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 1i1f_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.819 174.900 -0.135 0.000 0.946 1 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 2 S N 0.269 115.817 115.700 -0.254 0.000 2.525 2 S HA 0.684 5.154 4.470 -0.000 0.000 0.278 2 S C -0.560 173.763 174.600 -0.461 0.000 1.234 2 S CA -0.568 57.500 58.200 -0.220 0.000 1.058 2 S CB 0.531 63.662 63.200 -0.115 0.000 0.983 2 S HN 0.482 nan 8.310 nan 0.000 0.495 3 H N 0.753 119.815 119.070 -0.013 0.000 2.731 3 H HA 0.641 5.196 4.556 -0.000 0.000 0.368 3 H C -0.294 175.029 175.328 -0.008 0.000 1.168 3 H CA -0.564 55.460 56.048 -0.040 0.000 1.181 3 H CB 1.997 31.657 29.762 -0.169 0.000 1.743 3 H HN 0.650 nan 8.280 nan 0.000 0.547 4 S N 2.019 117.829 115.700 0.184 0.000 2.546 4 S HA 0.550 5.020 4.470 -0.000 0.000 0.274 4 S C -0.787 173.950 174.600 0.227 0.000 1.121 4 S CA -0.951 57.359 58.200 0.183 0.000 0.887 4 S CB 2.355 65.662 63.200 0.179 0.000 1.094 4 S HN 0.574 nan 8.310 nan 0.000 0.474 5 M N 3.206 122.947 119.600 0.235 0.000 2.253 5 M HA 0.549 5.029 4.480 -0.000 0.000 0.314 5 M C -1.425 175.015 176.300 0.233 0.000 1.019 5 M CA -0.355 55.113 55.300 0.281 0.000 0.932 5 M CB 1.554 34.337 32.600 0.306 0.000 1.606 5 M HN 0.944 nan 8.290 nan 0.000 0.430 6 R N 3.499 124.080 120.500 0.134 0.000 2.725 6 R HA 0.524 4.863 4.340 -0.000 0.000 0.277 6 R C -1.993 174.030 176.300 -0.462 0.000 0.987 6 R CA -0.828 55.221 56.100 -0.085 0.000 0.901 6 R CB 1.921 32.104 30.300 -0.196 0.000 1.207 6 R HN 0.547 nan 8.270 nan 0.000 0.463 7 Y N 1.011 121.006 120.300 -0.508 0.000 2.377 7 Y HA 0.458 5.008 4.550 -0.000 0.000 0.339 7 Y C -0.567 174.688 175.900 -1.075 0.000 1.011 7 Y CA -0.628 57.028 58.100 -0.740 0.000 1.093 7 Y CB 1.506 39.475 38.460 -0.819 0.000 1.201 7 Y HN 0.406 nan 8.280 nan 0.000 0.455 8 F N 3.893 123.567 119.950 -0.459 0.000 2.460 8 F HA 0.515 5.042 4.527 -0.000 0.000 0.341 8 F C -1.157 174.303 175.800 -0.567 0.000 1.130 8 F CA -0.993 56.801 58.000 -0.343 0.000 0.962 8 F CB 0.780 39.687 39.000 -0.155 0.000 1.171 8 F HN 0.210 nan 8.300 nan 0.000 0.436 9 F N 0.891 120.880 119.950 0.065 0.000 2.495 9 F HA 0.696 5.223 4.527 -0.000 0.000 0.327 9 F C 0.082 175.779 175.800 -0.172 0.000 1.103 9 F CA -0.847 57.087 58.000 -0.110 0.000 0.949 9 F CB 2.332 41.317 39.000 -0.025 0.000 1.142 9 F HN 0.190 nan 8.300 nan 0.000 0.457 10 T N 1.412 115.894 114.554 -0.119 0.000 2.937 10 T HA 0.400 4.750 4.350 -0.000 0.000 0.297 10 T C -1.066 173.607 174.700 -0.045 0.000 0.991 10 T CA -0.729 61.325 62.100 -0.077 0.000 0.990 10 T CB 1.587 70.414 68.868 -0.068 0.000 0.991 10 T HN 0.506 nan 8.240 nan 0.000 0.440 11 S N 2.441 118.173 115.700 0.052 0.000 2.552 11 S HA 0.743 5.212 4.470 -0.000 0.000 0.314 11 S C -0.864 173.823 174.600 0.144 0.000 1.099 11 S CA -0.488 57.822 58.200 0.183 0.000 1.070 11 S CB 0.705 64.073 63.200 0.281 0.000 0.998 11 S HN 0.501 nan 8.310 nan 0.000 0.474 12 V N 4.726 124.718 119.914 0.130 0.000 2.525 12 V HA 0.493 4.613 4.120 -0.000 0.000 0.299 12 V C 0.098 176.255 176.094 0.105 0.000 1.034 12 V CA -0.845 61.514 62.300 0.097 0.000 0.863 12 V CB 1.864 33.716 31.823 0.047 0.000 0.999 12 V HN 0.956 nan 8.190 nan 0.000 0.423 13 S N 5.224 120.994 115.700 0.117 0.000 2.601 13 S HA 0.613 5.083 4.470 -0.000 0.000 0.271 13 S C -0.095 174.547 174.600 0.071 0.000 1.305 13 S CA -0.757 57.509 58.200 0.111 0.000 1.022 13 S CB 0.954 64.242 63.200 0.147 0.000 0.940 13 S HN 0.705 nan 8.310 nan 0.000 0.525 14 R N 1.460 121.998 120.500 0.062 0.000 2.585 14 R HA 0.314 4.654 4.340 -0.000 0.000 0.278 14 R C -2.880 173.444 176.300 0.039 0.000 1.663 14 R CA -1.799 54.325 56.100 0.040 0.000 1.592 14 R CB 0.836 31.156 30.300 0.033 0.000 1.200 14 R HN 0.538 nan 8.270 nan 0.000 0.611 15 P HA -0.122 nan 4.420 nan 0.000 0.255 15 P C 0.874 178.190 177.300 0.027 0.000 1.161 15 P CA 1.342 64.465 63.100 0.039 0.000 0.768 15 P CB 0.507 32.230 31.700 0.039 0.000 0.746 16 G N 4.068 112.885 108.800 0.028 0.000 2.168 16 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.263 16 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.263 16 G C 0.804 175.716 174.900 0.019 0.000 0.977 16 G CA 0.077 45.190 45.100 0.021 0.000 0.659 16 G HN 0.592 nan 8.290 nan 0.000 0.533 17 R N -0.049 120.464 120.500 0.021 0.000 2.546 17 R HA 0.495 4.834 4.340 -0.000 0.000 0.320 17 R C 1.214 177.527 176.300 0.022 0.000 1.021 17 R CA 0.461 56.571 56.100 0.017 0.000 1.088 17 R CB 0.583 30.891 30.300 0.014 0.000 1.278 17 R HN 1.386 nan 8.270 nan 0.000 0.557 18 G N 0.949 109.764 108.800 0.026 0.000 2.549 18 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.404 18 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.404 18 G C -0.883 174.041 174.900 0.040 0.000 1.292 18 G CA -1.040 44.078 45.100 0.030 0.000 0.935 18 G HN 0.061 nan 8.290 nan 0.000 0.512 19 E N 1.152 121.379 120.200 0.045 0.000 2.458 19 E HA 0.223 4.573 4.350 -0.000 0.000 0.264 19 E C -1.634 175.010 176.600 0.074 0.000 1.097 19 E CA -0.368 56.067 56.400 0.059 0.000 0.973 19 E CB 0.061 29.800 29.700 0.064 0.000 0.963 19 E HN 0.349 nan 8.360 nan 0.000 0.451 20 P HA 0.078 nan 4.420 nan 0.000 0.270 20 P C -0.166 177.216 177.300 0.138 0.000 1.223 20 P CA -0.158 63.011 63.100 0.116 0.000 0.785 20 P CB 0.472 32.258 31.700 0.142 0.000 0.923 21 R N 1.409 121.987 120.500 0.131 0.000 2.390 21 R HA 0.480 4.820 4.340 -0.000 0.000 0.291 21 R C -1.424 175.012 176.300 0.227 0.000 1.070 21 R CA -0.184 55.993 56.100 0.128 0.000 1.014 21 R CB -0.394 29.944 30.300 0.063 0.000 1.007 21 R HN 0.429 nan 8.270 nan 0.000 0.466 22 F N 6.666 126.661 119.950 0.075 0.000 2.659 22 F HA 0.476 5.003 4.527 -0.000 0.000 0.342 22 F C -1.403 174.470 175.800 0.122 0.000 1.168 22 F CA -1.017 57.066 58.000 0.138 0.000 1.003 22 F CB 0.934 40.087 39.000 0.254 0.000 1.267 22 F HN 0.305 nan 8.300 nan 0.000 0.463 23 I N 5.145 125.410 120.570 -0.508 0.000 2.441 23 I HA 0.718 4.888 4.170 -0.000 0.000 0.295 23 I C -0.292 175.460 176.117 -0.609 0.000 0.994 23 I CA -0.815 60.231 61.300 -0.423 0.000 1.144 23 I CB 1.285 39.149 38.000 -0.226 0.000 1.314 23 I HN 0.702 nan 8.210 nan 0.000 0.445 24 A N 6.284 128.893 122.820 -0.352 0.000 2.374 24 A HA 0.808 5.127 4.320 -0.000 0.000 0.305 24 A C -0.650 176.849 177.584 -0.141 0.000 1.053 24 A CA -0.521 51.352 52.037 -0.274 0.000 0.726 24 A CB 1.901 20.898 19.000 -0.005 0.000 1.229 24 A HN 0.617 nan 8.150 nan 0.000 0.431 25 V N -0.563 119.266 119.914 -0.142 0.000 3.001 25 V HA 1.033 5.153 4.120 -0.000 0.000 0.314 25 V C 0.014 176.044 176.094 -0.108 0.000 1.099 25 V CA -0.222 62.017 62.300 -0.102 0.000 0.989 25 V CB 1.700 33.498 31.823 -0.042 0.000 1.040 25 V HN 1.641 nan 8.190 nan 0.000 0.434 26 G N 1.043 109.596 108.800 -0.411 0.000 2.687 26 G HA2 0.695 4.655 3.960 -0.000 0.000 0.301 26 G HA3 0.695 4.655 3.960 -0.000 0.000 0.301 26 G C -2.037 172.420 174.900 -0.739 0.000 1.416 26 G CA -0.526 44.110 45.100 -0.774 0.000 1.005 26 G HN 0.668 nan 8.290 nan 0.000 0.509 27 Y N 0.371 120.572 120.300 -0.165 0.000 2.562 27 Y HA 0.619 5.169 4.550 -0.000 0.000 0.343 27 Y C -0.019 176.160 175.900 0.466 0.000 1.025 27 Y CA -1.051 57.184 58.100 0.224 0.000 1.082 27 Y CB 2.901 41.535 38.460 0.289 0.000 1.264 27 Y HN 0.332 nan 8.280 nan 0.000 0.478 28 V N 3.308 123.631 119.914 0.681 0.000 2.340 28 V HA 0.311 4.431 4.120 -0.000 0.000 0.277 28 V C -0.684 175.681 176.094 0.452 0.000 1.017 28 V CA -0.787 61.809 62.300 0.492 0.000 0.820 28 V CB 0.208 32.256 31.823 0.375 0.000 1.028 28 V HN 0.957 nan 8.190 nan 0.000 0.436 29 D N 2.578 123.200 120.400 0.371 0.000 3.639 29 D HA -0.231 4.408 4.640 -0.000 0.000 0.162 29 D C 0.704 177.217 176.300 0.355 0.000 1.054 29 D CA 1.526 55.706 54.000 0.300 0.000 1.085 29 D CB -0.326 40.661 40.800 0.312 0.000 0.547 29 D HN 0.620 nan 8.370 nan 0.000 0.595 30 D N 0.634 121.246 120.400 0.352 0.000 2.319 30 D HA 0.061 4.700 4.640 -0.000 0.000 0.230 30 D C -0.075 176.685 176.300 0.767 0.000 1.094 30 D CA 0.654 54.940 54.000 0.477 0.000 0.856 30 D CB 0.041 41.009 40.800 0.281 0.000 0.915 30 D HN 0.083 nan 8.370 nan 0.000 0.517 31 T N 0.892 115.870 114.554 0.707 0.000 2.779 31 T HA 0.156 4.506 4.350 -0.000 0.000 0.280 31 T C -0.029 174.860 174.700 0.316 0.000 0.987 31 T CA -0.562 61.851 62.100 0.522 0.000 0.966 31 T CB 2.693 71.861 68.868 0.500 0.000 0.933 31 T HN -0.069 nan 8.240 nan 0.000 0.442 32 Q N 2.521 122.262 119.800 -0.098 0.000 2.288 32 Q HA 0.306 4.646 4.340 -0.000 0.000 0.258 32 Q C -0.130 175.722 176.000 -0.245 0.000 0.957 32 Q CA -0.399 55.034 55.803 -0.616 0.000 0.919 32 Q CB 0.386 28.651 28.738 -0.788 0.000 1.185 32 Q HN 0.843 nan 8.270 nan 0.000 0.408 33 F N 2.780 122.536 119.950 -0.323 0.000 2.653 33 F HA 0.293 4.820 4.527 -0.000 0.000 0.288 33 F C -0.076 175.566 175.800 -0.265 0.000 1.121 33 F CA -0.384 57.372 58.000 -0.407 0.000 1.384 33 F CB 0.325 38.938 39.000 -0.645 0.000 1.115 33 F HN 0.170 nan 8.300 nan 0.000 0.599 34 V N 0.080 119.629 119.914 -0.608 0.000 3.188 34 V HA 0.841 4.961 4.120 -0.000 0.000 0.305 34 V C -0.904 175.070 176.094 -0.201 0.000 1.232 34 V CA -1.274 60.892 62.300 -0.223 0.000 1.043 34 V CB 1.861 33.653 31.823 -0.052 0.000 1.068 34 V HN 0.557 nan 8.190 nan 0.000 0.439 35 R N 1.143 121.623 120.500 -0.033 0.000 2.764 35 R HA 0.873 5.213 4.340 -0.000 0.000 0.270 35 R C -2.095 174.293 176.300 0.145 0.000 1.014 35 R CA -0.646 55.448 56.100 -0.010 0.000 0.904 35 R CB 2.047 32.303 30.300 -0.073 0.000 1.236 35 R HN 0.913 nan 8.270 nan 0.000 0.466 36 F N 1.122 121.062 119.950 -0.017 0.000 2.574 36 F HA 0.497 5.024 4.527 -0.000 0.000 0.313 36 F C -1.746 174.054 175.800 0.000 0.000 1.130 36 F CA -0.734 57.292 58.000 0.043 0.000 0.936 36 F CB 2.424 41.513 39.000 0.149 0.000 1.219 36 F HN 0.697 nan 8.300 nan 0.000 0.445 37 D N 2.783 122.733 120.400 -0.750 0.000 2.686 37 D HA 0.157 4.797 4.640 -0.000 0.000 0.249 37 D C 0.509 176.361 176.300 -0.747 0.000 1.260 37 D CA 0.073 53.746 54.000 -0.546 0.000 0.910 37 D CB 2.209 42.829 40.800 -0.300 0.000 1.323 37 D HN 0.568 nan 8.370 nan 0.000 0.561 38 S N 2.420 117.862 115.700 -0.430 0.000 2.500 38 S HA -0.143 4.327 4.470 -0.000 0.000 0.239 38 S C 0.665 175.192 174.600 -0.121 0.000 0.989 38 S CA 0.904 58.993 58.200 -0.184 0.000 0.951 38 S CB 0.123 63.415 63.200 0.154 0.000 0.759 38 S HN 0.358 nan 8.310 nan 0.000 0.523 39 D N 1.293 121.609 120.400 -0.139 0.000 2.398 39 D HA 0.484 5.123 4.640 -0.000 0.000 0.210 39 D C 0.643 176.879 176.300 -0.106 0.000 1.094 39 D CA 0.302 54.250 54.000 -0.086 0.000 0.839 39 D CB 0.575 41.339 40.800 -0.060 0.000 0.963 39 D HN 0.563 nan 8.370 nan 0.000 0.506 40 A N 0.379 123.097 122.820 -0.170 0.000 2.313 40 A HA 0.604 4.924 4.320 -0.000 0.000 0.261 40 A C 1.496 179.029 177.584 -0.086 0.000 1.090 40 A CA 0.238 52.194 52.037 -0.135 0.000 0.807 40 A CB 0.735 19.635 19.000 -0.166 0.000 1.055 40 A HN 0.117 nan 8.150 nan 0.000 0.492 41 A N 0.662 123.448 122.820 -0.058 0.000 1.872 41 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 41 A C 2.476 180.053 177.584 -0.012 0.000 1.187 41 A CA 2.108 54.126 52.037 -0.030 0.000 0.614 41 A CB -1.384 17.599 19.000 -0.029 0.000 0.826 41 A HN 1.699 nan 8.150 nan 0.000 0.442 42 S N -1.680 114.012 115.700 -0.014 0.000 2.369 42 S HA -0.303 4.166 4.470 -0.000 0.000 0.225 42 S C 1.019 175.655 174.600 0.060 0.000 1.043 42 S CA 1.737 59.944 58.200 0.012 0.000 1.074 42 S CB -0.428 62.774 63.200 0.003 0.000 0.962 42 S HN 0.628 nan 8.310 nan 0.000 0.433 43 Q N 0.024 119.879 119.800 0.091 0.000 2.498 43 Q HA -0.093 4.246 4.340 -0.000 0.000 0.270 43 Q C -0.528 175.695 176.000 0.372 0.000 0.936 43 Q CA 0.886 56.826 55.803 0.228 0.000 1.078 43 Q CB -1.516 27.324 28.738 0.169 0.000 1.322 43 Q HN 0.854 nan 8.270 nan 0.000 0.582 44 R N -0.805 119.895 120.500 0.332 0.000 2.855 44 R HA 0.647 4.987 4.340 -0.000 0.000 0.266 44 R C -0.061 176.475 176.300 0.394 0.000 1.034 44 R CA -1.305 54.977 56.100 0.302 0.000 0.944 44 R CB 0.613 31.009 30.300 0.160 0.000 1.219 44 R HN 0.026 nan 8.270 nan 0.000 0.474 45 M N 2.044 121.850 119.600 0.343 0.000 2.217 45 M HA 0.119 4.599 4.480 -0.000 0.000 0.352 45 M C -0.739 175.753 176.300 0.320 0.000 1.376 45 M CA 0.788 56.323 55.300 0.391 0.000 1.107 45 M CB 0.310 33.140 32.600 0.383 0.000 1.723 45 M HN 0.393 nan 8.290 nan 0.000 0.461 46 E N 6.524 126.836 120.200 0.185 0.000 2.221 46 E HA 0.548 4.898 4.350 -0.000 0.000 0.268 46 E C -2.501 174.104 176.600 0.009 0.000 0.933 46 E CA -2.070 54.293 56.400 -0.063 0.000 0.809 46 E CB 1.134 30.786 29.700 -0.079 0.000 1.190 46 E HN 0.463 nan 8.360 nan 0.000 0.406 47 P HA 0.216 nan 4.420 nan 0.000 0.284 47 P C -0.359 176.894 177.300 -0.078 0.000 1.253 47 P CA -0.435 62.677 63.100 0.020 0.000 0.800 47 P CB 1.175 32.817 31.700 -0.097 0.000 0.961 48 R N 0.881 121.320 120.500 -0.102 0.000 2.531 48 R HA 0.464 4.804 4.340 -0.000 0.000 0.316 48 R C 0.162 176.359 176.300 -0.173 0.000 0.955 48 R CA -0.254 55.759 56.100 -0.145 0.000 1.120 48 R CB 0.683 30.877 30.300 -0.176 0.000 1.361 48 R HN 0.536 nan 8.270 nan 0.000 0.534 49 A N 1.588 124.260 122.820 -0.248 0.000 2.414 49 A HA 0.610 4.930 4.320 -0.000 0.000 0.306 49 A C -2.070 175.304 177.584 -0.349 0.000 1.054 49 A CA -1.417 50.407 52.037 -0.355 0.000 0.724 49 A CB 1.867 20.447 19.000 -0.700 0.000 1.267 49 A HN -0.200 nan 8.150 nan 0.000 0.418 50 P HA -0.153 nan 4.420 nan 0.000 0.216 50 P C 1.246 178.535 177.300 -0.019 0.000 1.150 50 P CA 1.500 64.564 63.100 -0.061 0.000 0.837 50 P CB -0.161 31.557 31.700 0.030 0.000 0.786 51 W N -1.027 120.287 121.300 0.024 0.000 3.077 51 W HA 0.190 4.850 4.660 -0.000 0.000 0.245 51 W C 0.957 177.487 176.519 0.019 0.000 1.316 51 W CA -0.225 57.129 57.345 0.015 0.000 1.537 51 W CB -1.061 28.393 29.460 -0.010 0.000 1.131 51 W HN -0.094 nan 8.180 nan 0.000 0.695 52 I N 1.220 121.597 120.570 -0.321 0.000 3.854 52 I HA 0.043 4.213 4.170 -0.000 0.000 0.312 52 I C 2.126 178.348 176.117 0.175 0.000 1.273 52 I CA 0.641 61.830 61.300 -0.186 0.000 1.298 52 I CB -0.089 37.620 38.000 -0.486 0.000 1.071 52 I HN -0.177 nan 8.210 nan 0.000 0.428 53 E N 0.530 120.808 120.200 0.129 0.000 2.267 53 E HA -0.298 4.052 4.350 -0.000 0.000 0.197 53 E C 1.776 178.495 176.600 0.199 0.000 0.998 53 E CA 1.353 57.847 56.400 0.157 0.000 0.830 53 E CB -0.157 29.560 29.700 0.028 0.000 0.751 53 E HN 0.719 nan 8.360 nan 0.000 0.491 54 Q N 1.050 120.953 119.800 0.172 0.000 2.291 54 Q HA -0.043 4.296 4.340 -0.000 0.000 0.205 54 Q C 0.312 176.420 176.000 0.181 0.000 0.970 54 Q CA 0.554 56.451 55.803 0.157 0.000 0.876 54 Q CB -0.031 28.788 28.738 0.135 0.000 0.935 54 Q HN 0.059 nan 8.270 nan 0.000 0.455 55 E N 1.846 122.164 120.200 0.197 0.000 2.442 55 E HA 0.095 4.444 4.350 -0.000 0.000 0.262 55 E C 0.315 177.101 176.600 0.310 0.000 1.004 55 E CA 0.673 57.124 56.400 0.085 0.000 0.928 55 E CB 0.548 29.974 29.700 -0.457 0.000 0.937 55 E HN 0.395 nan 8.360 nan 0.000 0.446 56 G N 2.883 111.818 108.800 0.226 0.000 2.684 56 G HA2 0.104 4.064 3.960 -0.000 0.000 0.255 56 G HA3 0.104 4.064 3.960 -0.000 0.000 0.255 56 G C -1.452 173.686 174.900 0.396 0.000 1.219 56 G CA -0.904 44.358 45.100 0.269 0.000 0.901 56 G HN 0.310 nan 8.290 nan 0.000 0.548 57 P HA -0.119 nan 4.420 nan 0.000 0.218 57 P C 1.367 178.835 177.300 0.280 0.000 1.148 57 P CA 1.218 64.513 63.100 0.325 0.000 0.822 57 P CB 0.311 32.130 31.700 0.198 0.000 0.784 58 E N -0.773 119.557 120.200 0.216 0.000 2.072 58 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 58 E C 2.090 178.774 176.600 0.141 0.000 0.985 58 E CA 1.022 57.519 56.400 0.161 0.000 0.801 58 E CB -1.218 28.568 29.700 0.144 0.000 0.750 58 E HN 0.194 nan 8.360 nan 0.000 0.452 59 Y N -0.530 119.778 120.300 0.012 0.000 2.081 59 Y HA -0.270 4.279 4.550 -0.000 0.000 0.280 59 Y C 1.812 177.563 175.900 -0.248 0.000 1.163 59 Y CA 2.466 60.471 58.100 -0.157 0.000 1.135 59 Y CB -0.653 37.636 38.460 -0.284 0.000 0.970 59 Y HN 0.143 nan 8.280 nan 0.000 0.498 60 W N 0.720 122.142 121.300 0.203 0.000 2.342 60 W HA -0.193 4.467 4.660 -0.000 0.000 0.297 60 W C 2.216 178.724 176.519 -0.019 0.000 1.213 60 W CA 1.195 58.592 57.345 0.086 0.000 1.251 60 W CB -0.475 29.075 29.460 0.150 0.000 1.136 60 W HN 0.104 nan 8.180 nan 0.000 0.526 61 D N -0.632 119.882 120.400 0.191 0.000 2.084 61 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 61 D C 2.454 178.749 176.300 -0.007 0.000 0.990 61 D CA 1.944 56.002 54.000 0.097 0.000 0.826 61 D CB -1.110 39.750 40.800 0.099 0.000 0.971 61 D HN 0.149 nan 8.370 nan 0.000 0.453 62 G N 0.557 109.313 108.800 -0.073 0.000 2.422 62 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 62 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 62 G C 1.448 176.210 174.900 -0.230 0.000 1.140 62 G CA 0.457 45.473 45.100 -0.139 0.000 0.775 62 G HN 0.176 nan 8.290 nan 0.000 0.545 63 E N 0.382 120.376 120.200 -0.343 0.000 2.216 63 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 63 E C 2.624 179.100 176.600 -0.207 0.000 0.988 63 E CA 0.909 57.090 56.400 -0.365 0.000 0.834 63 E CB -0.416 28.951 29.700 -0.555 0.000 0.772 63 E HN 0.306 nan 8.360 nan 0.000 0.479 64 T N 1.026 115.520 114.554 -0.100 0.000 2.904 64 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 64 T C 1.970 176.578 174.700 -0.155 0.000 1.059 64 T CA 0.931 62.983 62.100 -0.079 0.000 1.137 64 T CB 0.054 68.949 68.868 0.045 0.000 0.879 64 T HN 0.038 nan 8.240 nan 0.000 0.467 65 R N 1.134 121.559 120.500 -0.125 0.000 2.062 65 R HA 0.036 4.376 4.340 -0.000 0.000 0.231 65 R C 2.441 178.647 176.300 -0.156 0.000 1.136 65 R CA 1.374 57.404 56.100 -0.117 0.000 0.948 65 R CB -0.014 30.234 30.300 -0.087 0.000 0.845 65 R HN 0.227 nan 8.270 nan 0.000 0.430 66 K N -0.424 119.865 120.400 -0.185 0.000 2.057 66 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 66 K C 1.996 178.406 176.600 -0.317 0.000 1.049 66 K CA 1.445 57.608 56.287 -0.207 0.000 0.931 66 K CB -0.343 32.015 32.500 -0.238 0.000 0.714 66 K HN 0.074 nan 8.250 nan 0.000 0.440 67 V N 2.782 122.468 119.914 -0.379 0.000 2.407 67 V HA -0.272 3.847 4.120 -0.000 0.000 0.248 67 V C 2.056 177.883 176.094 -0.445 0.000 1.055 67 V CA 1.995 64.050 62.300 -0.409 0.000 1.049 67 V CB -0.280 31.314 31.823 -0.382 0.000 0.662 67 V HN 0.395 nan 8.190 nan 0.000 0.455 68 K N -0.042 120.067 120.400 -0.485 0.000 2.365 68 K HA 0.193 4.513 4.320 -0.000 0.000 0.197 68 K C 2.044 178.501 176.600 -0.239 0.000 1.042 68 K CA 1.044 57.091 56.287 -0.399 0.000 0.987 68 K CB -0.331 31.993 32.500 -0.293 0.000 0.779 68 K HN 0.396 nan 8.250 nan 0.000 0.484 69 A N 2.259 124.979 122.820 -0.168 0.000 1.845 69 A HA -0.190 4.129 4.320 -0.000 0.000 0.215 69 A C 1.727 179.264 177.584 -0.078 0.000 1.195 69 A CA 1.690 53.672 52.037 -0.092 0.000 0.616 69 A CB -0.949 18.028 19.000 -0.038 0.000 0.832 69 A HN 0.353 nan 8.150 nan 0.000 0.443 70 H N -0.221 118.702 119.070 -0.246 0.000 2.289 70 H HA -0.136 4.420 4.556 -0.000 0.000 0.294 70 H C 2.629 177.720 175.328 -0.397 0.000 1.095 70 H CA 1.600 57.498 56.048 -0.251 0.000 1.256 70 H CB -0.749 28.920 29.762 -0.154 0.000 1.359 70 H HN 0.493 nan 8.280 nan 0.000 0.487 71 S N -0.381 114.892 115.700 -0.711 0.000 2.369 71 S HA -0.263 4.207 4.470 -0.000 0.000 0.225 71 S C 2.159 176.533 174.600 -0.376 0.000 1.043 71 S CA 1.657 59.177 58.200 -1.133 0.000 1.074 71 S CB -0.084 62.659 63.200 -0.762 0.000 0.962 71 S HN 0.354 nan 8.310 nan 0.000 0.433 72 Q N 0.515 120.179 119.800 -0.225 0.000 2.061 72 Q HA -0.076 4.263 4.340 -0.000 0.000 0.204 72 Q C 2.479 178.411 176.000 -0.112 0.000 0.984 72 Q CA 2.095 57.826 55.803 -0.120 0.000 0.846 72 Q CB -1.632 27.049 28.738 -0.096 0.000 0.902 72 Q HN 0.645 nan 8.270 nan 0.000 0.421 73 T N 0.202 114.660 114.554 -0.160 0.000 2.685 73 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 73 T C 1.502 176.079 174.700 -0.205 0.000 1.034 73 T CA 1.953 63.932 62.100 -0.202 0.000 1.149 73 T CB -0.392 68.298 68.868 -0.297 0.000 0.860 73 T HN 0.484 nan 8.240 nan 0.000 0.449 74 H N -0.165 118.875 119.070 -0.051 0.000 2.524 74 H HA 0.173 4.728 4.556 -0.000 0.000 0.282 74 H C 2.428 177.786 175.328 0.050 0.000 1.016 74 H CA 0.655 56.734 56.048 0.053 0.000 1.270 74 H CB 0.090 29.941 29.762 0.148 0.000 1.394 74 H HN 0.113 nan 8.280 nan 0.000 0.568 75 R N 0.639 121.189 120.500 0.084 0.000 2.119 75 R HA -0.052 4.288 4.340 -0.000 0.000 0.222 75 R C 1.387 177.704 176.300 0.027 0.000 1.088 75 R CA 0.862 57.003 56.100 0.068 0.000 0.984 75 R CB 0.113 30.437 30.300 0.040 0.000 0.884 75 R HN 0.217 nan 8.270 nan 0.000 0.447 76 V N 1.297 121.203 119.914 -0.013 0.000 2.488 76 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 76 V C 1.595 177.645 176.094 -0.073 0.000 1.046 76 V CA 1.594 63.865 62.300 -0.049 0.000 1.053 76 V CB -0.354 31.428 31.823 -0.068 0.000 0.679 76 V HN 0.228 nan 8.190 nan 0.000 0.458 77 D N 0.552 120.924 120.400 -0.046 0.000 2.117 77 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 77 D C 2.175 178.432 176.300 -0.072 0.000 0.987 77 D CA 1.213 55.179 54.000 -0.056 0.000 0.829 77 D CB -0.274 40.574 40.800 0.080 0.000 0.961 77 D HN 0.307 nan 8.370 nan 0.000 0.460 78 L N 0.439 121.681 121.223 0.033 0.000 2.043 78 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 78 L C 2.495 179.345 176.870 -0.034 0.000 1.075 78 L CA 1.554 56.428 54.840 0.058 0.000 0.752 78 L CB -0.627 41.515 42.059 0.139 0.000 0.891 78 L HN 0.119 nan 8.230 nan 0.000 0.432 79 G N -1.475 107.288 108.800 -0.062 0.000 2.421 79 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 79 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 79 G C 1.553 176.332 174.900 -0.202 0.000 1.143 79 G CA 1.070 46.112 45.100 -0.096 0.000 0.784 79 G HN 0.294 nan 8.290 nan 0.000 0.541 80 T N 1.470 115.833 114.554 -0.318 0.000 2.770 80 T HA -0.022 4.327 4.350 -0.000 0.000 0.263 80 T C 2.280 176.501 174.700 -0.799 0.000 1.039 80 T CA 0.548 62.300 62.100 -0.580 0.000 1.142 80 T CB -0.167 68.319 68.868 -0.636 0.000 0.868 80 T HN 0.006 nan 8.240 nan 0.000 0.435 81 L N 1.262 122.089 121.223 -0.659 0.000 2.079 81 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 81 L C 2.510 179.250 176.870 -0.217 0.000 1.081 81 L CA 1.498 55.995 54.840 -0.571 0.000 0.752 81 L CB -1.052 40.368 42.059 -1.065 0.000 0.896 81 L HN 0.182 nan 8.230 nan 0.000 0.433 82 R N -0.757 119.631 120.500 -0.187 0.000 2.073 82 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 82 R C 2.215 178.500 176.300 -0.025 0.000 1.134 82 R CA 1.495 57.557 56.100 -0.062 0.000 0.952 82 R CB -0.542 29.721 30.300 -0.061 0.000 0.850 82 R HN 0.454 nan 8.270 nan 0.000 0.433 83 G N -0.519 108.219 108.800 -0.103 0.000 2.402 83 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 83 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 83 G C 0.984 175.897 174.900 0.021 0.000 1.162 83 G CA 0.509 45.576 45.100 -0.055 0.000 0.777 83 G HN 0.269 nan 8.290 nan 0.000 0.539 84 Y N -0.055 120.145 120.300 -0.168 0.000 2.165 84 Y HA -0.050 4.500 4.550 -0.000 0.000 0.286 84 Y C 2.210 177.917 175.900 -0.322 0.000 1.155 84 Y CA 0.233 58.153 58.100 -0.299 0.000 1.164 84 Y CB -0.841 37.325 38.460 -0.491 0.000 0.978 84 Y HN 0.298 nan 8.280 nan 0.000 0.513 85 Y N -0.372 120.016 120.300 0.146 0.000 2.466 85 Y HA 0.129 4.679 4.550 -0.000 0.000 0.272 85 Y C 0.797 176.745 175.900 0.080 0.000 1.169 85 Y CA -0.298 57.875 58.100 0.121 0.000 1.285 85 Y CB -0.427 38.136 38.460 0.171 0.000 1.078 85 Y HN 0.052 nan 8.280 nan 0.000 0.523 86 N N 1.701 120.496 118.700 0.159 0.000 2.727 86 N HA -0.232 4.508 4.740 -0.000 0.000 0.251 86 N C -0.794 174.787 175.510 0.117 0.000 1.040 86 N CA 0.551 53.665 53.050 0.107 0.000 0.712 86 N CB -0.985 37.559 38.487 0.096 0.000 0.912 86 N HN 0.492 nan 8.380 nan 0.000 0.545 87 Q N -0.236 119.631 119.800 0.111 0.000 2.222 87 Q HA 0.428 4.768 4.340 -0.000 0.000 0.252 87 Q C 0.397 176.456 176.000 0.099 0.000 0.926 87 Q CA -0.510 55.357 55.803 0.107 0.000 0.899 87 Q CB 1.324 30.085 28.738 0.038 0.000 1.250 87 Q HN 0.402 nan 8.270 nan 0.000 0.441 88 S N 0.728 116.502 115.700 0.122 0.000 2.572 88 S HA -0.111 4.358 4.470 -0.000 0.000 0.267 88 S C 0.662 175.330 174.600 0.113 0.000 1.361 88 S CA 0.193 58.454 58.200 0.102 0.000 1.009 88 S CB 0.675 63.932 63.200 0.095 0.000 0.888 88 S HN 0.790 nan 8.310 nan 0.000 0.553 89 E N 1.140 121.390 120.200 0.083 0.000 2.474 89 E HA 0.264 4.613 4.350 -0.000 0.000 0.195 89 E C 1.462 178.113 176.600 0.085 0.000 1.039 89 E CA 0.385 56.836 56.400 0.084 0.000 0.881 89 E CB -0.253 29.480 29.700 0.055 0.000 0.970 89 E HN 0.740 nan 8.360 nan 0.000 0.486 90 A N 0.324 123.191 122.820 0.079 0.000 2.021 90 A HA 0.207 4.526 4.320 -0.000 0.000 0.216 90 A C 1.301 178.917 177.584 0.053 0.000 1.163 90 A CA 0.777 52.848 52.037 0.057 0.000 0.676 90 A CB 0.034 19.058 19.000 0.041 0.000 0.818 90 A HN 0.227 nan 8.150 nan 0.000 0.453 91 G N -0.446 108.399 108.800 0.076 0.000 2.371 91 G HA2 0.431 4.390 3.960 -0.000 0.000 0.326 91 G HA3 0.431 4.390 3.960 -0.000 0.000 0.326 91 G C -0.137 174.731 174.900 -0.053 0.000 1.127 91 G CA 0.188 45.281 45.100 -0.011 0.000 0.885 91 G HN 0.214 nan 8.290 nan 0.000 0.477 92 S N 0.647 116.267 115.700 -0.133 0.000 2.549 92 S HA 0.285 4.755 4.470 -0.000 0.000 0.283 92 S C -0.193 174.199 174.600 -0.347 0.000 1.320 92 S CA -0.130 58.001 58.200 -0.115 0.000 1.058 92 S CB 0.055 63.206 63.200 -0.081 0.000 0.882 92 S HN 0.600 nan 8.310 nan 0.000 0.498 93 H N 1.154 120.235 119.070 0.020 0.000 2.797 93 H HA 0.526 5.082 4.556 -0.000 0.000 0.372 93 H C -0.442 174.894 175.328 0.013 0.000 1.168 93 H CA -0.528 55.505 56.048 -0.024 0.000 1.163 93 H CB 2.025 31.822 29.762 0.057 0.000 1.778 93 H HN 0.523 nan 8.280 nan 0.000 0.551 94 T N 1.907 116.496 114.554 0.058 0.000 2.824 94 T HA 0.452 4.802 4.350 -0.000 0.000 0.282 94 T C -0.736 174.053 174.700 0.148 0.000 0.993 94 T CA -0.647 61.496 62.100 0.073 0.000 0.967 94 T CB 1.083 69.951 68.868 -0.000 0.000 0.960 94 T HN 0.171 nan 8.240 nan 0.000 0.441 95 V N 3.651 123.671 119.914 0.177 0.000 2.581 95 V HA 0.574 4.694 4.120 -0.000 0.000 0.303 95 V C -0.463 175.626 176.094 -0.009 0.000 1.041 95 V CA -0.676 61.714 62.300 0.149 0.000 0.907 95 V CB 1.991 33.941 31.823 0.212 0.000 0.994 95 V HN 0.832 nan 8.190 nan 0.000 0.442 96 Q N 3.009 122.737 119.800 -0.120 0.000 2.315 96 Q HA 0.607 4.947 4.340 -0.000 0.000 0.273 96 Q C -1.004 174.913 176.000 -0.138 0.000 1.053 96 Q CA -0.663 55.099 55.803 -0.069 0.000 0.817 96 Q CB 3.178 31.931 28.738 0.025 0.000 1.326 96 Q HN 0.694 nan 8.270 nan 0.000 0.423 97 R N 2.753 123.271 120.500 0.030 0.000 2.686 97 R HA 0.690 5.030 4.340 -0.000 0.000 0.283 97 R C -1.672 174.811 176.300 0.304 0.000 0.978 97 R CA -0.597 55.601 56.100 0.163 0.000 0.897 97 R CB 1.672 32.144 30.300 0.287 0.000 1.192 97 R HN 0.611 nan 8.270 nan 0.000 0.457 98 M N 5.234 124.970 119.600 0.226 0.000 2.271 98 M HA 0.315 4.795 4.480 -0.000 0.000 0.285 98 M C -2.155 174.294 176.300 0.248 0.000 1.059 98 M CA -0.631 54.736 55.300 0.110 0.000 0.940 98 M CB 1.885 34.502 32.600 0.029 0.000 1.636 98 M HN 0.765 nan 8.290 nan 0.000 0.460 99 Y N 1.901 122.347 120.300 0.244 0.000 2.588 99 Y HA 0.958 5.508 4.550 -0.000 0.000 0.343 99 Y C -0.499 175.615 175.900 0.358 0.000 1.065 99 Y CA -0.464 57.851 58.100 0.358 0.000 1.038 99 Y CB 1.399 40.116 38.460 0.428 0.000 1.297 99 Y HN 0.887 nan 8.280 nan 0.000 0.467 100 G N -0.524 108.569 108.800 0.488 0.000 2.317 100 G HA2 0.484 4.444 3.960 -0.000 0.000 0.293 100 G HA3 0.484 4.444 3.960 -0.000 0.000 0.293 100 G C -1.772 172.946 174.900 -0.303 0.000 1.287 100 G CA -0.444 44.825 45.100 0.282 0.000 0.850 100 G HN 1.650 nan 8.290 nan 0.000 0.515 101 c N -0.749 117.784 118.600 -0.112 0.000 2.783 101 c HA 0.851 5.421 4.570 -0.000 0.000 0.312 101 c C -1.383 172.718 174.090 0.018 0.000 1.182 101 c CA -1.259 54.957 56.329 -0.188 0.000 1.432 101 c CB 1.579 44.092 42.510 0.004 0.000 1.933 101 c HN 0.695 nan 8.230 nan 0.000 0.473 102 D N 1.498 121.880 120.400 -0.030 0.000 2.185 102 D HA 0.652 5.291 4.640 -0.000 0.000 0.247 102 D C -0.107 176.120 176.300 -0.121 0.000 1.027 102 D CA -0.037 53.969 54.000 0.011 0.000 0.861 102 D CB 2.148 42.991 40.800 0.072 0.000 1.202 102 D HN 0.929 nan 8.370 nan 0.000 0.453 103 V N -1.106 118.785 119.914 -0.038 0.000 2.769 103 V HA 0.934 5.054 4.120 -0.000 0.000 0.312 103 V C 0.610 176.721 176.094 0.028 0.000 1.061 103 V CA -0.816 61.476 62.300 -0.013 0.000 0.931 103 V CB 1.513 33.347 31.823 0.018 0.000 1.010 103 V HN 0.486 nan 8.190 nan 0.000 0.433 104 G N 1.643 110.480 108.800 0.061 0.000 2.553 104 G HA2 0.374 4.333 3.960 -0.000 0.000 0.278 104 G HA3 0.374 4.333 3.960 -0.000 0.000 0.278 104 G C 1.092 176.098 174.900 0.177 0.000 1.349 104 G CA 0.117 45.263 45.100 0.076 0.000 1.037 104 G HN 1.579 nan 8.290 nan 0.000 0.508 105 S N -0.670 115.113 115.700 0.139 0.000 2.442 105 S HA -0.154 4.315 4.470 -0.000 0.000 0.236 105 S C 1.474 176.195 174.600 0.201 0.000 1.007 105 S CA 1.774 60.077 58.200 0.172 0.000 0.965 105 S CB -0.228 63.019 63.200 0.078 0.000 0.773 105 S HN 0.644 nan 8.310 nan 0.000 0.504 106 D N -1.410 119.092 120.400 0.170 0.000 2.340 106 D HA -0.045 4.595 4.640 -0.000 0.000 0.220 106 D C -0.042 176.421 176.300 0.271 0.000 1.039 106 D CA -0.215 53.860 54.000 0.124 0.000 0.866 106 D CB -0.817 40.031 40.800 0.081 0.000 0.913 106 D HN 0.449 nan 8.370 nan 0.000 0.523 107 W N 0.544 121.878 121.300 0.056 0.000 3.160 107 W HA -0.237 4.423 4.660 -0.000 0.000 0.299 107 W C -0.202 176.350 176.519 0.055 0.000 1.141 107 W CA -0.389 56.993 57.345 0.061 0.000 0.612 107 W CB -2.436 27.047 29.460 0.038 0.000 2.186 107 W HN 0.087 nan 8.180 nan 0.000 1.364 108 R N -0.269 120.375 120.500 0.240 0.000 2.674 108 R HA 0.563 4.902 4.340 -0.000 0.000 0.266 108 R C 0.174 176.579 176.300 0.176 0.000 1.016 108 R CA -1.265 54.948 56.100 0.189 0.000 1.062 108 R CB 0.560 30.955 30.300 0.158 0.000 1.142 108 R HN -0.166 nan 8.270 nan 0.000 0.517 109 F N 1.742 121.719 119.950 0.044 0.000 2.612 109 F HA -0.101 4.425 4.527 -0.000 0.000 0.389 109 F C 0.564 176.387 175.800 0.039 0.000 1.055 109 F CA 0.314 58.330 58.000 0.027 0.000 1.232 109 F CB 0.467 39.471 39.000 0.007 0.000 1.044 109 F HN 0.348 nan 8.300 nan 0.000 0.560 110 L N 5.968 126.768 121.223 -0.705 0.000 2.586 110 L HA 0.380 4.720 4.340 -0.000 0.000 0.204 110 L C 0.090 176.578 176.870 -0.637 0.000 1.053 110 L CA 0.929 55.500 54.840 -0.448 0.000 0.856 110 L CB -0.269 41.671 42.059 -0.198 0.000 1.192 110 L HN 0.757 nan 8.230 nan 0.000 0.484 111 R N -1.410 118.581 120.500 -0.849 0.000 2.712 111 R HA 0.616 4.956 4.340 -0.000 0.000 0.272 111 R C -1.203 174.858 176.300 -0.399 0.000 1.032 111 R CA -0.448 55.359 56.100 -0.487 0.000 0.874 111 R CB 0.755 31.028 30.300 -0.044 0.000 1.256 111 R HN 0.031 nan 8.270 nan 0.000 0.468 112 G N 1.297 110.055 108.800 -0.069 0.000 2.638 112 G HA2 0.692 4.652 3.960 -0.000 0.000 0.302 112 G HA3 0.692 4.652 3.960 -0.000 0.000 0.302 112 G C -1.829 172.970 174.900 -0.168 0.000 1.365 112 G CA -0.767 44.215 45.100 -0.197 0.000 0.987 112 G HN 0.533 nan 8.290 nan 0.000 0.495 113 Y N -0.363 120.088 120.300 0.253 0.000 2.571 113 Y HA 0.754 5.303 4.550 -0.000 0.000 0.341 113 Y C -0.778 175.347 175.900 0.375 0.000 1.076 113 Y CA -1.571 56.678 58.100 0.248 0.000 1.029 113 Y CB 2.082 40.651 38.460 0.182 0.000 1.308 113 Y HN 0.638 nan 8.280 nan 0.000 0.461 114 H N 2.124 121.441 119.070 0.411 0.000 3.275 114 H HA 0.381 4.936 4.556 -0.000 0.000 0.326 114 H C -1.854 173.771 175.328 0.494 0.000 1.096 114 H CA -0.348 55.967 56.048 0.446 0.000 1.579 114 H CB 1.251 31.201 29.762 0.314 0.000 1.834 114 H HN 1.022 nan 8.280 nan 0.000 0.510 115 Q N 3.154 123.111 119.800 0.262 0.000 2.345 115 Q HA 0.392 4.732 4.340 -0.000 0.000 0.268 115 Q C -1.609 174.603 176.000 0.353 0.000 1.054 115 Q CA -1.030 54.978 55.803 0.341 0.000 0.835 115 Q CB 3.228 32.131 28.738 0.275 0.000 1.339 115 Q HN 0.498 nan 8.270 nan 0.000 0.447 116 Y N 0.111 120.606 120.300 0.325 0.000 2.433 116 Y HA 0.675 5.224 4.550 -0.000 0.000 0.337 116 Y C -1.653 174.467 175.900 0.367 0.000 1.026 116 Y CA -0.586 57.732 58.100 0.365 0.000 1.037 116 Y CB 1.719 40.473 38.460 0.490 0.000 1.245 116 Y HN 0.721 nan 8.280 nan 0.000 0.443 117 A N 4.175 127.176 122.820 0.302 0.000 2.454 117 A HA 0.709 5.029 4.320 -0.000 0.000 0.302 117 A C -2.586 175.201 177.584 0.339 0.000 1.079 117 A CA -0.622 51.630 52.037 0.357 0.000 0.731 117 A CB 1.326 20.453 19.000 0.211 0.000 1.299 117 A HN 0.653 nan 8.150 nan 0.000 0.413 118 Y N 1.120 121.545 120.300 0.208 0.000 2.350 118 Y HA 0.416 4.966 4.550 -0.000 0.000 0.338 118 Y C -0.289 175.657 175.900 0.077 0.000 0.961 118 Y CA -1.071 57.094 58.100 0.108 0.000 1.100 118 Y CB 1.138 39.634 38.460 0.061 0.000 1.179 118 Y HN 0.880 nan 8.280 nan 0.000 0.454 119 D N 4.629 124.871 120.400 -0.263 0.000 2.686 119 D HA -0.190 4.450 4.640 -0.000 0.000 0.235 119 D C 1.181 177.426 176.300 -0.092 0.000 1.160 119 D CA 1.846 55.697 54.000 -0.247 0.000 0.645 119 D CB -1.060 39.501 40.800 -0.399 0.000 1.039 119 D HN 1.237 nan 8.370 nan 0.000 0.423 120 G N -0.525 108.265 108.800 -0.016 0.000 2.168 120 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.263 120 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.263 120 G C 0.267 175.197 174.900 0.050 0.000 0.977 120 G CA 0.922 46.031 45.100 0.014 0.000 0.659 120 G HN 0.508 nan 8.290 nan 0.000 0.533 121 K N 0.627 121.079 120.400 0.087 0.000 2.270 121 K HA 0.420 4.740 4.320 -0.000 0.000 0.255 121 K C -0.781 175.946 176.600 0.210 0.000 0.936 121 K CA -1.089 55.272 56.287 0.122 0.000 0.809 121 K CB 1.235 33.792 32.500 0.095 0.000 1.131 121 K HN 0.032 nan 8.250 nan 0.000 0.427 122 D N 2.081 122.596 120.400 0.192 0.000 2.581 122 D HA -0.136 4.504 4.640 -0.000 0.000 0.238 122 D C 0.003 176.488 176.300 0.310 0.000 1.145 122 D CA 0.809 54.951 54.000 0.237 0.000 0.866 122 D CB 0.296 41.199 40.800 0.171 0.000 1.151 122 D HN 0.489 nan 8.370 nan 0.000 0.500 123 Y N 3.296 123.753 120.300 0.262 0.000 2.439 123 Y HA 0.358 4.908 4.550 -0.000 0.000 0.281 123 Y C 0.330 176.329 175.900 0.166 0.000 1.145 123 Y CA 0.129 58.382 58.100 0.254 0.000 1.252 123 Y CB 0.593 39.288 38.460 0.392 0.000 1.271 123 Y HN 0.425 nan 8.280 nan 0.000 0.516 124 I N 0.626 121.347 120.570 0.251 0.000 2.752 124 I HA 0.668 4.838 4.170 -0.000 0.000 0.295 124 I C -1.755 174.633 176.117 0.452 0.000 1.219 124 I CA -0.894 60.492 61.300 0.143 0.000 1.030 124 I CB 2.024 39.949 38.000 -0.126 0.000 1.259 124 I HN 0.193 nan 8.210 nan 0.000 0.423 125 A N 5.860 128.975 122.820 0.490 0.000 2.572 125 A HA 0.711 5.030 4.320 -0.000 0.000 0.295 125 A C -2.102 175.781 177.584 0.499 0.000 1.072 125 A CA -0.537 51.821 52.037 0.535 0.000 0.691 125 A CB 1.694 20.903 19.000 0.347 0.000 1.291 125 A HN 0.647 nan 8.150 nan 0.000 0.404 126 L N 1.553 122.972 121.223 0.326 0.000 2.292 126 L HA 0.463 4.803 4.340 -0.000 0.000 0.284 126 L C 0.215 177.082 176.870 -0.004 0.000 1.065 126 L CA -0.264 54.504 54.840 -0.120 0.000 0.806 126 L CB 0.544 42.459 42.059 -0.240 0.000 1.175 126 L HN 0.638 nan 8.230 nan 0.000 0.431 127 K N 3.343 123.692 120.400 -0.085 0.000 2.187 127 K HA 0.045 4.365 4.320 -0.000 0.000 0.247 127 K C 0.832 177.447 176.600 0.025 0.000 1.019 127 K CA -0.205 56.082 56.287 0.001 0.000 0.893 127 K CB 0.414 32.904 32.500 -0.016 0.000 1.025 127 K HN 0.655 nan 8.250 nan 0.000 0.500 128 E N 1.152 121.389 120.200 0.062 0.000 2.265 128 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 128 E C 0.784 177.428 176.600 0.073 0.000 0.996 128 E CA 1.239 57.692 56.400 0.088 0.000 0.832 128 E CB 0.168 29.919 29.700 0.084 0.000 0.756 128 E HN 0.504 nan 8.360 nan 0.000 0.491 129 D N -0.078 120.342 120.400 0.033 0.000 2.363 129 D HA -0.136 4.503 4.640 -0.000 0.000 0.226 129 D C 1.015 177.309 176.300 -0.010 0.000 1.020 129 D CA 0.129 54.142 54.000 0.022 0.000 0.892 129 D CB -0.425 40.379 40.800 0.005 0.000 0.900 129 D HN 0.195 nan 8.370 nan 0.000 0.531 130 L N -1.161 120.036 121.223 -0.042 0.000 3.839 130 L HA -0.288 4.052 4.340 -0.000 0.000 0.416 130 L C 0.649 177.429 176.870 -0.149 0.000 1.195 130 L CA 0.489 55.265 54.840 -0.106 0.000 0.946 130 L CB -1.660 40.375 42.059 -0.040 0.000 1.891 130 L HN 0.202 nan 8.230 nan 0.000 0.963 131 R N -1.159 119.248 120.500 -0.156 0.000 2.526 131 R HA 0.210 4.550 4.340 -0.000 0.000 0.346 131 R C 0.023 176.246 176.300 -0.128 0.000 0.926 131 R CA 0.682 56.715 56.100 -0.112 0.000 1.147 131 R CB 1.167 31.443 30.300 -0.039 0.000 1.629 131 R HN 0.439 nan 8.270 nan 0.000 0.516 132 S N -1.276 114.278 115.700 -0.243 0.000 2.570 132 S HA 0.558 5.028 4.470 -0.000 0.000 0.270 132 S C -1.460 172.970 174.600 -0.284 0.000 1.149 132 S CA -1.015 57.097 58.200 -0.147 0.000 0.837 132 S CB 1.316 64.507 63.200 -0.016 0.000 1.124 132 S HN 0.180 nan 8.310 nan 0.000 0.465 133 W N 0.522 121.861 121.300 0.065 0.000 2.689 133 W HA 0.601 5.261 4.660 -0.000 0.000 0.340 133 W C -0.355 176.184 176.519 0.033 0.000 1.060 133 W CA -0.584 56.804 57.345 0.072 0.000 1.218 133 W CB 1.994 31.489 29.460 0.059 0.000 1.410 133 W HN 0.580 nan 8.180 nan 0.000 0.528 134 T N 2.814 117.543 114.554 0.293 0.000 2.832 134 T HA 0.560 4.910 4.350 -0.000 0.000 0.313 134 T C 0.007 174.767 174.700 0.100 0.000 1.035 134 T CA -0.389 61.807 62.100 0.160 0.000 0.950 134 T CB 0.138 69.087 68.868 0.136 0.000 0.984 134 T HN 0.477 nan 8.240 nan 0.000 0.486 135 A N 2.372 125.192 122.820 -0.001 0.000 2.310 135 A HA 0.786 5.106 4.320 -0.000 0.000 0.299 135 A C 1.208 178.723 177.584 -0.115 0.000 1.147 135 A CA -0.462 51.485 52.037 -0.150 0.000 0.818 135 A CB 0.541 19.396 19.000 -0.242 0.000 1.096 135 A HN 0.883 nan 8.150 nan 0.000 0.495 136 A N 1.902 124.630 122.820 -0.153 0.000 1.887 136 A HA 0.354 4.674 4.320 -0.000 0.000 0.210 136 A C 0.776 178.331 177.584 -0.049 0.000 1.221 136 A CA 1.482 53.486 52.037 -0.054 0.000 0.635 136 A CB -0.214 18.791 19.000 0.008 0.000 0.881 136 A HN 0.874 nan 8.150 nan 0.000 0.456 137 D N -2.884 117.466 120.400 -0.084 0.000 2.654 137 D HA 0.352 4.992 4.640 -0.000 0.000 0.255 137 D C 0.844 177.059 176.300 -0.142 0.000 1.101 137 D CA -0.672 53.305 54.000 -0.039 0.000 1.116 137 D CB 0.046 40.904 40.800 0.096 0.000 1.348 137 D HN -0.051 nan 8.370 nan 0.000 0.609 138 M N -0.122 119.402 119.600 -0.128 0.000 2.213 138 M HA -0.027 4.453 4.480 -0.000 0.000 0.263 138 M C 1.958 178.052 176.300 -0.343 0.000 1.062 138 M CA 1.542 56.720 55.300 -0.205 0.000 1.105 138 M CB -1.255 31.256 32.600 -0.148 0.000 1.385 138 M HN 0.668 nan 8.290 nan 0.000 0.417 139 A N 0.366 122.968 122.820 -0.364 0.000 1.902 139 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 139 A C 2.403 179.675 177.584 -0.520 0.000 1.181 139 A CA 1.914 53.601 52.037 -0.584 0.000 0.623 139 A CB -0.824 17.775 19.000 -0.669 0.000 0.818 139 A HN 0.478 nan 8.150 nan 0.000 0.443 140 A N -1.136 121.341 122.820 -0.572 0.000 2.070 140 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 140 A C 2.070 179.236 177.584 -0.696 0.000 1.159 140 A CA 1.842 53.274 52.037 -1.008 0.000 0.656 140 A CB -0.392 17.998 19.000 -1.017 0.000 0.800 140 A HN 0.605 nan 8.150 nan 0.000 0.453 141 Q N -1.049 118.420 119.800 -0.552 0.000 2.187 141 Q HA -0.054 4.285 4.340 -0.000 0.000 0.199 141 Q C 1.882 177.453 176.000 -0.716 0.000 0.957 141 Q CA 1.760 57.219 55.803 -0.572 0.000 0.857 141 Q CB -0.151 28.347 28.738 -0.400 0.000 0.929 141 Q HN 0.564 nan 8.270 nan 0.000 0.453 142 T N -0.695 113.517 114.554 -0.570 0.000 2.857 142 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 142 T C 1.611 176.041 174.700 -0.451 0.000 1.048 142 T CA 1.517 63.341 62.100 -0.461 0.000 1.139 142 T CB -0.248 68.260 68.868 -0.601 0.000 0.874 142 T HN 0.314 nan 8.240 nan 0.000 0.455 143 T N 1.589 115.814 114.554 -0.548 0.000 2.821 143 T HA -0.028 4.322 4.350 -0.000 0.000 0.267 143 T C 1.950 176.116 174.700 -0.890 0.000 1.046 143 T CA 0.998 62.685 62.100 -0.688 0.000 1.139 143 T CB -0.079 68.346 68.868 -0.740 0.000 0.871 143 T HN 0.371 nan 8.240 nan 0.000 0.454 144 K N 0.082 120.007 120.400 -0.793 0.000 2.026 144 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 144 K C 2.223 178.545 176.600 -0.463 0.000 1.048 144 K CA 1.355 57.211 56.287 -0.719 0.000 0.929 144 K CB -0.125 32.037 32.500 -0.563 0.000 0.713 144 K HN 0.351 nan 8.250 nan 0.000 0.439 145 H N 0.978 119.877 119.070 -0.286 0.000 2.289 145 H HA -0.115 4.441 4.556 -0.000 0.000 0.296 145 H C 2.075 177.302 175.328 -0.167 0.000 1.091 145 H CA 1.508 57.443 56.048 -0.188 0.000 1.274 145 H CB -0.247 29.416 29.762 -0.165 0.000 1.364 145 H HN 0.214 nan 8.280 nan 0.000 0.490 146 K N -0.307 120.050 120.400 -0.072 0.000 2.044 146 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 146 K C 2.178 178.818 176.600 0.066 0.000 1.049 146 K CA 1.492 57.757 56.287 -0.036 0.000 0.927 146 K CB -0.145 32.303 32.500 -0.086 0.000 0.713 146 K HN 0.280 nan 8.250 nan 0.000 0.443 147 W N 1.317 122.427 121.300 -0.317 0.000 2.467 147 W HA -0.040 4.620 4.660 -0.000 0.000 0.275 147 W C 1.834 178.221 176.519 -0.220 0.000 1.239 147 W CA 0.402 57.529 57.345 -0.365 0.000 1.266 147 W CB -0.649 28.354 29.460 -0.763 0.000 1.112 147 W HN 0.237 nan 8.180 nan 0.000 0.576 148 E N -0.031 120.171 120.200 0.003 0.000 2.047 148 E HA -0.139 4.210 4.350 -0.000 0.000 0.191 148 E C 2.375 178.856 176.600 -0.199 0.000 0.987 148 E CA 1.605 58.003 56.400 -0.003 0.000 0.799 148 E CB -0.313 29.412 29.700 0.043 0.000 0.752 148 E HN 0.077 nan 8.360 nan 0.000 0.449 149 A N 1.111 123.853 122.820 -0.130 0.000 1.902 149 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 149 A C 2.259 179.783 177.584 -0.099 0.000 1.181 149 A CA 1.626 53.576 52.037 -0.146 0.000 0.623 149 A CB -0.559 18.415 19.000 -0.044 0.000 0.818 149 A HN 0.296 nan 8.150 nan 0.000 0.443 150 A N -1.766 121.046 122.820 -0.013 0.000 2.239 150 A HA 0.098 4.418 4.320 -0.000 0.000 0.209 150 A C 0.578 178.235 177.584 0.121 0.000 1.171 150 A CA 0.476 52.547 52.037 0.056 0.000 0.768 150 A CB -0.798 18.218 19.000 0.026 0.000 0.790 150 A HN 0.623 nan 8.150 nan 0.000 0.478 151 H N -1.584 117.515 119.070 0.048 0.000 2.592 151 H HA -0.131 4.425 4.556 -0.000 0.000 0.323 151 H C 0.998 176.346 175.328 0.034 0.000 1.117 151 H CA 0.554 56.637 56.048 0.058 0.000 1.120 151 H CB -1.672 28.106 29.762 0.027 0.000 1.561 151 H HN 0.305 nan 8.280 nan 0.000 0.409 152 V N -0.191 119.791 119.914 0.113 0.000 2.488 152 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 152 V C 2.536 178.693 176.094 0.105 0.000 1.046 152 V CA 1.765 64.070 62.300 0.008 0.000 1.053 152 V CB -0.388 31.297 31.823 -0.230 0.000 0.679 152 V HN 0.695 nan 8.190 nan 0.000 0.458 153 A N 0.359 123.346 122.820 0.277 0.000 1.877 153 A HA -0.246 4.073 4.320 -0.000 0.000 0.216 153 A C 2.113 179.694 177.584 -0.006 0.000 1.186 153 A CA 2.027 54.092 52.037 0.048 0.000 0.620 153 A CB -0.502 18.448 19.000 -0.083 0.000 0.822 153 A HN 0.551 nan 8.150 nan 0.000 0.443 154 E N -0.524 119.709 120.200 0.056 0.000 2.085 154 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 154 E C 2.188 178.784 176.600 -0.007 0.000 0.994 154 E CA 1.635 58.051 56.400 0.027 0.000 0.801 154 E CB -0.213 29.525 29.700 0.064 0.000 0.743 154 E HN 0.778 nan 8.360 nan 0.000 0.453 155 Q N -0.349 119.444 119.800 -0.011 0.000 2.079 155 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 155 Q C 1.861 177.829 176.000 -0.053 0.000 0.974 155 Q CA 0.716 56.493 55.803 -0.043 0.000 0.840 155 Q CB 0.032 28.724 28.738 -0.076 0.000 0.898 155 Q HN 0.198 nan 8.270 nan 0.000 0.430 156 L N 0.853 122.024 121.223 -0.087 0.000 2.156 156 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 156 L C 2.300 179.167 176.870 -0.004 0.000 1.095 156 L CA 1.660 56.449 54.840 -0.086 0.000 0.770 156 L CB -0.679 41.264 42.059 -0.194 0.000 0.914 156 L HN 0.176 nan 8.230 nan 0.000 0.439 157 R N -0.470 120.004 120.500 -0.043 0.000 2.081 157 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 157 R C 2.092 178.342 176.300 -0.084 0.000 1.131 157 R CA 1.513 57.573 56.100 -0.067 0.000 0.960 157 R CB -0.290 29.960 30.300 -0.082 0.000 0.856 157 R HN 0.314 nan 8.270 nan 0.000 0.436 158 A N 0.094 122.888 122.820 -0.043 0.000 1.930 158 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 158 A C 1.975 179.559 177.584 0.001 0.000 1.175 158 A CA 1.169 53.182 52.037 -0.040 0.000 0.627 158 A CB -0.827 18.163 19.000 -0.017 0.000 0.815 158 A HN 0.614 nan 8.150 nan 0.000 0.443 159 Y N 0.805 121.069 120.300 -0.060 0.000 2.060 159 Y HA -0.186 4.364 4.550 -0.000 0.000 0.276 159 Y C 2.013 177.925 175.900 0.020 0.000 1.127 159 Y CA 2.089 60.178 58.100 -0.018 0.000 1.104 159 Y CB -0.609 37.820 38.460 -0.052 0.000 0.983 159 Y HN 0.202 nan 8.280 nan 0.000 0.483 160 L N 0.080 121.297 121.223 -0.009 0.000 2.012 160 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 160 L C 2.420 179.274 176.870 -0.027 0.000 1.073 160 L CA 2.040 56.864 54.840 -0.026 0.000 0.748 160 L CB -0.743 41.406 42.059 0.149 0.000 0.891 160 L HN 0.263 nan 8.230 nan 0.000 0.431 161 E N -0.313 119.717 120.200 -0.284 0.000 2.204 161 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 161 E C 1.801 178.222 176.600 -0.299 0.000 0.989 161 E CA 0.801 56.777 56.400 -0.707 0.000 0.824 161 E CB 0.051 29.238 29.700 -0.856 0.000 0.756 161 E HN 0.567 nan 8.360 nan 0.000 0.477 162 G N -0.692 107.998 108.800 -0.183 0.000 2.463 162 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.211 162 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.211 162 G C 1.300 176.158 174.900 -0.071 0.000 1.881 162 G CA 0.514 45.552 45.100 -0.104 0.000 0.722 162 G HN 0.214 nan 8.290 nan 0.000 0.709 163 T N -0.244 114.280 114.554 -0.051 0.000 2.803 163 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 163 T C 2.316 177.023 174.700 0.012 0.000 1.052 163 T CA 2.276 64.419 62.100 0.072 0.000 1.136 163 T CB -0.774 68.212 68.868 0.196 0.000 0.864 163 T HN 0.315 nan 8.240 nan 0.000 0.467 164 c N 0.898 119.292 118.600 -0.344 0.000 2.436 164 c HA 0.015 4.585 4.570 -0.000 0.000 0.277 164 c C 2.879 176.947 174.090 -0.036 0.000 1.241 164 c CA 1.185 57.338 56.329 -0.293 0.000 1.721 164 c CB -1.396 40.791 42.510 -0.537 0.000 2.043 164 c HN 0.612 nan 8.230 nan 0.000 0.472 165 V N 0.427 120.332 119.914 -0.015 0.000 2.427 165 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 165 V C 2.215 178.291 176.094 -0.030 0.000 1.051 165 V CA 2.586 64.899 62.300 0.022 0.000 1.048 165 V CB -0.999 30.891 31.823 0.112 0.000 0.666 165 V HN 0.673 nan 8.190 nan 0.000 0.456 166 E N -0.633 119.546 120.200 -0.034 0.000 2.058 166 E HA -0.236 4.113 4.350 -0.000 0.000 0.194 166 E C 1.786 178.256 176.600 -0.215 0.000 0.997 166 E CA 2.200 58.536 56.400 -0.106 0.000 0.801 166 E CB -0.263 29.379 29.700 -0.096 0.000 0.746 166 E HN 0.847 nan 8.360 nan 0.000 0.450 167 W N 0.135 121.287 121.300 -0.247 0.000 2.770 167 W HA 0.027 4.687 4.660 -0.000 0.000 0.256 167 W C 1.918 177.987 176.519 -0.750 0.000 1.291 167 W CA -0.212 56.844 57.345 -0.481 0.000 1.396 167 W CB -0.035 29.180 29.460 -0.407 0.000 1.114 167 W HN 0.131 nan 8.180 nan 0.000 0.637 168 L N 1.116 122.225 121.223 -0.191 0.000 2.005 168 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 168 L C 2.333 179.021 176.870 -0.302 0.000 1.072 168 L CA 1.941 56.688 54.840 -0.153 0.000 0.744 168 L CB -0.974 41.045 42.059 -0.067 0.000 0.895 168 L HN -0.117 nan 8.230 nan 0.000 0.433 169 R N -0.606 119.692 120.500 -0.337 0.000 2.094 169 R HA -0.228 4.111 4.340 -0.000 0.000 0.239 169 R C 2.508 178.638 176.300 -0.283 0.000 1.137 169 R CA 2.050 57.910 56.100 -0.399 0.000 0.943 169 R CB -0.560 29.651 30.300 -0.149 0.000 0.850 169 R HN 0.397 nan 8.270 nan 0.000 0.433 170 R N -0.064 120.274 120.500 -0.270 0.000 2.103 170 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 170 R C 1.938 178.174 176.300 -0.106 0.000 1.142 170 R CA 1.791 57.753 56.100 -0.230 0.000 0.960 170 R CB -0.276 29.780 30.300 -0.407 0.000 0.858 170 R HN 0.235 nan 8.270 nan 0.000 0.439 171 Y N 0.965 121.171 120.300 -0.156 0.000 2.145 171 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 171 Y C 2.296 177.853 175.900 -0.571 0.000 1.145 171 Y CA 0.900 58.825 58.100 -0.292 0.000 1.148 171 Y CB -0.862 37.453 38.460 -0.242 0.000 0.981 171 Y HN 0.046 nan 8.280 nan 0.000 0.507 172 L N 0.133 121.145 121.223 -0.351 0.000 1.990 172 L HA -0.282 4.058 4.340 -0.000 0.000 0.213 172 L C 2.431 179.156 176.870 -0.241 0.000 1.072 172 L CA 2.240 56.805 54.840 -0.458 0.000 0.755 172 L CB -0.697 40.865 42.059 -0.827 0.000 0.889 172 L HN 0.336 nan 8.230 nan 0.000 0.432 173 E N -0.606 119.541 120.200 -0.087 0.000 2.072 173 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 173 E C 1.777 178.339 176.600 -0.063 0.000 0.982 173 E CA 1.037 57.441 56.400 0.007 0.000 0.803 173 E CB -0.435 29.302 29.700 0.062 0.000 0.755 173 E HN 0.482 nan 8.360 nan 0.000 0.453 174 N N 1.178 119.830 118.700 -0.080 0.000 2.149 174 N HA -0.085 4.655 4.740 -0.000 0.000 0.188 174 N C 1.516 176.961 175.510 -0.108 0.000 1.019 174 N CA 1.543 54.577 53.050 -0.027 0.000 0.857 174 N CB -0.134 38.411 38.487 0.096 0.000 0.997 174 N HN 0.329 nan 8.380 nan 0.000 0.426 175 G N 0.204 108.746 108.800 -0.431 0.000 3.936 175 G HA2 0.050 4.010 3.960 -0.000 0.000 0.296 175 G HA3 0.050 4.010 3.960 -0.000 0.000 0.296 175 G C 1.149 175.797 174.900 -0.421 0.000 1.121 175 G CA -0.361 44.339 45.100 -0.667 0.000 0.899 175 G HN 0.168 nan 8.290 nan 0.000 0.542 176 K N 0.749 121.022 120.400 -0.211 0.000 2.107 176 K HA -0.241 4.079 4.320 -0.000 0.000 0.211 176 K C 1.994 178.553 176.600 -0.068 0.000 1.049 176 K CA 2.045 58.272 56.287 -0.101 0.000 0.927 176 K CB -0.022 32.462 32.500 -0.027 0.000 0.714 176 K HN 0.440 nan 8.250 nan 0.000 0.452 177 E N -1.041 119.126 120.200 -0.054 0.000 2.153 177 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 177 E C 1.756 178.341 176.600 -0.026 0.000 0.988 177 E CA 1.659 58.048 56.400 -0.017 0.000 0.811 177 E CB 0.078 29.780 29.700 0.004 0.000 0.746 177 E HN 0.589 nan 8.360 nan 0.000 0.466 178 T N -2.666 111.845 114.554 -0.071 0.000 2.975 178 T HA 0.202 4.552 4.350 -0.000 0.000 0.257 178 T C 1.565 176.188 174.700 -0.129 0.000 1.003 178 T CA -0.240 61.800 62.100 -0.100 0.000 0.932 178 T CB 0.146 68.983 68.868 -0.052 0.000 1.087 178 T HN -0.007 nan 8.240 nan 0.000 0.512 179 L N 0.027 121.175 121.223 -0.125 0.000 2.286 179 L HA 0.352 4.692 4.340 -0.000 0.000 0.203 179 L C 2.453 179.402 176.870 0.130 0.000 1.068 179 L CA 0.531 55.353 54.840 -0.029 0.000 0.811 179 L CB -0.159 41.722 42.059 -0.297 0.000 0.989 179 L HN 0.181 nan 8.230 nan 0.000 0.467 180 Q N 0.286 120.122 119.800 0.059 0.000 2.282 180 Q HA 0.068 4.407 4.340 -0.000 0.000 0.205 180 Q C 0.266 176.377 176.000 0.185 0.000 0.915 180 Q CA 0.002 55.900 55.803 0.159 0.000 0.949 180 Q CB 0.368 29.178 28.738 0.121 0.000 1.035 180 Q HN 0.186 nan 8.270 nan 0.000 0.484 181 R N 1.217 121.834 120.500 0.195 0.000 2.338 181 R HA 0.183 4.523 4.340 -0.000 0.000 0.317 181 R C -0.624 175.871 176.300 0.325 0.000 0.968 181 R CA -0.094 56.123 56.100 0.196 0.000 0.849 181 R CB 0.957 31.330 30.300 0.121 0.000 1.128 181 R HN -0.040 nan 8.270 nan 0.000 0.448 182 T N 0.989 115.712 114.554 0.283 0.000 3.016 182 T HA 0.219 4.568 4.350 -0.000 0.000 0.335 182 T C -0.415 174.488 174.700 0.337 0.000 1.176 182 T CA -1.023 61.279 62.100 0.336 0.000 0.987 182 T CB 0.487 69.498 68.868 0.237 0.000 1.073 182 T HN 0.398 nan 8.240 nan 0.000 0.547 183 D N 3.087 123.725 120.400 0.398 0.000 2.425 183 D HA 0.424 5.064 4.640 -0.000 0.000 0.247 183 D C 0.547 176.958 176.300 0.184 0.000 1.147 183 D CA 0.038 54.204 54.000 0.276 0.000 0.879 183 D CB 1.129 42.099 40.800 0.283 0.000 1.179 183 D HN 0.823 nan 8.370 nan 0.000 0.456 184 A N 3.811 126.693 122.820 0.103 0.000 2.322 184 A HA 0.524 4.844 4.320 -0.000 0.000 0.269 184 A C -2.280 175.281 177.584 -0.039 0.000 1.094 184 A CA -1.164 50.867 52.037 -0.010 0.000 0.807 184 A CB 0.168 19.202 19.000 0.057 0.000 1.047 184 A HN 0.323 nan 8.150 nan 0.000 0.487 185 P HA 0.325 nan 4.420 nan 0.000 0.280 185 P C -0.993 176.363 177.300 0.093 0.000 1.244 185 P CA -0.337 62.783 63.100 0.034 0.000 0.784 185 P CB 0.496 32.130 31.700 -0.109 0.000 0.913 186 K N 1.832 122.330 120.400 0.163 0.000 2.273 186 K HA 0.326 4.645 4.320 -0.000 0.000 0.287 186 K C 0.386 177.117 176.600 0.218 0.000 1.089 186 K CA -0.056 56.322 56.287 0.151 0.000 0.909 186 K CB -0.329 32.252 32.500 0.135 0.000 1.123 186 K HN 0.493 nan 8.250 nan 0.000 0.473 187 T N 0.667 115.332 114.554 0.185 0.000 2.945 187 T HA 0.576 4.926 4.350 -0.000 0.000 0.286 187 T C -0.462 174.420 174.700 0.303 0.000 1.025 187 T CA -0.781 61.452 62.100 0.222 0.000 1.039 187 T CB 1.243 70.177 68.868 0.109 0.000 1.068 187 T HN 0.744 nan 8.240 nan 0.000 0.497 188 H N 0.702 119.899 119.070 0.212 0.000 3.005 188 H HA 0.434 4.990 4.556 -0.000 0.000 0.311 188 H C -2.241 173.286 175.328 0.331 0.000 1.366 188 H CA -1.021 55.151 56.048 0.206 0.000 1.210 188 H CB 1.356 31.196 29.762 0.130 0.000 1.894 188 H HN 0.840 nan 8.280 nan 0.000 0.520 189 M N 2.377 122.139 119.600 0.270 0.000 2.535 189 M HA 0.461 4.941 4.480 -0.000 0.000 0.314 189 M C -1.139 175.435 176.300 0.456 0.000 1.153 189 M CA -0.451 55.055 55.300 0.344 0.000 0.924 189 M CB 2.245 35.131 32.600 0.478 0.000 1.710 189 M HN 0.857 nan 8.290 nan 0.000 0.451 190 T N -0.593 114.124 114.554 0.273 0.000 2.893 190 T HA 0.480 4.830 4.350 -0.000 0.000 0.291 190 T C -1.134 173.337 174.700 -0.381 0.000 1.028 190 T CA -0.720 61.401 62.100 0.035 0.000 0.995 190 T CB 1.511 70.366 68.868 -0.022 0.000 1.051 190 T HN 0.736 nan 8.240 nan 0.000 0.470 191 H N 1.624 120.194 119.070 -0.833 0.000 2.589 191 H HA 0.394 4.949 4.556 -0.001 0.000 0.335 191 H C -1.344 173.567 175.328 -0.694 0.000 1.019 191 H CA -0.443 55.043 56.048 -0.937 0.000 1.213 191 H CB 0.870 29.726 29.762 -1.509 0.000 1.472 191 H HN 0.837 nan 8.280 nan 0.000 0.508 192 H N 2.531 121.348 119.070 -0.422 0.000 2.589 192 H HA 0.451 5.007 4.556 -0.000 0.000 0.335 192 H C -0.246 174.904 175.328 -0.296 0.000 1.019 192 H CA -0.514 55.389 56.048 -0.241 0.000 1.213 192 H CB 1.552 31.192 29.762 -0.204 0.000 1.472 192 H HN 0.700 nan 8.280 nan 0.000 0.508 193 A N 2.672 125.457 122.820 -0.060 0.000 2.451 193 A HA 0.296 4.616 4.320 -0.000 0.000 0.266 193 A C 1.420 178.944 177.584 -0.100 0.000 1.119 193 A CA 0.068 52.049 52.037 -0.092 0.000 0.786 193 A CB -0.091 18.898 19.000 -0.018 0.000 1.061 193 A HN 0.787 nan 8.150 nan 0.000 0.503 194 V N 1.537 121.358 119.914 -0.155 0.000 2.492 194 V HA 0.200 4.319 4.120 -0.000 0.000 0.241 194 V C 0.892 176.904 176.094 -0.136 0.000 1.041 194 V CA 1.772 63.984 62.300 -0.146 0.000 1.057 194 V CB -0.811 30.905 31.823 -0.179 0.000 0.711 194 V HN 1.262 nan 8.190 nan 0.000 0.468 195 S N -0.867 114.721 115.700 -0.186 0.000 2.732 195 S HA 0.453 4.923 4.470 -0.000 0.000 0.293 195 S C 0.161 174.672 174.600 -0.148 0.000 1.159 195 S CA 0.054 58.150 58.200 -0.173 0.000 0.847 195 S CB 1.500 64.525 63.200 -0.291 0.000 1.169 195 S HN 0.256 nan 8.310 nan 0.000 0.501 196 D N 0.794 121.164 120.400 -0.049 0.000 2.218 196 D HA -0.047 4.593 4.640 -0.000 0.000 0.204 196 D C 1.293 177.614 176.300 0.035 0.000 0.976 196 D CA 1.592 55.603 54.000 0.017 0.000 0.853 196 D CB -0.356 40.492 40.800 0.080 0.000 0.939 196 D HN 0.812 nan 8.370 nan 0.000 0.481 197 H N -1.151 117.911 119.070 -0.014 0.000 2.592 197 H HA 0.477 5.033 4.556 -0.001 0.000 0.279 197 H C -0.156 175.156 175.328 -0.027 0.000 1.089 197 H CA -0.174 55.866 56.048 -0.012 0.000 1.150 197 H CB 0.476 30.233 29.762 -0.009 0.000 1.575 197 H HN 0.020 nan 8.280 nan 0.000 0.547 198 E N 0.376 120.361 120.200 -0.357 0.000 2.433 198 E HA 0.753 5.103 4.350 -0.000 0.000 0.278 198 E C -1.508 174.937 176.600 -0.259 0.000 0.976 198 E CA -1.127 55.099 56.400 -0.289 0.000 0.793 198 E CB 2.767 32.246 29.700 -0.367 0.000 1.311 198 E HN 0.350 nan 8.360 nan 0.000 0.460 199 A N 0.773 123.418 122.820 -0.291 0.000 2.577 199 A HA 0.530 4.850 4.320 -0.000 0.000 0.297 199 A C -1.047 176.259 177.584 -0.463 0.000 1.060 199 A CA -0.707 51.096 52.037 -0.390 0.000 0.697 199 A CB 1.640 20.341 19.000 -0.499 0.000 1.281 199 A HN 0.357 nan 8.150 nan 0.000 0.402 200 T N 1.883 116.190 114.554 -0.411 0.000 2.856 200 T HA 0.532 4.882 4.350 -0.000 0.000 0.292 200 T C -0.640 173.817 174.700 -0.405 0.000 0.980 200 T CA 0.060 61.949 62.100 -0.351 0.000 1.091 200 T CB 0.637 69.368 68.868 -0.228 0.000 0.936 200 T HN 0.469 nan 8.240 nan 0.000 0.503 201 L N 3.374 124.342 121.223 -0.425 0.000 2.343 201 L HA 0.527 4.866 4.340 -0.000 0.000 0.278 201 L C -0.123 176.693 176.870 -0.090 0.000 0.996 201 L CA -0.390 54.231 54.840 -0.364 0.000 0.831 201 L CB 1.365 43.065 42.059 -0.599 0.000 1.232 201 L HN 0.520 nan 8.230 nan 0.000 0.413 202 R N 3.368 123.920 120.500 0.087 0.000 2.393 202 R HA 0.497 4.837 4.340 -0.000 0.000 0.315 202 R C -1.294 175.116 176.300 0.183 0.000 0.952 202 R CA -0.415 55.752 56.100 0.112 0.000 0.842 202 R CB 1.294 31.515 30.300 -0.132 0.000 1.163 202 R HN 0.700 nan 8.270 nan 0.000 0.450 203 c N 6.109 124.828 118.600 0.199 0.000 2.325 203 c HA 0.482 5.052 4.570 -0.000 0.000 0.347 203 c C -0.844 173.167 174.090 -0.133 0.000 1.263 203 c CA -0.553 55.766 56.329 -0.017 0.000 1.806 203 c CB -0.508 41.804 42.510 -0.329 0.000 2.405 203 c HN 0.860 nan 8.230 nan 0.000 0.537 204 W N 3.870 125.122 121.300 -0.079 0.000 2.551 204 W HA 0.599 5.258 4.660 -0.001 0.000 0.330 204 W C -0.083 176.492 176.519 0.093 0.000 1.063 204 W CA -0.510 56.834 57.345 -0.002 0.000 1.222 204 W CB 1.458 30.747 29.460 -0.284 0.000 1.349 204 W HN 0.819 nan 8.180 nan 0.000 0.536 205 A N 4.863 127.982 122.820 0.498 0.000 2.545 205 A HA 0.710 5.030 4.320 -0.000 0.000 0.300 205 A C -1.283 176.705 177.584 0.673 0.000 1.252 205 A CA -0.467 51.830 52.037 0.433 0.000 0.753 205 A CB 0.045 19.161 19.000 0.194 0.000 1.144 205 A HN 0.652 nan 8.150 nan 0.000 0.457 206 L N 1.277 122.825 121.223 0.541 0.000 2.313 206 L HA 0.573 4.913 4.340 -0.000 0.000 0.268 206 L C 0.956 177.997 176.870 0.284 0.000 1.010 206 L CA -0.387 54.692 54.840 0.399 0.000 0.814 206 L CB 1.753 43.976 42.059 0.273 0.000 1.304 206 L HN 1.064 nan 8.230 nan 0.000 0.441 207 S N 0.648 116.404 115.700 0.094 0.000 3.292 207 S HA -0.237 4.233 4.470 -0.000 0.000 0.360 207 S C -0.519 174.147 174.600 0.110 0.000 0.930 207 S CA 0.679 58.893 58.200 0.024 0.000 1.317 207 S CB -2.405 60.817 63.200 0.037 0.000 0.920 207 S HN 0.541 nan 8.310 nan 0.000 0.540 208 F N -1.132 118.909 119.950 0.150 0.000 2.556 208 F HA 0.908 5.435 4.527 -0.000 0.000 0.327 208 F C -0.515 175.512 175.800 0.377 0.000 1.059 208 F CA -2.042 56.023 58.000 0.109 0.000 0.953 208 F CB 0.890 39.795 39.000 -0.159 0.000 1.227 208 F HN 0.259 nan 8.300 nan 0.000 0.478 209 Y N 2.784 123.375 120.300 0.485 0.000 2.436 209 Y HA 0.509 5.059 4.550 -0.000 0.000 0.327 209 Y C -2.957 173.261 175.900 0.529 0.000 1.138 209 Y CA -2.263 56.141 58.100 0.507 0.000 1.042 209 Y CB 2.408 41.067 38.460 0.331 0.000 1.302 209 Y HN 0.518 nan 8.280 nan 0.000 0.439 210 P HA 0.197 nan 4.420 nan 0.000 0.286 210 P C -0.033 177.319 177.300 0.087 0.000 1.293 210 P CA 0.513 63.325 63.100 -0.480 0.000 0.770 210 P CB 0.835 32.241 31.700 -0.490 0.000 1.206 211 A N -1.286 121.364 122.820 -0.283 0.000 1.930 211 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 211 A C 1.123 178.712 177.584 0.008 0.000 1.175 211 A CA 1.087 52.893 52.037 -0.385 0.000 0.627 211 A CB -1.118 17.212 19.000 -1.115 0.000 0.815 211 A HN 0.466 nan 8.150 nan 0.000 0.443 212 E N -0.169 119.953 120.200 -0.130 0.000 2.608 212 E HA 0.242 4.592 4.350 -0.000 0.000 0.259 212 E C -0.664 175.846 176.600 -0.151 0.000 0.951 212 E CA 0.630 56.939 56.400 -0.152 0.000 0.945 212 E CB 0.118 29.691 29.700 -0.211 0.000 0.916 212 E HN 0.457 nan 8.360 nan 0.000 0.477 213 I N 1.895 122.380 120.570 -0.142 0.000 2.842 213 I HA 0.132 4.302 4.170 -0.000 0.000 0.296 213 I C -1.295 174.744 176.117 -0.130 0.000 1.538 213 I CA -0.240 60.957 61.300 -0.172 0.000 0.994 213 I CB 2.040 39.828 38.000 -0.354 0.000 1.372 213 I HN 0.283 nan 8.210 nan 0.000 0.478 214 T N 6.768 121.251 114.554 -0.117 0.000 2.833 214 T HA 0.488 4.838 4.350 -0.000 0.000 0.297 214 T C -0.936 173.715 174.700 -0.082 0.000 1.015 214 T CA -0.251 61.798 62.100 -0.084 0.000 0.963 214 T CB 1.091 69.920 68.868 -0.064 0.000 0.955 214 T HN 0.270 nan 8.240 nan 0.000 0.449 215 L N 3.834 125.009 121.223 -0.081 0.000 2.301 215 L HA 0.576 4.916 4.340 -0.000 0.000 0.278 215 L C -0.143 176.681 176.870 -0.077 0.000 1.022 215 L CA 0.185 54.966 54.840 -0.098 0.000 0.854 215 L CB 1.016 43.019 42.059 -0.094 0.000 1.226 215 L HN 0.579 nan 8.230 nan 0.000 0.429 216 T N 3.108 117.617 114.554 -0.074 0.000 2.887 216 T HA 0.495 4.845 4.350 -0.000 0.000 0.288 216 T C -1.353 173.347 174.700 -0.000 0.000 1.021 216 T CA -0.174 61.931 62.100 0.008 0.000 1.000 216 T CB 0.918 69.812 68.868 0.042 0.000 1.034 216 T HN 0.433 nan 8.240 nan 0.000 0.467 217 W N 2.715 124.096 121.300 0.135 0.000 2.573 217 W HA 0.563 5.223 4.660 -0.000 0.000 0.326 217 W C -0.107 176.530 176.519 0.198 0.000 1.049 217 W CA -0.633 56.819 57.345 0.179 0.000 1.220 217 W CB 1.303 30.852 29.460 0.149 0.000 1.373 217 W HN 0.560 nan 8.180 nan 0.000 0.507 218 Q N 2.698 122.863 119.800 0.607 0.000 2.379 218 Q HA 0.622 4.962 4.340 -0.000 0.000 0.278 218 Q C -1.411 174.754 176.000 0.275 0.000 1.068 218 Q CA -1.325 54.692 55.803 0.356 0.000 0.816 218 Q CB 2.726 31.598 28.738 0.222 0.000 1.387 218 Q HN 0.584 nan 8.270 nan 0.000 0.413 219 R N 1.517 122.050 120.500 0.055 0.000 2.439 219 R HA 0.231 4.571 4.340 -0.000 0.000 0.310 219 R C -0.996 175.226 176.300 -0.130 0.000 0.955 219 R CA -0.099 55.855 56.100 -0.243 0.000 0.853 219 R CB 0.691 30.681 30.300 -0.518 0.000 1.171 219 R HN 0.844 nan 8.270 nan 0.000 0.449 220 D N 3.389 123.722 120.400 -0.113 0.000 2.911 220 D HA -0.189 4.451 4.640 -0.000 0.000 0.227 220 D C 0.799 177.096 176.300 -0.005 0.000 1.164 220 D CA 2.008 55.979 54.000 -0.048 0.000 0.782 220 D CB -1.012 39.753 40.800 -0.059 0.000 1.094 220 D HN 1.051 nan 8.370 nan 0.000 0.425 221 G N -0.776 108.042 108.800 0.030 0.000 2.284 221 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.247 221 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.247 221 G C 0.106 175.013 174.900 0.011 0.000 1.012 221 G CA 0.440 45.559 45.100 0.032 0.000 0.618 221 G HN 0.473 nan 8.290 nan 0.000 0.521 222 E N 1.518 121.723 120.200 0.009 0.000 2.227 222 E HA 0.461 4.811 4.350 -0.000 0.000 0.282 222 E C -0.297 176.329 176.600 0.043 0.000 1.015 222 E CA -0.705 55.702 56.400 0.011 0.000 0.823 222 E CB 1.052 30.754 29.700 0.003 0.000 1.081 222 E HN 0.209 nan 8.360 nan 0.000 0.396 223 D N 2.241 122.666 120.400 0.043 0.000 2.472 223 D HA -0.064 4.576 4.640 -0.000 0.000 0.237 223 D C -0.112 176.247 176.300 0.099 0.000 1.141 223 D CA 0.499 54.546 54.000 0.079 0.000 0.875 223 D CB 0.726 41.550 40.800 0.040 0.000 1.192 223 D HN 0.278 nan 8.370 nan 0.000 0.450 224 Q N 1.614 121.507 119.800 0.155 0.000 2.263 224 Q HA 0.064 4.404 4.340 -0.000 0.000 0.337 224 Q C 1.272 177.346 176.000 0.123 0.000 0.906 224 Q CA -0.088 55.803 55.803 0.146 0.000 1.124 224 Q CB 0.302 29.166 28.738 0.209 0.000 1.255 224 Q HN 0.599 nan 8.270 nan 0.000 0.435 225 T N -2.153 112.456 114.554 0.091 0.000 2.759 225 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 225 T C 1.508 176.237 174.700 0.050 0.000 1.042 225 T CA 1.080 63.221 62.100 0.068 0.000 1.140 225 T CB 0.186 69.079 68.868 0.042 0.000 0.864 225 T HN 0.137 nan 8.240 nan 0.000 0.455 226 Q N 1.060 120.884 119.800 0.041 0.000 2.297 226 Q HA 0.007 4.346 4.340 -0.000 0.000 0.204 226 Q C 0.787 176.801 176.000 0.023 0.000 0.962 226 Q CA 0.993 56.811 55.803 0.026 0.000 0.879 226 Q CB 0.040 28.791 28.738 0.021 0.000 0.947 226 Q HN 0.715 nan 8.270 nan 0.000 0.462 227 D N 0.503 120.922 120.400 0.032 0.000 2.623 227 D HA 0.121 4.760 4.640 -0.000 0.000 0.252 227 D C -0.481 175.814 176.300 -0.008 0.000 1.294 227 D CA 0.096 54.101 54.000 0.009 0.000 0.824 227 D CB 1.005 41.811 40.800 0.010 0.000 1.070 227 D HN -0.042 nan 8.370 nan 0.000 0.487 228 T N 0.651 115.221 114.554 0.027 0.000 2.807 228 T HA 0.241 4.590 4.350 -0.000 0.000 0.279 228 T C -0.054 174.678 174.700 0.053 0.000 0.993 228 T CA -0.623 61.506 62.100 0.047 0.000 0.970 228 T CB 2.766 71.730 68.868 0.161 0.000 0.950 228 T HN -0.028 nan 8.240 nan 0.000 0.441 229 E N 2.338 122.577 120.200 0.065 0.000 2.289 229 E HA 0.455 4.805 4.350 -0.000 0.000 0.278 229 E C -1.265 175.358 176.600 0.040 0.000 1.032 229 E CA -0.684 55.748 56.400 0.053 0.000 0.854 229 E CB 0.565 30.327 29.700 0.104 0.000 1.046 229 E HN 0.378 nan 8.360 nan 0.000 0.409 230 L N 6.337 127.504 121.223 -0.094 0.000 2.406 230 L HA 0.331 4.670 4.340 -0.000 0.000 0.272 230 L C -0.978 175.679 176.870 -0.355 0.000 0.980 230 L CA -0.854 53.875 54.840 -0.184 0.000 0.831 230 L CB 1.644 43.656 42.059 -0.079 0.000 1.253 230 L HN 0.470 nan 8.230 nan 0.000 0.406 231 V N 1.723 121.258 119.914 -0.633 0.000 2.953 231 V HA 0.573 4.693 4.120 -0.000 0.000 0.304 231 V C 0.110 176.003 176.094 -0.336 0.000 1.073 231 V CA -0.580 61.352 62.300 -0.614 0.000 1.064 231 V CB 1.203 32.430 31.823 -0.993 0.000 1.047 231 V HN 0.924 nan 8.190 nan 0.000 0.478 232 E N 1.257 121.321 120.200 -0.228 0.000 2.366 232 E HA 0.254 4.604 4.350 -0.000 0.000 0.266 232 E C -0.310 176.241 176.600 -0.082 0.000 1.051 232 E CA -0.528 55.795 56.400 -0.129 0.000 0.884 232 E CB 0.755 30.398 29.700 -0.095 0.000 1.006 232 E HN 0.699 nan 8.360 nan 0.000 0.417 233 T N 3.914 118.454 114.554 -0.023 0.000 2.792 233 T HA 0.032 4.382 4.350 -0.000 0.000 0.286 233 T C -0.008 174.751 174.700 0.098 0.000 0.970 233 T CA 0.071 62.217 62.100 0.076 0.000 1.187 233 T CB -0.241 68.679 68.868 0.087 0.000 0.915 233 T HN 0.463 nan 8.240 nan 0.000 0.529 234 R N 3.712 124.302 120.500 0.149 0.000 2.637 234 R HA 0.584 4.924 4.340 -0.000 0.000 0.291 234 R C -3.104 173.325 176.300 0.214 0.000 0.963 234 R CA -2.553 53.639 56.100 0.153 0.000 0.901 234 R CB 1.010 31.361 30.300 0.086 0.000 1.160 234 R HN 0.236 nan 8.270 nan 0.000 0.457 235 P HA 0.038 nan 4.420 nan 0.000 0.271 235 P C -0.192 177.051 177.300 -0.095 0.000 1.216 235 P CA -0.106 62.960 63.100 -0.056 0.000 0.771 235 P CB 1.424 33.095 31.700 -0.048 0.000 0.864 236 A N 2.791 125.491 122.820 -0.201 0.000 2.238 236 A HA 0.377 4.697 4.320 -0.000 0.000 0.210 236 A C 1.572 179.089 177.584 -0.112 0.000 1.179 236 A CA 0.746 52.712 52.037 -0.117 0.000 0.827 236 A CB -1.119 17.808 19.000 -0.123 0.000 0.856 236 A HN 0.698 nan 8.150 nan 0.000 0.488 237 G N 0.503 109.214 108.800 -0.148 0.000 2.147 237 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 237 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 237 G C 0.076 174.911 174.900 -0.108 0.000 1.005 237 G CA 0.838 45.871 45.100 -0.111 0.000 0.713 237 G HN 0.951 nan 8.290 nan 0.000 0.515 238 D N -1.867 118.452 120.400 -0.135 0.000 2.594 238 D HA 0.414 5.054 4.640 -0.000 0.000 0.256 238 D C 1.482 177.709 176.300 -0.122 0.000 1.393 238 D CA 0.612 54.549 54.000 -0.105 0.000 0.797 238 D CB -0.369 40.381 40.800 -0.083 0.000 1.110 238 D HN 1.468 nan 8.370 nan 0.000 0.495 239 G N 0.316 109.014 108.800 -0.170 0.000 2.176 239 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 239 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 239 G C 0.441 175.214 174.900 -0.211 0.000 0.979 239 G CA 0.598 45.596 45.100 -0.169 0.000 0.641 239 G HN 0.924 nan 8.290 nan 0.000 0.530 240 T N -1.685 112.691 114.554 -0.296 0.000 2.940 240 T HA 0.815 5.165 4.350 -0.000 0.000 0.288 240 T C -0.361 173.952 174.700 -0.645 0.000 1.045 240 T CA -0.948 60.980 62.100 -0.287 0.000 1.018 240 T CB 2.332 71.133 68.868 -0.110 0.000 1.151 240 T HN 0.422 nan 8.240 nan 0.000 0.529 241 F N 0.052 119.765 119.950 -0.395 0.000 2.556 241 F HA 0.635 5.162 4.527 -0.000 0.000 0.327 241 F C 0.552 175.769 175.800 -0.972 0.000 1.059 241 F CA -0.943 56.690 58.000 -0.612 0.000 0.953 241 F CB 2.221 40.876 39.000 -0.575 0.000 1.227 241 F HN 0.576 nan 8.300 nan 0.000 0.478 242 Q N 0.998 120.670 119.800 -0.212 0.000 2.458 242 Q HA 0.713 5.052 4.340 -0.000 0.000 0.282 242 Q C -1.344 174.875 176.000 0.365 0.000 1.106 242 Q CA -1.374 54.506 55.803 0.128 0.000 0.814 242 Q CB 3.609 32.508 28.738 0.268 0.000 1.425 242 Q HN 0.545 nan 8.270 nan 0.000 0.437 243 K N 0.939 121.633 120.400 0.490 0.000 2.622 243 K HA 0.342 4.662 4.320 -0.000 0.000 0.273 243 K C -2.102 174.593 176.600 0.158 0.000 0.957 243 K CA -0.561 55.880 56.287 0.256 0.000 0.861 243 K CB 1.615 34.290 32.500 0.293 0.000 1.405 243 K HN 0.781 nan 8.250 nan 0.000 0.406 244 W N 1.027 122.209 121.300 -0.197 0.000 3.083 244 W HA 0.822 5.482 4.660 -0.000 0.000 0.333 244 W C -1.867 174.520 176.519 -0.219 0.000 1.217 244 W CA -1.069 56.032 57.345 -0.408 0.000 1.170 244 W CB 1.373 30.222 29.460 -1.018 0.000 1.437 244 W HN 0.668 nan 8.180 nan 0.000 0.557 245 A N 1.445 124.427 122.820 0.270 0.000 2.356 245 A HA 0.858 5.178 4.320 -0.000 0.000 0.310 245 A C -1.197 176.771 177.584 0.641 0.000 1.075 245 A CA -0.551 51.697 52.037 0.353 0.000 0.746 245 A CB 1.174 20.275 19.000 0.168 0.000 1.221 245 A HN 1.220 nan 8.150 nan 0.000 0.443 246 A N 1.243 124.382 122.820 0.532 0.000 2.401 246 A HA 0.827 5.147 4.320 -0.000 0.000 0.310 246 A C -1.105 176.429 177.584 -0.084 0.000 1.075 246 A CA -0.646 51.541 52.037 0.250 0.000 0.746 246 A CB 1.711 20.811 19.000 0.166 0.000 1.277 246 A HN 2.036 nan 8.150 nan 0.000 0.425 247 V N 2.789 122.413 119.914 -0.483 0.000 2.686 247 V HA 0.557 4.677 4.120 -0.000 0.000 0.306 247 V C -1.086 174.650 176.094 -0.596 0.000 1.065 247 V CA -0.462 61.457 62.300 -0.635 0.000 0.894 247 V CB 1.991 33.158 31.823 -1.094 0.000 1.004 247 V HN 0.806 nan 8.190 nan 0.000 0.424 248 V N 7.309 126.975 119.914 -0.413 0.000 2.432 248 V HA 0.468 4.588 4.120 -0.000 0.000 0.271 248 V C -0.024 175.830 176.094 -0.401 0.000 1.046 248 V CA -0.162 61.922 62.300 -0.360 0.000 0.945 248 V CB 1.426 33.110 31.823 -0.231 0.000 0.992 248 V HN 0.649 nan 8.190 nan 0.000 0.471 249 V N 7.909 127.556 119.914 -0.444 0.000 2.540 249 V HA 0.422 4.542 4.120 -0.000 0.000 0.302 249 V C -2.332 173.652 176.094 -0.184 0.000 1.035 249 V CA -2.123 59.932 62.300 -0.409 0.000 0.873 249 V CB 2.564 34.007 31.823 -0.633 0.000 0.992 249 V HN 0.726 nan 8.190 nan 0.000 0.428 250 P HA 0.116 nan 4.420 nan 0.000 0.264 250 P C -0.079 177.240 177.300 0.031 0.000 1.229 250 P CA 0.032 63.141 63.100 0.016 0.000 0.780 250 P CB 0.140 31.883 31.700 0.072 0.000 0.808 251 S N 2.901 118.607 115.700 0.009 0.000 2.642 251 S HA 0.233 4.703 4.470 -0.000 0.000 0.308 251 S C 1.674 176.322 174.600 0.079 0.000 1.255 251 S CA 0.981 59.209 58.200 0.046 0.000 1.057 251 S CB -0.558 62.668 63.200 0.043 0.000 0.785 251 S HN 0.898 nan 8.310 nan 0.000 0.500 252 G N 2.616 111.477 108.800 0.103 0.000 2.179 252 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.220 252 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.220 252 G C 0.205 175.174 174.900 0.116 0.000 0.990 252 G CA 0.116 45.276 45.100 0.100 0.000 0.646 252 G HN 0.651 nan 8.290 nan 0.000 0.517 253 Q N -0.584 119.300 119.800 0.140 0.000 2.135 253 Q HA 0.301 4.641 4.340 -0.000 0.000 0.231 253 Q C 1.434 177.599 176.000 0.275 0.000 0.817 253 Q CA -0.043 55.865 55.803 0.175 0.000 1.073 253 Q CB 0.546 29.390 28.738 0.177 0.000 1.176 253 Q HN 0.471 nan 8.270 nan 0.000 0.478 254 E N 1.262 121.618 120.200 0.260 0.000 2.118 254 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 254 E C 1.652 178.484 176.600 0.387 0.000 0.992 254 E CA 1.628 58.218 56.400 0.316 0.000 0.804 254 E CB 0.022 29.930 29.700 0.348 0.000 0.741 254 E HN 0.444 nan 8.360 nan 0.000 0.458 255 Q N 0.512 120.488 119.800 0.294 0.000 2.443 255 Q HA -0.156 4.184 4.340 -0.000 0.000 0.213 255 Q C 1.490 177.596 176.000 0.176 0.000 0.982 255 Q CA 1.430 57.367 55.803 0.224 0.000 0.894 255 Q CB -0.336 28.491 28.738 0.150 0.000 0.947 255 Q HN 0.301 nan 8.270 nan 0.000 0.480 256 R N -1.303 119.282 120.500 0.141 0.000 2.312 256 R HA 0.175 4.514 4.340 -0.000 0.000 0.205 256 R C -0.445 175.815 176.300 -0.067 0.000 0.904 256 R CA -0.232 55.864 56.100 -0.007 0.000 1.052 256 R CB 0.095 30.328 30.300 -0.113 0.000 1.014 256 R HN 0.130 nan 8.270 nan 0.000 0.503 257 Y N 1.964 122.367 120.300 0.172 0.000 2.310 257 Y HA 0.314 4.864 4.550 -0.000 0.000 0.326 257 Y C 0.446 176.589 175.900 0.406 0.000 1.151 257 Y CA -0.175 58.083 58.100 0.263 0.000 1.195 257 Y CB 1.926 40.455 38.460 0.116 0.000 1.210 257 Y HN 0.013 nan 8.280 nan 0.000 0.483 258 T N -0.551 114.374 114.554 0.619 0.000 2.991 258 T HA 0.342 4.692 4.350 -0.000 0.000 0.303 258 T C -0.972 173.757 174.700 0.048 0.000 1.015 258 T CA -0.865 61.416 62.100 0.302 0.000 1.007 258 T CB 0.411 69.351 68.868 0.120 0.000 1.034 258 T HN 0.814 nan 8.240 nan 0.000 0.446 259 c N 4.851 123.164 118.600 -0.479 0.000 2.536 259 c HA 0.553 5.123 4.570 -0.000 0.000 0.396 259 c C -0.110 173.576 174.090 -0.674 0.000 1.279 259 c CA -0.161 55.633 56.329 -0.892 0.000 2.148 259 c CB -0.805 40.971 42.510 -1.224 0.000 2.584 259 c HN 0.977 nan 8.230 nan 0.000 0.579 260 H N 3.878 122.784 119.070 -0.272 0.000 2.529 260 H HA 0.532 5.088 4.556 -0.000 0.000 0.348 260 H C -0.875 174.364 175.328 -0.147 0.000 1.079 260 H CA -0.351 55.611 56.048 -0.144 0.000 1.198 260 H CB 1.822 31.538 29.762 -0.077 0.000 1.521 260 H HN 0.513 nan 8.280 nan 0.000 0.514 261 V N 3.932 123.828 119.914 -0.030 0.000 2.444 261 V HA 0.231 4.351 4.120 -0.000 0.000 0.294 261 V C -0.325 175.760 176.094 -0.015 0.000 1.022 261 V CA -0.757 61.511 62.300 -0.053 0.000 0.850 261 V CB 1.894 33.673 31.823 -0.072 0.000 0.992 261 V HN 0.718 nan 8.190 nan 0.000 0.426 262 Q N 3.296 123.079 119.800 -0.027 0.000 2.325 262 Q HA 0.683 5.023 4.340 -0.000 0.000 0.270 262 Q C -1.204 174.789 176.000 -0.012 0.000 1.020 262 Q CA -0.585 55.208 55.803 -0.017 0.000 0.785 262 Q CB 2.580 31.298 28.738 -0.033 0.000 1.259 262 Q HN 0.889 nan 8.270 nan 0.000 0.452 263 H N 0.118 119.130 119.070 -0.096 0.000 3.079 263 H HA 0.097 4.652 4.556 -0.000 0.000 0.356 263 H C 0.015 175.316 175.328 -0.045 0.000 1.221 263 H CA -0.351 55.635 56.048 -0.105 0.000 1.185 263 H CB 1.648 31.318 29.762 -0.153 0.000 1.882 263 H HN 0.681 nan 8.280 nan 0.000 0.543 264 E N 2.339 122.311 120.200 -0.380 0.000 2.171 264 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 264 E C 1.657 178.332 176.600 0.125 0.000 0.997 264 E CA 1.334 57.662 56.400 -0.119 0.000 0.810 264 E CB -0.134 29.449 29.700 -0.196 0.000 0.738 264 E HN 0.842 nan 8.360 nan 0.000 0.467 265 G N 0.422 109.486 108.800 0.441 0.000 2.471 265 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.219 265 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.219 265 G C 0.706 175.717 174.900 0.185 0.000 1.125 265 G CA 0.198 45.504 45.100 0.344 0.000 0.775 265 G HN 0.039 nan 8.290 nan 0.000 0.548 266 L N 0.598 121.919 121.223 0.164 0.000 2.309 266 L HA 0.342 4.682 4.340 -0.000 0.000 0.282 266 L C -1.149 175.760 176.870 0.066 0.000 1.036 266 L CA -1.975 52.919 54.840 0.091 0.000 0.806 266 L CB 2.187 44.290 42.059 0.074 0.000 1.220 266 L HN -0.133 nan 8.230 nan 0.000 0.429 267 P HA -0.017 nan 4.420 nan 0.000 0.221 267 P C -0.023 177.294 177.300 0.029 0.000 1.155 267 P CA 0.911 64.033 63.100 0.037 0.000 0.812 267 P CB 0.500 32.221 31.700 0.034 0.000 0.801 268 K N 0.390 120.808 120.400 0.031 0.000 2.345 268 K HA 0.428 4.748 4.320 -0.000 0.000 0.255 268 K C -2.695 173.923 176.600 0.030 0.000 0.934 268 K CA -2.600 53.704 56.287 0.027 0.000 0.801 268 K CB 1.918 34.433 32.500 0.025 0.000 1.137 268 K HN -0.175 nan 8.250 nan 0.000 0.424 269 P HA 0.068 nan 4.420 nan 0.000 0.271 269 P C -0.722 176.600 177.300 0.037 0.000 1.220 269 P CA -0.039 63.083 63.100 0.036 0.000 0.768 269 P CB 0.468 32.194 31.700 0.044 0.000 0.848 270 L N 2.778 124.010 121.223 0.016 0.000 2.371 270 L HA 0.321 4.661 4.340 -0.000 0.000 0.272 270 L C 0.676 177.507 176.870 -0.065 0.000 1.124 270 L CA 0.180 55.011 54.840 -0.014 0.000 0.816 270 L CB 0.469 42.511 42.059 -0.029 0.000 1.129 270 L HN 0.309 nan 8.230 nan 0.000 0.448 271 T N 4.159 118.653 114.554 -0.101 0.000 2.977 271 T HA 0.552 4.902 4.350 -0.000 0.000 0.346 271 T C -0.356 174.234 174.700 -0.183 0.000 1.140 271 T CA -0.545 61.401 62.100 -0.255 0.000 1.040 271 T CB 0.466 69.264 68.868 -0.117 0.000 1.046 271 T HN 0.190 nan 8.240 nan 0.000 0.494 272 L N 1.275 122.372 121.223 -0.209 0.000 2.365 272 L HA 0.817 5.157 4.340 -0.000 0.000 0.267 272 L C 0.288 177.143 176.870 -0.025 0.000 1.033 272 L CA -1.072 53.717 54.840 -0.084 0.000 0.802 272 L CB 0.828 42.863 42.059 -0.040 0.000 1.267 272 L HN 0.334 nan 8.230 nan 0.000 0.457 273 R N -0.138 120.410 120.500 0.080 0.000 2.707 273 R HA 0.262 4.602 4.340 -0.000 0.000 0.272 273 R C -1.926 174.535 176.300 0.268 0.000 1.011 273 R CA -0.684 55.534 56.100 0.196 0.000 0.893 273 R CB 1.972 32.352 30.300 0.134 0.000 1.233 273 R HN 0.826 nan 8.270 nan 0.000 0.464 274 W N 4.312 125.729 121.300 0.194 0.000 2.311 274 W HA 0.325 4.985 4.660 -0.000 0.000 0.310 274 W C -0.724 175.852 176.519 0.095 0.000 1.274 274 W CA 0.584 58.022 57.345 0.155 0.000 1.215 274 W CB 0.899 30.478 29.460 0.199 0.000 1.227 274 W HN 0.774 nan 8.180 nan 0.000 0.523 275 E N 0.000 119.805 120.200 -0.658 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.153 56.400 -0.412 0.000 0.976 275 E CB 0.000 29.630 29.700 -0.117 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440