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 1zrn_1_A DATA FIRST_RESID 3 DATA SEQUENCE YIKGIAFDLY GTLFDVHSVV GRCDEAFPGR GREISALWRQ KQLEYTWLRS DATA SEQUENCE LMNRYVNFQQ ATEDALRFTC RHLGLDLDAR TRSTLCDAYL RLAPFSEVPD DATA SEQUENCE SLRELKRRGL KLAILSNGSP QSIDAVVSHA GLRDGFDHLL SVDPVQVYKP DATA SEQUENCE DNRVYELAEQ ALGLDRSAIL FVASNAWDAT GARYFGFPTC WINRTGNVFE DATA SEQUENCE EMGQTPDWEV TSLRAVVELF 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.974 175.900 0.123 0.000 1.272 3 Y CA 0.000 58.161 58.100 0.102 0.000 1.940 3 Y CB 0.000 38.525 38.460 0.108 0.000 1.050 4 I N 3.661 124.329 120.570 0.163 0.000 2.471 4 I HA 0.393 4.558 4.170 -0.010 0.000 0.286 4 I C 0.775 176.969 176.117 0.128 0.000 1.079 4 I CA 0.028 61.435 61.300 0.180 0.000 1.398 4 I CB 1.725 39.887 38.000 0.269 0.000 1.403 4 I HN 0.386 nan 8.210 nan 0.000 0.530 5 K N 4.123 124.572 120.400 0.082 0.000 2.412 5 K HA 0.417 4.731 4.320 -0.010 0.000 0.202 5 K C 0.478 177.079 176.600 0.002 0.000 1.102 5 K CA 0.021 56.327 56.287 0.033 0.000 1.027 5 K CB 1.276 33.803 32.500 0.046 0.000 0.931 5 K HN 0.756 nan 8.250 nan 0.000 0.557 6 G N 0.725 109.533 108.800 0.013 0.000 2.690 6 G HA2 0.694 4.648 3.960 -0.010 0.000 0.291 6 G HA3 0.694 4.648 3.960 -0.010 0.000 0.291 6 G C -1.351 173.508 174.900 -0.068 0.000 1.403 6 G CA -0.592 44.499 45.100 -0.016 0.000 0.864 6 G HN -0.024 nan 8.290 nan 0.000 0.480 7 I N 0.483 120.962 120.570 -0.152 0.000 2.569 7 I HA 0.569 4.733 4.170 -0.010 0.000 0.290 7 I C -0.029 175.818 176.117 -0.450 0.000 1.088 7 I CA -1.019 60.068 61.300 -0.355 0.000 1.047 7 I CB 2.350 40.019 38.000 -0.551 0.000 1.237 7 I HN 0.639 nan 8.210 nan 0.000 0.421 8 A N 6.383 128.886 122.820 -0.529 0.000 2.271 8 A HA 0.827 5.141 4.320 -0.010 0.000 0.317 8 A C -1.207 175.970 177.584 -0.678 0.000 1.245 8 A CA -0.211 51.549 52.037 -0.461 0.000 0.857 8 A CB 0.338 19.114 19.000 -0.373 0.000 1.175 8 A HN 0.493 nan 8.150 nan 0.000 0.512 9 F N 0.673 120.477 119.950 -0.243 0.000 2.492 9 F HA 0.417 4.935 4.527 -0.014 0.000 0.327 9 F C 0.458 176.097 175.800 -0.267 0.000 1.079 9 F CA -0.521 57.331 58.000 -0.246 0.000 0.967 9 F CB 1.849 40.802 39.000 -0.078 0.000 1.169 9 F HN 0.702 nan 8.300 nan 0.000 0.472 10 D N 1.089 121.469 120.400 -0.034 0.000 2.283 10 D HA 0.311 4.945 4.640 -0.010 0.000 0.248 10 D C 0.505 176.809 176.300 0.007 0.000 1.072 10 D CA -0.277 53.699 54.000 -0.041 0.000 0.929 10 D CB 1.253 42.043 40.800 -0.017 0.000 1.182 10 D HN 0.424 nan 8.370 nan 0.000 0.433 11 L N 2.750 123.927 121.223 -0.076 0.000 2.117 11 L HA 0.227 4.561 4.340 -0.010 0.000 0.200 11 L C -0.227 176.655 176.870 0.021 0.000 1.110 11 L CA 0.829 55.589 54.840 -0.133 0.000 0.774 11 L CB -0.451 41.307 42.059 -0.502 0.000 0.934 11 L HN 0.475 nan 8.230 nan 0.000 0.456 12 Y N 1.212 121.606 120.300 0.157 0.000 2.650 12 Y HA 0.416 4.961 4.550 -0.007 0.000 0.342 12 Y C 1.402 177.439 175.900 0.229 0.000 1.110 12 Y CA 0.120 58.343 58.100 0.205 0.000 1.438 12 Y CB -0.255 38.311 38.460 0.177 0.000 1.181 12 Y HN 0.453 nan 8.280 nan 0.000 0.526 13 G N 1.900 110.970 108.800 0.450 0.000 2.234 13 G HA2 -0.316 3.639 3.960 -0.010 0.000 0.235 13 G HA3 -0.316 3.639 3.960 -0.010 0.000 0.235 13 G C 0.978 176.120 174.900 0.404 0.000 0.997 13 G CA 0.559 45.918 45.100 0.432 0.000 0.623 13 G HN 0.586 nan 8.290 nan 0.000 0.514 14 T N 0.031 114.780 114.554 0.326 0.000 3.044 14 T HA 0.364 4.708 4.350 -0.010 0.000 0.237 14 T C 2.292 177.093 174.700 0.168 0.000 1.001 14 T CA 1.204 63.403 62.100 0.167 0.000 1.160 14 T CB 0.070 69.012 68.868 0.123 0.000 0.889 14 T HN 0.206 nan 8.240 nan 0.000 0.442 15 L N -1.158 120.197 121.223 0.220 0.000 2.467 15 L HA 0.427 4.761 4.340 -0.010 0.000 0.213 15 L C -0.317 176.541 176.870 -0.020 0.000 1.053 15 L CA 0.277 55.150 54.840 0.056 0.000 0.847 15 L CB 0.310 42.319 42.059 -0.083 0.000 1.075 15 L HN 0.135 nan 8.230 nan 0.000 0.479 16 F N 0.137 120.194 119.950 0.179 0.000 2.458 16 F HA 0.286 4.806 4.527 -0.013 0.000 0.336 16 F C 0.171 175.865 175.800 -0.177 0.000 1.114 16 F CA -1.116 56.873 58.000 -0.018 0.000 0.987 16 F CB 1.071 40.094 39.000 0.038 0.000 1.130 16 F HN -0.220 nan 8.300 nan 0.000 0.458 17 D N 2.255 122.348 120.400 -0.512 0.000 2.343 17 D HA 0.139 4.773 4.640 -0.010 0.000 0.255 17 D C 0.853 177.097 176.300 -0.092 0.000 1.187 17 D CA 0.070 53.725 54.000 -0.574 0.000 0.875 17 D CB 1.569 41.878 40.800 -0.817 0.000 1.136 17 D HN 0.390 nan 8.370 nan 0.000 0.469 18 V N 2.881 122.813 119.914 0.031 0.000 3.623 18 V HA -0.009 4.106 4.120 -0.010 0.000 0.271 18 V C 1.964 178.028 176.094 -0.051 0.000 1.248 18 V CA 0.558 62.852 62.300 -0.011 0.000 1.156 18 V CB -0.558 31.297 31.823 0.052 0.000 0.870 18 V HN 0.686 nan 8.190 nan 0.000 0.453 19 H N 2.713 121.747 119.070 -0.060 0.000 2.460 19 H HA -0.161 4.389 4.556 -0.010 0.000 0.297 19 H C 2.213 177.506 175.328 -0.060 0.000 1.103 19 H CA 1.977 58.002 56.048 -0.039 0.000 1.292 19 H CB 0.026 29.779 29.762 -0.015 0.000 1.376 19 H HN 0.719 nan 8.280 nan 0.000 0.531 20 S N -0.165 115.448 115.700 -0.145 0.000 2.442 20 S HA -0.082 4.382 4.470 -0.010 0.000 0.236 20 S C 2.265 176.732 174.600 -0.221 0.000 1.007 20 S CA 1.027 59.124 58.200 -0.171 0.000 0.965 20 S CB -0.700 62.446 63.200 -0.090 0.000 0.773 20 S HN 0.202 nan 8.310 nan 0.000 0.504 21 V N 1.731 121.484 119.914 -0.269 0.000 2.515 21 V HA -0.116 3.998 4.120 -0.010 0.000 0.250 21 V C 2.566 178.578 176.094 -0.136 0.000 1.058 21 V CA 1.289 63.437 62.300 -0.253 0.000 1.064 21 V CB -0.880 30.674 31.823 -0.448 0.000 0.675 21 V HN 0.439 nan 8.190 nan 0.000 0.461 22 V N 1.295 121.091 119.914 -0.197 0.000 2.282 22 V HA -0.256 3.858 4.120 -0.010 0.000 0.249 22 V C 2.666 178.694 176.094 -0.110 0.000 1.057 22 V CA 2.428 64.641 62.300 -0.146 0.000 1.032 22 V CB -1.525 30.133 31.823 -0.275 0.000 0.645 22 V HN 0.602 nan 8.190 nan 0.000 0.447 23 G N -0.750 107.946 108.800 -0.173 0.000 2.421 23 G HA2 -0.304 3.650 3.960 -0.010 0.000 0.216 23 G HA3 -0.304 3.650 3.960 -0.010 0.000 0.216 23 G C 1.730 176.600 174.900 -0.051 0.000 1.171 23 G CA 0.915 45.957 45.100 -0.096 0.000 0.775 23 G HN 0.432 nan 8.290 nan 0.000 0.543 24 R N -0.768 119.700 120.500 -0.053 0.000 2.148 24 R HA -0.020 4.314 4.340 -0.010 0.000 0.227 24 R C 2.444 178.747 176.300 0.005 0.000 1.103 24 R CA 1.147 57.230 56.100 -0.028 0.000 0.983 24 R CB -0.406 29.875 30.300 -0.031 0.000 0.874 24 R HN 0.403 nan 8.270 nan 0.000 0.451 25 C N -0.212 119.115 119.300 0.044 0.000 2.457 25 C HA -0.031 4.424 4.460 -0.010 0.000 0.278 25 C C 2.226 177.280 174.990 0.108 0.000 1.309 25 C CA 0.444 59.531 59.018 0.115 0.000 1.735 25 C CB -0.542 27.293 27.740 0.157 0.000 1.992 25 C HN 0.562 nan 8.230 nan 0.000 0.493 26 D N 0.373 120.807 120.400 0.056 0.000 2.224 26 D HA -0.106 4.528 4.640 -0.010 0.000 0.205 26 D C 1.911 178.219 176.300 0.013 0.000 0.965 26 D CA 0.938 54.968 54.000 0.050 0.000 0.852 26 D CB -0.054 40.762 40.800 0.027 0.000 0.947 26 D HN 0.611 nan 8.370 nan 0.000 0.494 27 E N 0.142 120.330 120.200 -0.021 0.000 2.152 27 E HA -0.074 4.271 4.350 -0.010 0.000 0.192 27 E C 2.044 178.570 176.600 -0.123 0.000 0.983 27 E CA 0.643 57.009 56.400 -0.056 0.000 0.818 27 E CB 0.090 29.757 29.700 -0.054 0.000 0.758 27 E HN 0.188 nan 8.360 nan 0.000 0.467 28 A N 0.694 123.406 122.820 -0.179 0.000 1.898 28 A HA -0.017 4.298 4.320 -0.010 0.000 0.214 28 A C 0.593 177.738 177.584 -0.732 0.000 1.183 28 A CA 0.803 52.564 52.037 -0.460 0.000 0.622 28 A CB 0.069 18.778 19.000 -0.484 0.000 0.824 28 A HN 0.151 nan 8.150 nan 0.000 0.444 29 F N -0.390 119.541 119.950 -0.032 0.000 2.686 29 F HA 0.371 4.892 4.527 -0.010 0.000 0.365 29 F C -2.811 172.977 175.800 -0.021 0.000 1.196 29 F CA -2.935 55.046 58.000 -0.031 0.000 1.198 29 F CB 1.076 40.053 39.000 -0.038 0.000 1.454 29 F HN -0.095 nan 8.300 nan 0.000 0.539 30 P HA 0.113 nan 4.420 nan 0.000 0.258 30 P C 0.983 178.323 177.300 0.066 0.000 1.172 30 P CA 1.450 64.581 63.100 0.052 0.000 0.762 30 P CB 0.606 32.319 31.700 0.022 0.000 0.764 31 G N 3.743 112.576 108.800 0.056 0.000 2.253 31 G HA2 -0.288 3.666 3.960 -0.010 0.000 0.251 31 G HA3 -0.288 3.666 3.960 -0.010 0.000 0.251 31 G C 1.288 176.220 174.900 0.054 0.000 0.998 31 G CA -0.242 44.887 45.100 0.048 0.000 0.621 31 G HN 0.479 nan 8.290 nan 0.000 0.524 32 R N 1.029 121.576 120.500 0.078 0.000 2.254 32 R HA 0.195 4.529 4.340 -0.010 0.000 0.195 32 R C 2.672 179.015 176.300 0.071 0.000 0.957 32 R CA 1.216 57.354 56.100 0.063 0.000 1.024 32 R CB -0.868 29.465 30.300 0.054 0.000 0.952 32 R HN 0.497 nan 8.270 nan 0.000 0.484 33 G N 2.527 111.381 108.800 0.090 0.000 2.808 33 G HA2 -0.367 3.588 3.960 -0.010 0.000 0.225 33 G HA3 -0.367 3.588 3.960 -0.010 0.000 0.225 33 G C 1.469 176.411 174.900 0.071 0.000 1.210 33 G CA 1.137 46.286 45.100 0.082 0.000 0.777 33 G HN 0.295 nan 8.290 nan 0.000 0.640 34 R N 0.337 120.872 120.500 0.058 0.000 2.103 34 R HA -0.102 4.232 4.340 -0.010 0.000 0.242 34 R C 2.546 178.889 176.300 0.072 0.000 1.142 34 R CA 1.516 57.655 56.100 0.063 0.000 0.960 34 R CB -0.508 29.831 30.300 0.066 0.000 0.858 34 R HN 0.684 nan 8.270 nan 0.000 0.439 35 E N 1.102 121.339 120.200 0.062 0.000 2.051 35 E HA -0.181 4.163 4.350 -0.010 0.000 0.192 35 E C 2.025 178.665 176.600 0.066 0.000 0.991 35 E CA 1.153 57.587 56.400 0.057 0.000 0.799 35 E CB -0.039 29.683 29.700 0.037 0.000 0.748 35 E HN 0.290 nan 8.360 nan 0.000 0.449 36 I N 0.606 121.211 120.570 0.058 0.000 2.226 36 I HA -0.243 3.922 4.170 -0.010 0.000 0.245 36 I C 2.497 178.720 176.117 0.177 0.000 1.100 36 I CA 0.994 62.332 61.300 0.063 0.000 1.374 36 I CB -0.224 37.791 38.000 0.026 0.000 1.057 36 I HN 0.096 nan 8.210 nan 0.000 0.413 37 S N 0.800 116.616 115.700 0.193 0.000 2.368 37 S HA -0.119 4.346 4.470 -0.010 0.000 0.224 37 S C 2.273 176.974 174.600 0.169 0.000 1.029 37 S CA 1.222 59.563 58.200 0.235 0.000 0.988 37 S CB -0.336 62.945 63.200 0.134 0.000 0.838 37 S HN 0.531 nan 8.310 nan 0.000 0.462 38 A N 1.377 124.270 122.820 0.121 0.000 1.877 38 A HA -0.064 4.250 4.320 -0.010 0.000 0.216 38 A C 2.130 179.765 177.584 0.085 0.000 1.186 38 A CA 1.423 53.516 52.037 0.093 0.000 0.620 38 A CB -0.696 18.353 19.000 0.082 0.000 0.822 38 A HN 0.414 nan 8.150 nan 0.000 0.443 39 L N -1.728 119.556 121.223 0.100 0.000 2.072 39 L HA -0.060 4.275 4.340 -0.010 0.000 0.205 39 L C 2.155 179.096 176.870 0.118 0.000 1.079 39 L CA 1.825 56.712 54.840 0.077 0.000 0.752 39 L CB -0.761 41.342 42.059 0.073 0.000 0.906 39 L HN 0.644 nan 8.230 nan 0.000 0.436 40 W N 0.890 122.161 121.300 -0.048 0.000 2.335 40 W HA -0.213 4.442 4.660 -0.009 0.000 0.311 40 W C 2.817 179.266 176.519 -0.116 0.000 1.213 40 W CA 2.056 59.356 57.345 -0.075 0.000 1.274 40 W CB -0.573 28.872 29.460 -0.025 0.000 1.148 40 W HN 0.160 nan 8.180 nan 0.000 0.498 41 R N -0.162 120.343 120.500 0.009 0.000 2.081 41 R HA -0.236 4.099 4.340 -0.010 0.000 0.235 41 R C 2.286 178.503 176.300 -0.138 0.000 1.131 41 R CA 2.041 58.063 56.100 -0.130 0.000 0.960 41 R CB -0.553 29.722 30.300 -0.042 0.000 0.856 41 R HN 0.136 nan 8.270 nan 0.000 0.436 42 Q N 0.736 120.478 119.800 -0.098 0.000 2.050 42 Q HA -0.143 4.191 4.340 -0.010 0.000 0.202 42 Q C 1.647 177.462 176.000 -0.307 0.000 0.980 42 Q CA 1.740 57.448 55.803 -0.158 0.000 0.840 42 Q CB 0.086 28.771 28.738 -0.088 0.000 0.898 42 Q HN 0.025 nan 8.270 nan 0.000 0.424 43 K N 0.256 120.451 120.400 -0.341 0.000 2.148 43 K HA -0.106 4.208 4.320 -0.010 0.000 0.204 43 K C 2.080 178.224 176.600 -0.760 0.000 1.050 43 K CA 1.212 57.095 56.287 -0.673 0.000 0.942 43 K CB -0.209 31.846 32.500 -0.741 0.000 0.724 43 K HN 0.467 nan 8.250 nan 0.000 0.446 44 Q N 0.521 120.048 119.800 -0.456 0.000 2.050 44 Q HA -0.080 4.254 4.340 -0.010 0.000 0.202 44 Q C 2.325 178.071 176.000 -0.423 0.000 0.980 44 Q CA 1.147 56.722 55.803 -0.380 0.000 0.840 44 Q CB -0.198 28.346 28.738 -0.324 0.000 0.898 44 Q HN 0.233 nan 8.270 nan 0.000 0.424 45 L N 0.664 121.568 121.223 -0.532 0.000 1.970 45 L HA -0.249 4.085 4.340 -0.010 0.000 0.212 45 L C 2.337 178.458 176.870 -1.248 0.000 1.071 45 L CA 1.521 55.783 54.840 -0.963 0.000 0.751 45 L CB -0.480 40.970 42.059 -1.015 0.000 0.889 45 L HN 0.281 nan 8.230 nan 0.000 0.432 46 E N -0.785 118.926 120.200 -0.815 0.000 2.097 46 E HA -0.262 4.082 4.350 -0.010 0.000 0.196 46 E C 2.152 178.692 176.600 -0.100 0.000 1.000 46 E CA 1.510 57.693 56.400 -0.363 0.000 0.804 46 E CB -0.181 29.409 29.700 -0.183 0.000 0.740 46 E HN 0.427 nan 8.360 nan 0.000 0.454 47 Y N 0.781 120.875 120.300 -0.342 0.000 2.274 47 Y HA -0.172 4.372 4.550 -0.010 0.000 0.290 47 Y C 2.905 178.641 175.900 -0.272 0.000 1.145 47 Y CA 1.471 59.418 58.100 -0.256 0.000 1.203 47 Y CB -1.334 36.982 38.460 -0.240 0.000 0.984 47 Y HN 0.205 nan 8.280 nan 0.000 0.533 48 T N -3.607 110.763 114.554 -0.306 0.000 2.812 48 T HA -0.160 4.184 4.350 -0.010 0.000 0.264 48 T C 1.783 176.437 174.700 -0.076 0.000 1.042 48 T CA 1.095 62.885 62.100 -0.517 0.000 1.140 48 T CB -0.570 67.704 68.868 -0.990 0.000 0.870 48 T HN 0.209 nan 8.240 nan 0.000 0.445 49 W N 1.565 122.791 121.300 -0.124 0.000 2.379 49 W HA 0.278 4.932 4.660 -0.010 0.000 0.307 49 W C 2.322 178.825 176.519 -0.028 0.000 1.200 49 W CA -0.289 57.005 57.345 -0.086 0.000 1.297 49 W CB -1.357 27.999 29.460 -0.173 0.000 1.140 49 W HN 0.289 nan 8.180 nan 0.000 0.507 50 L N -0.010 121.337 121.223 0.207 0.000 2.046 50 L HA -0.162 4.172 4.340 -0.010 0.000 0.208 50 L C 2.672 179.587 176.870 0.075 0.000 1.077 50 L CA 1.394 56.300 54.840 0.110 0.000 0.747 50 L CB -0.836 41.260 42.059 0.063 0.000 0.896 50 L HN -0.104 nan 8.230 nan 0.000 0.432 51 R N -0.704 119.838 120.500 0.069 0.000 2.148 51 R HA -0.095 4.240 4.340 -0.010 0.000 0.227 51 R C 2.486 178.883 176.300 0.160 0.000 1.103 51 R CA 1.290 57.439 56.100 0.081 0.000 0.983 51 R CB -0.202 30.140 30.300 0.070 0.000 0.874 51 R HN 0.282 nan 8.270 nan 0.000 0.451 52 S N 1.059 116.891 115.700 0.220 0.000 2.355 52 S HA -0.038 4.426 4.470 -0.010 0.000 0.222 52 S C 1.903 176.582 174.600 0.132 0.000 1.031 52 S CA 0.854 59.188 58.200 0.224 0.000 0.993 52 S CB -0.069 63.297 63.200 0.276 0.000 0.859 52 S HN 0.210 nan 8.310 nan 0.000 0.453 53 L N 0.804 122.092 121.223 0.108 0.000 2.131 53 L HA -0.017 4.317 4.340 -0.010 0.000 0.210 53 L C 2.219 179.117 176.870 0.047 0.000 1.092 53 L CA 1.040 55.917 54.840 0.062 0.000 0.759 53 L CB -0.358 41.729 42.059 0.047 0.000 0.903 53 L HN 0.357 nan 8.230 nan 0.000 0.435 54 M N -1.654 117.977 119.600 0.051 0.000 2.541 54 M HA -0.022 4.453 4.480 -0.010 0.000 0.252 54 M C 0.465 176.791 176.300 0.043 0.000 1.125 54 M CA 0.381 55.701 55.300 0.034 0.000 1.091 54 M CB -0.084 32.528 32.600 0.020 0.000 1.420 54 M HN 0.291 nan 8.290 nan 0.000 0.486 55 N N 1.818 120.559 118.700 0.067 0.000 2.758 55 N HA -0.136 4.599 4.740 -0.010 0.000 0.248 55 N C -0.925 174.635 175.510 0.084 0.000 1.076 55 N CA -0.071 53.024 53.050 0.075 0.000 0.696 55 N CB -0.065 38.450 38.487 0.046 0.000 0.979 55 N HN 0.234 nan 8.380 nan 0.000 0.550 56 R N 1.758 122.317 120.500 0.099 0.000 2.983 56 R HA 0.110 4.444 4.340 -0.010 0.000 0.300 56 R C -0.736 175.637 176.300 0.122 0.000 1.367 56 R CA -0.426 55.723 56.100 0.083 0.000 1.564 56 R CB -0.327 29.989 30.300 0.028 0.000 1.314 56 R HN 0.292 nan 8.270 nan 0.000 0.622 57 Y N 1.283 121.617 120.300 0.057 0.000 2.497 57 Y HA 0.211 4.755 4.550 -0.010 0.000 0.334 57 Y C 0.266 176.216 175.900 0.083 0.000 1.199 57 Y CA -0.100 58.053 58.100 0.088 0.000 1.425 57 Y CB 0.749 39.229 38.460 0.034 0.000 1.291 57 Y HN 0.144 nan 8.280 nan 0.000 0.562 58 V N 3.149 122.646 119.914 -0.694 0.000 3.049 58 V HA 0.496 4.610 4.120 -0.010 0.000 0.309 58 V C -0.968 174.649 176.094 -0.795 0.000 1.148 58 V CA -1.308 60.697 62.300 -0.492 0.000 0.990 58 V CB 1.537 33.248 31.823 -0.187 0.000 1.039 58 V HN 0.951 nan 8.190 nan 0.000 0.430 59 N N 1.065 119.557 118.700 -0.347 0.000 2.326 59 N HA 0.166 4.900 4.740 -0.010 0.000 0.239 59 N C 0.364 175.947 175.510 0.122 0.000 1.301 59 N CA -0.308 52.700 53.050 -0.069 0.000 0.909 59 N CB 0.118 38.673 38.487 0.114 0.000 1.156 59 N HN 0.710 nan 8.380 nan 0.000 0.462 60 F N -0.358 119.664 119.950 0.120 0.000 2.216 60 F HA -0.106 4.415 4.527 -0.009 0.000 0.300 60 F C 2.202 178.005 175.800 0.006 0.000 1.085 60 F CA 1.415 59.471 58.000 0.092 0.000 1.326 60 F CB -0.209 38.877 39.000 0.143 0.000 1.027 60 F HN 0.474 nan 8.300 nan 0.000 0.497 61 Q N -0.009 119.805 119.800 0.023 0.000 2.084 61 Q HA -0.206 4.128 4.340 -0.010 0.000 0.202 61 Q C 2.304 178.246 176.000 -0.096 0.000 0.978 61 Q CA 1.304 57.066 55.803 -0.070 0.000 0.844 61 Q CB -0.525 28.223 28.738 0.016 0.000 0.898 61 Q HN 0.423 nan 8.270 nan 0.000 0.426 62 Q N -0.214 119.554 119.800 -0.053 0.000 2.020 62 Q HA -0.078 4.256 4.340 -0.010 0.000 0.202 62 Q C 1.928 177.887 176.000 -0.068 0.000 0.982 62 Q CA 1.649 57.422 55.803 -0.049 0.000 0.838 62 Q CB -0.347 28.364 28.738 -0.045 0.000 0.899 62 Q HN 0.362 nan 8.270 nan 0.000 0.423 63 A N -0.186 122.573 122.820 -0.103 0.000 1.978 63 A HA -0.169 4.145 4.320 -0.010 0.000 0.220 63 A C 2.292 179.781 177.584 -0.159 0.000 1.170 63 A CA 2.072 54.052 52.037 -0.095 0.000 0.636 63 A CB -0.750 18.181 19.000 -0.115 0.000 0.810 63 A HN 0.442 nan 8.150 nan 0.000 0.448 64 T N -0.444 113.902 114.554 -0.347 0.000 2.777 64 T HA -0.106 4.238 4.350 -0.010 0.000 0.266 64 T C 1.812 176.563 174.700 0.086 0.000 1.040 64 T CA 1.494 63.445 62.100 -0.247 0.000 1.141 64 T CB -0.181 68.395 68.868 -0.486 0.000 0.868 64 T HN 0.633 nan 8.240 nan 0.000 0.444 65 E N 0.743 120.950 120.200 0.011 0.000 2.047 65 E HA -0.148 4.196 4.350 -0.010 0.000 0.191 65 E C 2.065 178.680 176.600 0.025 0.000 0.987 65 E CA 1.112 57.522 56.400 0.017 0.000 0.799 65 E CB -0.074 29.625 29.700 -0.001 0.000 0.752 65 E HN 0.385 nan 8.360 nan 0.000 0.449 66 D N 0.460 120.897 120.400 0.061 0.000 2.123 66 D HA -0.168 4.466 4.640 -0.010 0.000 0.196 66 D C 1.803 178.243 176.300 0.233 0.000 0.992 66 D CA 1.362 55.447 54.000 0.142 0.000 0.833 66 D CB -0.302 40.593 40.800 0.158 0.000 0.954 66 D HN 0.170 nan 8.370 nan 0.000 0.455 67 A N 0.315 123.232 122.820 0.161 0.000 1.969 67 A HA -0.101 4.213 4.320 -0.010 0.000 0.218 67 A C 2.102 179.696 177.584 0.018 0.000 1.169 67 A CA 0.816 52.858 52.037 0.008 0.000 0.635 67 A CB -0.455 18.504 19.000 -0.068 0.000 0.810 67 A HN 0.229 nan 8.150 nan 0.000 0.445 68 L N -0.414 120.712 121.223 -0.163 0.000 2.095 68 L HA 0.053 4.387 4.340 -0.010 0.000 0.204 68 L C 2.346 179.052 176.870 -0.274 0.000 1.080 68 L CA 1.956 56.438 54.840 -0.597 0.000 0.759 68 L CB -0.635 40.873 42.059 -0.917 0.000 0.914 68 L HN 0.435 nan 8.230 nan 0.000 0.439 69 R N -1.306 119.125 120.500 -0.114 0.000 2.091 69 R HA -0.258 4.076 4.340 -0.010 0.000 0.238 69 R C 2.354 178.649 176.300 -0.008 0.000 1.136 69 R CA 2.136 58.205 56.100 -0.051 0.000 0.959 69 R CB -0.591 29.714 30.300 0.009 0.000 0.856 69 R HN 0.432 nan 8.270 nan 0.000 0.437 70 F N 1.036 120.958 119.950 -0.046 0.000 2.084 70 F HA -0.160 4.361 4.527 -0.009 0.000 0.296 70 F C 2.142 177.918 175.800 -0.039 0.000 1.111 70 F CA 2.075 60.070 58.000 -0.007 0.000 1.224 70 F CB -0.660 38.370 39.000 0.051 0.000 0.991 70 F HN -0.063 nan 8.300 nan 0.000 0.471 71 T N 0.072 114.670 114.554 0.073 0.000 2.665 71 T HA -0.274 4.070 4.350 -0.010 0.000 0.268 71 T C 2.153 176.748 174.700 -0.174 0.000 1.035 71 T CA 1.807 63.889 62.100 -0.030 0.000 1.151 71 T CB -1.084 67.757 68.868 -0.046 0.000 0.862 71 T HN 0.449 nan 8.240 nan 0.000 0.438 72 C N 0.949 120.109 119.300 -0.233 0.000 2.429 72 C HA 0.014 4.468 4.460 -0.010 0.000 0.277 72 C C 2.915 177.755 174.990 -0.250 0.000 1.262 72 C CA 0.367 59.216 59.018 -0.282 0.000 1.733 72 C CB -0.953 26.627 27.740 -0.266 0.000 2.010 72 C HN 0.529 nan 8.230 nan 0.000 0.483 73 R N -0.357 119.998 120.500 -0.241 0.000 2.081 73 R HA -0.156 4.178 4.340 -0.010 0.000 0.235 73 R C 2.097 178.228 176.300 -0.282 0.000 1.131 73 R CA 1.823 57.780 56.100 -0.238 0.000 0.960 73 R CB -0.620 29.543 30.300 -0.229 0.000 0.856 73 R HN 0.706 nan 8.270 nan 0.000 0.436 74 H N 0.463 119.237 119.070 -0.494 0.000 2.421 74 H HA -0.012 4.538 4.556 -0.009 0.000 0.298 74 H C 1.675 176.847 175.328 -0.260 0.000 1.087 74 H CA 1.358 57.138 56.048 -0.446 0.000 1.330 74 H CB 0.051 29.451 29.762 -0.603 0.000 1.388 74 H HN 0.080 nan 8.280 nan 0.000 0.526 75 L N -1.394 119.672 121.223 -0.260 0.000 2.477 75 L HA 0.222 4.556 4.340 -0.010 0.000 0.220 75 L C 1.737 178.459 176.870 -0.246 0.000 1.106 75 L CA 0.561 55.248 54.840 -0.255 0.000 0.851 75 L CB 0.330 42.277 42.059 -0.187 0.000 0.994 75 L HN 0.642 nan 8.230 nan 0.000 0.462 76 G N -0.057 108.600 108.800 -0.238 0.000 2.157 76 G HA2 -0.214 3.741 3.960 -0.010 0.000 0.239 76 G HA3 -0.214 3.741 3.960 -0.010 0.000 0.239 76 G C 0.004 174.799 174.900 -0.176 0.000 0.982 76 G CA -0.452 44.536 45.100 -0.186 0.000 0.650 76 G HN 0.044 nan 8.290 nan 0.000 0.527 77 L N 1.142 122.212 121.223 -0.255 0.000 2.417 77 L HA 0.528 4.862 4.340 -0.010 0.000 0.268 77 L C 0.324 177.098 176.870 -0.160 0.000 1.158 77 L CA -0.634 54.025 54.840 -0.301 0.000 0.819 77 L CB 1.004 42.594 42.059 -0.781 0.000 1.112 77 L HN 0.201 nan 8.230 nan 0.000 0.458 78 D N 2.137 122.540 120.400 0.005 0.000 2.347 78 D HA 0.328 4.962 4.640 -0.010 0.000 0.235 78 D C -0.911 175.484 176.300 0.158 0.000 1.149 78 D CA -0.234 53.797 54.000 0.052 0.000 0.850 78 D CB 0.530 41.364 40.800 0.057 0.000 1.061 78 D HN 0.281 nan 8.370 nan 0.000 0.487 79 L N 5.407 126.679 121.223 0.083 0.000 2.277 79 L HA 0.339 4.673 4.340 -0.010 0.000 0.284 79 L C -0.414 176.480 176.870 0.039 0.000 1.028 79 L CA -0.610 54.301 54.840 0.118 0.000 0.835 79 L CB 0.773 42.858 42.059 0.042 0.000 1.215 79 L HN 0.340 nan 8.230 nan 0.000 0.425 80 D N 3.443 123.860 120.400 0.029 0.000 2.387 80 D HA 0.188 4.822 4.640 -0.010 0.000 0.251 80 D C 0.889 177.182 176.300 -0.011 0.000 1.141 80 D CA 0.065 54.065 54.000 -0.001 0.000 0.987 80 D CB 1.328 42.121 40.800 -0.012 0.000 1.116 80 D HN 0.514 nan 8.370 nan 0.000 0.491 81 A N 0.844 123.655 122.820 -0.014 0.000 1.883 81 A HA -0.257 4.058 4.320 -0.010 0.000 0.217 81 A C 2.272 179.845 177.584 -0.018 0.000 1.186 81 A CA 2.181 54.209 52.037 -0.015 0.000 0.624 81 A CB -0.752 18.241 19.000 -0.012 0.000 0.822 81 A HN 0.749 nan 8.150 nan 0.000 0.444 82 R N -0.754 119.733 120.500 -0.022 0.000 2.097 82 R HA -0.164 4.170 4.340 -0.010 0.000 0.236 82 R C 2.097 178.376 176.300 -0.035 0.000 1.135 82 R CA 2.377 58.461 56.100 -0.027 0.000 0.934 82 R CB -0.955 29.325 30.300 -0.033 0.000 0.846 82 R HN 0.451 nan 8.270 nan 0.000 0.431 83 T N 0.708 115.232 114.554 -0.051 0.000 2.803 83 T HA -0.155 4.189 4.350 -0.010 0.000 0.269 83 T C 1.769 176.443 174.700 -0.044 0.000 1.052 83 T CA 1.543 63.600 62.100 -0.071 0.000 1.136 83 T CB -0.285 68.516 68.868 -0.111 0.000 0.864 83 T HN 0.363 nan 8.240 nan 0.000 0.467 84 R N 0.897 121.376 120.500 -0.035 0.000 2.070 84 R HA -0.093 4.241 4.340 -0.010 0.000 0.233 84 R C 2.671 178.963 176.300 -0.012 0.000 1.137 84 R CA 1.761 57.834 56.100 -0.044 0.000 0.945 84 R CB -0.321 29.955 30.300 -0.040 0.000 0.845 84 R HN 0.255 nan 8.270 nan 0.000 0.430 85 S N -0.269 115.430 115.700 -0.001 0.000 2.356 85 S HA -0.134 4.330 4.470 -0.010 0.000 0.223 85 S C 1.909 176.529 174.600 0.033 0.000 1.032 85 S CA 1.850 60.062 58.200 0.020 0.000 1.005 85 S CB -0.394 62.812 63.200 0.010 0.000 0.867 85 S HN 0.471 nan 8.310 nan 0.000 0.449 86 T N 2.956 117.517 114.554 0.012 0.000 2.684 86 T HA -0.042 4.302 4.350 -0.010 0.000 0.267 86 T C 1.761 176.488 174.700 0.045 0.000 1.036 86 T CA 1.137 63.244 62.100 0.012 0.000 1.148 86 T CB -0.495 68.361 68.868 -0.019 0.000 0.863 86 T HN 0.228 nan 8.240 nan 0.000 0.436 87 L N 0.240 121.499 121.223 0.060 0.000 2.056 87 L HA -0.097 4.238 4.340 -0.010 0.000 0.207 87 L C 2.881 179.962 176.870 0.353 0.000 1.078 87 L CA 0.916 55.851 54.840 0.158 0.000 0.749 87 L CB -0.569 41.525 42.059 0.058 0.000 0.901 87 L HN 0.387 nan 8.230 nan 0.000 0.433 88 C N -0.213 119.269 119.300 0.303 0.000 2.422 88 C HA -0.152 4.302 4.460 -0.010 0.000 0.279 88 C C 2.235 177.378 174.990 0.254 0.000 1.305 88 C CA 0.494 59.734 59.018 0.370 0.000 1.757 88 C CB -0.810 27.058 27.740 0.213 0.000 1.962 88 C HN 0.523 nan 8.230 nan 0.000 0.499 89 D N 0.774 121.261 120.400 0.144 0.000 2.312 89 D HA 0.005 4.639 4.640 -0.010 0.000 0.211 89 D C 2.147 178.473 176.300 0.042 0.000 0.964 89 D CA 1.009 55.058 54.000 0.081 0.000 0.877 89 D CB -0.308 40.515 40.800 0.038 0.000 0.924 89 D HN 0.494 nan 8.370 nan 0.000 0.515 90 A N -0.082 122.755 122.820 0.028 0.000 2.076 90 A HA -0.213 4.101 4.320 -0.010 0.000 0.220 90 A C 1.646 179.108 177.584 -0.204 0.000 1.160 90 A CA 0.967 52.943 52.037 -0.103 0.000 0.653 90 A CB -0.809 18.104 19.000 -0.145 0.000 0.801 90 A HN 0.261 nan 8.150 nan 0.000 0.455 91 Y N -0.415 119.829 120.300 -0.093 0.000 2.509 91 Y HA 0.069 4.613 4.550 -0.010 0.000 0.293 91 Y C 1.819 177.702 175.900 -0.028 0.000 1.133 91 Y CA 0.839 58.859 58.100 -0.133 0.000 1.283 91 Y CB -0.063 38.236 38.460 -0.268 0.000 1.001 91 Y HN 0.205 nan 8.280 nan 0.000 0.555 92 L N -0.726 120.535 121.223 0.063 0.000 2.558 92 L HA 0.048 4.382 4.340 -0.010 0.000 0.225 92 L C 1.014 177.773 176.870 -0.186 0.000 1.128 92 L CA 0.678 55.503 54.840 -0.026 0.000 0.868 92 L CB -0.033 42.009 42.059 -0.030 0.000 1.006 92 L HN 0.046 nan 8.230 nan 0.000 0.454 93 R N -0.168 120.222 120.500 -0.182 0.000 2.662 93 R HA 0.330 4.664 4.340 -0.010 0.000 0.396 93 R C -0.122 176.130 176.300 -0.079 0.000 1.096 93 R CA -0.276 55.663 56.100 -0.269 0.000 1.081 93 R CB 0.533 30.691 30.300 -0.236 0.000 1.382 93 R HN 0.173 nan 8.270 nan 0.000 0.580 94 L N 0.874 122.083 121.223 -0.023 0.000 2.473 94 L HA 0.315 4.650 4.340 -0.010 0.000 0.268 94 L C 0.561 177.580 176.870 0.248 0.000 1.215 94 L CA -0.309 54.581 54.840 0.085 0.000 0.823 94 L CB 0.523 42.672 42.059 0.149 0.000 1.099 94 L HN 0.108 nan 8.230 nan 0.000 0.483 95 A N 3.116 126.057 122.820 0.203 0.000 2.337 95 A HA 0.753 5.068 4.320 -0.010 0.000 0.329 95 A C -2.412 175.186 177.584 0.022 0.000 1.146 95 A CA -1.639 50.497 52.037 0.164 0.000 0.800 95 A CB 0.927 19.954 19.000 0.045 0.000 1.220 95 A HN 0.438 nan 8.150 nan 0.000 0.472 96 P HA 0.290 nan 4.420 nan 0.000 0.274 96 P C -0.697 176.415 177.300 -0.314 0.000 1.246 96 P CA -0.136 62.633 63.100 -0.551 0.000 0.795 96 P CB 0.397 31.710 31.700 -0.645 0.000 1.006 97 F N 0.128 119.944 119.950 -0.224 0.000 2.459 97 F HA -0.016 4.505 4.527 -0.011 0.000 0.346 97 F C 2.388 178.111 175.800 -0.128 0.000 1.128 97 F CA 0.633 58.556 58.000 -0.129 0.000 1.268 97 F CB -0.046 38.885 39.000 -0.115 0.000 1.161 97 F HN 0.331 nan 8.300 nan 0.000 0.583 98 S N 1.064 116.822 115.700 0.098 0.000 2.378 98 S HA -0.347 4.117 4.470 -0.010 0.000 0.229 98 S C 1.526 176.125 174.600 -0.003 0.000 1.052 98 S CA 1.900 60.115 58.200 0.025 0.000 1.084 98 S CB -0.752 62.462 63.200 0.024 0.000 0.950 98 S HN 0.747 nan 8.310 nan 0.000 0.440 99 E N 1.735 121.934 120.200 -0.001 0.000 2.274 99 E HA 0.078 4.422 4.350 -0.010 0.000 0.194 99 E C 1.834 178.397 176.600 -0.062 0.000 0.996 99 E CA 0.703 57.082 56.400 -0.036 0.000 0.840 99 E CB -1.147 28.524 29.700 -0.047 0.000 0.772 99 E HN 0.420 nan 8.360 nan 0.000 0.491 100 V N 1.721 121.594 119.914 -0.069 0.000 2.231 100 V HA -0.266 3.848 4.120 -0.010 0.000 0.250 100 V C -0.529 175.478 176.094 -0.144 0.000 1.058 100 V CA 2.577 64.798 62.300 -0.132 0.000 1.022 100 V CB -1.502 30.212 31.823 -0.182 0.000 0.640 100 V HN 0.262 nan 8.190 nan 0.000 0.445 101 P HA -0.158 nan 4.420 nan 0.000 0.213 101 P C 1.088 178.329 177.300 -0.099 0.000 1.170 101 P CA 1.966 65.001 63.100 -0.108 0.000 0.902 101 P CB -0.156 31.497 31.700 -0.078 0.000 0.789 102 D N -1.300 119.053 120.400 -0.078 0.000 2.144 102 D HA -0.107 4.528 4.640 -0.010 0.000 0.199 102 D C 1.984 178.241 176.300 -0.072 0.000 0.984 102 D CA 1.219 55.179 54.000 -0.067 0.000 0.834 102 D CB -0.647 40.123 40.800 -0.050 0.000 0.955 102 D HN 0.067 nan 8.370 nan 0.000 0.465 103 S N 0.045 115.699 115.700 -0.077 0.000 2.382 103 S HA -0.060 4.405 4.470 -0.010 0.000 0.228 103 S C 1.968 176.517 174.600 -0.084 0.000 1.027 103 S CA 0.533 58.693 58.200 -0.067 0.000 0.991 103 S CB -0.190 62.971 63.200 -0.065 0.000 0.823 103 S HN 0.235 nan 8.310 nan 0.000 0.469 104 L N 1.157 122.298 121.223 -0.135 0.000 2.056 104 L HA -0.101 4.234 4.340 -0.010 0.000 0.207 104 L C 2.765 179.537 176.870 -0.165 0.000 1.078 104 L CA 1.082 55.811 54.840 -0.185 0.000 0.749 104 L CB -0.470 41.417 42.059 -0.286 0.000 0.901 104 L HN 0.239 nan 8.230 nan 0.000 0.433 105 R N 0.040 120.457 120.500 -0.138 0.000 2.083 105 R HA -0.236 4.098 4.340 -0.010 0.000 0.237 105 R C 2.131 178.375 176.300 -0.095 0.000 1.137 105 R CA 1.692 57.724 56.100 -0.114 0.000 0.951 105 R CB -0.552 29.696 30.300 -0.087 0.000 0.851 105 R HN 0.291 nan 8.270 nan 0.000 0.434 106 E N 1.197 121.350 120.200 -0.078 0.000 2.077 106 E HA -0.099 4.246 4.350 -0.010 0.000 0.193 106 E C 2.095 178.648 176.600 -0.079 0.000 0.989 106 E CA 1.007 57.370 56.400 -0.062 0.000 0.800 106 E CB -0.233 29.444 29.700 -0.039 0.000 0.746 106 E HN 0.265 nan 8.360 nan 0.000 0.452 107 L N -0.038 121.129 121.223 -0.093 0.000 2.056 107 L HA -0.128 4.206 4.340 -0.010 0.000 0.207 107 L C 2.424 179.195 176.870 -0.166 0.000 1.078 107 L CA 1.221 55.972 54.840 -0.147 0.000 0.749 107 L CB -0.384 41.614 42.059 -0.103 0.000 0.901 107 L HN 0.061 nan 8.230 nan 0.000 0.433 108 K N 0.744 121.062 120.400 -0.136 0.000 2.097 108 K HA -0.130 4.184 4.320 -0.010 0.000 0.205 108 K C 2.384 178.920 176.600 -0.107 0.000 1.050 108 K CA 1.659 57.869 56.287 -0.128 0.000 0.938 108 K CB -0.345 32.071 32.500 -0.139 0.000 0.718 108 K HN 0.144 nan 8.250 nan 0.000 0.442 109 R N 1.169 121.612 120.500 -0.095 0.000 2.193 109 R HA -0.009 4.325 4.340 -0.010 0.000 0.229 109 R C 1.919 178.176 176.300 -0.073 0.000 1.110 109 R CA 1.767 57.824 56.100 -0.073 0.000 0.988 109 R CB -1.073 29.191 30.300 -0.060 0.000 0.871 109 R HN 0.314 nan 8.270 nan 0.000 0.458 110 R N -0.633 119.807 120.500 -0.099 0.000 2.335 110 R HA 0.164 4.498 4.340 -0.010 0.000 0.223 110 R C 0.927 177.161 176.300 -0.111 0.000 0.940 110 R CA 0.396 56.434 56.100 -0.103 0.000 1.086 110 R CB 0.234 30.451 30.300 -0.140 0.000 1.073 110 R HN 0.578 nan 8.270 nan 0.000 0.504 111 G N 1.597 110.337 108.800 -0.099 0.000 2.176 111 G HA2 -0.279 3.675 3.960 -0.010 0.000 0.252 111 G HA3 -0.279 3.675 3.960 -0.010 0.000 0.252 111 G C 0.017 174.859 174.900 -0.098 0.000 1.024 111 G CA -0.048 45.003 45.100 -0.081 0.000 0.755 111 G HN 0.204 nan 8.290 nan 0.000 0.507 112 L N -0.155 120.978 121.223 -0.149 0.000 2.334 112 L HA 0.433 4.767 4.340 -0.010 0.000 0.277 112 L C 0.943 177.759 176.870 -0.091 0.000 1.075 112 L CA -0.705 54.037 54.840 -0.164 0.000 0.804 112 L CB 1.036 42.907 42.059 -0.313 0.000 1.174 112 L HN -0.003 nan 8.230 nan 0.000 0.438 113 K N 4.024 124.397 120.400 -0.044 0.000 2.276 113 K HA 0.489 4.804 4.320 -0.010 0.000 0.283 113 K C -0.995 175.627 176.600 0.036 0.000 1.044 113 K CA -0.285 56.012 56.287 0.017 0.000 0.944 113 K CB 0.935 33.476 32.500 0.068 0.000 1.012 113 K HN 0.422 nan 8.250 nan 0.000 0.472 114 L N 2.398 123.680 121.223 0.098 0.000 2.341 114 L HA 0.626 4.961 4.340 -0.010 0.000 0.278 114 L C -0.380 176.718 176.870 0.379 0.000 1.005 114 L CA -0.774 54.199 54.840 0.222 0.000 0.818 114 L CB 1.847 44.049 42.059 0.237 0.000 1.259 114 L HN 0.682 nan 8.230 nan 0.000 0.418 115 A N 4.177 127.195 122.820 0.329 0.000 2.498 115 A HA 0.866 5.180 4.320 -0.010 0.000 0.298 115 A C -1.077 176.590 177.584 0.139 0.000 1.075 115 A CA -0.493 51.701 52.037 0.262 0.000 0.714 115 A CB 1.620 20.726 19.000 0.177 0.000 1.299 115 A HN 0.634 nan 8.150 nan 0.000 0.407 116 I N 1.312 121.862 120.570 -0.033 0.000 2.433 116 I HA 0.402 4.567 4.170 -0.010 0.000 0.292 116 I C -1.194 174.871 176.117 -0.087 0.000 1.001 116 I CA -0.723 60.494 61.300 -0.139 0.000 1.119 116 I CB 1.902 39.664 38.000 -0.397 0.000 1.289 116 I HN 0.516 nan 8.210 nan 0.000 0.438 117 L N 6.936 128.116 121.223 -0.071 0.000 2.353 117 L HA 0.559 4.893 4.340 -0.010 0.000 0.270 117 L C -0.510 176.336 176.870 -0.040 0.000 1.003 117 L CA 0.464 55.287 54.840 -0.029 0.000 0.862 117 L CB 1.251 43.336 42.059 0.042 0.000 1.221 117 L HN 0.585 nan 8.230 nan 0.000 0.430 118 S N 2.881 118.537 115.700 -0.073 0.000 2.806 118 S HA 0.562 5.026 4.470 -0.010 0.000 0.315 118 S C 0.552 175.100 174.600 -0.086 0.000 1.127 118 S CA -0.584 57.553 58.200 -0.105 0.000 0.918 118 S CB 1.341 64.410 63.200 -0.219 0.000 1.240 118 S HN 0.694 nan 8.310 nan 0.000 0.552 119 N N 0.380 118.979 118.700 -0.169 0.000 2.402 119 N HA 0.200 4.934 4.740 -0.010 0.000 0.174 119 N C 0.837 176.304 175.510 -0.071 0.000 1.027 119 N CA 0.653 53.560 53.050 -0.238 0.000 0.891 119 N CB -0.741 37.192 38.487 -0.923 0.000 1.016 119 N HN 0.607 nan 8.380 nan 0.000 0.439 120 G N 0.436 109.251 108.800 0.026 0.000 2.634 120 G HA2 0.269 4.223 3.960 -0.010 0.000 0.255 120 G HA3 0.269 4.223 3.960 -0.010 0.000 0.255 120 G C 0.196 175.170 174.900 0.124 0.000 1.205 120 G CA -0.249 44.983 45.100 0.220 0.000 0.884 120 G HN 0.248 nan 8.290 nan 0.000 0.549 121 S N 0.531 116.313 115.700 0.137 0.000 2.576 121 S HA 0.127 4.592 4.470 -0.010 0.000 0.272 121 S C -1.596 173.034 174.600 0.049 0.000 1.352 121 S CA -0.518 57.736 58.200 0.089 0.000 1.021 121 S CB 1.367 64.620 63.200 0.088 0.000 0.887 121 S HN 0.263 nan 8.310 nan 0.000 0.542 122 P HA -0.043 nan 4.420 nan 0.000 0.220 122 P C 1.264 178.574 177.300 0.016 0.000 1.148 122 P CA 1.040 64.150 63.100 0.016 0.000 0.803 122 P CB 0.016 31.730 31.700 0.023 0.000 0.782 123 Q N -0.543 119.275 119.800 0.030 0.000 2.119 123 Q HA -0.114 4.221 4.340 -0.010 0.000 0.201 123 Q C 2.317 178.334 176.000 0.028 0.000 0.972 123 Q CA 2.045 57.866 55.803 0.030 0.000 0.847 123 Q CB -0.892 27.868 28.738 0.037 0.000 0.903 123 Q HN 0.321 nan 8.270 nan 0.000 0.433 124 S N 0.049 115.773 115.700 0.040 0.000 2.371 124 S HA -0.084 4.380 4.470 -0.010 0.000 0.224 124 S C 1.991 176.592 174.600 0.002 0.000 1.029 124 S CA 0.747 58.976 58.200 0.048 0.000 0.978 124 S CB -0.474 62.788 63.200 0.103 0.000 0.833 124 S HN 0.316 nan 8.310 nan 0.000 0.466 125 I N 2.463 123.014 120.570 -0.031 0.000 2.208 125 I HA -0.194 3.970 4.170 -0.010 0.000 0.245 125 I C 2.622 178.670 176.117 -0.115 0.000 1.097 125 I CA 1.980 63.204 61.300 -0.126 0.000 1.363 125 I CB -0.628 37.292 38.000 -0.133 0.000 1.051 125 I HN 0.359 nan 8.210 nan 0.000 0.413 126 D N 0.987 121.359 120.400 -0.047 0.000 2.097 126 D HA -0.179 4.455 4.640 -0.010 0.000 0.195 126 D C 2.199 178.499 176.300 0.000 0.000 0.989 126 D CA 1.543 55.536 54.000 -0.011 0.000 0.827 126 D CB 0.067 40.876 40.800 0.014 0.000 0.966 126 D HN 0.293 nan 8.370 nan 0.000 0.456 127 A N -0.119 122.700 122.820 -0.001 0.000 1.883 127 A HA -0.156 4.158 4.320 -0.010 0.000 0.217 127 A C 2.489 180.072 177.584 -0.003 0.000 1.186 127 A CA 1.897 53.944 52.037 0.016 0.000 0.624 127 A CB -0.938 18.067 19.000 0.007 0.000 0.822 127 A HN 0.230 nan 8.150 nan 0.000 0.444 128 V N 0.322 120.173 119.914 -0.104 0.000 2.261 128 V HA -0.252 3.862 4.120 -0.010 0.000 0.246 128 V C 2.746 178.718 176.094 -0.203 0.000 1.047 128 V CA 2.060 64.210 62.300 -0.251 0.000 1.015 128 V CB -1.258 30.252 31.823 -0.521 0.000 0.642 128 V HN 0.605 nan 8.190 nan 0.000 0.446 129 V N -1.914 117.918 119.914 -0.136 0.000 2.427 129 V HA -0.165 3.950 4.120 -0.010 0.000 0.248 129 V C 2.261 178.466 176.094 0.185 0.000 1.051 129 V CA 2.261 64.642 62.300 0.135 0.000 1.048 129 V CB -0.992 30.933 31.823 0.170 0.000 0.666 129 V HN 0.457 nan 8.190 nan 0.000 0.456 130 S N -0.145 115.628 115.700 0.123 0.000 2.368 130 S HA -0.195 4.269 4.470 -0.010 0.000 0.224 130 S C 1.916 176.592 174.600 0.128 0.000 1.029 130 S CA 1.924 60.192 58.200 0.114 0.000 0.988 130 S CB -0.636 62.617 63.200 0.088 0.000 0.838 130 S HN 0.867 nan 8.310 nan 0.000 0.462 131 H N 1.354 120.454 119.070 0.050 0.000 2.422 131 H HA 0.053 4.603 4.556 -0.010 0.000 0.298 131 H C 1.788 177.168 175.328 0.087 0.000 1.098 131 H CA 1.440 57.521 56.048 0.054 0.000 1.315 131 H CB -0.190 29.593 29.762 0.035 0.000 1.382 131 H HN 0.360 nan 8.280 nan 0.000 0.523 132 A N -0.927 122.031 122.820 0.231 0.000 2.251 132 A HA 0.323 4.638 4.320 -0.010 0.000 0.209 132 A C 1.881 179.534 177.584 0.116 0.000 1.187 132 A CA 0.721 52.882 52.037 0.207 0.000 0.823 132 A CB -0.620 18.618 19.000 0.397 0.000 0.846 132 A HN 0.656 nan 8.150 nan 0.000 0.486 133 G N -1.517 107.337 108.800 0.090 0.000 2.153 133 G HA2 -0.226 3.729 3.960 -0.010 0.000 0.252 133 G HA3 -0.226 3.729 3.960 -0.010 0.000 0.252 133 G C 0.388 175.328 174.900 0.066 0.000 0.994 133 G CA 0.605 45.737 45.100 0.053 0.000 0.698 133 G HN 0.428 nan 8.290 nan 0.000 0.521 134 L N -0.339 120.962 121.223 0.129 0.000 2.607 134 L HA 0.402 4.736 4.340 -0.010 0.000 0.228 134 L C 2.337 179.310 176.870 0.171 0.000 1.123 134 L CA 0.725 55.641 54.840 0.127 0.000 0.890 134 L CB 0.095 42.280 42.059 0.210 0.000 1.103 134 L HN 0.236 nan 8.230 nan 0.000 0.468 135 R N 0.920 121.523 120.500 0.172 0.000 2.117 135 R HA -0.167 4.168 4.340 -0.010 0.000 0.243 135 R C 1.382 177.760 176.300 0.131 0.000 1.143 135 R CA 1.718 57.931 56.100 0.188 0.000 0.968 135 R CB -0.475 29.898 30.300 0.121 0.000 0.863 135 R HN 0.336 nan 8.270 nan 0.000 0.444 136 D N -1.205 119.221 120.400 0.045 0.000 2.378 136 D HA -0.043 4.591 4.640 -0.010 0.000 0.222 136 D C 1.200 177.456 176.300 -0.073 0.000 0.980 136 D CA 1.314 55.311 54.000 -0.005 0.000 0.907 136 D CB -0.079 40.709 40.800 -0.020 0.000 0.899 136 D HN 0.531 nan 8.370 nan 0.000 0.527 137 G N -0.393 108.308 108.800 -0.165 0.000 2.985 137 G HA2 0.069 4.024 3.960 -0.010 0.000 0.209 137 G HA3 0.069 4.024 3.960 -0.010 0.000 0.209 137 G C 0.096 174.623 174.900 -0.622 0.000 1.165 137 G CA -0.176 44.671 45.100 -0.422 0.000 0.776 137 G HN 0.028 nan 8.290 nan 0.000 0.541 138 F N -0.220 119.737 119.950 0.012 0.000 2.507 138 F HA 0.403 4.923 4.527 -0.012 0.000 0.325 138 F C 0.455 176.235 175.800 -0.034 0.000 1.116 138 F CA -1.301 56.712 58.000 0.022 0.000 0.930 138 F CB 2.152 41.185 39.000 0.055 0.000 1.146 138 F HN -0.073 nan 8.300 nan 0.000 0.447 139 D N -0.516 119.953 120.400 0.116 0.000 2.162 139 D HA -0.043 4.591 4.640 -0.010 0.000 0.203 139 D C -0.024 176.048 176.300 -0.380 0.000 0.967 139 D CA 1.355 55.263 54.000 -0.154 0.000 0.840 139 D CB 0.156 40.859 40.800 -0.161 0.000 0.972 139 D HN 0.340 nan 8.370 nan 0.000 0.482 140 H N -0.591 118.567 119.070 0.146 0.000 2.806 140 H HA 0.388 4.947 4.556 0.006 0.000 0.367 140 H C -0.807 174.549 175.328 0.046 0.000 1.136 140 H CA -0.632 55.468 56.048 0.086 0.000 1.178 140 H CB 1.606 31.405 29.762 0.063 0.000 1.718 140 H HN -0.118 nan 8.280 nan 0.000 0.540 141 L N 4.500 125.799 121.223 0.128 0.000 2.366 141 L HA 0.371 4.706 4.340 -0.010 0.000 0.266 141 L C -0.512 176.371 176.870 0.021 0.000 1.010 141 L CA -0.334 54.511 54.840 0.008 0.000 0.879 141 L CB 0.886 42.936 42.059 -0.015 0.000 1.228 141 L HN 0.236 nan 8.230 nan 0.000 0.439 142 L N 1.864 123.088 121.223 0.001 0.000 2.322 142 L HA 0.569 4.904 4.340 -0.010 0.000 0.279 142 L C 0.319 177.175 176.870 -0.024 0.000 1.036 142 L CA -0.239 54.600 54.840 -0.002 0.000 0.807 142 L CB 1.961 44.020 42.059 0.001 0.000 1.226 142 L HN 0.488 nan 8.230 nan 0.000 0.433 143 S N 0.466 116.155 115.700 -0.017 0.000 2.568 143 S HA 0.398 4.862 4.470 -0.010 0.000 0.302 143 S C 0.672 175.250 174.600 -0.038 0.000 1.082 143 S CA -0.659 57.530 58.200 -0.019 0.000 1.009 143 S CB 1.966 65.170 63.200 0.006 0.000 1.069 143 S HN 0.469 nan 8.310 nan 0.000 0.500 144 V N 1.213 121.094 119.914 -0.055 0.000 3.041 144 V HA 0.106 4.220 4.120 -0.010 0.000 0.260 144 V C 1.671 177.657 176.094 -0.180 0.000 1.105 144 V CA 1.894 64.120 62.300 -0.123 0.000 1.125 144 V CB -1.243 30.480 31.823 -0.167 0.000 0.730 144 V HN 0.929 nan 8.190 nan 0.000 0.479 145 D N 2.202 122.547 120.400 -0.091 0.000 2.133 145 D HA -0.163 4.471 4.640 -0.010 0.000 0.192 145 D C 0.133 176.322 176.300 -0.184 0.000 1.001 145 D CA 2.575 56.526 54.000 -0.081 0.000 0.844 145 D CB -0.877 39.958 40.800 0.058 0.000 0.944 145 D HN 0.457 nan 8.370 nan 0.000 0.447 146 P HA -0.135 nan 4.420 nan 0.000 0.219 146 P C 1.444 178.642 177.300 -0.170 0.000 1.146 146 P CA 1.369 64.399 63.100 -0.116 0.000 0.808 146 P CB -0.226 31.434 31.700 -0.068 0.000 0.779 147 V N -4.797 114.984 119.914 -0.222 0.000 3.649 147 V HA 0.137 4.251 4.120 -0.010 0.000 0.275 147 V C 0.853 176.727 176.094 -0.367 0.000 1.281 147 V CA 0.060 62.220 62.300 -0.232 0.000 1.143 147 V CB -0.977 30.741 31.823 -0.175 0.000 0.892 147 V HN -0.010 nan 8.190 nan 0.000 0.441 148 Q N -0.468 118.942 119.800 -0.649 0.000 2.457 148 Q HA -0.189 4.145 4.340 -0.010 0.000 0.283 148 Q C -0.263 175.209 176.000 -0.879 0.000 1.234 148 Q CA 1.206 56.286 55.803 -1.205 0.000 0.877 148 Q CB -1.936 26.406 28.738 -0.660 0.000 1.250 148 Q HN 0.804 nan 8.270 nan 0.000 0.481 149 V N -1.233 118.323 119.914 -0.596 0.000 3.242 149 V HA 0.665 4.780 4.120 -0.010 0.000 0.298 149 V C -1.606 174.342 176.094 -0.243 0.000 1.352 149 V CA -0.883 61.301 62.300 -0.193 0.000 1.052 149 V CB 2.270 34.039 31.823 -0.089 0.000 1.101 149 V HN 0.204 nan 8.190 nan 0.000 0.446 150 Y N 1.638 122.019 120.300 0.135 0.000 2.602 150 Y HA 0.590 5.135 4.550 -0.009 0.000 0.330 150 Y C 0.548 176.509 175.900 0.102 0.000 1.114 150 Y CA -0.760 57.420 58.100 0.132 0.000 1.182 150 Y CB 1.293 39.863 38.460 0.184 0.000 1.305 150 Y HN 0.476 nan 8.280 nan 0.000 0.502 151 K N 2.604 123.201 120.400 0.328 0.000 2.276 151 K HA 0.101 4.415 4.320 -0.010 0.000 0.259 151 K C -2.046 174.832 176.600 0.462 0.000 1.001 151 K CA -1.317 55.126 56.287 0.261 0.000 0.927 151 K CB 0.137 32.884 32.500 0.412 0.000 0.969 151 K HN 0.367 nan 8.250 nan 0.000 0.490 152 P HA -0.026 nan 4.420 nan 0.000 0.249 152 P C -0.806 176.545 177.300 0.086 0.000 1.544 152 P CA 0.087 63.356 63.100 0.282 0.000 0.932 152 P CB 0.026 31.969 31.700 0.405 0.000 1.524 153 D N 1.214 121.619 120.400 0.008 0.000 2.450 153 D HA -0.025 4.609 4.640 -0.010 0.000 0.247 153 D C 0.847 177.077 176.300 -0.117 0.000 1.162 153 D CA 0.060 54.052 54.000 -0.014 0.000 0.879 153 D CB 0.661 41.462 40.800 0.001 0.000 1.163 153 D HN -0.147 nan 8.370 nan 0.000 0.472 154 N N 3.346 122.065 118.700 0.032 0.000 2.258 154 N HA -0.164 4.570 4.740 -0.010 0.000 0.187 154 N C 1.515 177.024 175.510 -0.002 0.000 1.012 154 N CA 0.774 53.895 53.050 0.117 0.000 0.870 154 N CB -0.060 38.603 38.487 0.293 0.000 0.977 154 N HN 0.486 nan 8.380 nan 0.000 0.434 155 R N -0.146 120.334 120.500 -0.034 0.000 2.152 155 R HA -0.017 4.317 4.340 -0.010 0.000 0.232 155 R C 1.740 177.972 176.300 -0.114 0.000 1.117 155 R CA 0.640 56.712 56.100 -0.045 0.000 0.981 155 R CB -0.111 30.157 30.300 -0.054 0.000 0.870 155 R HN 0.093 nan 8.270 nan 0.000 0.451 156 V N -0.312 119.467 119.914 -0.226 0.000 2.379 156 V HA -0.220 3.895 4.120 -0.010 0.000 0.245 156 V C 1.663 177.608 176.094 -0.249 0.000 1.044 156 V CA 1.536 63.675 62.300 -0.268 0.000 1.036 156 V CB -0.518 31.085 31.823 -0.365 0.000 0.664 156 V HN 0.218 nan 8.190 nan 0.000 0.453 157 Y N 0.967 121.107 120.300 -0.267 0.000 2.242 157 Y HA -0.142 4.402 4.550 -0.011 0.000 0.291 157 Y C 2.503 178.131 175.900 -0.454 0.000 1.137 157 Y CA 1.035 58.823 58.100 -0.520 0.000 1.181 157 Y CB -0.732 36.892 38.460 -1.393 0.000 0.989 157 Y HN 0.353 nan 8.280 nan 0.000 0.527 158 E N -0.008 120.103 120.200 -0.149 0.000 2.204 158 E HA -0.180 4.164 4.350 -0.010 0.000 0.195 158 E C 2.159 178.830 176.600 0.119 0.000 0.990 158 E CA 0.722 57.217 56.400 0.159 0.000 0.821 158 E CB -0.327 29.486 29.700 0.188 0.000 0.750 158 E HN 0.416 nan 8.360 nan 0.000 0.477 159 L N 0.369 121.621 121.223 0.048 0.000 2.017 159 L HA -0.223 4.111 4.340 -0.010 0.000 0.208 159 L C 2.409 179.316 176.870 0.062 0.000 1.073 159 L CA 1.227 56.087 54.840 0.033 0.000 0.745 159 L CB -0.283 41.770 42.059 -0.010 0.000 0.894 159 L HN 0.183 nan 8.230 nan 0.000 0.432 160 A N -0.854 122.042 122.820 0.127 0.000 1.902 160 A HA -0.271 4.043 4.320 -0.010 0.000 0.217 160 A C 2.180 179.881 177.584 0.194 0.000 1.181 160 A CA 1.801 53.928 52.037 0.150 0.000 0.623 160 A CB -0.527 18.609 19.000 0.227 0.000 0.818 160 A HN 0.518 nan 8.150 nan 0.000 0.443 161 E N -0.441 119.949 120.200 0.317 0.000 2.077 161 E HA -0.245 4.100 4.350 -0.010 0.000 0.193 161 E C 2.228 178.919 176.600 0.151 0.000 0.989 161 E CA 1.435 58.017 56.400 0.303 0.000 0.800 161 E CB -0.102 29.806 29.700 0.347 0.000 0.746 161 E HN 0.784 nan 8.360 nan 0.000 0.452 162 Q N -0.131 119.732 119.800 0.105 0.000 2.016 162 Q HA -0.104 4.230 4.340 -0.010 0.000 0.200 162 Q C 2.228 178.221 176.000 -0.013 0.000 0.978 162 Q CA 1.308 57.140 55.803 0.048 0.000 0.833 162 Q CB -0.175 28.586 28.738 0.039 0.000 0.895 162 Q HN 0.272 nan 8.270 nan 0.000 0.427 163 A N 0.867 123.646 122.820 -0.069 0.000 1.940 163 A HA -0.165 4.149 4.320 -0.010 0.000 0.219 163 A C 1.989 179.321 177.584 -0.419 0.000 1.176 163 A CA 1.218 53.109 52.037 -0.243 0.000 0.631 163 A CB -0.610 18.221 19.000 -0.281 0.000 0.814 163 A HN 0.312 nan 8.150 nan 0.000 0.446 164 L N -1.439 119.657 121.223 -0.210 0.000 2.418 164 L HA 0.116 4.451 4.340 -0.010 0.000 0.218 164 L C 1.654 178.544 176.870 0.034 0.000 1.125 164 L CA 0.546 55.336 54.840 -0.083 0.000 0.835 164 L CB -0.346 41.730 42.059 0.028 0.000 0.953 164 L HN 0.613 nan 8.230 nan 0.000 0.454 165 G N 1.121 109.940 108.800 0.031 0.000 2.246 165 G HA2 -0.276 3.678 3.960 -0.010 0.000 0.273 165 G HA3 -0.276 3.678 3.960 -0.010 0.000 0.273 165 G C -0.198 174.744 174.900 0.071 0.000 1.055 165 G CA 0.223 45.357 45.100 0.056 0.000 0.851 165 G HN 0.274 nan 8.290 nan 0.000 0.500 166 L N -1.126 120.151 121.223 0.090 0.000 2.376 166 L HA 0.560 4.894 4.340 -0.010 0.000 0.258 166 L C -0.006 176.936 176.870 0.120 0.000 1.013 166 L CA -1.297 53.603 54.840 0.101 0.000 0.822 166 L CB 1.819 43.947 42.059 0.114 0.000 1.388 166 L HN 0.148 nan 8.230 nan 0.000 0.413 167 D N 0.173 120.633 120.400 0.100 0.000 2.362 167 D HA 0.104 4.738 4.640 -0.010 0.000 0.242 167 D C 1.298 177.684 176.300 0.144 0.000 1.132 167 D CA -0.217 53.834 54.000 0.085 0.000 0.907 167 D CB 1.046 41.873 40.800 0.045 0.000 1.195 167 D HN 0.520 nan 8.370 nan 0.000 0.429 168 R N 1.185 121.751 120.500 0.110 0.000 2.139 168 R HA -0.173 4.161 4.340 -0.010 0.000 0.243 168 R C 1.569 178.015 176.300 0.244 0.000 1.145 168 R CA 1.685 57.891 56.100 0.177 0.000 0.976 168 R CB -0.908 29.227 30.300 -0.274 0.000 0.866 168 R HN 0.426 nan 8.270 nan 0.000 0.449 169 S N 0.490 116.258 115.700 0.112 0.000 2.469 169 S HA 0.053 4.517 4.470 -0.010 0.000 0.238 169 S C 1.804 176.502 174.600 0.164 0.000 0.998 169 S CA 0.642 58.913 58.200 0.119 0.000 0.957 169 S CB 0.183 63.414 63.200 0.053 0.000 0.764 169 S HN 0.516 nan 8.310 nan 0.000 0.514 170 A N 0.403 123.328 122.820 0.174 0.000 2.430 170 A HA 0.587 4.901 4.320 -0.010 0.000 0.243 170 A C 0.417 178.109 177.584 0.180 0.000 1.254 170 A CA -0.445 51.688 52.037 0.160 0.000 0.914 170 A CB -0.027 19.045 19.000 0.119 0.000 0.998 170 A HN 0.534 nan 8.150 nan 0.000 0.515 171 I N 0.797 121.518 120.570 0.253 0.000 2.389 171 I HA 0.299 4.463 4.170 -0.010 0.000 0.288 171 I C -0.859 175.359 176.117 0.169 0.000 0.999 171 I CA -0.934 60.483 61.300 0.194 0.000 1.129 171 I CB 1.939 40.085 38.000 0.243 0.000 1.288 171 I HN 0.098 nan 8.210 nan 0.000 0.444 172 L N 7.356 128.618 121.223 0.065 0.000 2.281 172 L HA 0.374 4.708 4.340 -0.010 0.000 0.285 172 L C -0.970 175.848 176.870 -0.087 0.000 1.074 172 L CA 0.208 55.094 54.840 0.078 0.000 0.817 172 L CB 0.503 42.604 42.059 0.069 0.000 1.168 172 L HN 0.374 nan 8.230 nan 0.000 0.434 173 F N 5.881 125.737 119.950 -0.158 0.000 2.404 173 F HA 0.531 5.053 4.527 -0.009 0.000 0.358 173 F C -0.534 175.221 175.800 -0.076 0.000 1.120 173 F CA -0.363 57.475 58.000 -0.269 0.000 1.144 173 F CB 0.947 39.758 39.000 -0.315 0.000 1.133 173 F HN 0.206 nan 8.300 nan 0.000 0.495 174 V N 6.170 125.774 119.914 -0.517 0.000 2.357 174 V HA 0.830 4.945 4.120 -0.010 0.000 0.284 174 V C -0.295 175.675 176.094 -0.206 0.000 1.018 174 V CA -0.505 61.684 62.300 -0.185 0.000 0.841 174 V CB 0.846 32.630 31.823 -0.065 0.000 0.991 174 V HN 0.949 nan 8.190 nan 0.000 0.437 175 A N 3.196 126.043 122.820 0.045 0.000 2.549 175 A HA 0.709 5.023 4.320 -0.010 0.000 0.297 175 A C 0.575 178.318 177.584 0.265 0.000 1.061 175 A CA 0.140 52.239 52.037 0.104 0.000 0.690 175 A CB 1.931 21.031 19.000 0.167 0.000 1.287 175 A HN 0.894 nan 8.150 nan 0.000 0.402 176 S N 0.893 116.714 115.700 0.202 0.000 2.458 176 S HA 0.023 4.487 4.470 -0.010 0.000 0.223 176 S C 0.396 175.247 174.600 0.419 0.000 1.019 176 S CA 0.373 58.715 58.200 0.236 0.000 0.937 176 S CB -0.276 63.005 63.200 0.136 0.000 0.788 176 S HN 0.604 nan 8.310 nan 0.000 0.511 177 N N 2.229 121.044 118.700 0.192 0.000 2.411 177 N HA 0.500 5.235 4.740 -0.010 0.000 0.259 177 N C 0.950 176.346 175.510 -0.191 0.000 1.103 177 N CA 0.465 53.500 53.050 -0.025 0.000 0.954 177 N CB 1.333 39.545 38.487 -0.458 0.000 1.085 177 N HN 0.389 nan 8.380 nan 0.000 0.485 178 A N 3.838 126.534 122.820 -0.207 0.000 1.978 178 A HA -0.140 4.175 4.320 -0.010 0.000 0.220 178 A C 1.866 179.083 177.584 -0.611 0.000 1.170 178 A CA 0.914 52.477 52.037 -0.790 0.000 0.636 178 A CB -0.628 17.650 19.000 -1.204 0.000 0.810 178 A HN 0.903 nan 8.150 nan 0.000 0.448 179 W N -0.294 120.870 121.300 -0.226 0.000 2.402 179 W HA -0.100 4.554 4.660 -0.009 0.000 0.286 179 W C 1.070 177.600 176.519 0.018 0.000 1.221 179 W CA 1.104 58.367 57.345 -0.136 0.000 1.257 179 W CB -0.765 28.673 29.460 -0.037 0.000 1.120 179 W HN 0.381 nan 8.180 nan 0.000 0.551 180 D N 1.590 121.598 120.400 -0.653 0.000 2.123 180 D HA -0.074 4.560 4.640 -0.010 0.000 0.200 180 D C 2.472 178.751 176.300 -0.036 0.000 0.976 180 D CA 2.347 56.078 54.000 -0.447 0.000 0.831 180 D CB -0.393 39.964 40.800 -0.738 0.000 0.974 180 D HN 0.062 nan 8.370 nan 0.000 0.469 181 A N -0.473 122.343 122.820 -0.008 0.000 1.972 181 A HA -0.137 4.177 4.320 -0.010 0.000 0.219 181 A C 2.315 179.952 177.584 0.089 0.000 1.169 181 A CA 2.107 54.233 52.037 0.148 0.000 0.635 181 A CB -0.872 18.288 19.000 0.266 0.000 0.810 181 A HN 0.305 nan 8.150 nan 0.000 0.446 182 T N -0.344 114.237 114.554 0.044 0.000 2.737 182 T HA -0.019 4.326 4.350 -0.010 0.000 0.265 182 T C 2.006 176.758 174.700 0.087 0.000 1.038 182 T CA 1.405 63.535 62.100 0.050 0.000 1.144 182 T CB -0.619 68.259 68.868 0.016 0.000 0.866 182 T HN 0.572 nan 8.240 nan 0.000 0.434 183 G N 1.237 110.129 108.800 0.152 0.000 2.421 183 G HA2 -0.076 3.878 3.960 -0.010 0.000 0.216 183 G HA3 -0.076 3.878 3.960 -0.010 0.000 0.216 183 G C 1.862 176.632 174.900 -0.218 0.000 1.171 183 G CA 0.932 46.161 45.100 0.216 0.000 0.775 183 G HN 0.570 nan 8.290 nan 0.000 0.543 184 A N 0.358 122.785 122.820 -0.656 0.000 1.940 184 A HA -0.038 4.277 4.320 -0.010 0.000 0.219 184 A C 2.476 179.900 177.584 -0.267 0.000 1.176 184 A CA 1.661 53.145 52.037 -0.920 0.000 0.631 184 A CB -0.362 17.891 19.000 -1.245 0.000 0.814 184 A HN 0.228 nan 8.150 nan 0.000 0.446 185 R N -1.586 118.821 120.500 -0.156 0.000 2.081 185 R HA -0.117 4.217 4.340 -0.010 0.000 0.235 185 R C 1.902 178.131 176.300 -0.118 0.000 1.131 185 R CA 1.545 57.570 56.100 -0.125 0.000 0.960 185 R CB -0.774 29.413 30.300 -0.188 0.000 0.856 185 R HN 0.680 nan 8.270 nan 0.000 0.436 186 Y N -0.461 119.813 120.300 -0.044 0.000 2.293 186 Y HA -0.187 4.357 4.550 -0.010 0.000 0.291 186 Y C 2.049 177.927 175.900 -0.038 0.000 1.137 186 Y CA 0.928 59.011 58.100 -0.027 0.000 1.202 186 Y CB -0.583 37.884 38.460 0.011 0.000 0.990 186 Y HN 0.012 nan 8.280 nan 0.000 0.537 187 F N -0.378 119.522 119.950 -0.082 0.000 2.102 187 F HA 0.061 4.582 4.527 -0.010 0.000 0.298 187 F C 2.071 177.708 175.800 -0.272 0.000 1.105 187 F CA 2.032 59.905 58.000 -0.210 0.000 1.239 187 F CB -0.185 38.557 39.000 -0.431 0.000 0.991 187 F HN 0.057 nan 8.300 nan 0.000 0.474 188 G N -1.921 106.739 108.800 -0.234 0.000 2.559 188 G HA2 -0.105 3.849 3.960 -0.010 0.000 0.202 188 G HA3 -0.105 3.849 3.960 -0.010 0.000 0.202 188 G C -0.114 174.720 174.900 -0.110 0.000 0.992 188 G CA -0.413 44.521 45.100 -0.276 0.000 0.764 188 G HN 0.104 nan 8.290 nan 0.000 0.525 189 F N 2.006 121.998 119.950 0.069 0.000 2.443 189 F HA 0.480 5.001 4.527 -0.009 0.000 0.353 189 F C -1.839 174.009 175.800 0.079 0.000 1.101 189 F CA -2.373 55.689 58.000 0.103 0.000 1.226 189 F CB 0.875 39.931 39.000 0.094 0.000 1.140 189 F HN -0.183 nan 8.300 nan 0.000 0.557 190 P HA 0.129 nan 4.420 nan 0.000 0.271 190 P C -0.766 176.746 177.300 0.354 0.000 1.226 190 P CA 0.073 63.331 63.100 0.263 0.000 0.765 190 P CB 0.595 32.517 31.700 0.371 0.000 0.835 191 T N 3.133 117.829 114.554 0.237 0.000 2.823 191 T HA 0.343 4.687 4.350 -0.010 0.000 0.279 191 T C -0.602 174.331 174.700 0.389 0.000 0.998 191 T CA -0.305 61.983 62.100 0.312 0.000 0.994 191 T CB 0.769 69.768 68.868 0.218 0.000 0.960 191 T HN 0.339 nan 8.240 nan 0.000 0.448 192 C N 5.451 125.005 119.300 0.425 0.000 2.301 192 C HA 0.643 5.097 4.460 -0.010 0.000 0.323 192 C C -0.817 174.399 174.990 0.377 0.000 1.265 192 C CA -0.984 58.287 59.018 0.422 0.000 1.503 192 C CB -0.976 26.939 27.740 0.292 0.000 2.195 192 C HN 0.947 nan 8.230 nan 0.000 0.477 193 W N 8.406 129.803 121.300 0.162 0.000 2.331 193 W HA 0.562 5.215 4.660 -0.011 0.000 0.306 193 W C -0.615 175.967 176.519 0.104 0.000 1.162 193 W CA -1.477 55.960 57.345 0.153 0.000 1.232 193 W CB 0.560 30.132 29.460 0.187 0.000 1.235 193 W HN 0.506 nan 8.180 nan 0.000 0.479 194 I N 6.993 127.503 120.570 -0.100 0.000 2.294 194 I HA -0.014 4.151 4.170 -0.010 0.000 0.295 194 I C 0.056 175.793 176.117 -0.634 0.000 1.098 194 I CA -0.250 60.877 61.300 -0.288 0.000 1.277 194 I CB -0.032 37.875 38.000 -0.156 0.000 1.434 194 I HN 0.400 nan 8.210 nan 0.000 0.498 195 N N 6.370 124.594 118.700 -0.794 0.000 2.816 195 N HA 0.252 4.987 4.740 -0.010 0.000 0.236 195 N C 0.981 176.233 175.510 -0.430 0.000 1.076 195 N CA -0.324 52.209 53.050 -0.862 0.000 0.902 195 N CB 0.625 38.307 38.487 -1.342 0.000 1.149 195 N HN 0.335 nan 8.380 nan 0.000 0.506 196 R N -0.149 120.162 120.500 -0.315 0.000 2.090 196 R HA 0.005 4.339 4.340 -0.010 0.000 0.228 196 R C 0.643 176.861 176.300 -0.136 0.000 1.110 196 R CA 1.525 57.492 56.100 -0.221 0.000 0.973 196 R CB 0.080 30.235 30.300 -0.242 0.000 0.869 196 R HN 0.478 nan 8.270 nan 0.000 0.440 197 T N -2.760 111.734 114.554 -0.100 0.000 3.243 197 T HA 0.317 4.661 4.350 -0.010 0.000 0.264 197 T C 0.866 175.559 174.700 -0.011 0.000 1.000 197 T CA 0.100 62.179 62.100 -0.035 0.000 0.901 197 T CB 0.980 69.853 68.868 0.010 0.000 1.083 197 T HN 0.351 nan 8.240 nan 0.000 0.559 198 G N 1.875 110.651 108.800 -0.040 0.000 2.198 198 G HA2 -0.251 3.703 3.960 -0.010 0.000 0.257 198 G HA3 -0.251 3.703 3.960 -0.010 0.000 0.257 198 G C -0.073 174.873 174.900 0.078 0.000 1.042 198 G CA -0.452 44.652 45.100 0.007 0.000 0.791 198 G HN 0.583 nan 8.290 nan 0.000 0.502 199 N N -0.690 118.079 118.700 0.114 0.000 2.424 199 N HA 0.538 5.272 4.740 -0.010 0.000 0.257 199 N C 0.738 176.504 175.510 0.426 0.000 1.250 199 N CA 0.438 53.648 53.050 0.267 0.000 0.946 199 N CB 1.531 40.244 38.487 0.377 0.000 1.175 199 N HN 0.729 nan 8.380 nan 0.000 0.477 200 V N -1.228 118.922 119.914 0.393 0.000 2.732 200 V HA 0.508 4.622 4.120 -0.010 0.000 0.310 200 V C 0.060 176.343 176.094 0.316 0.000 1.053 200 V CA -1.042 61.483 62.300 0.375 0.000 0.957 200 V CB 0.948 32.898 31.823 0.210 0.000 1.018 200 V HN 0.377 nan 8.190 nan 0.000 0.452 201 F N 2.027 121.974 119.950 -0.006 0.000 2.450 201 F HA 0.361 4.882 4.527 -0.010 0.000 0.339 201 F C 1.095 176.789 175.800 -0.177 0.000 1.146 201 F CA 0.005 57.780 58.000 -0.376 0.000 1.267 201 F CB 0.526 39.281 39.000 -0.409 0.000 1.178 201 F HN 0.653 nan 8.300 nan 0.000 0.585 202 E N 2.134 121.888 120.200 -0.744 0.000 2.418 202 E HA -0.064 4.281 4.350 -0.010 0.000 0.261 202 E C -0.408 176.093 176.600 -0.165 0.000 1.070 202 E CA 0.082 56.248 56.400 -0.390 0.000 0.931 202 E CB 0.584 30.016 29.700 -0.446 0.000 0.954 202 E HN 0.398 nan 8.360 nan 0.000 0.439 203 E N 1.735 121.896 120.200 -0.065 0.000 2.280 203 E HA 0.120 4.465 4.350 -0.010 0.000 0.279 203 E C -0.169 176.436 176.600 0.007 0.000 1.325 203 E CA 0.071 56.472 56.400 0.001 0.000 1.486 203 E CB -0.245 29.462 29.700 0.011 0.000 1.466 203 E HN 0.316 nan 8.360 nan 0.000 0.473 204 M N -0.082 119.528 119.600 0.017 0.000 2.778 204 M HA 0.264 4.738 4.480 -0.010 0.000 0.359 204 M C 0.903 177.300 176.300 0.161 0.000 1.216 204 M CA 0.064 55.406 55.300 0.070 0.000 0.935 204 M CB 0.864 33.504 32.600 0.066 0.000 1.330 204 M HN 0.465 nan 8.290 nan 0.000 0.516 205 G N 0.225 109.093 108.800 0.113 0.000 2.179 205 G HA2 -0.186 3.768 3.960 -0.010 0.000 0.260 205 G HA3 -0.186 3.768 3.960 -0.010 0.000 0.260 205 G C 0.000 174.909 174.900 0.015 0.000 0.977 205 G CA 0.036 45.204 45.100 0.114 0.000 0.641 205 G HN 0.457 nan 8.290 nan 0.000 0.533 206 Q N -0.173 119.623 119.800 -0.006 0.000 2.496 206 Q HA 0.778 5.112 4.340 -0.010 0.000 0.286 206 Q C -0.056 175.957 176.000 0.021 0.000 1.103 206 Q CA 0.310 56.050 55.803 -0.106 0.000 0.813 206 Q CB 2.115 30.694 28.738 -0.265 0.000 1.444 206 Q HN 0.733 nan 8.270 nan 0.000 0.443 207 T N -1.740 112.688 114.554 -0.209 0.000 2.993 207 T HA 0.582 4.926 4.350 -0.010 0.000 0.312 207 T C -2.726 171.645 174.700 -0.549 0.000 1.115 207 T CA -1.564 60.220 62.100 -0.526 0.000 1.027 207 T CB 2.002 70.671 68.868 -0.331 0.000 1.116 207 T HN 0.296 nan 8.240 nan 0.000 0.464 208 P HA 0.275 nan 4.420 nan 0.000 0.274 208 P C 0.001 177.108 177.300 -0.321 0.000 1.237 208 P CA -0.184 62.693 63.100 -0.372 0.000 0.793 208 P CB 0.988 32.547 31.700 -0.234 0.000 0.977 209 D N -0.017 120.181 120.400 -0.337 0.000 2.149 209 D HA -0.035 4.600 4.640 -0.010 0.000 0.201 209 D C 0.099 175.890 176.300 -0.848 0.000 0.972 209 D CA 1.569 55.132 54.000 -0.728 0.000 0.835 209 D CB 0.262 40.376 40.800 -1.145 0.000 0.966 209 D HN 0.466 nan 8.370 nan 0.000 0.476 210 W N 0.900 122.188 121.300 -0.021 0.000 3.022 210 W HA 0.384 5.040 4.660 -0.008 0.000 0.335 210 W C -0.349 176.190 176.519 0.033 0.000 1.133 210 W CA -0.645 56.692 57.345 -0.013 0.000 1.219 210 W CB 1.367 30.811 29.460 -0.026 0.000 1.409 210 W HN -0.288 nan 8.180 nan 0.000 0.507 211 E N 2.484 122.816 120.200 0.220 0.000 2.185 211 E HA 0.457 4.801 4.350 -0.010 0.000 0.261 211 E C -1.077 175.552 176.600 0.048 0.000 0.879 211 E CA -0.326 56.166 56.400 0.153 0.000 0.756 211 E CB 1.843 31.637 29.700 0.156 0.000 1.152 211 E HN 0.330 nan 8.360 nan 0.000 0.416 212 V N 1.244 121.142 119.914 -0.027 0.000 3.046 212 V HA 0.548 4.662 4.120 -0.010 0.000 0.316 212 V C 0.713 176.711 176.094 -0.161 0.000 1.104 212 V CA -0.036 62.223 62.300 -0.068 0.000 1.006 212 V CB 1.355 33.150 31.823 -0.046 0.000 1.058 212 V HN 0.735 nan 8.190 nan 0.000 0.440 213 T N -1.548 112.922 114.554 -0.141 0.000 3.060 213 T HA 0.410 4.755 4.350 -0.010 0.000 0.249 213 T C 0.640 175.228 174.700 -0.187 0.000 1.079 213 T CA 0.604 62.601 62.100 -0.173 0.000 1.013 213 T CB -0.502 68.290 68.868 -0.127 0.000 0.975 213 T HN 1.812 nan 8.240 nan 0.000 0.518 214 S N -0.725 114.879 115.700 -0.161 0.000 2.656 214 S HA 0.416 4.881 4.470 -0.010 0.000 0.265 214 S C 0.163 174.693 174.600 -0.118 0.000 1.132 214 S CA -0.949 57.147 58.200 -0.173 0.000 0.819 214 S CB 0.254 63.364 63.200 -0.149 0.000 1.119 214 S HN 0.012 nan 8.310 nan 0.000 0.476 215 L N 0.902 122.059 121.223 -0.111 0.000 2.362 215 L HA 0.006 4.340 4.340 -0.010 0.000 0.219 215 L C 2.699 179.548 176.870 -0.035 0.000 1.134 215 L CA 0.888 55.696 54.840 -0.053 0.000 0.807 215 L CB -0.689 41.326 42.059 -0.073 0.000 0.927 215 L HN 0.689 nan 8.230 nan 0.000 0.447 216 R N 0.189 120.658 120.500 -0.053 0.000 2.081 216 R HA -0.144 4.191 4.340 -0.010 0.000 0.235 216 R C 2.363 178.639 176.300 -0.039 0.000 1.131 216 R CA 1.425 57.500 56.100 -0.041 0.000 0.960 216 R CB -0.403 29.869 30.300 -0.046 0.000 0.856 216 R HN 0.301 nan 8.270 nan 0.000 0.436 217 A N 0.704 123.492 122.820 -0.054 0.000 2.067 217 A HA -0.051 4.264 4.320 -0.010 0.000 0.219 217 A C 2.292 179.817 177.584 -0.097 0.000 1.158 217 A CA 0.931 52.926 52.037 -0.070 0.000 0.661 217 A CB -0.213 18.745 19.000 -0.069 0.000 0.801 217 A HN 0.098 nan 8.150 nan 0.000 0.452 218 V N -0.560 119.320 119.914 -0.056 0.000 2.307 218 V HA -0.203 3.911 4.120 -0.010 0.000 0.245 218 V C 2.544 178.671 176.094 0.055 0.000 1.045 218 V CA 1.882 64.162 62.300 -0.035 0.000 1.024 218 V CB -0.811 31.069 31.823 0.095 0.000 0.651 218 V HN 0.356 nan 8.190 nan 0.000 0.449 219 V N 0.506 120.476 119.914 0.093 0.000 2.332 219 V HA -0.275 3.839 4.120 -0.010 0.000 0.248 219 V C 2.894 179.045 176.094 0.095 0.000 1.055 219 V CA 2.507 64.892 62.300 0.142 0.000 1.038 219 V CB -1.151 30.705 31.823 0.055 0.000 0.651 219 V HN 0.767 nan 8.190 nan 0.000 0.450 220 E N -0.492 119.701 120.200 -0.012 0.000 2.472 220 E HA -0.056 4.288 4.350 -0.010 0.000 0.200 220 E C 1.880 178.392 176.600 -0.147 0.000 1.046 220 E CA 0.892 57.259 56.400 -0.056 0.000 0.871 220 E CB -0.574 29.090 29.700 -0.061 0.000 0.806 220 E HN 0.670 nan 8.360 nan 0.000 0.533 221 L N -1.265 119.779 121.223 -0.298 0.000 2.341 221 L HA 0.219 4.553 4.340 -0.010 0.000 0.214 221 L C 0.427 176.895 176.870 -0.670 0.000 1.115 221 L CA 0.079 54.556 54.840 -0.605 0.000 0.820 221 L CB 0.062 41.499 42.059 -1.036 0.000 0.944 221 L HN 0.279 nan 8.230 nan 0.000 0.452 222 F N 0.000 119.875 119.950 -0.125 0.000 2.286 222 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 222 F CA 0.000 57.947 58.000 -0.088 0.000 1.383 222 F CB 0.000 38.951 39.000 -0.081 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574