2 A N -1.452 121.295 122.820 -0.122 0.000 3.837 2 A HA 0.904 5.223 4.320 -0.003 0.000 0.159 2 A C 0.053 177.415 177.584 -0.371 0.000 1.157 2 A CA 0.230 52.187 52.037 -0.134 0.000 0.890 2 A CB 0.447 19.428 19.000 -0.031 0.000 1.553 2 A HN 1.889 nan 8.150 nan 0.000 0.642 3 V N -0.333 119.475 119.914 -0.178 0.000 3.214 3 V HA 0.580 4.698 4.120 -0.003 0.000 0.306 3 V C -0.051 175.928 176.094 -0.191 0.000 1.078 3 V CA 0.410 62.614 62.300 -0.160 0.000 1.077 3 V CB 1.549 33.366 31.823 -0.010 0.000 1.121 3 V HN 1.397 nan 8.190 nan 0.000 0.468 4 V N 2.012 121.843 119.914 -0.138 0.000 3.141 4 V HA 0.920 5.038 4.120 -0.003 0.000 0.312 4 V C -0.521 175.560 176.094 -0.022 0.000 1.157 4 V CA -0.094 62.168 62.300 -0.062 0.000 1.041 4 V CB 1.843 33.623 31.823 -0.073 0.000 1.071 4 V HN 1.012 nan 8.190 nan 0.000 0.441 5 S N 0.751 116.451 115.700 0.000 0.000 2.740 5 S HA 0.849 5.318 4.470 -0.003 0.000 0.300 5 S C -0.498 174.081 174.600 -0.034 0.000 1.147 5 S CA 0.297 58.485 58.200 -0.021 0.000 0.871 5 S CB 1.921 65.130 63.200 0.015 0.000 1.173 5 S HN 1.979 nan 8.310 nan 0.000 0.510 6 Q N 1.745 121.484 119.800 -0.101 0.000 2.533 6 Q HA 0.377 4.715 4.340 -0.003 0.000 0.251 6 Q C -1.456 174.454 176.000 -0.151 0.000 0.966 6 Q CA -0.578 55.196 55.803 -0.048 0.000 0.714 6 Q CB 0.537 29.250 28.738 -0.041 0.000 1.284 6 Q HN 0.740 nan 8.270 nan 0.000 0.478 7 H N 4.280 123.377 119.070 0.046 0.000 2.702 7 H HA 0.494 5.049 4.556 -0.003 0.000 0.252 7 H C -2.479 172.852 175.328 0.006 0.000 1.493 7 H CA -1.388 54.670 56.048 0.017 0.000 1.273 7 H CB 1.189 30.959 29.762 0.014 0.000 1.537 7 H HN 0.677 nan 8.280 nan 0.000 0.547 8 P HA -0.031 nan 4.420 nan 0.000 0.420 8 P C 0.387 177.657 177.300 -0.050 0.000 0.877 8 P CA -0.210 62.898 63.100 0.013 0.000 1.054 8 P CB -0.252 31.457 31.700 0.015 0.000 2.806 9 S N 0.755 116.386 115.700 -0.116 0.000 2.507 9 S HA 0.042 4.511 4.470 -0.003 0.000 0.235 9 S C 0.855 175.345 174.600 -0.184 0.000 0.988 9 S CA 0.779 58.876 58.200 -0.172 0.000 0.944 9 S CB -0.141 62.916 63.200 -0.239 0.000 0.762 9 S HN 0.676 nan 8.310 nan 0.000 0.526 10 R N -1.991 118.402 120.500 -0.178 0.000 3.135 10 R HA 0.480 4.819 4.340 -0.003 0.000 0.276 10 R C -1.979 174.193 176.300 -0.213 0.000 0.925 10 R CA -0.763 55.206 56.100 -0.217 0.000 0.809 10 R CB 0.037 30.157 30.300 -0.298 0.000 1.511 10 R HN 0.426 nan 8.270 nan 0.000 0.486 11 V N -0.368 119.363 119.914 -0.305 0.000 3.090 11 V HA -0.088 4.031 4.120 -0.003 0.000 0.448 11 V C -0.190 175.815 176.094 -0.148 0.000 0.682 11 V CA -0.174 61.982 62.300 -0.240 0.000 1.983 11 V CB -1.071 30.674 31.823 -0.130 0.000 2.463 11 V HN 0.779 nan 8.190 nan 0.000 0.491 12 I N 3.036 123.525 120.570 -0.136 0.000 3.153 12 I HA 0.272 4.441 4.170 -0.003 0.000 0.330 12 I C 0.903 177.005 176.117 -0.026 0.000 1.198 12 I CA 2.231 63.500 61.300 -0.052 0.000 1.475 12 I CB 0.009 37.997 38.000 -0.020 0.000 1.295 12 I HN 1.171 nan 8.210 nan 0.000 0.540 13 A N 5.009 127.825 122.820 -0.006 0.000 2.515 13 A HA 0.793 5.112 4.320 -0.003 0.000 0.296 13 A C -0.445 177.145 177.584 0.009 0.000 1.094 13 A CA -0.928 51.103 52.037 -0.009 0.000 0.718 13 A CB 1.237 20.220 19.000 -0.029 0.000 1.307 13 A HN 0.561 nan 8.150 nan 0.000 0.408 14 K N 0.022 120.425 120.400 0.004 0.000 2.102 14 K HA 0.499 4.818 4.320 -0.003 0.000 0.244 14 K C -0.002 176.597 176.600 -0.001 0.000 1.021 14 K CA -0.017 56.283 56.287 0.022 0.000 0.913 14 K CB 0.755 33.269 32.500 0.023 0.000 1.062 14 K HN 0.518 nan 8.250 nan 0.000 0.485 15 S N 0.893 116.623 115.700 0.051 0.000 2.423 15 S HA 0.398 4.866 4.470 -0.003 0.000 0.302 15 S C 0.135 174.718 174.600 -0.028 0.000 1.143 15 S CA 0.544 58.772 58.200 0.047 0.000 1.080 15 S CB -0.113 63.328 63.200 0.403 0.000 1.081 15 S HN 0.769 nan 8.310 nan 0.000 0.522 16 G N 2.535 111.149 108.800 -0.309 0.000 2.247 16 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.111 16 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.111 16 G C -0.108 174.726 174.900 -0.109 0.000 1.045 16 G CA -0.282 44.716 45.100 -0.169 0.000 0.715 16 G HN 0.892 nan 8.290 nan 0.000 0.485 17 T N -1.568 112.904 114.554 -0.136 0.000 2.879 17 T HA 0.702 5.050 4.350 -0.003 0.000 0.290 17 T C 0.220 174.856 174.700 -0.107 0.000 0.993 17 T CA 0.198 62.243 62.100 -0.092 0.000 0.975 17 T CB 1.652 70.481 68.868 -0.065 0.000 0.981 17 T HN 1.330 nan 8.240 nan 0.000 0.439 18 S N 2.559 118.202 115.700 -0.096 0.000 2.498 18 S HA 0.437 4.906 4.470 -0.003 0.000 0.281 18 S C 0.453 174.991 174.600 -0.103 0.000 1.265 18 S CA -0.848 57.288 58.200 -0.105 0.000 1.071 18 S CB 0.033 63.175 63.200 -0.097 0.000 0.894 18 S HN 0.756 nan 8.310 nan 0.000 0.491 19 V N 2.971 122.813 119.914 -0.120 0.000 2.649 19 V HA 0.295 4.414 4.120 -0.003 0.000 0.292 19 V C -0.004 176.007 176.094 -0.139 0.000 1.055 19 V CA -0.867 61.360 62.300 -0.122 0.000 1.023 19 V CB 0.413 32.156 31.823 -0.134 0.000 0.992 19 V HN 0.802 nan 8.190 nan 0.000 0.480 20 K N 5.240 125.575 120.400 -0.109 0.000 2.267 20 K HA 0.689 5.007 4.320 -0.003 0.000 0.282 20 K C -0.885 175.659 176.600 -0.094 0.000 1.078 20 K CA 0.142 56.369 56.287 -0.100 0.000 0.903 20 K CB 0.598 33.059 32.500 -0.064 0.000 1.111 20 K HN 0.555 nan 8.250 nan 0.000 0.475 21 I N 2.229 122.721 120.570 -0.131 0.000 2.512 21 I HA 0.237 4.405 4.170 -0.003 0.000 0.287 21 I C -0.441 175.661 176.117 -0.024 0.000 1.069 21 I CA -0.637 60.618 61.300 -0.074 0.000 1.056 21 I CB 2.005 39.926 38.000 -0.131 0.000 1.229 21 I HN 0.522 nan 8.210 nan 0.000 0.429 22 E N 4.133 124.404 120.200 0.120 0.000 2.244 22 E HA 0.441 4.789 4.350 -0.003 0.000 0.266 22 E C -1.433 175.354 176.600 0.312 0.000 0.914 22 E CA -0.766 55.749 56.400 0.192 0.000 0.794 22 E CB 2.930 32.707 29.700 0.128 0.000 1.210 22 E HN 0.489 nan 8.360 nan 0.000 0.414 23 c N 3.061 121.870 118.600 0.348 0.000 2.258 23 c HA 0.370 4.938 4.570 -0.003 0.000 0.321 23 c C -0.581 173.593 174.090 0.139 0.000 1.168 23 c CA -0.580 55.873 56.329 0.208 0.000 1.531 23 c CB -0.724 41.867 42.510 0.134 0.000 2.095 23 c HN 0.515 nan 8.230 nan 0.000 0.449 24 R N 4.151 124.721 120.500 0.116 0.000 2.198 24 R HA 0.433 4.772 4.340 -0.003 0.000 0.339 24 R C -0.066 176.288 176.300 0.090 0.000 1.020 24 R CA 0.087 56.255 56.100 0.112 0.000 0.864 24 R CB 1.699 32.086 30.300 0.145 0.000 1.105 24 R HN 0.772 nan 8.270 nan 0.000 0.463 25 S N 2.597 118.352 115.700 0.092 0.000 2.687 25 S HA 0.443 4.911 4.470 -0.003 0.000 0.283 25 S C 0.639 175.294 174.600 0.091 0.000 1.170 25 S CA -0.624 57.639 58.200 0.104 0.000 1.008 25 S CB 1.446 64.744 63.200 0.163 0.000 1.026 25 S HN 0.594 nan 8.310 nan 0.000 0.541 26 L N 2.347 123.629 121.223 0.097 0.000 3.288 26 L HA 0.450 4.789 4.340 -0.003 0.000 0.293 26 L C -0.235 176.696 176.870 0.101 0.000 1.294 26 L CA 0.053 54.939 54.840 0.076 0.000 1.006 26 L CB -0.368 41.725 42.059 0.058 0.000 1.407 26 L HN 0.977 nan 8.230 nan 0.000 0.592 27 F N -0.807 119.122 119.950 -0.034 0.000 1.399 27 F HA -0.148 4.378 4.527 -0.002 0.000 0.417 27 F C 0.217 175.998 175.800 -0.032 0.000 0.873 27 F CA 0.698 58.667 58.000 -0.052 0.000 2.343 27 F CB -0.213 38.718 39.000 -0.116 0.000 3.202 27 F HN 0.119 nan 8.300 nan 0.000 0.226 28 Q N 1.637 121.096 119.800 -0.568 0.000 2.463 28 Q HA 0.058 4.396 4.340 -0.003 0.000 0.277 28 Q C 0.078 175.520 176.000 -0.930 0.000 0.966 28 Q CA 0.797 56.256 55.803 -0.574 0.000 1.025 28 Q CB -1.554 27.010 28.738 -0.290 0.000 1.235 28 Q HN 1.265 nan 8.270 nan 0.000 0.582 29 A N -0.224 121.772 122.820 -1.373 0.000 2.609 29 A HA 0.326 4.644 4.320 -0.003 0.000 0.235 29 A C 0.901 178.293 177.584 -0.320 0.000 1.092 29 A CA 1.334 52.848 52.037 -0.873 0.000 0.780 29 A CB 0.283 19.101 19.000 -0.303 0.000 1.031 29 A HN 0.827 nan 8.150 nan 0.000 0.515 30 T N -0.578 113.903 114.554 -0.122 0.000 4.278 30 T HA 0.440 4.788 4.350 -0.003 0.000 0.319 30 T C -0.511 174.186 174.700 -0.006 0.000 0.904 30 T CA 0.687 62.768 62.100 -0.032 0.000 0.952 30 T CB -0.616 68.221 68.868 -0.052 0.000 1.093 30 T HN 1.329 nan 8.240 nan 0.000 0.464 31 T N 1.899 116.416 114.554 -0.063 0.000 3.385 31 T HA 0.330 4.678 4.350 -0.003 0.000 0.417 31 T C -1.653 172.778 174.700 -0.450 0.000 1.688 31 T CA -0.699 61.253 62.100 -0.246 0.000 1.107 31 T CB 1.102 69.826 68.868 -0.240 0.000 1.591 31 T HN 0.282 nan 8.240 nan 0.000 0.468 32 M N 2.903 122.095 119.600 -0.681 0.000 2.446 32 M HA 0.660 5.138 4.480 -0.003 0.000 0.294 32 M C -1.604 174.227 176.300 -0.782 0.000 1.158 32 M CA -0.682 54.222 55.300 -0.661 0.000 0.899 32 M CB 2.179 34.465 32.600 -0.523 0.000 1.687 32 M HN 0.514 nan 8.290 nan 0.000 0.455 33 F N -0.032 119.686 119.950 -0.386 0.000 2.546 33 F HA 0.514 5.040 4.527 -0.002 0.000 0.320 33 F C -1.050 174.280 175.800 -0.783 0.000 1.076 33 F CA -0.509 57.175 58.000 -0.526 0.000 0.928 33 F CB 1.360 39.933 39.000 -0.711 0.000 1.189 33 F HN 0.501 nan 8.300 nan 0.000 0.465 34 W N 2.942 124.047 121.300 -0.324 0.000 2.413 34 W HA 0.501 5.160 4.660 -0.002 0.000 0.308 34 W C -1.276 175.110 176.519 -0.223 0.000 0.997 34 W CA -0.666 56.541 57.345 -0.230 0.000 1.447 34 W CB 0.711 30.100 29.460 -0.118 0.000 1.263 34 W HN 0.339 nan 8.180 nan 0.000 0.416 35 Y N 1.845 122.195 120.300 0.084 0.000 2.307 35 Y HA 0.518 5.066 4.550 -0.002 0.000 0.324 35 Y C 0.748 176.700 175.900 0.087 0.000 1.238 35 Y CA -0.984 57.158 58.100 0.070 0.000 1.280 35 Y CB 0.898 39.371 38.460 0.022 0.000 1.248 35 Y HN 0.223 nan 8.280 nan 0.000 0.508 36 R N 1.170 121.782 120.500 0.187 0.000 2.732 36 R HA 0.410 4.748 4.340 -0.003 0.000 0.278 36 R C -0.942 175.368 176.300 0.016 0.000 0.976 36 R CA -0.625 55.464 56.100 -0.019 0.000 0.963 36 R CB 1.147 31.384 30.300 -0.105 0.000 1.150 36 R HN 0.860 nan 8.270 nan 0.000 0.478 37 Q N 3.996 123.777 119.800 -0.032 0.000 2.781 37 Q HA 0.111 4.449 4.340 -0.003 0.000 0.316 37 Q C -1.544 174.455 176.000 -0.002 0.000 0.768 37 Q CA -0.377 55.433 55.803 0.012 0.000 1.035 37 Q CB 0.428 29.189 28.738 0.038 0.000 1.466 37 Q HN 0.574 nan 8.270 nan 0.000 0.379 38 F N 2.879 122.761 119.950 -0.115 0.000 2.590 38 F HA 0.154 4.680 4.527 -0.003 0.000 0.389 38 F C -1.763 173.964 175.800 -0.122 0.000 1.049 38 F CA -0.757 57.191 58.000 -0.087 0.000 1.199 38 F CB 0.410 39.389 39.000 -0.036 0.000 1.058 38 F HN 0.298 nan 8.300 nan 0.000 0.556 39 P HA -0.252 nan 4.420 nan 0.000 0.244 39 P C -0.612 176.531 177.300 -0.260 0.000 1.062 39 P CA 1.095 63.912 63.100 -0.472 0.000 0.772 39 P CB -0.026 31.316 31.700 -0.598 0.000 0.641 40 K N 2.973 123.236 120.400 -0.229 0.000 0.828 40 K HA -0.075 4.244 4.320 -0.003 0.000 0.748 40 K C 1.099 177.644 176.600 -0.092 0.000 2.472 40 K CA 2.810 59.010 56.287 -0.146 0.000 1.651 40 K CB -1.208 31.221 32.500 -0.118 0.000 2.739 40 K HN 0.721 nan 8.250 nan 0.000 0.233 41 Q N -1.637 118.117 119.800 -0.075 0.000 5.138 41 Q HA -0.205 4.133 4.340 -0.003 0.000 0.254 41 Q C 0.841 176.805 176.000 -0.060 0.000 1.380 41 Q CA 2.407 58.179 55.803 -0.051 0.000 0.811 41 Q CB -2.414 26.311 28.738 -0.021 0.000 0.637 41 Q HN 2.190 nan 8.270 nan 0.000 0.991 42 S N 0.215 115.873 115.700 -0.071 0.000 3.688 42 S HA 0.087 4.555 4.470 -0.003 0.000 0.729 42 S C 0.426 174.984 174.600 -0.071 0.000 0.940 42 S CA 0.690 58.844 58.200 -0.077 0.000 1.261 42 S CB -1.171 61.962 63.200 -0.111 0.000 1.528 42 S HN 2.047 nan 8.310 nan 0.000 0.497 43 L N 1.506 122.708 121.223 -0.035 0.000 2.649 43 L HA -0.123 4.216 4.340 -0.003 0.000 0.719 43 L C -0.510 176.389 176.870 0.049 0.000 1.174 43 L CA 0.375 55.200 54.840 -0.026 0.000 1.384 43 L CB -0.812 41.138 42.059 -0.183 0.000 2.099 43 L HN 0.697 nan 8.230 nan 0.000 0.951 44 M N 2.753 122.409 119.600 0.094 0.000 2.208 44 M HA 0.320 4.798 4.480 -0.003 0.000 0.352 44 M C 0.068 176.458 176.300 0.150 0.000 1.137 44 M CA -0.738 54.619 55.300 0.096 0.000 1.091 44 M CB 1.012 33.643 32.600 0.053 0.000 1.309 44 M HN 0.411 nan 8.290 nan 0.000 0.408 45 L N 3.910 125.269 121.223 0.227 0.000 2.558 45 L HA -0.079 4.259 4.340 -0.003 0.000 0.301 45 L C 0.509 177.421 176.870 0.069 0.000 1.267 45 L CA 1.468 56.430 54.840 0.203 0.000 0.854 45 L CB 0.390 42.556 42.059 0.177 0.000 1.103 45 L HN 0.866 nan 8.230 nan 0.000 0.522 46 M N 2.954 122.571 119.600 0.028 0.000 2.429 46 M HA 0.488 4.967 4.480 -0.003 0.000 0.230 46 M C 0.082 176.379 176.300 -0.005 0.000 1.469 46 M CA 0.509 55.795 55.300 -0.023 0.000 1.097 46 M CB 0.612 33.150 32.600 -0.103 0.000 1.490 46 M HN 0.735 nan 8.290 nan 0.000 0.556 47 A N 0.231 123.071 122.820 0.032 0.000 2.586 47 A HA 0.687 5.005 4.320 -0.003 0.000 0.291 47 A C -0.787 176.835 177.584 0.063 0.000 1.062 47 A CA -0.391 51.670 52.037 0.040 0.000 0.666 47 A CB 1.056 20.087 19.000 0.052 0.000 1.281 47 A HN 0.220 nan 8.150 nan 0.000 0.421 48 T N -1.831 112.747 114.554 0.040 0.000 2.883 48 T HA 0.761 5.109 4.350 -0.003 0.000 0.296 48 T C -0.572 174.078 174.700 -0.084 0.000 1.117 48 T CA -0.132 61.936 62.100 -0.053 0.000 1.006 48 T CB 1.716 70.570 68.868 -0.023 0.000 1.191 48 T HN 1.661 nan 8.240 nan 0.000 0.508 49 S N 0.929 116.489 115.700 -0.234 0.000 2.498 49 S HA 0.669 5.137 4.470 -0.003 0.000 0.324 49 S C 0.572 175.060 174.600 -0.185 0.000 1.071 49 S CA -0.340 57.763 58.200 -0.161 0.000 1.113 49 S CB -0.245 62.800 63.200 -0.258 0.000 0.976 49 S HN 1.176 nan 8.310 nan 0.000 0.462 50 A N 3.550 126.329 122.820 -0.068 0.000 2.482 50 A HA 0.164 4.483 4.320 -0.003 0.000 0.249 50 A C 1.457 179.019 177.584 -0.036 0.000 1.114 50 A CA 0.494 52.504 52.037 -0.045 0.000 0.797 50 A CB -0.141 18.864 19.000 0.008 0.000 1.067 50 A HN 0.988 nan 8.150 nan 0.000 0.514 51 E N 0.231 120.423 120.200 -0.015 0.000 2.477 51 E HA -0.244 4.104 4.350 -0.003 0.000 0.210 51 E C 1.152 177.760 176.600 0.014 0.000 1.099 51 E CA 1.276 57.675 56.400 -0.001 0.000 0.899 51 E CB -0.703 29.004 29.700 0.012 0.000 0.833 51 E HN 0.473 nan 8.360 nan 0.000 0.576 52 S N 0.814 116.564 115.700 0.083 0.000 2.795 52 S HA -0.097 4.372 4.470 -0.003 0.000 0.236 52 S C 1.498 176.116 174.600 0.031 0.000 0.973 52 S CA 0.750 59.000 58.200 0.084 0.000 0.982 52 S CB -0.493 62.750 63.200 0.072 0.000 0.786 52 S HN 0.387 nan 8.310 nan 0.000 0.538 53 K N 0.022 120.432 120.400 0.017 0.000 2.107 53 K HA -0.175 4.143 4.320 -0.003 0.000 0.211 53 K C 0.845 177.452 176.600 0.012 0.000 1.049 53 K CA 1.520 57.812 56.287 0.008 0.000 0.927 53 K CB -0.175 32.329 32.500 0.008 0.000 0.714 53 K HN 0.557 nan 8.250 nan 0.000 0.452 54 A N -1.581 121.251 122.820 0.021 0.000 5.139 54 A HA 0.501 4.820 4.320 -0.003 0.000 0.164 54 A C -0.529 177.080 177.584 0.041 0.000 0.803 54 A CA 0.209 52.260 52.037 0.024 0.000 1.038 54 A CB 1.170 20.179 19.000 0.014 0.000 2.123 54 A HN 0.194 nan 8.150 nan 0.000 0.998 55 T N -2.172 112.416 114.554 0.057 0.000 2.942 55 T HA 0.468 4.816 4.350 -0.003 0.000 0.340 55 T C -1.974 172.841 174.700 0.192 0.000 1.857 55 T CA 0.142 62.298 62.100 0.094 0.000 1.044 55 T CB -0.162 68.754 68.868 0.081 0.000 1.817 55 T HN 1.793 nan 8.240 nan 0.000 0.518 56 Y N 0.338 120.652 120.300 0.023 0.000 2.689 56 Y HA 0.573 5.122 4.550 -0.003 0.000 0.333 56 Y C -1.369 174.559 175.900 0.047 0.000 1.208 56 Y CA -1.121 57.000 58.100 0.034 0.000 1.055 56 Y CB 1.852 40.335 38.460 0.037 0.000 1.304 56 Y HN 0.799 nan 8.280 nan 0.000 0.455 57 E N 2.163 122.116 120.200 -0.412 0.000 2.187 57 E HA 0.251 4.600 4.350 -0.003 0.000 0.268 57 E C -1.139 175.092 176.600 -0.615 0.000 0.896 57 E CA -0.849 55.332 56.400 -0.364 0.000 0.766 57 E CB 2.201 31.820 29.700 -0.136 0.000 1.142 57 E HN 0.341 nan 8.360 nan 0.000 0.408 58 Q N 1.080 120.719 119.800 -0.267 0.000 2.841 58 Q HA 0.267 4.605 4.340 -0.003 0.000 0.198 58 Q C 1.199 177.120 176.000 -0.131 0.000 1.135 58 Q CA 1.645 57.341 55.803 -0.178 0.000 1.167 58 Q CB 0.091 28.801 28.738 -0.047 0.000 1.288 58 Q HN 0.693 nan 8.270 nan 0.000 0.670 59 G N -0.677 108.090 108.800 -0.055 0.000 2.672 59 G HA2 -0.321 3.638 3.960 -0.003 0.000 0.332 59 G HA3 -0.321 3.638 3.960 -0.003 0.000 0.332 59 G C -0.216 174.669 174.900 -0.024 0.000 1.213 59 G CA 0.585 45.676 45.100 -0.016 0.000 0.980 59 G HN 1.529 nan 8.290 nan 0.000 0.548 60 V N 0.235 120.144 119.914 -0.009 0.000 5.349 60 V HA 0.529 4.647 4.120 -0.003 0.000 0.311 60 V C -1.168 174.946 176.094 0.034 0.000 1.082 60 V CA 0.701 63.008 62.300 0.010 0.000 1.755 60 V CB 0.316 32.162 31.823 0.039 0.000 0.289 60 V HN 1.123 nan 8.190 nan 0.000 0.452 61 E N 3.839 124.062 120.200 0.038 0.000 2.830 61 E HA 0.255 4.603 4.350 -0.003 0.000 0.333 61 E C -1.213 175.429 176.600 0.070 0.000 0.974 61 E CA -0.676 55.756 56.400 0.054 0.000 0.819 61 E CB 1.685 31.416 29.700 0.052 0.000 1.293 61 E HN 0.457 nan 8.360 nan 0.000 0.419 62 K N 2.593 123.015 120.400 0.037 0.000 5.230 62 K HA -0.175 4.144 4.320 -0.003 0.000 0.331 62 K C 0.509 177.111 176.600 0.003 0.000 0.863 62 K CA 1.148 57.430 56.287 -0.008 0.000 1.030 62 K CB -0.810 31.646 32.500 -0.072 0.000 1.845 62 K HN 0.772 nan 8.250 nan 0.000 0.404 63 D N 0.915 121.340 120.400 0.042 0.000 2.411 63 D HA -0.147 4.492 4.640 -0.003 0.000 0.226 63 D C 0.132 176.444 176.300 0.021 0.000 0.988 63 D CA 0.427 54.478 54.000 0.086 0.000 0.938 63 D CB 0.258 41.117 40.800 0.099 0.000 0.883 63 D HN 0.070 nan 8.370 nan 0.000 0.525 64 K N 0.749 121.068 120.400 -0.135 0.000 2.620 64 K HA 0.045 4.363 4.320 -0.003 0.000 0.234 64 K C -0.813 175.478 176.600 -0.515 0.000 1.194 64 K CA -0.058 56.068 56.287 -0.269 0.000 1.186 64 K CB -1.609 30.710 32.500 -0.301 0.000 1.270 64 K HN 0.180 nan 8.250 nan 0.000 0.235 65 F N 0.299 120.211 119.950 -0.063 0.000 3.397 65 F HA 0.126 4.652 4.527 -0.003 0.000 0.406 65 F C -0.354 175.374 175.800 -0.121 0.000 1.166 65 F CA -1.231 56.707 58.000 -0.102 0.000 1.322 65 F CB 0.285 39.251 39.000 -0.056 0.000 2.322 65 F HN -0.011 nan 8.300 nan 0.000 0.709 66 L N 4.279 125.502 121.223 0.001 0.000 2.439 66 L HA 0.635 4.974 4.340 -0.003 0.000 0.269 66 L C -0.057 176.742 176.870 -0.117 0.000 1.179 66 L CA -0.060 54.753 54.840 -0.044 0.000 0.828 66 L CB 0.664 42.684 42.059 -0.064 0.000 1.106 66 L HN 0.478 nan 8.230 nan 0.000 0.467 67 I N 1.973 122.485 120.570 -0.096 0.000 2.894 67 I HA 0.597 4.765 4.170 -0.003 0.000 0.302 67 I C -1.660 174.422 176.117 -0.058 0.000 1.188 67 I CA -0.602 60.606 61.300 -0.153 0.000 1.014 67 I CB 2.373 40.290 38.000 -0.138 0.000 1.242 67 I HN 0.822 nan 8.210 nan 0.000 0.430 68 N N 2.492 121.172 118.700 -0.034 0.000 2.537 68 N HA 0.261 4.999 4.740 -0.003 0.000 0.281 68 N C -1.787 173.796 175.510 0.121 0.000 1.097 68 N CA -0.860 52.212 53.050 0.035 0.000 0.964 68 N CB 1.202 39.693 38.487 0.008 0.000 1.588 68 N HN 0.800 nan 8.380 nan 0.000 0.511 69 H N 1.756 120.832 119.070 0.011 0.000 2.562 69 H HA 0.479 5.033 4.556 -0.002 0.000 0.314 69 H C 0.046 175.373 175.328 -0.001 0.000 1.079 69 H CA -0.325 55.732 56.048 0.014 0.000 1.349 69 H CB 1.522 31.285 29.762 0.001 0.000 1.432 69 H HN 0.823 nan 8.280 nan 0.000 0.479 70 A N 3.500 126.327 122.820 0.012 0.000 2.312 70 A HA 0.170 4.489 4.320 -0.003 0.000 0.215 70 A C 0.241 177.739 177.584 -0.143 0.000 1.256 70 A CA 0.225 52.221 52.037 -0.068 0.000 0.966 70 A CB 0.712 19.706 19.000 -0.009 0.000 1.053 70 A HN 0.492 nan 8.150 nan 0.000 0.510 71 S N -1.106 114.476 115.700 -0.197 0.000 2.547 71 S HA 0.386 4.854 4.470 -0.003 0.000 0.270 71 S C 0.475 174.956 174.600 -0.199 0.000 1.150 71 S CA -0.108 57.986 58.200 -0.175 0.000 0.850 71 S CB 0.689 63.851 63.200 -0.064 0.000 1.118 71 S HN 0.902 nan 8.310 nan 0.000 0.461 72 L N 1.687 122.811 121.223 -0.164 0.000 2.651 72 L HA 0.219 4.557 4.340 -0.003 0.000 0.236 72 L C 1.013 177.880 176.870 -0.005 0.000 1.173 72 L CA 1.572 56.355 54.840 -0.095 0.000 0.843 72 L CB -0.896 41.089 42.059 -0.123 0.000 0.964 72 L HN 0.588 nan 8.230 nan 0.000 0.454 73 T N -0.699 113.863 114.554 0.014 0.000 3.003 73 T HA 0.399 4.747 4.350 -0.003 0.000 0.261 73 T C -0.080 174.675 174.700 0.091 0.000 1.003 73 T CA -0.160 61.969 62.100 0.049 0.000 0.917 73 T CB 0.492 69.374 68.868 0.023 0.000 1.084 73 T HN 0.111 nan 8.240 nan 0.000 0.522 74 L N 1.121 122.415 121.223 0.119 0.000 2.422 74 L HA 0.817 5.155 4.340 -0.003 0.000 0.264 74 L C -1.170 175.850 176.870 0.250 0.000 0.984 74 L CA -0.346 54.581 54.840 0.146 0.000 0.819 74 L CB 2.409 44.521 42.059 0.089 0.000 1.330 74 L HN -0.042 nan 8.230 nan 0.000 0.410 75 S N 1.669 117.511 115.700 0.236 0.000 2.535 75 S HA 0.876 5.344 4.470 -0.003 0.000 0.272 75 S C -1.181 173.588 174.600 0.283 0.000 1.149 75 S CA 0.152 58.518 58.200 0.277 0.000 0.888 75 S CB 1.374 64.720 63.200 0.243 0.000 1.110 75 S HN 1.012 nan 8.310 nan 0.000 0.463 76 T N 2.092 116.706 114.554 0.100 0.000 2.903 76 T HA 0.673 5.021 4.350 -0.003 0.000 0.299 76 T C -1.220 173.090 174.700 -0.650 0.000 1.093 76 T CA -0.885 61.119 62.100 -0.161 0.000 1.002 76 T CB 1.612 70.410 68.868 -0.118 0.000 1.127 76 T HN 0.780 nan 8.240 nan 0.000 0.488 77 L N 2.389 122.957 121.223 -1.092 0.000 2.341 77 L HA 0.798 5.136 4.340 -0.003 0.000 0.278 77 L C -0.893 175.631 176.870 -0.576 0.000 1.005 77 L CA -0.194 53.988 54.840 -1.096 0.000 0.818 77 L CB 1.582 42.624 42.059 -1.696 0.000 1.259 77 L HN 1.127 nan 8.230 nan 0.000 0.418 78 T N 4.051 118.394 114.554 -0.351 0.000 2.963 78 T HA 0.255 4.603 4.350 -0.003 0.000 0.328 78 T C 0.753 175.369 174.700 -0.141 0.000 1.048 78 T CA -0.109 61.856 62.100 -0.225 0.000 1.033 78 T CB 0.982 69.750 68.868 -0.166 0.000 1.010 78 T HN 0.556 nan 8.240 nan 0.000 0.469 79 V N 5.076 124.915 119.914 -0.125 0.000 2.282 79 V HA 0.124 4.242 4.120 -0.003 0.000 0.227 79 V C 1.449 177.469 176.094 -0.122 0.000 0.985 79 V CA 3.047 65.363 62.300 0.026 0.000 1.002 79 V CB -0.344 31.467 31.823 -0.019 0.000 0.655 79 V HN 1.261 nan 8.190 nan 0.000 0.484 80 T N -4.205 110.257 114.554 -0.155 0.000 2.558 80 T HA 0.197 4.545 4.350 -0.003 0.000 0.223 80 T C 0.870 175.478 174.700 -0.153 0.000 1.344 80 T CA 0.551 62.544 62.100 -0.177 0.000 1.124 80 T CB -0.094 68.627 68.868 -0.246 0.000 2.089 80 T HN 1.045 nan 8.240 nan 0.000 0.420 81 S N 1.949 117.551 115.700 -0.164 0.000 2.116 81 S HA 0.547 5.015 4.470 -0.003 0.000 0.173 81 S C 0.753 175.183 174.600 -0.284 0.000 1.419 81 S CA 0.172 58.242 58.200 -0.217 0.000 2.163 81 S CB -1.058 62.009 63.200 -0.222 0.000 0.340 81 S HN 2.209 nan 8.310 nan 0.000 0.358 82 A N 0.039 122.541 122.820 -0.529 0.000 1.819 82 A HA 0.520 4.838 4.320 -0.003 0.000 0.279 82 A C -1.006 176.263 177.584 -0.525 0.000 1.037 82 A CA -0.703 51.118 52.037 -0.360 0.000 0.917 82 A CB -0.384 18.491 19.000 -0.208 0.000 1.193 82 A HN 0.723 nan 8.150 nan 0.000 0.343 83 H N 2.516 121.622 119.070 0.060 0.000 2.961 83 H HA 0.447 5.001 4.556 -0.003 0.000 0.371 83 H C -2.143 173.242 175.328 0.095 0.000 1.190 83 H CA -1.270 54.818 56.048 0.067 0.000 1.138 83 H CB 1.841 31.630 29.762 0.045 0.000 1.816 83 H HN 0.299 nan 8.280 nan 0.000 0.551 84 P HA -0.289 nan 4.420 nan 0.000 0.222 84 P C 0.850 178.258 177.300 0.181 0.000 1.155 84 P CA 1.725 64.950 63.100 0.208 0.000 0.890 84 P CB 0.407 32.220 31.700 0.188 0.000 0.790 85 E N -0.232 120.059 120.200 0.152 0.000 2.200 85 E HA -0.223 4.126 4.350 -0.003 0.000 0.211 85 E C 1.351 177.971 176.600 0.034 0.000 1.048 85 E CA 1.449 57.896 56.400 0.079 0.000 0.851 85 E CB -0.421 29.337 29.700 0.097 0.000 0.747 85 E HN 0.507 nan 8.360 nan 0.000 0.462 86 D N -0.356 120.119 120.400 0.126 0.000 2.359 86 D HA 0.048 4.686 4.640 -0.003 0.000 0.284 86 D C 0.286 176.744 176.300 0.263 0.000 1.176 86 D CA 0.221 54.331 54.000 0.182 0.000 1.011 86 D CB -0.048 40.901 40.800 0.249 0.000 1.010 86 D HN -0.133 nan 8.370 nan 0.000 0.333 87 S N -0.738 115.175 115.700 0.355 0.000 3.766 87 S HA -0.119 4.349 4.470 -0.003 0.000 0.416 87 S C -0.073 174.845 174.600 0.531 0.000 0.902 87 S CA 0.569 59.013 58.200 0.407 0.000 1.283 87 S CB -1.038 62.376 63.200 0.357 0.000 0.891 87 S HN 0.504 nan 8.310 nan 0.000 0.556 88 S N -0.175 115.833 115.700 0.514 0.000 2.788 88 S HA 0.897 5.365 4.470 -0.003 0.000 0.291 88 S C -0.815 174.022 174.600 0.394 0.000 1.061 88 S CA -0.688 57.757 58.200 0.409 0.000 0.923 88 S CB 0.929 64.183 63.200 0.090 0.000 1.339 88 S HN 0.342 nan 8.310 nan 0.000 0.591 89 F N 1.506 121.344 119.950 -0.187 0.000 2.445 89 F HA 0.493 5.018 4.527 -0.002 0.000 0.348 89 F C -1.251 174.416 175.800 -0.221 0.000 1.125 89 F CA -0.801 57.151 58.000 -0.079 0.000 0.983 89 F CB 1.298 40.287 39.000 -0.018 0.000 1.198 89 F HN 0.475 nan 8.300 nan 0.000 0.436 90 Y N 4.347 124.792 120.300 0.242 0.000 2.342 90 Y HA 0.765 5.313 4.550 -0.002 0.000 0.334 90 Y C 0.440 176.479 175.900 0.232 0.000 1.067 90 Y CA -0.743 57.515 58.100 0.264 0.000 1.128 90 Y CB 1.205 39.829 38.460 0.274 0.000 1.200 90 Y HN 0.401 nan 8.280 nan 0.000 0.464 91 I N 1.086 121.823 120.570 0.278 0.000 2.913 91 I HA 0.713 4.881 4.170 -0.003 0.000 0.302 91 I C -0.045 175.851 176.117 -0.369 0.000 1.246 91 I CA -1.412 59.887 61.300 -0.001 0.000 1.010 91 I CB 0.791 38.836 38.000 0.075 0.000 1.259 91 I HN 0.979 nan 8.210 nan 0.000 0.434 92 c N 1.704 119.877 118.600 -0.712 0.000 2.824 92 c HA 1.057 5.625 4.570 -0.003 0.000 0.405 92 c C 0.402 174.119 174.090 -0.622 0.000 2.178 92 c CA -0.429 55.307 56.329 -0.988 0.000 1.755 92 c CB 1.033 42.718 42.510 -1.376 0.000 2.291 92 c HN 2.790 nan 8.230 nan 0.000 0.462 93 S N -0.922 114.528 115.700 -0.417 0.000 2.715 93 S HA 0.611 5.079 4.470 -0.003 0.000 0.290 93 S C -0.793 173.866 174.600 0.098 0.000 1.008 93 S CA 0.077 58.214 58.200 -0.105 0.000 0.850 93 S CB 0.203 63.384 63.200 -0.032 0.000 1.059 93 S HN 2.342 nan 8.310 nan 0.000 0.455 94 A N 2.639 125.583 122.820 0.207 0.000 3.696 94 A HA 1.029 5.348 4.320 -0.003 0.000 0.156 94 A C -0.198 177.627 177.584 0.402 0.000 1.732 94 A CA -0.868 51.338 52.037 0.282 0.000 1.004 94 A CB 0.212 19.519 19.000 0.511 0.000 1.799 94 A HN 1.594 nan 8.150 nan 0.000 0.665 95 L N -3.487 118.018 121.223 0.471 0.000 3.118 95 L HA 0.546 4.885 4.340 -0.003 0.000 0.269 95 L C -1.314 175.768 176.870 0.353 0.000 0.984 95 L CA -0.380 54.702 54.840 0.404 0.000 1.013 95 L CB 1.625 43.865 42.059 0.301 0.000 1.521 95 L HN 1.109 nan 8.230 nan 0.000 0.400 96 A N -0.029 122.959 122.820 0.281 0.000 2.515 96 A HA 0.970 5.288 4.320 -0.003 0.000 0.296 96 A C 0.128 177.797 177.584 0.141 0.000 1.094 96 A CA 0.461 52.622 52.037 0.207 0.000 0.718 96 A CB 1.903 21.059 19.000 0.261 0.000 1.307 96 A HN 1.550 nan 8.150 nan 0.000 0.408 97 G N -0.464 108.394 108.800 0.097 0.000 1.819 97 G HA2 0.463 4.421 3.960 -0.003 0.000 0.217 97 G HA3 0.463 4.421 3.960 -0.003 0.000 0.217 97 G C 0.283 175.214 174.900 0.052 0.000 1.982 97 G CA 0.800 45.946 45.100 0.076 0.000 1.468 97 G HN 2.766 nan 8.290 nan 0.000 0.474 98 S N -1.044 114.685 115.700 0.049 0.000 3.064 98 S HA 0.510 4.978 4.470 -0.003 0.000 0.235 98 S C 0.633 175.254 174.600 0.034 0.000 0.563 98 S CA 0.723 58.942 58.200 0.032 0.000 1.045 98 S CB -0.856 62.357 63.200 0.021 0.000 1.042 98 S HN 2.654 nan 8.310 nan 0.000 0.618 99 G N 3.630 112.447 108.800 0.028 0.000 2.064 99 G HA2 0.032 3.991 3.960 -0.003 0.000 0.243 99 G HA3 0.032 3.991 3.960 -0.003 0.000 0.243 99 G C 0.590 175.511 174.900 0.036 0.000 0.594 99 G CA 1.309 46.426 45.100 0.029 0.000 1.003 99 G HN 1.828 nan 8.290 nan 0.000 0.403 100 S N -0.668 115.061 115.700 0.047 0.000 3.728 100 S HA 0.851 5.320 4.470 -0.003 0.000 0.253 100 S C 0.227 174.861 174.600 0.057 0.000 1.032 100 S CA 0.090 58.319 58.200 0.049 0.000 1.323 100 S CB 1.819 65.051 63.200 0.052 0.000 1.223 100 S HN 0.738 nan 8.310 nan 0.000 0.728 101 S N 0.382 116.117 115.700 0.058 0.000 2.631 101 S HA 0.359 4.827 4.470 -0.003 0.000 0.159 101 S C -0.477 174.156 174.600 0.056 0.000 0.896 101 S CA -0.073 58.163 58.200 0.061 0.000 1.022 101 S CB 0.040 63.270 63.200 0.050 0.000 1.722 101 S HN 0.849 nan 8.310 nan 0.000 0.520 102 T N -1.513 113.078 114.554 0.062 0.000 3.123 102 T HA 0.317 4.665 4.350 -0.003 0.000 0.266 102 T C -0.249 174.481 174.700 0.051 0.000 0.873 102 T CA 0.444 62.575 62.100 0.051 0.000 0.854 102 T CB 0.564 69.458 68.868 0.043 0.000 1.254 102 T HN 0.583 nan 8.240 nan 0.000 0.570 106 Q N 2.035 121.943 119.800 0.180 0.000 2.374 106 Q HA 0.725 5.064 4.340 -0.003 0.000 0.250 106 Q C -1.786 174.411 176.000 0.328 0.000 0.918 106 Q CA -0.340 55.574 55.803 0.185 0.000 0.778 106 Q CB 1.270 30.152 28.738 0.239 0.000 1.328 106 Q HN 0.722 nan 8.270 nan 0.000 0.445 107 Y N 0.310 120.684 120.300 0.123 0.000 2.794 107 Y HA -0.050 4.499 4.550 -0.002 0.000 0.362 107 Y C -1.599 174.489 175.900 0.313 0.000 0.917 107 Y CA -0.584 57.595 58.100 0.132 0.000 1.661 107 Y CB -0.259 38.203 38.460 0.004 0.000 1.911 107 Y HN 0.579 nan 8.280 nan 0.000 0.604 108 F N -0.582 119.507 119.950 0.231 0.000 2.741 108 F HA 0.740 5.266 4.527 -0.002 0.000 0.313 108 F C 0.212 176.064 175.800 0.087 0.000 1.153 108 F CA -0.208 57.857 58.000 0.109 0.000 0.931 108 F CB 2.239 41.244 39.000 0.008 0.000 1.335 108 F HN 0.628 nan 8.300 nan 0.000 0.460 109 G N 0.762 109.601 108.800 0.064 0.000 2.642 109 G HA2 0.550 4.508 3.960 -0.003 0.000 0.293 109 G HA3 0.550 4.508 3.960 -0.003 0.000 0.293 109 G C -2.521 172.424 174.900 0.074 0.000 1.341 109 G CA -1.500 43.618 45.100 0.029 0.000 0.916 109 G HN 0.359 nan 8.290 nan 0.000 0.474 110 P HA 0.049 nan 4.420 nan 0.000 0.225 110 P C 1.277 178.597 177.300 0.033 0.000 1.141 110 P CA 1.728 64.845 63.100 0.028 0.000 0.774 110 P CB -0.164 31.514 31.700 -0.038 0.000 0.760 111 G N -0.959 107.866 108.800 0.043 0.000 2.953 111 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.421 111 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.421 111 G C -0.356 174.519 174.900 -0.043 0.000 1.531 111 G CA -0.171 44.968 45.100 0.065 0.000 0.971 111 G HN 0.448 nan 8.290 nan 0.000 0.558 112 T N -0.031 114.481 114.554 -0.070 0.000 2.933 112 T HA 0.625 4.973 4.350 -0.003 0.000 0.305 112 T C 0.003 174.523 174.700 -0.301 0.000 1.092 112 T CA -0.577 61.431 62.100 -0.153 0.000 1.008 112 T CB 1.036 69.909 68.868 0.008 0.000 1.102 112 T HN 0.737 nan 8.240 nan 0.000 0.469 113 R N 2.828 123.107 120.500 -0.369 0.000 2.216 113 R HA 0.474 4.812 4.340 -0.003 0.000 0.332 113 R C -0.835 175.485 176.300 0.032 0.000 1.056 113 R CA -0.672 55.268 56.100 -0.267 0.000 0.901 113 R CB 0.704 30.989 30.300 -0.025 0.000 1.039 113 R HN 0.419 nan 8.270 nan 0.000 0.456 114 L N 2.704 124.039 121.223 0.186 0.000 2.313 114 L HA 0.447 4.785 4.340 -0.003 0.000 0.283 114 L C -0.764 176.254 176.870 0.247 0.000 1.013 114 L CA 0.219 55.185 54.840 0.211 0.000 0.816 114 L CB 2.155 44.411 42.059 0.329 0.000 1.236 114 L HN 0.447 nan 8.230 nan 0.000 0.419 115 T N 4.075 118.733 114.554 0.175 0.000 2.893 115 T HA 0.682 5.030 4.350 -0.003 0.000 0.291 115 T C -0.954 173.824 174.700 0.131 0.000 1.028 115 T CA -0.359 61.852 62.100 0.185 0.000 0.995 115 T CB 1.779 70.767 68.868 0.201 0.000 1.051 115 T HN 0.514 nan 8.240 nan 0.000 0.470 116 V N 1.818 121.823 119.914 0.151 0.000 2.564 116 V HA 0.512 4.631 4.120 -0.003 0.000 0.259 116 V C -0.278 175.912 176.094 0.159 0.000 0.936 116 V CA -0.915 61.461 62.300 0.127 0.000 0.867 116 V CB -0.501 31.389 31.823 0.113 0.000 1.076 116 V HN 0.683 nan 8.190 nan 0.000 0.476 117 L N 1.534 122.853 121.223 0.160 0.000 2.490 117 L HA 0.847 5.185 4.340 -0.003 0.000 0.245 117 L C 0.303 177.266 176.870 0.155 0.000 1.185 117 L CA -0.236 54.721 54.840 0.197 0.000 0.813 117 L CB 1.051 43.258 42.059 0.247 0.000 1.233 117 L HN 0.770 nan 8.230 nan 0.000 0.489 118 E N -0.928 119.362 120.200 0.150 0.000 2.409 118 E HA 0.134 4.482 4.350 -0.003 0.000 0.280 118 E C -1.236 175.425 176.600 0.102 0.000 1.079 118 E CA -0.582 55.887 56.400 0.116 0.000 0.840 118 E CB 1.371 31.140 29.700 0.114 0.000 1.309 118 E HN 0.566 nan 8.360 nan 0.000 0.447 119 D N 1.804 122.251 120.400 0.079 0.000 2.708 119 D HA -0.211 4.427 4.640 -0.003 0.000 0.236 119 D C 0.634 176.981 176.300 0.078 0.000 1.146 119 D CA 0.986 55.026 54.000 0.066 0.000 0.662 119 D CB -0.782 40.052 40.800 0.057 0.000 1.059 119 D HN 0.545 nan 8.370 nan 0.000 0.428 120 L N 0.685 121.963 121.223 0.090 0.000 2.350 120 L HA -0.352 3.987 4.340 -0.003 0.000 0.250 120 L C 2.166 179.110 176.870 0.123 0.000 1.109 120 L CA 4.737 59.644 54.840 0.112 0.000 0.820 120 L CB -1.446 40.660 42.059 0.080 0.000 0.977 120 L HN 1.030 nan 8.230 nan 0.000 0.423 121 K N -0.698 119.758 120.400 0.094 0.000 3.156 121 K HA -0.288 4.030 4.320 -0.003 0.000 0.266 121 K C 0.648 177.373 176.600 0.208 0.000 0.966 121 K CA 1.564 57.925 56.287 0.124 0.000 0.719 121 K CB -2.992 29.581 32.500 0.123 0.000 1.333 121 K HN 0.842 nan 8.250 nan 0.000 0.468 122 N N -1.366 117.439 118.700 0.174 0.000 2.019 122 N HA 0.602 5.341 4.740 -0.003 0.000 0.182 122 N C 0.292 176.049 175.510 0.412 0.000 1.142 122 N CA 0.947 54.170 53.050 0.289 0.000 0.960 122 N CB 0.032 38.623 38.487 0.173 0.000 1.003 122 N HN 0.814 nan 8.380 nan 0.000 0.417 123 F N -1.548 118.510 119.950 0.180 0.000 2.306 123 F HA -0.058 4.467 4.527 -0.002 0.000 0.316 123 F C -2.466 173.453 175.800 0.199 0.000 1.019 123 F CA -0.992 57.105 58.000 0.162 0.000 0.850 123 F CB -0.044 39.044 39.000 0.146 0.000 3.558 123 F HN 0.201 nan 8.300 nan 0.000 0.310 124 P HA 0.387 nan 4.420 nan 0.000 0.279 124 P C -2.896 174.615 177.300 0.352 0.000 1.282 124 P CA -1.346 61.912 63.100 0.264 0.000 0.788 124 P CB 1.035 32.824 31.700 0.148 0.000 1.139 125 P HA 0.330 nan 4.420 nan 0.000 0.305 125 P C -0.697 176.695 177.300 0.153 0.000 1.387 125 P CA -0.433 62.836 63.100 0.281 0.000 0.903 125 P CB 1.449 33.153 31.700 0.008 0.000 0.979 126 E N 2.796 123.101 120.200 0.176 0.000 2.331 126 E HA 0.384 4.733 4.350 -0.003 0.000 0.272 126 E C -0.979 175.668 176.600 0.078 0.000 1.036 126 E CA -0.614 55.847 56.400 0.102 0.000 0.864 126 E CB 0.906 30.664 29.700 0.096 0.000 1.035 126 E HN 0.172 nan 8.360 nan 0.000 0.408 127 V N 1.929 121.855 119.914 0.020 0.000 3.040 127 V HA 0.869 4.987 4.120 -0.003 0.000 0.312 127 V C -0.571 175.493 176.094 -0.051 0.000 1.115 127 V CA -0.504 61.786 62.300 -0.017 0.000 0.998 127 V CB 1.637 33.414 31.823 -0.076 0.000 1.042 127 V HN 0.892 nan 8.190 nan 0.000 0.433 128 A N 1.929 124.700 122.820 -0.081 0.000 2.610 128 A HA 0.916 5.235 4.320 -0.003 0.000 0.291 128 A C -1.751 175.698 177.584 -0.225 0.000 1.086 128 A CA -0.544 51.387 52.037 -0.177 0.000 0.677 128 A CB 1.986 20.835 19.000 -0.252 0.000 1.278 128 A HN 0.740 nan 8.150 nan 0.000 0.414 129 V N 0.510 120.247 119.914 -0.295 0.000 2.735 129 V HA 0.646 4.764 4.120 -0.003 0.000 0.310 129 V C -1.231 174.680 176.094 -0.305 0.000 1.061 129 V CA -0.348 61.852 62.300 -0.167 0.000 0.913 129 V CB 1.571 33.365 31.823 -0.048 0.000 1.005 129 V HN 0.708 nan 8.190 nan 0.000 0.428 130 F N 1.442 121.448 119.950 0.094 0.000 2.458 130 F HA 0.544 5.069 4.527 -0.003 0.000 0.330 130 F C 0.666 176.498 175.800 0.054 0.000 1.082 130 F CA -0.626 57.418 58.000 0.074 0.000 0.995 130 F CB 1.371 40.398 39.000 0.046 0.000 1.170 130 F HN 0.440 nan 8.300 nan 0.000 0.478 131 E N 3.292 123.626 120.200 0.223 0.000 2.283 131 E HA 0.295 4.644 4.350 -0.003 0.000 0.271 131 E C -2.156 174.415 176.600 -0.048 0.000 1.031 131 E CA -1.854 54.609 56.400 0.105 0.000 0.868 131 E CB 0.527 30.436 29.700 0.349 0.000 1.094 131 E HN 0.280 nan 8.360 nan 0.000 0.401 132 P HA -0.030 nan 4.420 nan 0.000 0.271 132 P C -0.496 176.750 177.300 -0.091 0.000 1.244 132 P CA -0.197 62.716 63.100 -0.312 0.000 0.793 132 P CB 0.680 32.004 31.700 -0.628 0.000 0.984 133 S N -0.869 114.796 115.700 -0.059 0.000 2.607 133 S HA 0.451 4.919 4.470 -0.003 0.000 0.272 133 S C 1.315 175.940 174.600 0.041 0.000 1.166 133 S CA 0.137 58.343 58.200 0.010 0.000 1.021 133 S CB -0.396 62.805 63.200 0.001 0.000 1.113 133 S HN 0.583 nan 8.310 nan 0.000 0.531 134 E N -0.962 119.269 120.200 0.052 0.000 2.465 134 E HA 0.543 4.891 4.350 -0.003 0.000 0.209 134 E C 1.764 178.394 176.600 0.050 0.000 0.951 134 E CA 0.497 56.936 56.400 0.064 0.000 0.997 134 E CB -0.791 28.948 29.700 0.065 0.000 1.025 134 E HN 0.787 nan 8.360 nan 0.000 0.500 135 A N 0.796 123.639 122.820 0.037 0.000 1.874 135 A HA -0.032 4.287 4.320 -0.003 0.000 0.214 135 A C 2.149 179.763 177.584 0.050 0.000 1.189 135 A CA 1.654 53.714 52.037 0.038 0.000 0.615 135 A CB -0.110 18.904 19.000 0.024 0.000 0.830 135 A HN 0.440 nan 8.150 nan 0.000 0.443 136 E N -0.147 120.068 120.200 0.025 0.000 2.047 136 E HA -0.137 4.211 4.350 -0.003 0.000 0.191 136 E C 1.788 178.399 176.600 0.019 0.000 0.987 136 E CA 1.035 57.443 56.400 0.013 0.000 0.799 136 E CB -0.130 29.550 29.700 -0.034 0.000 0.752 136 E HN 0.465 nan 8.360 nan 0.000 0.449 137 I N 1.293 121.877 120.570 0.022 0.000 2.423 137 I HA -0.191 3.977 4.170 -0.003 0.000 0.254 137 I C 1.390 177.545 176.117 0.064 0.000 1.151 137 I CA 1.157 62.486 61.300 0.048 0.000 1.421 137 I CB -1.109 36.942 38.000 0.084 0.000 1.079 137 I HN 0.033 nan 8.210 nan 0.000 0.431 138 S N -0.199 115.545 115.700 0.072 0.000 2.528 138 S HA 0.481 4.949 4.470 -0.003 0.000 0.303 138 S C 0.316 175.013 174.600 0.161 0.000 1.123 138 S CA -0.343 57.912 58.200 0.091 0.000 1.138 138 S CB -0.042 63.202 63.200 0.073 0.000 0.984 138 S HN 0.505 nan 8.310 nan 0.000 0.474 139 H N 1.329 120.405 119.070 0.010 0.000 3.203 139 H HA -0.110 4.445 4.556 -0.003 0.000 0.255 139 H C 0.398 175.725 175.328 -0.001 0.000 1.281 139 H CA 1.118 57.169 56.048 0.004 0.000 1.211 139 H CB -1.416 28.346 29.762 0.000 0.000 1.230 139 H HN 0.629 nan 8.280 nan 0.000 0.373 140 T N -0.835 113.685 114.554 -0.057 0.000 3.559 140 T HA -0.066 4.283 4.350 -0.003 0.000 0.295 140 T C 0.347 175.027 174.700 -0.034 0.000 0.876 140 T CA 0.232 62.280 62.100 -0.087 0.000 0.922 140 T CB -0.170 68.660 68.868 -0.063 0.000 1.129 140 T HN 0.188 nan 8.240 nan 0.000 0.726 141 Q N 0.742 120.545 119.800 0.006 0.000 2.450 141 Q HA -0.167 4.171 4.340 -0.003 0.000 0.255 141 Q C -0.263 175.756 176.000 0.031 0.000 1.003 141 Q CA 1.364 57.185 55.803 0.030 0.000 1.097 141 Q CB -1.469 27.287 28.738 0.030 0.000 1.544 141 Q HN 0.610 nan 8.270 nan 0.000 0.531 142 K N -0.629 119.773 120.400 0.003 0.000 2.281 142 K HA 0.755 5.074 4.320 -0.003 0.000 0.242 142 K C -0.471 176.098 176.600 -0.052 0.000 0.971 142 K CA -0.102 56.180 56.287 -0.009 0.000 0.834 142 K CB 1.856 34.333 32.500 -0.038 0.000 1.181 142 K HN 0.062 nan 8.250 nan 0.000 0.435 143 A N 1.614 124.382 122.820 -0.087 0.000 2.802 143 A HA 0.204 4.522 4.320 -0.003 0.000 0.344 143 A C -0.248 177.143 177.584 -0.321 0.000 1.215 143 A CA -0.517 51.375 52.037 -0.242 0.000 0.821 143 A CB 0.364 19.187 19.000 -0.295 0.000 1.099 143 A HN 0.597 nan 8.150 nan 0.000 0.479 144 T N 1.756 116.143 114.554 -0.279 0.000 2.869 144 T HA 0.545 4.894 4.350 -0.003 0.000 0.295 144 T C -0.300 174.187 174.700 -0.355 0.000 0.987 144 T CA -0.017 61.899 62.100 -0.307 0.000 1.109 144 T CB -0.186 68.553 68.868 -0.215 0.000 0.932 144 T HN 0.236 nan 8.240 nan 0.000 0.518 145 L N 4.894 125.848 121.223 -0.449 0.000 2.330 145 L HA 0.712 5.050 4.340 -0.003 0.000 0.271 145 L C -0.103 176.729 176.870 -0.064 0.000 1.013 145 L CA -0.703 53.951 54.840 -0.311 0.000 0.816 145 L CB 2.011 43.803 42.059 -0.446 0.000 1.287 145 L HN 0.540 nan 8.230 nan 0.000 0.435 146 V N 0.282 120.357 119.914 0.269 0.000 2.864 146 V HA 0.595 4.714 4.120 -0.003 0.000 0.314 146 V C -0.755 175.653 176.094 0.524 0.000 1.073 146 V CA -0.698 61.841 62.300 0.398 0.000 0.956 146 V CB 2.206 34.150 31.823 0.201 0.000 1.023 146 V HN 0.885 nan 8.190 nan 0.000 0.435 147 c N 4.608 123.439 118.600 0.384 0.000 2.563 147 c HA 0.813 5.381 4.570 -0.003 0.000 0.314 147 c C -0.900 173.281 174.090 0.151 0.000 1.199 147 c CA -0.479 55.912 56.329 0.104 0.000 1.564 147 c CB 0.703 43.043 42.510 -0.284 0.000 2.173 147 c HN 0.919 nan 8.230 nan 0.000 0.485 148 L N 4.511 125.824 121.223 0.149 0.000 2.409 148 L HA 0.744 5.082 4.340 -0.003 0.000 0.272 148 L C -0.113 176.838 176.870 0.134 0.000 0.980 148 L CA -0.132 54.815 54.840 0.178 0.000 0.826 148 L CB 1.729 43.958 42.059 0.282 0.000 1.268 148 L HN 0.887 nan 8.230 nan 0.000 0.407 149 A N 2.378 125.303 122.820 0.176 0.000 2.337 149 A HA 0.839 5.157 4.320 -0.003 0.000 0.329 149 A C -0.536 177.362 177.584 0.523 0.000 1.146 149 A CA -0.381 51.790 52.037 0.224 0.000 0.800 149 A CB 1.857 20.866 19.000 0.015 0.000 1.220 149 A HN 0.593 nan 8.150 nan 0.000 0.472 150 T N -0.417 114.459 114.554 0.536 0.000 2.821 150 T HA 0.569 4.918 4.350 -0.003 0.000 0.306 150 T C 0.843 175.721 174.700 0.298 0.000 1.313 150 T CA 0.852 63.159 62.100 0.345 0.000 1.012 150 T CB 0.874 69.842 68.868 0.167 0.000 1.298 150 T HN 2.545 nan 8.240 nan 0.000 0.502 151 G N 1.827 110.642 108.800 0.025 0.000 2.458 151 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.237 151 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.237 151 G C 0.246 175.203 174.900 0.094 0.000 1.113 151 G CA 0.519 45.632 45.100 0.021 0.000 0.655 151 G HN 1.709 nan 8.290 nan 0.000 0.513 152 F N 1.293 121.366 119.950 0.204 0.000 2.608 152 F HA 0.584 5.109 4.527 -0.003 0.000 0.380 152 F C 1.055 177.058 175.800 0.338 0.000 1.083 152 F CA -0.521 57.630 58.000 0.250 0.000 1.266 152 F CB 0.110 39.209 39.000 0.165 0.000 1.076 152 F HN 0.284 nan 8.300 nan 0.000 0.574 153 Y N 3.928 124.384 120.300 0.260 0.000 2.618 153 Y HA 0.263 4.811 4.550 -0.003 0.000 0.236 153 Y C -1.413 174.543 175.900 0.092 0.000 0.993 153 Y CA -0.799 57.410 58.100 0.182 0.000 1.043 153 Y CB -0.708 37.877 38.460 0.209 0.000 1.041 153 Y HN 0.357 nan 8.280 nan 0.000 0.468 154 P HA -0.156 nan 4.420 nan 0.000 0.214 154 P C -1.362 175.788 177.300 -0.249 0.000 0.970 154 P CA 0.997 63.833 63.100 -0.440 0.000 1.047 154 P CB -0.517 31.162 31.700 -0.035 0.000 1.015 155 D N 3.086 123.077 120.400 -0.682 0.000 2.680 155 D HA -0.152 4.486 4.640 -0.003 0.000 0.245 155 D C -0.197 175.748 176.300 -0.591 0.000 1.209 155 D CA 0.739 54.344 54.000 -0.658 0.000 1.413 155 D CB -0.687 39.555 40.800 -0.929 0.000 1.144 155 D HN 0.494 nan 8.370 nan 0.000 0.499 156 H N 0.017 119.073 119.070 -0.023 0.000 3.239 156 H HA 0.343 4.898 4.556 -0.002 0.000 0.320 156 H C -0.153 175.184 175.328 0.016 0.000 1.074 156 H CA -0.678 55.377 56.048 0.010 0.000 1.553 156 H CB 1.410 31.177 29.762 0.008 0.000 1.752 156 H HN 0.235 nan 8.280 nan 0.000 0.513 157 V N 0.220 120.183 119.914 0.081 0.000 3.258 157 V HA 0.618 4.737 4.120 -0.003 0.000 0.299 157 V C -0.764 175.339 176.094 0.016 0.000 1.376 157 V CA -1.010 61.264 62.300 -0.043 0.000 1.063 157 V CB 3.205 34.828 31.823 -0.333 0.000 1.103 157 V HN 0.601 nan 8.190 nan 0.000 0.451 158 E N 0.274 120.456 120.200 -0.030 0.000 2.340 158 E HA 0.649 4.998 4.350 -0.003 0.000 0.273 158 E C -0.523 176.046 176.600 -0.052 0.000 0.891 158 E CA -0.876 55.532 56.400 0.012 0.000 0.757 158 E CB 2.380 32.141 29.700 0.101 0.000 1.231 158 E HN 0.823 nan 8.360 nan 0.000 0.439 159 L N 1.763 122.975 121.223 -0.019 0.000 2.539 159 L HA 0.537 4.875 4.340 -0.003 0.000 0.160 159 L C 0.419 177.258 176.870 -0.051 0.000 1.447 159 L CA -0.357 54.457 54.840 -0.043 0.000 3.093 159 L CB -0.882 41.194 42.059 0.028 0.000 2.998 159 L HN 0.555 nan 8.230 nan 0.000 1.023 160 S N -1.111 114.606 115.700 0.028 0.000 3.066 160 S HA -0.145 4.323 4.470 -0.003 0.000 0.845 160 S C -0.449 174.163 174.600 0.020 0.000 0.957 160 S CA -0.039 58.209 58.200 0.081 0.000 1.344 160 S CB -0.896 62.336 63.200 0.053 0.000 0.987 160 S HN 0.454 nan 8.310 nan 0.000 0.359 161 W N 2.595 123.873 121.300 -0.037 0.000 1.833 161 W HA 0.557 5.216 4.660 -0.002 0.000 0.390 161 W C 0.990 177.475 176.519 -0.057 0.000 1.680 161 W CA 1.089 58.389 57.345 -0.075 0.000 1.828 161 W CB 0.189 29.576 29.460 -0.123 0.000 1.357 161 W HN 0.888 nan 8.180 nan 0.000 0.720 162 W N 0.463 121.891 121.300 0.212 0.000 2.802 162 W HA 0.585 5.243 4.660 -0.003 0.000 0.331 162 W C -2.010 174.631 176.519 0.204 0.000 1.021 162 W CA -1.255 56.178 57.345 0.148 0.000 1.259 162 W CB 0.276 29.787 29.460 0.086 0.000 1.323 162 W HN 0.201 nan 8.180 nan 0.000 0.432 163 V N 4.661 124.730 119.914 0.259 0.000 2.311 163 V HA 0.349 4.467 4.120 -0.003 0.000 0.275 163 V C 0.067 176.356 176.094 0.325 0.000 1.022 163 V CA -0.904 61.653 62.300 0.429 0.000 0.830 163 V CB 0.909 33.029 31.823 0.495 0.000 1.012 163 V HN 0.846 nan 8.190 nan 0.000 0.452 164 N N 4.836 123.705 118.700 0.281 0.000 2.648 164 N HA -0.194 4.545 4.740 -0.003 0.000 0.265 164 N C 1.157 176.796 175.510 0.216 0.000 1.100 164 N CA 1.355 54.544 53.050 0.230 0.000 0.715 164 N CB -0.878 37.728 38.487 0.198 0.000 0.881 164 N HN 1.310 nan 8.380 nan 0.000 0.548 165 G N -0.693 108.273 108.800 0.277 0.000 3.163 165 G HA2 -0.410 3.549 3.960 -0.003 0.000 0.227 165 G HA3 -0.410 3.549 3.960 -0.003 0.000 0.227 165 G C 0.146 175.123 174.900 0.128 0.000 1.300 165 G CA 1.447 46.651 45.100 0.173 0.000 0.867 165 G HN 0.575 nan 8.290 nan 0.000 0.533 166 K N 1.809 122.278 120.400 0.114 0.000 2.340 166 K HA 0.552 4.871 4.320 -0.003 0.000 0.244 166 K C 0.033 176.671 176.600 0.064 0.000 0.973 166 K CA -0.373 55.960 56.287 0.076 0.000 0.828 166 K CB 1.106 33.639 32.500 0.054 0.000 1.226 166 K HN 0.572 nan 8.250 nan 0.000 0.437 167 E N 0.827 121.040 120.200 0.021 0.000 3.483 167 E HA -0.173 4.175 4.350 -0.003 0.000 0.319 167 E C -0.509 176.062 176.600 -0.048 0.000 0.731 167 E CA 0.345 56.723 56.400 -0.035 0.000 1.104 167 E CB -0.438 29.213 29.700 -0.081 0.000 0.841 167 E HN 0.247 nan 8.360 nan 0.000 0.518 168 V N 3.635 123.522 119.914 -0.045 0.000 3.049 168 V HA 0.571 4.689 4.120 -0.003 0.000 0.309 168 V C -1.161 174.989 176.094 0.094 0.000 1.148 168 V CA -0.280 62.040 62.300 0.033 0.000 0.990 168 V CB 2.071 33.974 31.823 0.135 0.000 1.039 168 V HN 0.981 nan 8.190 nan 0.000 0.430 169 H N 2.319 121.429 119.070 0.068 0.000 3.233 169 H HA 0.580 5.135 4.556 -0.003 0.000 0.351 169 H C -1.175 174.167 175.328 0.022 0.000 1.551 169 H CA 0.044 56.124 56.048 0.055 0.000 1.545 169 H CB 0.202 29.999 29.762 0.058 0.000 2.269 169 H HN 0.791 nan 8.280 nan 0.000 0.701 170 S N 0.344 116.102 115.700 0.096 0.000 2.563 170 S HA 0.563 5.032 4.470 -0.003 0.000 0.279 170 S C 0.874 175.450 174.600 -0.040 0.000 1.155 170 S CA -0.175 58.026 58.200 0.003 0.000 0.928 170 S CB 1.574 64.786 63.200 0.019 0.000 1.107 170 S HN 1.476 nan 8.310 nan 0.000 0.462 171 G N 0.877 109.639 108.800 -0.064 0.000 2.179 171 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.260 171 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.260 171 G C 0.282 175.094 174.900 -0.147 0.000 0.977 171 G CA 0.435 45.477 45.100 -0.098 0.000 0.641 171 G HN 2.203 nan 8.290 nan 0.000 0.533 172 V N -1.425 118.415 119.914 -0.124 0.000 2.686 172 V HA 0.886 5.004 4.120 -0.003 0.000 0.295 172 V C 0.209 176.278 176.094 -0.041 0.000 1.057 172 V CA 0.152 62.372 62.300 -0.134 0.000 1.012 172 V CB 1.864 33.663 31.823 -0.040 0.000 1.006 172 V HN 1.408 nan 8.190 nan 0.000 0.477 173 S N 2.684 118.378 115.700 -0.010 0.000 2.572 173 S HA 0.751 5.219 4.470 -0.003 0.000 0.274 173 S C -0.518 174.130 174.600 0.081 0.000 1.150 173 S CA 0.143 58.357 58.200 0.024 0.000 0.944 173 S CB 1.596 64.789 63.200 -0.010 0.000 1.071 173 S HN 1.835 nan 8.310 nan 0.000 0.479 174 T N 1.196 115.800 114.554 0.084 0.000 2.906 174 T HA 0.541 4.890 4.350 -0.003 0.000 0.295 174 T C -0.964 173.777 174.700 0.069 0.000 1.061 174 T CA -0.811 61.348 62.100 0.100 0.000 1.000 174 T CB 1.267 70.204 68.868 0.114 0.000 1.103 174 T HN 0.514 nan 8.240 nan 0.000 0.486 175 D N 3.857 124.300 120.400 0.071 0.000 2.472 175 D HA 0.108 4.746 4.640 -0.003 0.000 0.237 175 D C -0.866 175.466 176.300 0.053 0.000 1.141 175 D CA -1.011 53.023 54.000 0.058 0.000 0.875 175 D CB 1.290 42.131 40.800 0.068 0.000 1.192 175 D HN 0.478 nan 8.370 nan 0.000 0.450 176 P HA -0.175 nan 4.420 nan 0.000 0.224 176 P C -0.159 177.164 177.300 0.038 0.000 1.142 176 P CA 1.282 64.397 63.100 0.026 0.000 0.778 176 P CB 0.312 32.014 31.700 0.004 0.000 0.764 177 Q N -2.961 116.873 119.800 0.056 0.000 2.889 177 Q HA 0.368 4.706 4.340 -0.003 0.000 0.262 177 Q C -3.332 172.741 176.000 0.122 0.000 0.966 177 Q CA -1.680 54.170 55.803 0.079 0.000 0.858 177 Q CB -0.219 28.549 28.738 0.050 0.000 1.845 177 Q HN -0.195 nan 8.270 nan 0.000 0.464 178 P HA 0.181 nan 4.420 nan 0.000 0.271 178 P C -1.083 176.395 177.300 0.296 0.000 1.216 178 P CA -0.122 63.158 63.100 0.299 0.000 0.771 178 P CB 0.617 32.589 31.700 0.453 0.000 0.864 179 L N 3.646 124.963 121.223 0.156 0.000 2.344 179 L HA 0.381 4.719 4.340 -0.003 0.000 0.272 179 L C 1.000 177.749 176.870 -0.201 0.000 1.035 179 L CA -0.488 54.351 54.840 -0.001 0.000 0.807 179 L CB 0.682 42.732 42.059 -0.015 0.000 1.237 179 L HN 0.264 nan 8.230 nan 0.000 0.442 180 K N 1.983 122.148 120.400 -0.391 0.000 2.339 180 K HA 0.114 4.433 4.320 -0.003 0.000 0.286 180 K C 0.792 177.219 176.600 -0.289 0.000 1.050 180 K CA -0.186 55.768 56.287 -0.555 0.000 0.956 180 K CB 0.818 33.003 32.500 -0.526 0.000 0.990 180 K HN 0.524 nan 8.250 nan 0.000 0.475 181 E N 2.581 122.625 120.200 -0.259 0.000 2.033 181 E HA -0.252 4.096 4.350 -0.003 0.000 0.199 181 E C -0.081 176.438 176.600 -0.135 0.000 1.011 181 E CA 1.339 57.644 56.400 -0.157 0.000 0.815 181 E CB 0.047 29.663 29.700 -0.140 0.000 0.755 181 E HN 0.550 nan 8.360 nan 0.000 0.451 182 Q N 2.118 121.829 119.800 -0.148 0.000 2.509 182 Q HA 0.215 4.553 4.340 -0.003 0.000 0.230 182 Q C -2.342 173.583 176.000 -0.126 0.000 1.089 182 Q CA -2.014 53.720 55.803 -0.115 0.000 0.901 182 Q CB 1.149 29.826 28.738 -0.101 0.000 1.208 182 Q HN 0.122 nan 8.270 nan 0.000 0.529 183 P HA -0.118 nan 4.420 nan 0.000 0.262 183 P C -0.312 176.942 177.300 -0.077 0.000 1.182 183 P CA 0.550 63.588 63.100 -0.102 0.000 0.761 183 P CB 0.614 32.267 31.700 -0.079 0.000 0.795 184 A N 2.972 125.749 122.820 -0.072 0.000 1.978 184 A HA -0.082 4.237 4.320 -0.003 0.000 0.260 184 A C 0.427 177.992 177.584 -0.031 0.000 1.340 184 A CA 1.544 53.557 52.037 -0.040 0.000 0.740 184 A CB -2.445 16.538 19.000 -0.028 0.000 1.189 184 A HN 0.703 nan 8.150 nan 0.000 0.299 185 L N -2.800 118.404 121.223 -0.032 0.000 3.209 185 L HA 0.752 5.091 4.340 -0.003 0.000 0.226 185 L C 0.088 176.947 176.870 -0.018 0.000 1.215 185 L CA -1.099 53.726 54.840 -0.025 0.000 1.507 185 L CB 0.469 42.505 42.059 -0.039 0.000 1.630 185 L HN 0.334 nan 8.230 nan 0.000 0.490 186 N N -0.804 117.875 118.700 -0.035 0.000 3.204 186 N HA 0.233 4.972 4.740 -0.003 0.000 0.285 186 N C -0.932 174.522 175.510 -0.094 0.000 1.536 186 N CA 0.477 53.505 53.050 -0.038 0.000 0.832 186 N CB 2.027 40.507 38.487 -0.011 0.000 1.645 186 N HN 0.850 nan 8.380 nan 0.000 0.586 187 D N -0.617 119.687 120.400 -0.161 0.000 2.673 187 D HA -0.209 4.430 4.640 -0.003 0.000 0.186 187 D C -0.747 175.409 176.300 -0.240 0.000 1.079 187 D CA 1.782 55.639 54.000 -0.239 0.000 1.050 187 D CB -1.467 39.250 40.800 -0.139 0.000 1.118 187 D HN 0.566 nan 8.370 nan 0.000 0.426 188 S N -0.397 115.204 115.700 -0.165 0.000 3.448 188 S HA 0.293 4.762 4.470 -0.003 0.000 0.408 188 S C 0.864 175.383 174.600 -0.134 0.000 1.128 188 S CA 0.596 58.697 58.200 -0.166 0.000 1.339 188 S CB 0.028 63.122 63.200 -0.178 0.000 0.915 188 S HN 0.753 nan 8.310 nan 0.000 0.546 189 R N 2.183 122.607 120.500 -0.127 0.000 2.726 189 R HA 0.554 4.892 4.340 -0.003 0.000 0.272 189 R C -0.375 175.832 176.300 -0.155 0.000 1.097 189 R CA 0.054 56.142 56.100 -0.020 0.000 1.198 189 R CB -0.231 30.011 30.300 -0.097 0.000 1.114 189 R HN 0.755 nan 8.270 nan 0.000 0.550 190 Y N -1.434 118.578 120.300 -0.481 0.000 2.587 190 Y HA 0.709 5.257 4.550 -0.002 0.000 0.337 190 Y C 0.598 175.927 175.900 -0.952 0.000 1.065 190 Y CA -0.216 57.475 58.100 -0.682 0.000 1.126 190 Y CB 2.410 40.462 38.460 -0.680 0.000 1.279 190 Y HN 0.990 nan 8.280 nan 0.000 0.489 191 A N 1.339 124.045 122.820 -0.191 0.000 2.485 191 A HA 0.907 5.226 4.320 -0.003 0.000 0.292 191 A C -2.094 175.720 177.584 0.384 0.000 1.147 191 A CA -0.643 51.471 52.037 0.128 0.000 0.750 191 A CB 1.974 21.009 19.000 0.058 0.000 1.331 191 A HN 0.674 nan 8.150 nan 0.000 0.419 192 L N -0.065 121.388 121.223 0.382 0.000 2.720 192 L HA 0.837 5.176 4.340 -0.003 0.000 0.261 192 L C -0.664 176.311 176.870 0.175 0.000 1.046 192 L CA 0.702 55.708 54.840 0.277 0.000 0.886 192 L CB 2.071 44.303 42.059 0.288 0.000 1.493 192 L HN 1.694 nan 8.230 nan 0.000 0.407 193 S N 0.580 116.358 115.700 0.130 0.000 2.565 193 S HA 0.843 5.312 4.470 -0.003 0.000 0.274 193 S C -1.342 173.336 174.600 0.130 0.000 1.144 193 S CA -0.085 58.187 58.200 0.120 0.000 0.849 193 S CB 1.246 64.507 63.200 0.102 0.000 1.103 193 S HN 1.197 nan 8.310 nan 0.000 0.455 194 S N 0.667 116.481 115.700 0.189 0.000 2.579 194 S HA 0.801 5.270 4.470 -0.003 0.000 0.272 194 S C -1.372 173.437 174.600 0.348 0.000 1.141 194 S CA -0.857 57.510 58.200 0.278 0.000 0.843 194 S CB 1.666 65.101 63.200 0.391 0.000 1.122 194 S HN 1.148 nan 8.310 nan 0.000 0.468 195 R N 2.635 123.242 120.500 0.178 0.000 2.740 195 R HA 0.663 5.001 4.340 -0.003 0.000 0.282 195 R C -0.739 175.305 176.300 -0.427 0.000 0.969 195 R CA -0.761 55.300 56.100 -0.065 0.000 0.918 195 R CB 1.391 31.641 30.300 -0.083 0.000 1.175 195 R HN 0.595 nan 8.270 nan 0.000 0.464 196 L N 2.278 122.982 121.223 -0.864 0.000 2.519 196 L HA 0.383 4.722 4.340 -0.003 0.000 0.194 196 L C 0.256 176.780 176.870 -0.576 0.000 1.072 196 L CA 0.766 54.971 54.840 -1.059 0.000 0.845 196 L CB -0.215 40.727 42.059 -1.862 0.000 1.138 196 L HN 0.947 nan 8.230 nan 0.000 0.487 197 R N 0.116 120.309 120.500 -0.511 0.000 1.795 197 R HA -0.103 4.235 4.340 -0.003 0.000 0.370 197 R C -0.743 175.455 176.300 -0.170 0.000 1.246 197 R CA 0.661 56.583 56.100 -0.296 0.000 1.151 197 R CB -1.006 29.165 30.300 -0.214 0.000 3.310 197 R HN 0.483 nan 8.270 nan 0.000 0.486 198 V N 0.242 120.108 119.914 -0.079 0.000 3.998 198 V HA 0.778 4.896 4.120 -0.003 0.000 0.297 198 V C 0.138 176.324 176.094 0.154 0.000 1.378 198 V CA -0.106 62.266 62.300 0.119 0.000 0.949 198 V CB 1.800 33.831 31.823 0.347 0.000 1.258 198 V HN 0.568 nan 8.190 nan 0.000 0.471 199 S N -0.101 115.787 115.700 0.313 0.000 2.646 199 S HA 0.695 5.164 4.470 -0.003 0.000 0.276 199 S C 1.188 175.952 174.600 0.273 0.000 1.222 199 S CA 0.075 58.421 58.200 0.244 0.000 1.014 199 S CB 1.325 64.670 63.200 0.242 0.000 0.991 199 S HN 1.264 nan 8.310 nan 0.000 0.533 200 A N 1.929 124.870 122.820 0.201 0.000 1.851 200 A HA 0.134 4.453 4.320 -0.003 0.000 0.216 200 A C 1.488 179.232 177.584 0.267 0.000 1.195 200 A CA 1.837 54.013 52.037 0.232 0.000 0.622 200 A CB -1.806 17.288 19.000 0.157 0.000 0.831 200 A HN 0.966 nan 8.150 nan 0.000 0.444 201 T N -3.501 111.179 114.554 0.210 0.000 2.926 201 T HA 0.382 4.731 4.350 -0.003 0.000 0.307 201 T C 0.377 175.279 174.700 0.336 0.000 1.059 201 T CA 0.625 62.844 62.100 0.199 0.000 1.122 201 T CB -0.077 68.879 68.868 0.147 0.000 0.972 201 T HN 1.507 nan 8.240 nan 0.000 0.545 202 F N -0.391 119.605 119.950 0.077 0.000 2.344 202 F HA -0.209 4.316 4.527 -0.003 0.000 0.567 202 F C 1.029 176.900 175.800 0.117 0.000 0.510 202 F CA 2.103 60.148 58.000 0.075 0.000 1.451 202 F CB -1.372 37.694 39.000 0.111 0.000 2.196 202 F HN 0.799 nan 8.300 nan 0.000 0.256 203 W N 3.297 124.541 121.300 -0.095 0.000 2.630 203 W HA 0.181 4.839 4.660 -0.003 0.000 0.275 203 W C 1.141 177.610 176.519 -0.084 0.000 1.192 203 W CA 0.986 58.239 57.345 -0.154 0.000 1.410 203 W CB -0.334 29.120 29.460 -0.011 0.000 1.075 203 W HN 0.335 nan 8.180 nan 0.000 0.581 204 Q N 1.842 121.568 119.800 -0.122 0.000 2.938 204 Q HA 0.059 4.398 4.340 -0.003 0.000 0.343 204 Q C -0.934 174.982 176.000 -0.141 0.000 1.185 204 Q CA 0.225 55.917 55.803 -0.185 0.000 0.939 204 Q CB -0.805 27.934 28.738 0.002 0.000 1.480 204 Q HN 0.087 nan 8.270 nan 0.000 0.442 205 N N 0.942 119.507 118.700 -0.224 0.000 2.827 205 N HA 0.196 4.934 4.740 -0.003 0.000 0.240 205 N C -2.810 172.595 175.510 -0.174 0.000 1.352 205 N CA -1.378 51.596 53.050 -0.127 0.000 0.760 205 N CB 1.480 39.959 38.487 -0.013 0.000 1.426 205 N HN 0.012 nan 8.380 nan 0.000 0.561 206 P HA -0.064 nan 4.420 nan 0.000 0.276 206 P C 0.346 177.659 177.300 0.022 0.000 1.264 206 P CA 0.074 63.123 63.100 -0.086 0.000 0.815 206 P CB 0.509 32.149 31.700 -0.100 0.000 1.121 207 R N -1.128 119.436 120.500 0.107 0.000 3.997 207 R HA -0.232 4.106 4.340 -0.003 0.000 0.431 207 R C 0.118 176.625 176.300 0.344 0.000 1.066 207 R CA 1.570 57.761 56.100 0.151 0.000 1.382 207 R CB -2.376 27.944 30.300 0.033 0.000 1.978 207 R HN 0.818 nan 8.270 nan 0.000 0.550 208 N N 0.583 119.411 118.700 0.213 0.000 2.439 208 N HA 0.014 4.753 4.740 -0.003 0.000 0.243 208 N C -0.198 175.146 175.510 -0.276 0.000 1.088 208 N CA -0.209 52.827 53.050 -0.023 0.000 0.940 208 N CB 0.359 38.721 38.487 -0.208 0.000 1.180 208 N HN 0.220 nan 8.380 nan 0.000 0.505 209 H N 3.473 122.354 119.070 -0.315 0.000 2.790 209 H HA 0.221 4.776 4.556 -0.003 0.000 0.358 209 H C -1.257 173.849 175.328 -0.370 0.000 1.103 209 H CA 0.632 56.290 56.048 -0.651 0.000 1.426 209 H CB 0.365 29.937 29.762 -0.317 0.000 1.424 209 H HN 0.345 nan 8.280 nan 0.000 0.599 210 F N 3.551 122.700 119.950 -1.335 0.000 2.730 210 F HA 0.302 4.827 4.527 -0.003 0.000 0.335 210 F C -0.496 174.806 175.800 -0.830 0.000 1.212 210 F CA -0.760 56.789 58.000 -0.751 0.000 1.016 210 F CB 1.178 40.032 39.000 -0.243 0.000 1.290 210 F HN 0.679 nan 8.300 nan 0.000 0.495 211 R N 2.341 122.618 120.500 -0.372 0.000 2.686 211 R HA 0.806 5.144 4.340 -0.003 0.000 0.283 211 R C -1.671 174.492 176.300 -0.229 0.000 0.978 211 R CA -0.497 55.468 56.100 -0.225 0.000 0.897 211 R CB 1.695 31.993 30.300 -0.004 0.000 1.192 211 R HN 0.643 nan 8.270 nan 0.000 0.457 212 c N 2.735 121.095 118.600 -0.399 0.000 2.365 212 c HA 0.573 5.142 4.570 -0.003 0.000 0.349 212 c C -0.755 173.095 174.090 -0.401 0.000 1.191 212 c CA -0.204 55.709 56.329 -0.694 0.000 2.114 212 c CB 1.299 43.213 42.510 -0.993 0.000 2.367 212 c HN 0.990 nan 8.230 nan 0.000 0.530 213 Q N 3.884 123.453 119.800 -0.385 0.000 2.304 213 Q HA 0.653 4.991 4.340 -0.003 0.000 0.270 213 Q C -1.871 173.991 176.000 -0.230 0.000 1.035 213 Q CA -0.485 55.173 55.803 -0.241 0.000 0.781 213 Q CB 1.869 30.510 28.738 -0.162 0.000 1.261 213 Q HN 0.692 nan 8.270 nan 0.000 0.444 214 V N 3.798 123.587 119.914 -0.210 0.000 2.612 214 V HA 0.124 4.242 4.120 -0.003 0.000 0.301 214 V C 0.617 176.590 176.094 -0.201 0.000 1.046 214 V CA -0.263 61.907 62.300 -0.217 0.000 0.946 214 V CB 1.664 33.342 31.823 -0.242 0.000 1.003 214 V HN 0.969 nan 8.190 nan 0.000 0.459 215 Q N 4.160 123.835 119.800 -0.209 0.000 2.396 215 Q HA 0.269 4.607 4.340 -0.003 0.000 0.209 215 Q C 0.348 176.101 176.000 -0.411 0.000 0.906 215 Q CA 0.991 56.625 55.803 -0.281 0.000 0.927 215 Q CB 0.232 28.817 28.738 -0.254 0.000 1.069 215 Q HN 1.418 nan 8.270 nan 0.000 0.523 216 F N 0.141 119.913 119.950 -0.297 0.000 2.130 216 F HA -0.071 4.454 4.527 -0.003 0.000 0.464 216 F C -1.443 174.132 175.800 -0.375 0.000 1.225 216 F CA 0.210 58.059 58.000 -0.252 0.000 1.505 216 F CB -2.131 36.736 39.000 -0.221 0.000 2.379 216 F HN 0.179 nan 8.300 nan 0.000 0.732 217 Y N 2.677 122.961 120.300 -0.027 0.000 2.477 217 Y HA 0.598 5.147 4.550 -0.003 0.000 0.332 217 Y C 0.288 176.152 175.900 -0.060 0.000 1.151 217 Y CA -0.566 57.513 58.100 -0.036 0.000 1.349 217 Y CB 1.621 40.065 38.460 -0.027 0.000 1.108 217 Y HN 2.531 nan 8.280 nan 0.000 0.567 218 G N 2.138 111.001 108.800 0.106 0.000 2.535 218 G HA2 0.347 4.306 3.960 -0.003 0.000 0.662 218 G HA3 0.347 4.306 3.960 -0.003 0.000 0.662 218 G C -2.628 172.289 174.900 0.029 0.000 1.417 218 G CA -0.797 44.317 45.100 0.023 0.000 0.866 218 G HN 0.490 nan 8.290 nan 0.000 0.647 219 L N 0.988 122.220 121.223 0.016 0.000 2.612 219 L HA 0.709 5.048 4.340 -0.003 0.000 0.256 219 L C 0.573 177.455 176.870 0.019 0.000 0.949 219 L CA -0.222 54.632 54.840 0.022 0.000 0.867 219 L CB 1.616 43.683 42.059 0.013 0.000 1.417 219 L HN 1.544 nan 8.230 nan 0.000 0.414 220 S N 2.478 118.193 115.700 0.025 0.000 4.625 220 S HA -0.110 4.359 4.470 -0.003 0.000 0.424 220 S C 0.416 175.031 174.600 0.024 0.000 0.628 220 S CA 1.329 59.543 58.200 0.024 0.000 1.230 220 S CB -0.648 62.552 63.200 -0.000 0.000 2.252 220 S HN 0.872 nan 8.310 nan 0.000 0.323 221 E N 3.823 124.046 120.200 0.040 0.000 2.404 221 E HA 0.240 4.589 4.350 -0.003 0.000 0.261 221 E C 0.901 177.520 176.600 0.032 0.000 1.074 221 E CA -0.095 56.328 56.400 0.039 0.000 0.917 221 E CB 0.303 30.039 29.700 0.060 0.000 0.965 221 E HN 0.706 nan 8.360 nan 0.000 0.433 222 N N 1.011 119.726 118.700 0.026 0.000 2.308 222 N HA -0.053 4.686 4.740 -0.003 0.000 0.224 222 N C -0.252 175.275 175.510 0.028 0.000 1.024 222 N CA 0.190 53.252 53.050 0.021 0.000 1.118 222 N CB -0.490 38.005 38.487 0.014 0.000 1.399 222 N HN 0.672 nan 8.380 nan 0.000 0.594 223 D N 2.561 122.978 120.400 0.027 0.000 6.160 223 D HA -0.110 4.528 4.640 -0.003 0.000 0.233 223 D C 0.006 176.329 176.300 0.040 0.000 1.525 223 D CA 1.140 55.159 54.000 0.031 0.000 0.966 223 D CB -0.158 40.661 40.800 0.031 0.000 1.453 223 D HN 0.354 nan 8.370 nan 0.000 0.842 224 E N 0.410 120.631 120.200 0.034 0.000 3.609 224 E HA -0.056 4.293 4.350 -0.003 0.000 0.371 224 E C -0.057 176.561 176.600 0.030 0.000 0.830 224 E CA 0.567 56.988 56.400 0.035 0.000 1.351 224 E CB -1.547 28.180 29.700 0.046 0.000 1.528 224 E HN 0.590 nan 8.360 nan 0.000 0.364 225 W N -0.380 120.934 121.300 0.024 0.000 5.432 225 W HA -0.231 4.427 4.660 -0.003 0.000 0.413 225 W C 1.075 177.604 176.519 0.017 0.000 1.618 225 W CA 1.275 58.632 57.345 0.019 0.000 0.942 225 W CB -3.024 26.447 29.460 0.018 0.000 2.830 225 W HN 0.466 nan 8.180 nan 0.000 1.362 226 T N 0.480 115.043 114.554 0.015 0.000 2.888 226 T HA -0.177 4.171 4.350 -0.003 0.000 0.448 226 T C 1.125 175.827 174.700 0.003 0.000 0.944 226 T CA 1.996 64.101 62.100 0.009 0.000 1.145 226 T CB -0.037 68.834 68.868 0.005 0.000 1.040 226 T HN 1.559 nan 8.240 nan 0.000 0.526 227 Q N 0.964 120.760 119.800 -0.007 0.000 3.237 227 Q HA -0.149 4.190 4.340 -0.003 0.000 0.397 227 Q C 0.314 176.309 176.000 -0.009 0.000 1.085 227 Q CA 0.893 56.686 55.803 -0.017 0.000 1.207 227 Q CB 0.028 28.757 28.738 -0.016 0.000 1.109 227 Q HN 0.568 nan 8.270 nan 0.000 0.476 228 D N 0.888 121.278 120.400 -0.016 0.000 2.394 228 D HA 0.168 4.806 4.640 -0.003 0.000 0.226 228 D C -0.012 176.291 176.300 0.004 0.000 0.990 228 D CA 0.327 54.328 54.000 0.002 0.000 0.902 228 D CB 0.570 41.378 40.800 0.014 0.000 1.038 228 D HN 0.286 nan 8.370 nan 0.000 0.499 229 R N -1.336 119.158 120.500 -0.011 0.000 4.498 229 R HA 0.380 4.718 4.340 -0.003 0.000 0.244 229 R C -0.737 175.551 176.300 -0.020 0.000 0.975 229 R CA 0.514 56.613 56.100 -0.001 0.000 1.233 229 R CB 0.477 30.791 30.300 0.023 0.000 1.221 229 R HN 0.055 nan 8.270 nan 0.000 0.619 230 A N 2.126 124.937 122.820 -0.015 0.000 3.976 230 A HA -0.279 4.039 4.320 -0.003 0.000 0.246 230 A C 0.515 178.061 177.584 -0.062 0.000 0.591 230 A CA 2.079 54.102 52.037 -0.023 0.000 1.143 230 A CB -1.348 17.651 19.000 -0.000 0.000 1.238 230 A HN 0.705 nan 8.150 nan 0.000 0.666 231 K N 1.116 121.451 120.400 -0.108 0.000 2.326 231 K HA -0.108 4.210 4.320 -0.003 0.000 0.245 231 K C -2.166 174.380 176.600 -0.090 0.000 1.229 231 K CA 1.148 57.348 56.287 -0.145 0.000 1.238 231 K CB -0.278 32.153 32.500 -0.114 0.000 0.730 231 K HN 0.609 nan 8.250 nan 0.000 0.524 232 P HA 0.216 nan 4.420 nan 0.000 0.289 232 P C 0.142 177.421 177.300 -0.035 0.000 1.302 232 P CA -0.872 62.200 63.100 -0.047 0.000 0.923 232 P CB 1.299 32.980 31.700 -0.032 0.000 1.238 233 V N -1.062 118.839 119.914 -0.021 0.000 3.816 233 V HA 0.178 4.296 4.120 -0.003 0.000 0.281 233 V C 0.531 176.620 176.094 -0.009 0.000 1.027 233 V CA 0.089 62.381 62.300 -0.013 0.000 1.032 233 V CB -1.634 30.183 31.823 -0.011 0.000 1.226 233 V HN 0.575 nan 8.190 nan 0.000 0.448 234 T N 2.533 117.082 114.554 -0.008 0.000 2.611 234 T HA -0.046 4.302 4.350 -0.003 0.000 0.232 234 T C 0.194 174.876 174.700 -0.031 0.000 1.110 234 T CA 0.799 62.891 62.100 -0.014 0.000 1.902 234 T CB -1.225 67.634 68.868 -0.015 0.000 1.097 234 T HN 0.695 nan 8.240 nan 0.000 0.498 235 Q N 2.161 121.948 119.800 -0.022 0.000 2.313 235 Q HA 0.290 4.629 4.340 -0.003 0.000 0.266 235 Q C -0.233 175.730 176.000 -0.061 0.000 0.989 235 Q CA -0.275 55.512 55.803 -0.027 0.000 0.890 235 Q CB 0.728 29.468 28.738 0.004 0.000 1.200 235 Q HN 0.615 nan 8.270 nan 0.000 0.396 236 I N 4.373 124.904 120.570 -0.066 0.000 2.378 236 I HA 0.389 4.557 4.170 -0.003 0.000 0.291 236 I C -1.011 175.062 176.117 -0.074 0.000 0.992 236 I CA -0.678 60.565 61.300 -0.095 0.000 1.154 236 I CB 1.466 39.410 38.000 -0.094 0.000 1.315 236 I HN 0.305 nan 8.210 nan 0.000 0.448 237 V N 4.188 124.047 119.914 -0.093 0.000 2.876 237 V HA 0.997 5.116 4.120 -0.003 0.000 0.312 237 V C -0.459 175.576 176.094 -0.098 0.000 1.085 237 V CA -0.235 62.020 62.300 -0.077 0.000 0.945 237 V CB 1.187 32.972 31.823 -0.065 0.000 1.017 237 V HN 0.900 nan 8.190 nan 0.000 0.428 238 S N 1.214 116.865 115.700 -0.081 0.000 2.705 238 S HA 1.018 5.486 4.470 -0.003 0.000 0.280 238 S C -0.544 174.002 174.600 -0.091 0.000 1.174 238 S CA -0.419 57.720 58.200 -0.102 0.000 0.823 238 S CB 1.755 64.910 63.200 -0.074 0.000 1.162 238 S HN 2.529 nan 8.310 nan 0.000 0.487 239 A N 0.738 123.487 122.820 -0.118 0.000 2.488 239 A HA 0.738 5.057 4.320 -0.003 0.000 0.295 239 A C -0.673 176.856 177.584 -0.091 0.000 1.045 239 A CA -0.753 51.223 52.037 -0.100 0.000 0.703 239 A CB 1.122 20.032 19.000 -0.148 0.000 1.271 239 A HN 0.998 nan 8.150 nan 0.000 0.400 240 E N 1.255 121.442 120.200 -0.021 0.000 2.303 240 E HA 0.910 5.258 4.350 -0.003 0.000 0.254 240 E C -0.286 176.309 176.600 -0.009 0.000 0.979 240 E CA -0.860 55.519 56.400 -0.035 0.000 0.843 240 E CB 2.029 31.781 29.700 0.087 0.000 1.245 240 E HN 1.822 nan 8.360 nan 0.000 0.413 241 A N 0.288 123.040 122.820 -0.112 0.000 2.594 241 A HA 0.356 4.675 4.320 -0.003 0.000 0.301 241 A C -2.031 175.510 177.584 -0.072 0.000 1.022 241 A CA -0.840 51.258 52.037 0.102 0.000 0.738 241 A CB 0.726 19.878 19.000 0.253 0.000 1.263 241 A HN 0.548 nan 8.150 nan 0.000 0.409 242 W N 1.498 122.845 121.300 0.077 0.000 2.639 242 W HA 0.599 5.257 4.660 -0.003 0.000 0.347 242 W C 0.664 176.933 176.519 -0.416 0.000 1.067 242 W CA -0.002 57.264 57.345 -0.131 0.000 1.218 242 W CB 2.377 31.768 29.460 -0.115 0.000 1.393 242 W HN 1.168 nan 8.180 nan 0.000 0.557 243 G N 1.366 109.780 108.800 -0.642 0.000 2.557 243 G HA2 0.669 4.627 3.960 -0.003 0.000 0.292 243 G HA3 0.669 4.627 3.960 -0.003 0.000 0.292 243 G C -1.134 173.272 174.900 -0.823 0.000 1.237 243 G CA -0.556 43.618 45.100 -1.543 0.000 0.978 243 G HN 0.440 nan 8.290 nan 0.000 0.498 244 R N -1.773 118.202 120.500 -0.876 0.000 2.907 244 R HA 0.376 4.714 4.340 -0.003 0.000 0.246 244 R C 0.499 176.638 176.300 -0.268 0.000 1.082 244 R CA -0.070 55.796 56.100 -0.391 0.000 1.003 244 R CB 1.002 31.173 30.300 -0.215 0.000 1.261 244 R HN 0.639 nan 8.270 nan 0.000 0.474 245 A N 1.912 124.643 122.820 -0.149 0.000 1.935 245 A HA 0.132 4.451 4.320 -0.003 0.000 0.214 245 A C 0.103 177.678 177.584 -0.016 0.000 1.178 245 A CA 1.417 53.421 52.037 -0.055 0.000 0.640 245 A CB -0.306 18.674 19.000 -0.034 0.000 0.825 245 A HN 0.839 nan 8.150 nan 0.000 0.447 246 D N 0.000 120.383 120.400 -0.029 0.000 6.856 246 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 246 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 246 D CB 0.000 40.806 40.800 0.010 0.000 0.688 246 D HN 0.000 nan 8.370 nan 0.000 0.683