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 3g7v_1_B DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTNAAA KCNTATCATQ RLANFLVHSS NNFGAILSS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.573 176.600 -0.045 0.000 0.988 1 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 1 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 2 I N 3.162 123.702 120.570 -0.051 0.000 2.359 2 I HA 0.235 4.405 4.170 0.000 0.000 0.294 2 I C -0.177 175.918 176.117 -0.036 0.000 0.987 2 I CA -0.622 60.647 61.300 -0.052 0.000 1.225 2 I CB 1.702 39.661 38.000 -0.068 0.000 1.366 2 I HN 0.296 nan 8.210 nan 0.000 0.466 3 E N 5.928 126.110 120.200 -0.030 0.000 2.324 3 E HA 0.065 4.416 4.350 0.000 0.000 0.271 3 E C -0.492 176.098 176.600 -0.017 0.000 1.028 3 E CA -0.281 56.107 56.400 -0.020 0.000 0.890 3 E CB 0.680 30.371 29.700 -0.015 0.000 1.004 3 E HN 0.459 nan 8.360 nan 0.000 0.431 4 E N 2.276 122.469 120.200 -0.012 0.000 2.360 4 E HA 0.194 4.544 4.350 0.000 0.000 0.269 4 E C 0.580 177.178 176.600 -0.003 0.000 1.022 4 E CA 0.537 56.933 56.400 -0.007 0.000 0.887 4 E CB 0.827 30.523 29.700 -0.006 0.000 0.990 4 E HN 0.878 nan 8.360 nan 0.000 0.426 5 G N 2.672 111.475 108.800 0.004 0.000 2.143 5 G HA2 -0.316 3.644 3.960 0.000 0.000 0.248 5 G HA3 -0.316 3.644 3.960 0.000 0.000 0.248 5 G C 0.059 174.965 174.900 0.011 0.000 0.991 5 G CA 0.828 45.933 45.100 0.008 0.000 0.689 5 G HN 0.479 nan 8.290 nan 0.000 0.522 6 K N -0.852 119.554 120.400 0.011 0.000 2.555 6 K HA 0.765 5.086 4.320 0.000 0.000 0.279 6 K C -1.314 175.280 176.600 -0.009 0.000 0.986 6 K CA -1.165 55.127 56.287 0.007 0.000 0.880 6 K CB 1.221 33.718 32.500 -0.004 0.000 1.474 6 K HN 0.170 nan 8.250 nan 0.000 0.433 7 L N 2.398 123.599 121.223 -0.036 0.000 2.385 7 L HA 0.530 4.871 4.340 0.000 0.000 0.273 7 L C -0.988 175.827 176.870 -0.092 0.000 0.990 7 L CA -1.231 53.554 54.840 -0.092 0.000 0.821 7 L CB 2.122 44.059 42.059 -0.203 0.000 1.279 7 L HN 0.313 nan 8.230 nan 0.000 0.412 8 V N 4.492 124.361 119.914 -0.075 0.000 2.459 8 V HA 0.515 4.635 4.120 0.000 0.000 0.295 8 V C -0.074 175.998 176.094 -0.036 0.000 1.029 8 V CA -0.354 61.924 62.300 -0.037 0.000 0.874 8 V CB 2.099 33.907 31.823 -0.026 0.000 0.985 8 V HN 0.504 nan 8.190 nan 0.000 0.438 9 I N 3.510 124.115 120.570 0.059 0.000 2.465 9 I HA 0.445 4.615 4.170 0.000 0.000 0.291 9 I C -1.166 175.181 176.117 0.384 0.000 1.014 9 I CA -0.425 60.973 61.300 0.164 0.000 1.093 9 I CB 2.133 40.223 38.000 0.149 0.000 1.267 9 I HN 0.509 nan 8.210 nan 0.000 0.431 10 W N 7.151 128.533 121.300 0.137 0.000 2.478 10 W HA 0.699 5.359 4.660 0.000 0.000 0.318 10 W C -0.335 176.313 176.519 0.216 0.000 1.062 10 W CA -0.979 56.440 57.345 0.124 0.000 1.210 10 W CB 1.244 30.760 29.460 0.093 0.000 1.325 10 W HN 0.215 nan 8.180 nan 0.000 0.496 11 I N 2.948 123.715 120.570 0.330 0.000 2.913 11 I HA 0.292 4.462 4.170 0.000 0.000 0.302 11 I C -0.440 175.775 176.117 0.163 0.000 1.246 11 I CA -0.886 60.547 61.300 0.221 0.000 1.010 11 I CB 1.850 39.817 38.000 -0.055 0.000 1.259 11 I HN 0.232 nan 8.210 nan 0.000 0.434 12 N N 3.121 121.898 118.700 0.129 0.000 2.508 12 N HA 0.228 4.968 4.740 0.000 0.000 0.264 12 N C 0.972 176.482 175.510 0.000 0.000 1.216 12 N CA 0.967 54.051 53.050 0.057 0.000 0.943 12 N CB 1.594 40.004 38.487 -0.129 0.000 1.113 12 N HN 0.737 nan 8.380 nan 0.000 0.447 13 G N 0.948 109.748 108.800 -0.000 0.000 2.559 13 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 13 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 13 G C 0.723 175.620 174.900 -0.004 0.000 1.126 13 G CA 0.795 45.905 45.100 0.018 0.000 0.778 13 G HN 0.812 nan 8.290 nan 0.000 0.543 14 D N -0.265 120.020 120.400 -0.190 0.000 2.355 14 D HA 0.041 4.681 4.640 0.000 0.000 0.218 14 D C 0.968 177.142 176.300 -0.210 0.000 1.004 14 D CA 0.309 54.141 54.000 -0.280 0.000 0.880 14 D CB 0.181 40.608 40.800 -0.623 0.000 0.911 14 D HN 0.007 nan 8.370 nan 0.000 0.528 15 K N 0.216 120.517 120.400 -0.165 0.000 2.177 15 K HA 0.519 4.839 4.320 0.000 0.000 0.238 15 K C 0.958 177.474 176.600 -0.140 0.000 1.015 15 K CA -0.685 55.530 56.287 -0.120 0.000 0.922 15 K CB 0.398 32.818 32.500 -0.135 0.000 1.127 15 K HN 0.022 nan 8.250 nan 0.000 0.469 16 G N 1.743 110.464 108.800 -0.131 0.000 3.197 16 G HA2 0.074 4.034 3.960 0.000 0.000 0.257 16 G HA3 0.074 4.034 3.960 0.000 0.000 0.257 16 G C 0.701 175.488 174.900 -0.189 0.000 0.835 16 G CA -0.132 44.852 45.100 -0.193 0.000 2.001 16 G HN 0.582 nan 8.290 nan 0.000 0.625 17 Y N -0.758 119.464 120.300 -0.130 0.000 2.373 17 Y HA -0.020 4.530 4.550 0.000 0.000 0.293 17 Y C 2.040 177.905 175.900 -0.057 0.000 1.129 17 Y CA 0.520 58.551 58.100 -0.116 0.000 1.226 17 Y CB -0.390 37.989 38.460 -0.134 0.000 1.000 17 Y HN 0.246 nan 8.280 nan 0.000 0.549 18 N N 1.048 119.649 118.700 -0.165 0.000 2.216 18 N HA -0.061 4.679 4.740 0.000 0.000 0.183 18 N C 2.121 177.626 175.510 -0.008 0.000 1.017 18 N CA 1.324 54.357 53.050 -0.028 0.000 0.861 18 N CB -0.732 37.690 38.487 -0.108 0.000 0.986 18 N HN 0.602 nan 8.380 nan 0.000 0.428 19 G N 1.459 110.229 108.800 -0.050 0.000 2.418 19 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 19 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 19 G C 1.578 176.495 174.900 0.028 0.000 1.158 19 G CA 0.391 45.485 45.100 -0.009 0.000 0.771 19 G HN 0.234 nan 8.290 nan 0.000 0.545 20 L N 1.345 122.581 121.223 0.022 0.000 2.083 20 L HA 0.170 4.510 4.340 0.000 0.000 0.209 20 L C 2.999 179.946 176.870 0.129 0.000 1.083 20 L CA 1.963 56.841 54.840 0.064 0.000 0.752 20 L CB -0.560 41.487 42.059 -0.019 0.000 0.899 20 L HN 0.228 nan 8.230 nan 0.000 0.433 21 A N -0.890 121.994 122.820 0.107 0.000 1.969 21 A HA -0.203 4.117 4.320 0.000 0.000 0.218 21 A C 2.128 179.781 177.584 0.115 0.000 1.169 21 A CA 1.648 53.752 52.037 0.111 0.000 0.635 21 A CB -0.526 18.543 19.000 0.115 0.000 0.810 21 A HN 0.604 nan 8.150 nan 0.000 0.445 22 E N -0.316 119.945 120.200 0.102 0.000 2.110 22 E HA -0.116 4.234 4.350 0.000 0.000 0.193 22 E C 1.908 178.594 176.600 0.144 0.000 0.988 22 E CA 1.282 57.742 56.400 0.101 0.000 0.804 22 E CB -0.247 29.496 29.700 0.071 0.000 0.745 22 E HN 0.421 nan 8.360 nan 0.000 0.458 23 V N 0.776 120.794 119.914 0.173 0.000 2.427 23 V HA -0.177 3.943 4.120 0.000 0.000 0.248 23 V C 2.347 178.678 176.094 0.394 0.000 1.051 23 V CA 1.893 64.340 62.300 0.244 0.000 1.048 23 V CB -0.982 30.955 31.823 0.190 0.000 0.666 23 V HN 0.414 nan 8.190 nan 0.000 0.456 24 G N -0.141 108.877 108.800 0.363 0.000 2.432 24 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 24 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 24 G C 1.660 176.688 174.900 0.213 0.000 1.135 24 G CA 0.674 45.929 45.100 0.259 0.000 0.767 24 G HN 0.484 nan 8.290 nan 0.000 0.550 25 K N 0.138 120.640 120.400 0.169 0.000 2.103 25 K HA -0.028 4.292 4.320 0.000 0.000 0.204 25 K C 2.402 179.085 176.600 0.139 0.000 1.052 25 K CA 1.211 57.573 56.287 0.125 0.000 0.945 25 K CB -0.060 32.499 32.500 0.097 0.000 0.722 25 K HN 0.171 nan 8.250 nan 0.000 0.443 26 K N 1.200 121.714 120.400 0.190 0.000 2.057 26 K HA -0.144 4.176 4.320 0.000 0.000 0.207 26 K C 1.790 178.518 176.600 0.214 0.000 1.049 26 K CA 1.148 57.566 56.287 0.219 0.000 0.931 26 K CB -0.483 32.186 32.500 0.281 0.000 0.714 26 K HN -0.010 nan 8.250 nan 0.000 0.440 27 F N 1.898 121.834 119.950 -0.023 0.000 2.095 27 F HA -0.162 4.365 4.527 0.000 0.000 0.298 27 F C 2.199 177.905 175.800 -0.157 0.000 1.104 27 F CA 2.217 60.012 58.000 -0.341 0.000 1.232 27 F CB -0.435 38.434 39.000 -0.219 0.000 0.987 27 F HN 0.303 nan 8.300 nan 0.000 0.475 28 E N 0.118 120.319 120.200 0.003 0.000 2.077 28 E HA -0.279 4.072 4.350 0.000 0.000 0.193 28 E C 2.363 178.914 176.600 -0.081 0.000 0.989 28 E CA 1.298 57.656 56.400 -0.071 0.000 0.800 28 E CB -0.242 29.465 29.700 0.013 0.000 0.746 28 E HN 0.410 nan 8.360 nan 0.000 0.452 29 K N 0.192 120.581 120.400 -0.018 0.000 2.057 29 K HA -0.185 4.135 4.320 0.000 0.000 0.207 29 K C 1.328 177.914 176.600 -0.023 0.000 1.049 29 K CA 1.901 58.188 56.287 -0.002 0.000 0.931 29 K CB 0.075 32.600 32.500 0.043 0.000 0.714 29 K HN 0.081 nan 8.250 nan 0.000 0.440 30 D N -0.783 119.596 120.400 -0.035 0.000 2.183 30 D HA -0.080 4.560 4.640 0.000 0.000 0.205 30 D C 1.758 177.982 176.300 -0.126 0.000 0.962 30 D CA 1.687 55.672 54.000 -0.025 0.000 0.849 30 D CB 0.219 41.087 40.800 0.112 0.000 0.978 30 D HN 0.471 nan 8.370 nan 0.000 0.488 31 T N -4.397 109.981 114.554 -0.294 0.000 2.959 31 T HA 0.373 4.723 4.350 0.000 0.000 0.254 31 T C 1.671 176.216 174.700 -0.257 0.000 1.003 31 T CA 0.776 62.665 62.100 -0.352 0.000 0.950 31 T CB 0.927 69.353 68.868 -0.738 0.000 1.090 31 T HN 0.152 nan 8.240 nan 0.000 0.503 32 G N 1.810 110.482 108.800 -0.214 0.000 2.179 32 G HA2 -0.168 3.792 3.960 0.000 0.000 0.260 32 G HA3 -0.168 3.792 3.960 0.000 0.000 0.260 32 G C -0.012 174.815 174.900 -0.121 0.000 0.977 32 G CA 0.081 45.104 45.100 -0.129 0.000 0.641 32 G HN 0.574 nan 8.290 nan 0.000 0.533 33 I N 1.496 121.951 120.570 -0.192 0.000 2.312 33 I HA 0.281 4.451 4.170 0.000 0.000 0.291 33 I C 0.848 176.971 176.117 0.010 0.000 1.031 33 I CA -0.849 60.405 61.300 -0.077 0.000 1.293 33 I CB 1.064 39.048 38.000 -0.027 0.000 1.403 33 I HN 0.182 nan 8.210 nan 0.000 0.484 34 K N 5.551 125.960 120.400 0.015 0.000 2.401 34 K HA 0.362 4.682 4.320 0.000 0.000 0.278 34 K C -1.006 175.607 176.600 0.022 0.000 1.018 34 K CA -0.218 56.082 56.287 0.022 0.000 0.981 34 K CB 0.827 33.331 32.500 0.007 0.000 0.933 34 K HN 0.408 nan 8.250 nan 0.000 0.477 35 V N 3.707 123.623 119.914 0.003 0.000 2.444 35 V HA 0.237 4.357 4.120 0.000 0.000 0.294 35 V C -0.634 175.433 176.094 -0.045 0.000 1.022 35 V CA -0.805 61.445 62.300 -0.083 0.000 0.850 35 V CB 1.844 33.549 31.823 -0.197 0.000 0.992 35 V HN 0.847 nan 8.190 nan 0.000 0.426 36 T N 4.488 119.019 114.554 -0.039 0.000 2.772 36 T HA 0.514 4.864 4.350 0.000 0.000 0.288 36 T C -0.266 174.450 174.700 0.026 0.000 0.994 36 T CA -0.340 61.764 62.100 0.006 0.000 0.951 36 T CB 1.446 70.326 68.868 0.020 0.000 0.933 36 T HN 0.337 nan 8.240 nan 0.000 0.447 37 V N 4.484 124.427 119.914 0.048 0.000 2.394 37 V HA 0.428 4.548 4.120 0.000 0.000 0.282 37 V C 0.162 176.305 176.094 0.083 0.000 1.031 37 V CA -0.620 61.731 62.300 0.084 0.000 0.881 37 V CB 1.236 33.116 31.823 0.095 0.000 0.982 37 V HN 0.841 nan 8.190 nan 0.000 0.451 38 E N 2.590 122.851 120.200 0.102 0.000 2.312 38 E HA 0.574 4.924 4.350 0.000 0.000 0.267 38 E C -1.167 175.374 176.600 -0.098 0.000 0.894 38 E CA -0.820 55.551 56.400 -0.048 0.000 0.773 38 E CB 2.113 31.787 29.700 -0.043 0.000 1.241 38 E HN 0.990 nan 8.360 nan 0.000 0.432 39 H N -0.934 117.924 119.070 -0.354 0.000 2.336 39 H HA 0.383 4.939 4.556 0.000 0.000 0.230 39 H C -2.713 172.390 175.328 -0.376 0.000 1.426 39 H CA -2.347 53.480 56.048 -0.367 0.000 1.359 39 H CB -0.381 29.067 29.762 -0.524 0.000 1.555 39 H HN 0.141 nan 8.280 nan 0.000 0.512 40 P HA 0.041 nan 4.420 nan 0.000 0.270 40 P C -0.021 177.074 177.300 -0.342 0.000 1.223 40 P CA -0.191 62.576 63.100 -0.555 0.000 0.785 40 P CB 0.900 32.053 31.700 -0.912 0.000 0.923 41 D N 1.501 121.743 120.400 -0.263 0.000 2.414 41 D HA 0.036 4.676 4.640 0.000 0.000 0.242 41 D C 0.422 176.623 176.300 -0.166 0.000 1.129 41 D CA 0.148 54.052 54.000 -0.159 0.000 0.885 41 D CB 0.161 40.888 40.800 -0.122 0.000 1.198 41 D HN 0.320 nan 8.370 nan 0.000 0.437 42 K N 0.498 120.834 120.400 -0.107 0.000 3.077 42 K HA -0.231 4.089 4.320 0.000 0.000 0.264 42 K C 1.217 177.711 176.600 -0.176 0.000 1.008 42 K CA 0.124 56.341 56.287 -0.117 0.000 0.740 42 K CB -1.485 30.961 32.500 -0.090 0.000 1.273 42 K HN 0.376 nan 8.250 nan 0.000 0.477 43 L N -0.282 120.825 121.223 -0.193 0.000 2.191 43 L HA -0.143 4.197 4.340 0.000 0.000 0.212 43 L C 2.312 179.098 176.870 -0.140 0.000 1.103 43 L CA 1.987 56.716 54.840 -0.185 0.000 0.769 43 L CB -0.432 41.553 42.059 -0.124 0.000 0.908 43 L HN 0.332 nan 8.230 nan 0.000 0.438 44 E N 0.974 120.880 120.200 -0.488 0.000 2.268 44 E HA -0.237 4.113 4.350 0.000 0.000 0.195 44 E C 1.535 178.001 176.600 -0.224 0.000 0.995 44 E CA 1.646 57.661 56.400 -0.641 0.000 0.836 44 E CB -0.377 28.384 29.700 -1.563 0.000 0.763 44 E HN 0.829 nan 8.360 nan 0.000 0.491 45 E N 0.739 120.837 120.200 -0.169 0.000 2.166 45 E HA 0.034 4.384 4.350 0.000 0.000 0.192 45 E C 2.055 178.640 176.600 -0.025 0.000 0.967 45 E CA 0.261 56.619 56.400 -0.069 0.000 0.840 45 E CB 0.124 29.781 29.700 -0.070 0.000 0.795 45 E HN 0.204 nan 8.360 nan 0.000 0.470 46 K N 0.569 120.967 120.400 -0.004 0.000 2.057 46 K HA -0.102 4.218 4.320 0.000 0.000 0.206 46 K C 1.939 178.634 176.600 0.159 0.000 1.050 46 K CA 0.865 57.191 56.287 0.064 0.000 0.935 46 K CB -0.191 32.330 32.500 0.035 0.000 0.715 46 K HN 0.013 nan 8.250 nan 0.000 0.439 47 F N 3.140 123.147 119.950 0.094 0.000 2.043 47 F HA -0.194 4.333 4.527 0.000 0.000 0.297 47 F C -1.120 174.518 175.800 -0.270 0.000 1.118 47 F CA 1.501 59.435 58.000 -0.110 0.000 1.202 47 F CB -0.958 37.824 39.000 -0.364 0.000 0.965 47 F HN 0.005 nan 8.300 nan 0.000 0.482 48 P HA -0.183 nan 4.420 nan 0.000 0.218 48 P C 1.207 178.344 177.300 -0.272 0.000 1.149 48 P CA 1.751 64.644 63.100 -0.345 0.000 0.817 48 P CB -0.267 31.395 31.700 -0.064 0.000 0.785 49 Q N -0.136 119.562 119.800 -0.170 0.000 2.124 49 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 49 Q C 2.179 178.085 176.000 -0.156 0.000 0.977 49 Q CA 1.878 57.605 55.803 -0.126 0.000 0.850 49 Q CB -0.449 28.248 28.738 -0.069 0.000 0.901 49 Q HN 0.275 nan 8.270 nan 0.000 0.429 50 V N -3.981 115.812 119.914 -0.202 0.000 2.949 50 V HA 0.276 4.396 4.120 0.000 0.000 0.245 50 V C 1.919 177.812 176.094 -0.334 0.000 1.086 50 V CA 0.899 63.077 62.300 -0.203 0.000 1.097 50 V CB -0.296 31.471 31.823 -0.093 0.000 0.762 50 V HN 0.174 nan 8.190 nan 0.000 0.470 51 A N 0.865 123.334 122.820 -0.584 0.000 2.066 51 A HA 0.263 4.583 4.320 0.000 0.000 0.218 51 A C 2.406 179.756 177.584 -0.390 0.000 1.157 51 A CA 1.684 53.336 52.037 -0.642 0.000 0.670 51 A CB -0.799 17.452 19.000 -1.249 0.000 0.804 51 A HN 0.965 nan 8.150 nan 0.000 0.453 52 A N -0.032 122.595 122.820 -0.322 0.000 1.978 52 A HA -0.101 4.219 4.320 0.000 0.000 0.220 52 A C 2.035 179.529 177.584 -0.151 0.000 1.170 52 A CA 2.164 54.079 52.037 -0.203 0.000 0.636 52 A CB -0.966 17.936 19.000 -0.162 0.000 0.810 52 A HN 0.787 nan 8.150 nan 0.000 0.448 53 T N -4.896 109.568 114.554 -0.150 0.000 3.214 53 T HA 0.473 4.823 4.350 0.000 0.000 0.264 53 T C 1.049 175.682 174.700 -0.112 0.000 1.012 53 T CA 0.819 62.852 62.100 -0.110 0.000 0.901 53 T CB 0.119 68.933 68.868 -0.090 0.000 1.070 53 T HN 1.680 nan 8.240 nan 0.000 0.561 54 G N 1.144 109.860 108.800 -0.140 0.000 2.157 54 G HA2 -0.200 3.760 3.960 0.000 0.000 0.248 54 G HA3 -0.200 3.760 3.960 0.000 0.000 0.248 54 G C -0.375 174.443 174.900 -0.136 0.000 0.979 54 G CA 0.027 45.051 45.100 -0.126 0.000 0.650 54 G HN 0.620 nan 8.290 nan 0.000 0.529 55 D N -0.394 119.906 120.400 -0.166 0.000 2.539 55 D HA 0.696 5.336 4.640 0.000 0.000 0.276 55 D C 1.051 177.201 176.300 -0.249 0.000 1.206 55 D CA 0.891 54.795 54.000 -0.159 0.000 1.081 55 D CB 0.442 41.172 40.800 -0.116 0.000 1.142 55 D HN 1.355 nan 8.370 nan 0.000 0.595 56 G N -0.725 107.924 108.800 -0.253 0.000 2.610 56 G HA2 -0.037 3.923 3.960 0.000 0.000 0.304 56 G HA3 -0.037 3.923 3.960 0.000 0.000 0.304 56 G C -2.785 171.805 174.900 -0.517 0.000 1.309 56 G CA -0.776 44.029 45.100 -0.492 0.000 0.906 56 G HN 0.489 nan 8.290 nan 0.000 0.521 57 P HA 0.343 nan 4.420 nan 0.000 0.278 57 P C 0.048 177.186 177.300 -0.270 0.000 1.266 57 P CA -0.230 62.513 63.100 -0.595 0.000 0.807 57 P CB 0.938 32.071 31.700 -0.945 0.000 1.094 58 D N -0.253 120.048 120.400 -0.166 0.000 2.149 58 D HA 0.049 4.689 4.640 0.000 0.000 0.201 58 D C 0.618 176.884 176.300 -0.057 0.000 0.972 58 D CA 1.431 55.379 54.000 -0.087 0.000 0.835 58 D CB 0.309 41.067 40.800 -0.070 0.000 0.966 58 D HN 0.337 nan 8.370 nan 0.000 0.476 59 I N 1.023 121.555 120.570 -0.063 0.000 2.533 59 I HA 0.338 4.508 4.170 0.000 0.000 0.290 59 I C -0.691 175.428 176.117 0.003 0.000 1.056 59 I CA -0.726 60.565 61.300 -0.015 0.000 1.057 59 I CB 3.179 41.215 38.000 0.060 0.000 1.240 59 I HN -0.201 nan 8.210 nan 0.000 0.423 60 I N 5.488 126.015 120.570 -0.070 0.000 2.465 60 I HA 0.487 4.657 4.170 0.000 0.000 0.291 60 I C -1.447 174.766 176.117 0.160 0.000 1.014 60 I CA -0.455 60.834 61.300 -0.018 0.000 1.093 60 I CB 1.323 38.964 38.000 -0.599 0.000 1.267 60 I HN 0.329 nan 8.210 nan 0.000 0.431 61 F N 7.845 127.954 119.950 0.265 0.000 2.420 61 F HA 0.524 5.051 4.527 0.000 0.000 0.342 61 F C -0.352 175.736 175.800 0.481 0.000 1.113 61 F CA -0.089 58.115 58.000 0.340 0.000 1.059 61 F CB 1.198 40.332 39.000 0.222 0.000 1.128 61 F HN 0.444 nan 8.300 nan 0.000 0.475 62 W N 1.914 123.483 121.300 0.449 0.000 3.059 62 W HA 0.617 5.277 4.660 0.000 0.000 0.329 62 W C -1.216 175.503 176.519 0.334 0.000 1.246 62 W CA -1.329 56.196 57.345 0.299 0.000 1.190 62 W CB 1.545 31.101 29.460 0.160 0.000 1.423 62 W HN 0.649 nan 8.180 nan 0.000 0.571 63 A N 2.444 125.114 122.820 -0.249 0.000 2.507 63 A HA -0.036 4.284 4.320 0.000 0.000 0.235 63 A C 1.391 179.166 177.584 0.318 0.000 1.070 63 A CA 1.051 53.077 52.037 -0.018 0.000 0.768 63 A CB -0.164 18.686 19.000 -0.251 0.000 1.011 63 A HN 0.784 nan 8.150 nan 0.000 0.502 64 H N 1.184 120.373 119.070 0.197 0.000 2.521 64 H HA -0.138 4.418 4.556 0.000 0.000 0.286 64 H C 1.085 176.579 175.328 0.277 0.000 1.034 64 H CA 1.372 57.544 56.048 0.206 0.000 1.278 64 H CB -0.406 29.366 29.762 0.018 0.000 1.386 64 H HN 0.840 nan 8.280 nan 0.000 0.567 65 D N 1.558 121.678 120.400 -0.467 0.000 2.182 65 D HA -0.196 4.444 4.640 0.000 0.000 0.201 65 D C 1.812 178.059 176.300 -0.089 0.000 0.986 65 D CA 0.623 54.445 54.000 -0.296 0.000 0.847 65 D CB -0.318 40.367 40.800 -0.191 0.000 0.942 65 D HN 0.280 nan 8.370 nan 0.000 0.467 66 R N -0.644 119.825 120.500 -0.053 0.000 2.236 66 R HA 0.061 4.401 4.340 0.000 0.000 0.208 66 R C 2.057 177.853 176.300 -0.841 0.000 1.036 66 R CA 0.050 55.869 56.100 -0.468 0.000 1.001 66 R CB -0.543 29.350 30.300 -0.679 0.000 0.896 66 R HN 0.281 nan 8.270 nan 0.000 0.464 67 F N 0.272 119.976 119.950 -0.409 0.000 2.325 67 F HA 0.004 4.531 4.527 0.000 0.000 0.299 67 F C 2.480 178.077 175.800 -0.339 0.000 1.090 67 F CA 1.174 58.998 58.000 -0.293 0.000 1.392 67 F CB -0.632 38.345 39.000 -0.037 0.000 1.053 67 F HN 0.110 nan 8.300 nan 0.000 0.521 68 G N -0.040 108.615 108.800 -0.241 0.000 2.421 68 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 68 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 68 G C 2.086 176.564 174.900 -0.705 0.000 1.171 68 G CA 0.863 45.569 45.100 -0.657 0.000 0.775 68 G HN 0.477 nan 8.290 nan 0.000 0.543 69 G N -0.041 108.511 108.800 -0.415 0.000 2.440 69 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 69 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 69 G C 1.646 176.473 174.900 -0.123 0.000 1.154 69 G CA 1.147 46.089 45.100 -0.265 0.000 0.767 69 G HN 0.400 nan 8.290 nan 0.000 0.552 70 Y N 1.252 121.450 120.300 -0.170 0.000 2.181 70 Y HA 0.097 4.647 4.550 0.000 0.000 0.288 70 Y C 3.108 178.965 175.900 -0.072 0.000 1.146 70 Y CA 0.057 58.109 58.100 -0.080 0.000 1.164 70 Y CB -1.198 37.227 38.460 -0.057 0.000 0.982 70 Y HN 0.271 nan 8.280 nan 0.000 0.515 71 A N -0.081 122.733 122.820 -0.009 0.000 1.902 71 A HA -0.267 4.053 4.320 0.000 0.000 0.217 71 A C 2.286 179.858 177.584 -0.020 0.000 1.181 71 A CA 1.779 53.798 52.037 -0.030 0.000 0.623 71 A CB -0.906 18.026 19.000 -0.113 0.000 0.818 71 A HN 0.518 nan 8.150 nan 0.000 0.443 72 Q N -0.174 119.538 119.800 -0.146 0.000 2.181 72 Q HA -0.136 4.204 4.340 0.000 0.000 0.205 72 Q C 1.570 177.594 176.000 0.040 0.000 0.980 72 Q CA 1.702 57.524 55.803 0.032 0.000 0.862 72 Q CB -0.117 28.631 28.738 0.015 0.000 0.905 72 Q HN 0.578 nan 8.270 nan 0.000 0.429 73 S N -0.915 114.798 115.700 0.022 0.000 2.603 73 S HA 0.155 4.625 4.470 0.000 0.000 0.220 73 S C 0.843 175.450 174.600 0.012 0.000 0.967 73 S CA 0.534 58.745 58.200 0.017 0.000 0.920 73 S CB 0.483 63.691 63.200 0.014 0.000 0.773 73 S HN 0.691 nan 8.310 nan 0.000 0.529 74 G N 1.381 110.202 108.800 0.036 0.000 2.160 74 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 74 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 74 G C 0.458 175.372 174.900 0.023 0.000 1.022 74 G CA 0.298 45.417 45.100 0.033 0.000 0.741 74 G HN 0.528 nan 8.290 nan 0.000 0.508 75 L N -1.136 120.115 121.223 0.046 0.000 2.554 75 L HA 0.416 4.756 4.340 0.000 0.000 0.225 75 L C 1.165 178.115 176.870 0.134 0.000 1.104 75 L CA 0.311 55.168 54.840 0.028 0.000 0.866 75 L CB 0.080 42.132 42.059 -0.011 0.000 1.047 75 L HN 0.202 nan 8.230 nan 0.000 0.468 76 L N 0.104 121.417 121.223 0.150 0.000 2.346 76 L HA 0.612 4.952 4.340 0.000 0.000 0.276 76 L C 0.147 177.088 176.870 0.118 0.000 1.006 76 L CA -0.630 54.312 54.840 0.169 0.000 0.817 76 L CB 1.944 44.138 42.059 0.226 0.000 1.272 76 L HN -0.106 nan 8.230 nan 0.000 0.421 77 A N 2.101 124.983 122.820 0.103 0.000 2.388 77 A HA 0.216 4.536 4.320 0.000 0.000 0.257 77 A C 0.035 177.664 177.584 0.075 0.000 1.095 77 A CA -0.261 51.823 52.037 0.077 0.000 0.791 77 A CB 0.369 19.410 19.000 0.069 0.000 1.029 77 A HN 0.794 nan 8.150 nan 0.000 0.489 78 E N 1.617 121.851 120.200 0.058 0.000 2.376 78 E HA 0.304 4.654 4.350 0.000 0.000 0.266 78 E C -0.192 176.418 176.600 0.016 0.000 1.009 78 E CA -0.269 56.154 56.400 0.039 0.000 0.902 78 E CB 0.262 29.981 29.700 0.031 0.000 0.972 78 E HN 0.569 nan 8.360 nan 0.000 0.439 79 I N 1.605 122.159 120.570 -0.027 0.000 2.499 79 I HA 0.379 4.549 4.170 0.000 0.000 0.296 79 I C 0.093 176.159 176.117 -0.085 0.000 0.992 79 I CA -0.569 60.688 61.300 -0.071 0.000 1.297 79 I CB 1.837 39.679 38.000 -0.262 0.000 1.410 79 I HN 0.433 nan 8.210 nan 0.000 0.507 80 T N 1.786 116.316 114.554 -0.040 0.000 3.532 80 T HA 0.446 4.796 4.350 0.000 0.000 0.241 80 T C -2.338 172.352 174.700 -0.018 0.000 1.238 80 T CA -1.314 60.763 62.100 -0.039 0.000 1.405 80 T CB -0.305 68.559 68.868 -0.007 0.000 0.971 80 T HN 0.574 nan 8.240 nan 0.000 0.640 81 P HA 0.222 nan 4.420 nan 0.000 0.271 81 P C -0.178 177.134 177.300 0.019 0.000 1.216 81 P CA 0.017 63.149 63.100 0.054 0.000 0.776 81 P CB 0.868 32.677 31.700 0.183 0.000 0.881 82 D N 2.301 122.749 120.400 0.081 0.000 2.377 82 D HA 0.028 4.668 4.640 0.000 0.000 0.245 82 D C 1.052 177.386 176.300 0.057 0.000 1.196 82 D CA -0.397 53.633 54.000 0.050 0.000 0.962 82 D CB 0.847 41.681 40.800 0.058 0.000 1.127 82 D HN 0.051 nan 8.370 nan 0.000 0.471 83 K N 0.781 121.185 120.400 0.008 0.000 2.074 83 K HA -0.164 4.156 4.320 0.000 0.000 0.209 83 K C 1.875 178.490 176.600 0.024 0.000 1.048 83 K CA 1.639 57.916 56.287 -0.016 0.000 0.926 83 K CB -0.936 31.553 32.500 -0.019 0.000 0.713 83 K HN 0.621 nan 8.250 nan 0.000 0.444 84 A N 0.008 122.864 122.820 0.061 0.000 1.940 84 A HA -0.182 4.138 4.320 0.000 0.000 0.219 84 A C 2.133 179.783 177.584 0.109 0.000 1.176 84 A CA 1.438 53.519 52.037 0.072 0.000 0.631 84 A CB -0.660 18.388 19.000 0.080 0.000 0.814 84 A HN 0.392 nan 8.150 nan 0.000 0.446 85 F N 0.355 120.340 119.950 0.058 0.000 2.187 85 F HA -0.076 4.451 4.527 0.000 0.000 0.295 85 F C 2.464 178.393 175.800 0.215 0.000 1.091 85 F CA 1.780 59.858 58.000 0.129 0.000 1.308 85 F CB -0.334 38.765 39.000 0.165 0.000 1.030 85 F HN 0.282 nan 8.300 nan 0.000 0.487 86 Q N -0.000 119.880 119.800 0.134 0.000 2.135 86 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 86 Q C 1.591 177.690 176.000 0.164 0.000 0.981 86 Q CA 1.736 57.572 55.803 0.056 0.000 0.856 86 Q CB -0.344 28.158 28.738 -0.392 0.000 0.902 86 Q HN 0.366 nan 8.270 nan 0.000 0.425 87 D N 0.466 120.879 120.400 0.021 0.000 2.309 87 D HA -0.118 4.522 4.640 0.000 0.000 0.212 87 D C 1.222 177.486 176.300 -0.061 0.000 0.968 87 D CA 1.040 55.041 54.000 0.001 0.000 0.882 87 D CB 0.008 40.800 40.800 -0.014 0.000 0.918 87 D HN 0.229 nan 8.370 nan 0.000 0.503 88 K N -0.404 119.906 120.400 -0.150 0.000 2.366 88 K HA 0.085 4.405 4.320 0.000 0.000 0.198 88 K C 0.664 177.092 176.600 -0.287 0.000 1.044 88 K CA 0.388 56.526 56.287 -0.249 0.000 0.973 88 K CB 0.515 32.784 32.500 -0.385 0.000 0.767 88 K HN 0.143 nan 8.250 nan 0.000 0.475 89 L N 0.551 121.658 121.223 -0.194 0.000 2.330 89 L HA 0.335 4.675 4.340 0.000 0.000 0.271 89 L C -0.302 176.467 176.870 -0.168 0.000 1.013 89 L CA -1.372 53.305 54.840 -0.271 0.000 0.816 89 L CB 0.651 42.446 42.059 -0.440 0.000 1.287 89 L HN -0.079 nan 8.230 nan 0.000 0.435 90 Y N 1.594 121.864 120.300 -0.050 0.000 2.620 90 Y HA 0.018 4.568 4.550 0.000 0.000 0.330 90 Y C -1.398 174.573 175.900 0.119 0.000 1.186 90 Y CA -1.104 57.016 58.100 0.034 0.000 1.467 90 Y CB -0.054 38.416 38.460 0.016 0.000 1.262 90 Y HN 0.430 nan 8.280 nan 0.000 0.550 91 P HA -0.251 nan 4.420 nan 0.000 0.216 91 P C 1.686 179.179 177.300 0.322 0.000 1.153 91 P CA 1.465 64.783 63.100 0.364 0.000 0.858 91 P CB -0.074 31.786 31.700 0.266 0.000 0.789 92 F N 0.997 121.052 119.950 0.175 0.000 2.120 92 F HA -0.277 4.250 4.527 0.000 0.000 0.300 92 F C 2.158 178.011 175.800 0.089 0.000 1.095 92 F CA 2.449 60.529 58.000 0.133 0.000 1.249 92 F CB -1.088 37.991 39.000 0.132 0.000 0.995 92 F HN -0.018 nan 8.300 nan 0.000 0.480 93 T N -2.840 111.828 114.554 0.191 0.000 2.821 93 T HA -0.263 4.087 4.350 0.000 0.000 0.267 93 T C 1.800 176.408 174.700 -0.152 0.000 1.046 93 T CA 1.409 63.496 62.100 -0.023 0.000 1.139 93 T CB -1.298 67.552 68.868 -0.030 0.000 0.871 93 T HN 0.576 nan 8.240 nan 0.000 0.454 94 W N 2.028 123.318 121.300 -0.017 0.000 2.388 94 W HA 0.032 4.692 4.660 0.000 0.000 0.294 94 W C 2.144 178.601 176.519 -0.104 0.000 1.212 94 W CA 0.355 57.671 57.345 -0.049 0.000 1.271 94 W CB -0.113 29.337 29.460 -0.016 0.000 1.126 94 W HN 0.230 nan 8.180 nan 0.000 0.535 95 D N -0.043 120.402 120.400 0.075 0.000 2.219 95 D HA -0.113 4.527 4.640 0.000 0.000 0.205 95 D C 2.079 178.282 176.300 -0.162 0.000 0.970 95 D CA 1.460 55.430 54.000 -0.049 0.000 0.851 95 D CB -0.574 40.160 40.800 -0.110 0.000 0.943 95 D HN 0.159 nan 8.370 nan 0.000 0.488 96 A N 0.503 123.140 122.820 -0.305 0.000 2.167 96 A HA 0.012 4.332 4.320 0.000 0.000 0.214 96 A C 1.774 179.266 177.584 -0.153 0.000 1.151 96 A CA 0.590 52.402 52.037 -0.374 0.000 0.735 96 A CB -0.009 18.596 19.000 -0.657 0.000 0.802 96 A HN 0.199 nan 8.150 nan 0.000 0.467 97 V N -3.245 116.634 119.914 -0.058 0.000 3.006 97 V HA 0.396 4.516 4.120 0.000 0.000 0.357 97 V C -0.052 176.085 176.094 0.072 0.000 1.377 97 V CA -0.793 61.505 62.300 -0.004 0.000 1.198 97 V CB -0.605 31.179 31.823 -0.065 0.000 1.216 97 V HN 0.277 nan 8.190 nan 0.000 0.520 98 R N 1.066 121.622 120.500 0.092 0.000 2.368 98 R HA 0.556 4.896 4.340 0.000 0.000 0.302 98 R C -1.621 174.798 176.300 0.198 0.000 1.002 98 R CA -0.431 55.737 56.100 0.114 0.000 0.929 98 R CB 2.060 32.403 30.300 0.072 0.000 1.073 98 R HN 0.530 nan 8.270 nan 0.000 0.464 99 Y N 2.260 122.593 120.300 0.054 0.000 2.386 99 Y HA 0.129 4.679 4.550 0.000 0.000 0.334 99 Y C -0.335 175.593 175.900 0.048 0.000 1.002 99 Y CA -0.925 57.211 58.100 0.061 0.000 1.068 99 Y CB 1.225 39.731 38.460 0.077 0.000 1.203 99 Y HN 0.697 nan 8.280 nan 0.000 0.443 100 N N 3.964 122.296 118.700 -0.613 0.000 2.710 100 N HA -0.209 4.531 4.740 0.000 0.000 0.249 100 N C 0.986 176.420 175.510 -0.126 0.000 1.059 100 N CA 1.910 54.743 53.050 -0.362 0.000 0.720 100 N CB -1.129 37.172 38.487 -0.311 0.000 0.983 100 N HN 1.402 nan 8.380 nan 0.000 0.544 101 G N -1.859 106.894 108.800 -0.078 0.000 2.212 101 G HA2 -0.382 3.578 3.960 0.000 0.000 0.266 101 G HA3 -0.382 3.578 3.960 0.000 0.000 0.266 101 G C 0.100 174.999 174.900 -0.000 0.000 0.978 101 G CA 1.012 46.097 45.100 -0.024 0.000 0.632 101 G HN 0.554 nan 8.290 nan 0.000 0.537 102 K N 0.022 120.436 120.400 0.023 0.000 2.123 102 K HA 0.654 4.974 4.320 0.000 0.000 0.259 102 K C 0.377 177.008 176.600 0.052 0.000 0.960 102 K CA -0.882 55.424 56.287 0.033 0.000 0.872 102 K CB 1.638 34.170 32.500 0.054 0.000 1.079 102 K HN 0.137 nan 8.250 nan 0.000 0.440 103 L N 3.985 125.215 121.223 0.013 0.000 2.418 103 L HA 0.067 4.407 4.340 0.000 0.000 0.274 103 L C 0.756 177.639 176.870 0.021 0.000 1.135 103 L CA -0.110 54.740 54.840 0.016 0.000 0.870 103 L CB 0.143 42.173 42.059 -0.047 0.000 1.154 103 L HN 0.668 nan 8.230 nan 0.000 0.462 104 I N 0.396 120.995 120.570 0.048 0.000 4.081 104 I HA 0.659 4.829 4.170 0.000 0.000 0.333 104 I C 0.286 176.410 176.117 0.012 0.000 1.413 104 I CA -0.412 60.931 61.300 0.073 0.000 1.110 104 I CB 0.218 38.318 38.000 0.167 0.000 1.082 104 I HN 0.416 nan 8.210 nan 0.000 0.402 105 A N -0.394 122.365 122.820 -0.103 0.000 2.597 105 A HA 0.692 5.012 4.320 0.000 0.000 0.292 105 A C -1.981 175.484 177.584 -0.198 0.000 1.057 105 A CA -0.566 51.348 52.037 -0.204 0.000 0.674 105 A CB 0.314 18.960 19.000 -0.589 0.000 1.278 105 A HN 0.100 nan 8.150 nan 0.000 0.416 106 Y N 1.468 121.711 120.300 -0.095 0.000 2.327 106 Y HA 0.458 5.008 4.550 0.000 0.000 0.336 106 Y C -1.913 173.848 175.900 -0.231 0.000 1.035 106 Y CA -1.682 56.370 58.100 -0.080 0.000 1.165 106 Y CB 1.137 39.583 38.460 -0.023 0.000 1.181 106 Y HN 0.423 nan 8.280 nan 0.000 0.494 107 P HA 0.109 nan 4.420 nan 0.000 0.279 107 P C -0.055 177.180 177.300 -0.108 0.000 1.239 107 P CA 0.044 63.017 63.100 -0.211 0.000 0.789 107 P CB 1.652 33.147 31.700 -0.342 0.000 0.933 108 I N 0.750 121.317 120.570 -0.006 0.000 3.443 108 I HA 0.371 4.541 4.170 0.000 0.000 0.277 108 I C 1.035 177.203 176.117 0.086 0.000 1.169 108 I CA 0.213 61.557 61.300 0.075 0.000 1.419 108 I CB -0.763 37.349 38.000 0.186 0.000 1.331 108 I HN 0.372 nan 8.210 nan 0.000 0.458 109 A N 0.367 123.244 122.820 0.095 0.000 2.597 109 A HA 0.637 4.957 4.320 0.000 0.000 0.292 109 A C -1.421 176.242 177.584 0.132 0.000 1.057 109 A CA -0.384 51.722 52.037 0.114 0.000 0.674 109 A CB 1.269 20.344 19.000 0.124 0.000 1.278 109 A HN -0.185 nan 8.150 nan 0.000 0.416 110 V N 1.545 121.544 119.914 0.140 0.000 2.394 110 V HA 0.475 4.595 4.120 0.000 0.000 0.282 110 V C -0.130 176.072 176.094 0.179 0.000 1.031 110 V CA -0.201 62.211 62.300 0.187 0.000 0.881 110 V CB 1.221 33.162 31.823 0.197 0.000 0.982 110 V HN 0.858 nan 8.190 nan 0.000 0.451 111 E N 3.088 123.423 120.200 0.225 0.000 2.199 111 E HA 0.824 5.174 4.350 0.000 0.000 0.269 111 E C -0.591 176.163 176.600 0.258 0.000 0.899 111 E CA -0.622 55.924 56.400 0.243 0.000 0.772 111 E CB 2.404 32.315 29.700 0.352 0.000 1.155 111 E HN 0.824 nan 8.360 nan 0.000 0.408 112 A N 2.824 125.754 122.820 0.182 0.000 2.572 112 A HA 0.528 4.848 4.320 0.000 0.000 0.295 112 A C -1.162 176.460 177.584 0.064 0.000 1.072 112 A CA -0.737 51.396 52.037 0.159 0.000 0.691 112 A CB 0.917 20.000 19.000 0.138 0.000 1.291 112 A HN 0.553 nan 8.150 nan 0.000 0.404 113 L N 1.379 122.612 121.223 0.017 0.000 2.417 113 L HA 0.494 4.834 4.340 0.000 0.000 0.268 113 L C 0.484 177.354 176.870 -0.001 0.000 1.158 113 L CA 0.052 54.870 54.840 -0.035 0.000 0.819 113 L CB 1.338 43.333 42.059 -0.107 0.000 1.112 113 L HN 0.743 nan 8.230 nan 0.000 0.458 114 S N 1.707 117.414 115.700 0.012 0.000 2.667 114 S HA 0.531 5.001 4.470 0.000 0.000 0.292 114 S C -1.008 173.592 174.600 -0.000 0.000 1.126 114 S CA -0.652 57.567 58.200 0.033 0.000 0.881 114 S CB 2.020 65.284 63.200 0.108 0.000 1.132 114 S HN 0.356 nan 8.310 nan 0.000 0.492 115 L N 2.315 123.526 121.223 -0.020 0.000 2.313 115 L HA 0.519 4.859 4.340 0.000 0.000 0.282 115 L C -1.209 175.688 176.870 0.045 0.000 1.092 115 L CA 0.293 55.105 54.840 -0.047 0.000 0.831 115 L CB -0.333 41.659 42.059 -0.112 0.000 1.159 115 L HN 0.513 nan 8.230 nan 0.000 0.442 116 I N 6.700 127.261 120.570 -0.015 0.000 2.354 116 I HA 0.354 4.524 4.170 0.000 0.000 0.292 116 I C -0.955 175.173 176.117 0.018 0.000 0.989 116 I CA -0.741 60.535 61.300 -0.040 0.000 1.188 116 I CB 1.059 38.879 38.000 -0.301 0.000 1.342 116 I HN 0.615 nan 8.210 nan 0.000 0.457 117 Y N 4.424 124.764 120.300 0.065 0.000 2.553 117 Y HA 0.506 5.056 4.550 0.000 0.000 0.347 117 Y C -0.792 175.358 175.900 0.417 0.000 1.019 117 Y CA -1.652 56.595 58.100 0.245 0.000 1.032 117 Y CB 0.875 39.395 38.460 0.099 0.000 1.284 117 Y HN 0.444 nan 8.280 nan 0.000 0.466 118 N N 2.949 121.878 118.700 0.382 0.000 2.415 118 N HA 0.128 4.868 4.740 0.000 0.000 0.246 118 N C 0.165 175.703 175.510 0.045 0.000 1.078 118 N CA -0.011 53.093 53.050 0.091 0.000 0.942 118 N CB 0.908 39.355 38.487 -0.067 0.000 1.140 118 N HN 0.902 nan 8.380 nan 0.000 0.501 119 K N 1.803 122.139 120.400 -0.107 0.000 2.280 119 K HA -0.091 4.229 4.320 0.000 0.000 0.202 119 K C 0.326 176.939 176.600 0.021 0.000 1.047 119 K CA 0.981 57.246 56.287 -0.035 0.000 0.942 119 K CB 0.391 32.812 32.500 -0.132 0.000 0.739 119 K HN 0.514 nan 8.250 nan 0.000 0.457 120 D N 0.673 121.068 120.400 -0.008 0.000 2.162 120 D HA -0.052 4.588 4.640 0.000 0.000 0.203 120 D C 1.844 178.150 176.300 0.010 0.000 0.967 120 D CA 0.852 54.849 54.000 -0.006 0.000 0.840 120 D CB 0.100 40.883 40.800 -0.028 0.000 0.972 120 D HN 0.140 nan 8.370 nan 0.000 0.482 121 L N -0.517 120.717 121.223 0.018 0.000 2.209 121 L HA 0.055 4.395 4.340 0.000 0.000 0.207 121 L C 0.484 177.390 176.870 0.061 0.000 1.094 121 L CA 0.374 55.231 54.840 0.030 0.000 0.790 121 L CB 0.419 42.491 42.059 0.022 0.000 0.932 121 L HN -0.035 nan 8.230 nan 0.000 0.447 122 L N -0.208 121.081 121.223 0.110 0.000 2.470 122 L HA 0.347 4.687 4.340 0.000 0.000 0.256 122 L C -2.092 174.897 176.870 0.198 0.000 1.357 122 L CA -1.306 53.616 54.840 0.137 0.000 0.902 122 L CB 0.914 43.076 42.059 0.172 0.000 1.121 122 L HN -0.239 nan 8.230 nan 0.000 0.507 123 P HA -0.024 nan 4.420 nan 0.000 0.218 123 P C -0.314 177.055 177.300 0.114 0.000 1.149 123 P CA 1.169 64.350 63.100 0.134 0.000 0.817 123 P CB 0.223 31.960 31.700 0.061 0.000 0.785 124 N N 0.124 118.839 118.700 0.025 0.000 2.706 124 N HA 0.215 4.955 4.740 0.000 0.000 0.240 124 N C -2.543 172.883 175.510 -0.141 0.000 1.039 124 N CA -1.437 51.576 53.050 -0.061 0.000 0.888 124 N CB 0.706 39.167 38.487 -0.043 0.000 1.128 124 N HN 0.162 nan 8.380 nan 0.000 0.512 125 P HA 0.227 nan 4.420 nan 0.000 0.272 125 P C -2.567 174.573 177.300 -0.266 0.000 1.223 125 P CA -0.877 61.987 63.100 -0.392 0.000 0.784 125 P CB -0.004 31.164 31.700 -0.887 0.000 0.923 126 P HA 0.193 nan 4.420 nan 0.000 0.276 126 P C 0.303 177.487 177.300 -0.194 0.000 1.235 126 P CA -0.106 62.893 63.100 -0.169 0.000 0.772 126 P CB 1.007 32.620 31.700 -0.145 0.000 0.871 127 K N 0.493 120.807 120.400 -0.143 0.000 2.296 127 K HA 0.032 4.352 4.320 0.000 0.000 0.200 127 K C 1.105 177.634 176.600 -0.117 0.000 1.048 127 K CA 0.904 57.114 56.287 -0.129 0.000 0.966 127 K CB 0.028 32.475 32.500 -0.089 0.000 0.754 127 K HN 0.638 nan 8.250 nan 0.000 0.466 128 T N -4.166 110.327 114.554 -0.102 0.000 2.907 128 T HA 0.194 4.544 4.350 0.000 0.000 0.292 128 T C 0.163 174.829 174.700 -0.058 0.000 1.043 128 T CA -0.947 61.124 62.100 -0.047 0.000 1.003 128 T CB 1.072 69.944 68.868 0.007 0.000 1.084 128 T HN 0.172 nan 8.240 nan 0.000 0.483 129 W N 0.702 121.962 121.300 -0.066 0.000 2.402 129 W HA 0.090 4.750 4.660 0.000 0.000 0.286 129 W C 2.154 178.673 176.519 0.000 0.000 1.221 129 W CA 0.786 58.069 57.345 -0.103 0.000 1.257 129 W CB -0.183 29.042 29.460 -0.392 0.000 1.120 129 W HN 0.824 nan 8.180 nan 0.000 0.551 130 E N 0.254 120.575 120.200 0.202 0.000 2.160 130 E HA -0.236 4.114 4.350 0.000 0.000 0.195 130 E C 1.847 178.604 176.600 0.262 0.000 0.991 130 E CA 1.730 58.304 56.400 0.290 0.000 0.810 130 E CB -0.425 29.374 29.700 0.164 0.000 0.742 130 E HN 0.499 nan 8.360 nan 0.000 0.466 131 E N 0.232 120.520 120.200 0.147 0.000 2.489 131 E HA -0.017 4.333 4.350 0.000 0.000 0.193 131 E C 1.659 178.296 176.600 0.062 0.000 1.057 131 E CA 0.121 56.569 56.400 0.080 0.000 0.866 131 E CB -0.058 29.657 29.700 0.025 0.000 0.916 131 E HN 0.291 nan 8.360 nan 0.000 0.500 132 I N 1.593 122.235 120.570 0.120 0.000 2.252 132 I HA -0.130 4.040 4.170 0.000 0.000 0.245 132 I C -0.548 175.534 176.117 -0.058 0.000 1.102 132 I CA 0.745 62.085 61.300 0.068 0.000 1.385 132 I CB -1.060 37.035 38.000 0.159 0.000 1.064 132 I HN 0.096 nan 8.210 nan 0.000 0.414 133 P HA -0.182 nan 4.420 nan 0.000 0.215 133 P C 1.481 178.543 177.300 -0.395 0.000 1.153 133 P CA 1.824 64.594 63.100 -0.550 0.000 0.853 133 P CB -0.004 31.546 31.700 -0.251 0.000 0.788 134 A N -0.952 121.794 122.820 -0.122 0.000 1.930 134 A HA -0.148 4.172 4.320 0.000 0.000 0.217 134 A C 2.120 179.680 177.584 -0.039 0.000 1.175 134 A CA 1.211 53.221 52.037 -0.045 0.000 0.627 134 A CB -1.613 17.387 19.000 -0.000 0.000 0.815 134 A HN 0.128 nan 8.150 nan 0.000 0.443 135 L N 0.309 121.506 121.223 -0.044 0.000 2.046 135 L HA -0.158 4.182 4.340 0.000 0.000 0.208 135 L C 1.910 178.771 176.870 -0.015 0.000 1.077 135 L CA 2.647 57.474 54.840 -0.021 0.000 0.747 135 L CB -0.608 41.441 42.059 -0.017 0.000 0.896 135 L HN 0.515 nan 8.230 nan 0.000 0.432 136 D N -0.989 119.377 120.400 -0.056 0.000 2.144 136 D HA -0.236 4.404 4.640 0.000 0.000 0.200 136 D C 2.261 178.602 176.300 0.068 0.000 0.978 136 D CA 1.214 55.219 54.000 0.008 0.000 0.833 136 D CB -0.015 40.786 40.800 0.001 0.000 0.961 136 D HN 0.289 nan 8.370 nan 0.000 0.470 137 K N 0.318 120.750 120.400 0.052 0.000 2.009 137 K HA -0.211 4.109 4.320 0.000 0.000 0.210 137 K C 1.999 178.633 176.600 0.057 0.000 1.049 137 K CA 1.526 57.871 56.287 0.096 0.000 0.929 137 K CB -0.050 32.506 32.500 0.093 0.000 0.714 137 K HN 0.183 nan 8.250 nan 0.000 0.440 138 E N 0.535 120.756 120.200 0.035 0.000 2.070 138 E HA -0.220 4.130 4.350 0.000 0.000 0.197 138 E C 2.144 178.762 176.600 0.030 0.000 1.004 138 E CA 1.563 57.979 56.400 0.028 0.000 0.805 138 E CB -0.112 29.599 29.700 0.019 0.000 0.744 138 E HN 0.309 nan 8.360 nan 0.000 0.451 139 L N 0.807 122.050 121.223 0.035 0.000 2.056 139 L HA -0.157 4.183 4.340 0.000 0.000 0.207 139 L C 2.398 179.291 176.870 0.038 0.000 1.078 139 L CA 0.811 55.673 54.840 0.035 0.000 0.749 139 L CB -0.277 41.806 42.059 0.041 0.000 0.901 139 L HN 0.008 nan 8.230 nan 0.000 0.433 140 K N 0.292 120.722 120.400 0.051 0.000 2.160 140 K HA -0.165 4.155 4.320 0.000 0.000 0.206 140 K C 2.043 178.662 176.600 0.033 0.000 1.047 140 K CA 1.528 57.844 56.287 0.048 0.000 0.930 140 K CB -0.349 32.190 32.500 0.064 0.000 0.720 140 K HN 0.311 nan 8.250 nan 0.000 0.450 141 A N 1.171 124.009 122.820 0.031 0.000 2.119 141 A HA -0.092 4.228 4.320 0.000 0.000 0.217 141 A C 1.547 179.141 177.584 0.017 0.000 1.153 141 A CA 1.046 53.097 52.037 0.023 0.000 0.692 141 A CB -0.055 18.959 19.000 0.023 0.000 0.799 141 A HN 0.224 nan 8.150 nan 0.000 0.458 142 K N -1.066 119.345 120.400 0.018 0.000 2.397 142 K HA 0.304 4.624 4.320 0.000 0.000 0.202 142 K C 0.719 177.325 176.600 0.011 0.000 1.022 142 K CA 0.363 56.658 56.287 0.013 0.000 1.141 142 K CB 0.210 32.717 32.500 0.013 0.000 0.857 142 K HN 0.526 nan 8.250 nan 0.000 0.514 143 G N 2.038 110.847 108.800 0.014 0.000 2.160 143 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 143 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 143 G C -0.279 174.628 174.900 0.013 0.000 1.022 143 G CA 0.186 45.292 45.100 0.011 0.000 0.741 143 G HN 0.104 nan 8.290 nan 0.000 0.508 144 K N -0.553 119.860 120.400 0.021 0.000 2.439 144 K HA 0.834 5.154 4.320 0.000 0.000 0.260 144 K C 0.120 176.746 176.600 0.042 0.000 1.032 144 K CA -0.057 56.245 56.287 0.025 0.000 0.882 144 K CB 1.628 34.140 32.500 0.020 0.000 1.420 144 K HN 0.699 nan 8.250 nan 0.000 0.455 145 S N -1.535 114.198 115.700 0.054 0.000 2.638 145 S HA 0.668 5.138 4.470 0.000 0.000 0.302 145 S C 0.656 175.308 174.600 0.087 0.000 1.096 145 S CA -0.247 57.998 58.200 0.076 0.000 0.953 145 S CB 1.853 65.101 63.200 0.080 0.000 1.107 145 S HN 0.567 nan 8.310 nan 0.000 0.503 146 A N 0.323 123.200 122.820 0.096 0.000 1.874 146 A HA 0.463 4.783 4.320 0.000 0.000 0.214 146 A C 0.515 178.175 177.584 0.126 0.000 1.189 146 A CA 1.014 53.106 52.037 0.092 0.000 0.615 146 A CB -0.601 18.437 19.000 0.064 0.000 0.830 146 A HN 1.106 nan 8.150 nan 0.000 0.443 147 L N -1.338 119.977 121.223 0.153 0.000 2.513 147 L HA 0.702 5.042 4.340 0.000 0.000 0.261 147 L C -1.389 175.611 176.870 0.216 0.000 0.945 147 L CA -0.189 54.772 54.840 0.202 0.000 0.848 147 L CB 1.779 43.975 42.059 0.229 0.000 1.334 147 L HN 0.297 nan 8.230 nan 0.000 0.407 148 M N 5.926 125.665 119.600 0.232 0.000 2.324 148 M HA 0.635 5.115 4.480 0.000 0.000 0.288 148 M C -1.503 174.934 176.300 0.229 0.000 1.097 148 M CA -0.399 54.993 55.300 0.153 0.000 0.928 148 M CB 2.074 34.728 32.600 0.089 0.000 1.648 148 M HN 0.596 nan 8.290 nan 0.000 0.460 149 F N 0.045 120.004 119.950 0.016 0.000 2.711 149 F HA 0.603 5.130 4.527 0.000 0.000 0.313 149 F C -0.724 175.006 175.800 -0.116 0.000 1.141 149 F CA -1.299 56.670 58.000 -0.051 0.000 0.941 149 F CB 0.893 39.933 39.000 0.066 0.000 1.349 149 F HN 0.447 nan 8.300 nan 0.000 0.464 150 N N 1.761 120.352 118.700 -0.182 0.000 2.416 150 N HA 0.145 4.885 4.740 0.000 0.000 0.271 150 N C 0.169 175.603 175.510 -0.126 0.000 1.245 150 N CA 0.063 52.925 53.050 -0.312 0.000 0.940 150 N CB 0.371 38.437 38.487 -0.703 0.000 1.175 150 N HN 0.799 nan 8.380 nan 0.000 0.483 151 L N 2.084 123.203 121.223 -0.173 0.000 2.592 151 L HA 0.087 4.427 4.340 0.000 0.000 0.227 151 L C 1.296 178.185 176.870 0.032 0.000 1.127 151 L CA 0.181 54.968 54.840 -0.089 0.000 0.884 151 L CB 0.016 41.963 42.059 -0.188 0.000 1.065 151 L HN 0.446 nan 8.230 nan 0.000 0.457 152 Q N -0.335 119.491 119.800 0.043 0.000 2.392 152 Q HA 0.170 4.510 4.340 0.000 0.000 0.203 152 Q C 0.091 176.167 176.000 0.127 0.000 0.917 152 Q CA 0.501 56.343 55.803 0.064 0.000 0.939 152 Q CB 0.720 29.481 28.738 0.038 0.000 1.063 152 Q HN 0.300 nan 8.270 nan 0.000 0.516 153 E N 1.460 121.801 120.200 0.234 0.000 2.185 153 E HA 0.188 4.538 4.350 0.000 0.000 0.261 153 E C -1.877 174.982 176.600 0.432 0.000 0.879 153 E CA -1.984 54.607 56.400 0.318 0.000 0.756 153 E CB 2.124 32.089 29.700 0.442 0.000 1.152 153 E HN -0.122 nan 8.360 nan 0.000 0.416 154 P HA -0.182 nan 4.420 nan 0.000 0.225 154 P C 1.330 178.971 177.300 0.568 0.000 1.148 154 P CA 0.800 64.167 63.100 0.445 0.000 0.779 154 P CB 0.154 32.126 31.700 0.453 0.000 0.780 155 Y N 0.565 120.990 120.300 0.209 0.000 2.193 155 Y HA -0.231 4.319 4.550 0.000 0.000 0.285 155 Y C 1.912 177.915 175.900 0.172 0.000 1.166 155 Y CA 1.756 59.916 58.100 0.100 0.000 1.181 155 Y CB -1.016 37.270 38.460 -0.289 0.000 0.976 155 Y HN -0.207 nan 8.280 nan 0.000 0.520 156 F N -1.562 118.629 119.950 0.402 0.000 2.367 156 F HA -0.062 4.465 4.527 0.000 0.000 0.298 156 F C 2.337 178.314 175.800 0.295 0.000 1.094 156 F CA 1.503 59.700 58.000 0.328 0.000 1.409 156 F CB -0.607 38.713 39.000 0.533 0.000 1.064 156 F HN -0.132 nan 8.300 nan 0.000 0.528 157 T N -0.770 114.115 114.554 0.551 0.000 3.051 157 T HA -0.124 4.226 4.350 0.000 0.000 0.255 157 T C 1.801 176.642 174.700 0.235 0.000 1.085 157 T CA 0.152 62.491 62.100 0.399 0.000 1.109 157 T CB -0.315 68.778 68.868 0.376 0.000 0.921 157 T HN 0.448 nan 8.240 nan 0.000 0.488 158 W N 2.723 124.110 121.300 0.145 0.000 2.305 158 W HA -0.139 4.521 4.660 0.000 0.000 0.308 158 W C -1.690 174.803 176.519 -0.044 0.000 1.226 158 W CA 1.305 58.698 57.345 0.080 0.000 1.253 158 W CB -1.116 28.464 29.460 0.200 0.000 1.146 158 W HN 0.270 nan 8.180 nan 0.000 0.507 159 P HA -0.204 nan 4.420 nan 0.000 0.218 159 P C 1.739 178.918 177.300 -0.202 0.000 1.148 159 P CA 1.543 64.576 63.100 -0.111 0.000 0.822 159 P CB -0.426 31.277 31.700 0.004 0.000 0.784 160 L N -1.070 119.999 121.223 -0.256 0.000 2.095 160 L HA -0.001 4.339 4.340 0.000 0.000 0.204 160 L C 2.117 178.686 176.870 -0.501 0.000 1.080 160 L CA 1.523 56.062 54.840 -0.501 0.000 0.759 160 L CB -1.100 40.452 42.059 -0.845 0.000 0.914 160 L HN -0.148 nan 8.230 nan 0.000 0.439 161 I N -0.181 120.099 120.570 -0.483 0.000 2.286 161 I HA -0.259 3.911 4.170 0.000 0.000 0.248 161 I C 2.451 178.187 176.117 -0.635 0.000 1.115 161 I CA 1.217 62.201 61.300 -0.527 0.000 1.392 161 I CB -0.494 37.181 38.000 -0.542 0.000 1.065 161 I HN 0.350 nan 8.210 nan 0.000 0.418 162 A N 0.440 122.747 122.820 -0.855 0.000 2.016 162 A HA 0.048 4.368 4.320 0.000 0.000 0.217 162 A C 2.531 179.946 177.584 -0.280 0.000 1.162 162 A CA 1.139 52.779 52.037 -0.662 0.000 0.662 162 A CB -0.578 17.948 19.000 -0.790 0.000 0.812 162 A HN 0.385 nan 8.150 nan 0.000 0.450 163 A N 0.298 122.994 122.820 -0.207 0.000 1.896 163 A HA -0.293 4.027 4.320 0.000 0.000 0.220 163 A C 1.755 179.339 177.584 -0.001 0.000 1.206 163 A CA 2.362 54.373 52.037 -0.044 0.000 0.647 163 A CB -0.611 18.425 19.000 0.061 0.000 0.828 163 A HN 0.449 nan 8.150 nan 0.000 0.455 164 D N -3.043 117.377 120.400 0.032 0.000 2.342 164 D HA 0.362 5.002 4.640 0.000 0.000 0.221 164 D C 0.881 177.178 176.300 -0.006 0.000 1.101 164 D CA 1.101 55.105 54.000 0.007 0.000 0.837 164 D CB 0.172 40.984 40.800 0.020 0.000 0.938 164 D HN 0.536 nan 8.370 nan 0.000 0.508 165 G N -1.237 107.553 108.800 -0.017 0.000 2.613 165 G HA2 -0.051 3.909 3.960 0.000 0.000 0.199 165 G HA3 -0.051 3.909 3.960 0.000 0.000 0.199 165 G C 0.738 175.667 174.900 0.049 0.000 0.991 165 G CA -0.228 44.891 45.100 0.033 0.000 0.756 165 G HN 0.470 nan 8.290 nan 0.000 0.515 166 G N 0.460 109.200 108.800 -0.100 0.000 2.432 166 G HA2 0.613 4.573 3.960 0.000 0.000 0.239 166 G HA3 0.613 4.573 3.960 0.000 0.000 0.239 166 G C -0.233 174.638 174.900 -0.048 0.000 1.291 166 G CA 0.735 45.711 45.100 -0.207 0.000 0.863 166 G HN 1.473 nan 8.290 nan 0.000 0.560 167 Y N -1.481 118.864 120.300 0.074 0.000 2.638 167 Y HA 0.742 5.292 4.550 0.000 0.000 0.335 167 Y C 0.529 176.666 175.900 0.395 0.000 1.155 167 Y CA -0.831 57.441 58.100 0.287 0.000 1.046 167 Y CB 0.697 39.261 38.460 0.174 0.000 1.303 167 Y HN 0.693 nan 8.280 nan 0.000 0.460 168 A N 1.175 124.263 122.820 0.447 0.000 2.172 168 A HA 0.423 4.743 4.320 0.000 0.000 0.215 168 A C -0.508 176.887 177.584 -0.314 0.000 1.610 168 A CA 0.541 52.402 52.037 -0.292 0.000 0.606 168 A CB -0.517 17.932 19.000 -0.918 0.000 1.182 168 A HN 0.544 nan 8.150 nan 0.000 0.499 169 F N -0.008 119.990 119.950 0.081 0.000 2.427 169 F HA 0.514 5.041 4.527 0.000 0.000 0.346 169 F C 0.234 176.236 175.800 0.337 0.000 1.120 169 F CA -1.003 57.115 58.000 0.197 0.000 1.033 169 F CB 1.353 40.379 39.000 0.043 0.000 1.126 169 F HN 0.106 nan 8.300 nan 0.000 0.462 170 K N 3.188 123.848 120.400 0.434 0.000 2.437 170 K HA -0.065 4.255 4.320 0.000 0.000 0.277 170 K C -1.255 175.409 176.600 0.106 0.000 1.073 170 K CA 0.329 56.641 56.287 0.041 0.000 1.105 170 K CB -0.342 32.128 32.500 -0.050 0.000 0.881 170 K HN 0.539 nan 8.250 nan 0.000 0.475 171 Y N 3.264 123.525 120.300 -0.065 0.000 2.326 171 Y HA 0.378 4.928 4.550 0.000 0.000 0.337 171 Y C -0.703 174.990 175.900 -0.344 0.000 1.023 171 Y CA -0.485 57.441 58.100 -0.291 0.000 1.143 171 Y CB 0.943 39.132 38.460 -0.452 0.000 1.183 171 Y HN 0.733 nan 8.280 nan 0.000 0.485 172 E N 4.917 124.328 120.200 -1.315 0.000 2.343 172 E HA 0.173 4.523 4.350 0.000 0.000 0.286 172 E C -1.006 175.000 176.600 -0.990 0.000 0.915 172 E CA -0.676 55.142 56.400 -0.970 0.000 0.784 172 E CB 0.836 30.260 29.700 -0.460 0.000 1.251 172 E HN 0.736 nan 8.360 nan 0.000 0.407 173 N N 3.024 121.239 118.700 -0.809 0.000 2.738 173 N HA -0.226 4.514 4.740 0.000 0.000 0.249 173 N C 0.358 175.387 175.510 -0.802 0.000 1.047 173 N CA 2.115 54.895 53.050 -0.451 0.000 0.707 173 N CB -1.204 37.174 38.487 -0.182 0.000 0.937 173 N HN 0.971 nan 8.380 nan 0.000 0.545 174 G N -1.010 106.891 108.800 -1.497 0.000 2.162 174 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 174 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 174 G C -0.159 174.421 174.900 -0.533 0.000 0.976 174 G CA 1.018 45.380 45.100 -1.230 0.000 0.655 174 G HN 0.966 nan 8.290 nan 0.000 0.533 175 K N -1.184 118.840 120.400 -0.627 0.000 2.477 175 K HA 0.699 5.019 4.320 0.000 0.000 0.255 175 K C -1.273 175.069 176.600 -0.431 0.000 0.952 175 K CA -1.327 54.730 56.287 -0.383 0.000 0.826 175 K CB 1.565 33.929 32.500 -0.227 0.000 1.331 175 K HN 0.017 nan 8.250 nan 0.000 0.437 176 Y N 0.691 120.981 120.300 -0.016 0.000 2.328 176 Y HA 0.169 4.719 4.550 0.000 0.000 0.337 176 Y C -0.302 175.582 175.900 -0.025 0.000 1.008 176 Y CA -0.547 57.567 58.100 0.024 0.000 1.129 176 Y CB 1.367 39.852 38.460 0.041 0.000 1.185 176 Y HN 0.662 nan 8.280 nan 0.000 0.476 177 D N 4.502 124.988 120.400 0.144 0.000 2.411 177 D HA 0.089 4.729 4.640 0.000 0.000 0.225 177 D C 0.998 177.406 176.300 0.180 0.000 1.156 177 D CA -0.264 53.799 54.000 0.104 0.000 0.874 177 D CB 0.453 41.297 40.800 0.073 0.000 1.034 177 D HN 0.646 nan 8.370 nan 0.000 0.502 178 I N 0.641 121.252 120.570 0.068 0.000 2.916 178 I HA -0.069 4.101 4.170 0.000 0.000 0.267 178 I C 1.358 177.601 176.117 0.211 0.000 1.263 178 I CA 0.442 61.767 61.300 0.041 0.000 1.471 178 I CB 0.023 37.884 38.000 -0.231 0.000 1.089 178 I HN 0.084 nan 8.210 nan 0.000 0.468 179 K N 0.762 121.258 120.400 0.159 0.000 2.288 179 K HA -0.057 4.263 4.320 0.000 0.000 0.201 179 K C 0.260 176.974 176.600 0.189 0.000 1.048 179 K CA 0.653 57.031 56.287 0.151 0.000 0.956 179 K CB -0.042 32.518 32.500 0.101 0.000 0.746 179 K HN 0.304 nan 8.250 nan 0.000 0.461 180 D N 1.094 121.640 120.400 0.244 0.000 2.472 180 D HA 0.129 4.769 4.640 0.000 0.000 0.234 180 D C -1.335 175.179 176.300 0.356 0.000 1.088 180 D CA -0.355 53.803 54.000 0.264 0.000 0.882 180 D CB 0.774 41.714 40.800 0.234 0.000 1.037 180 D HN -0.297 nan 8.370 nan 0.000 0.520 181 V N 2.737 122.772 119.914 0.203 0.000 2.483 181 V HA 0.619 4.739 4.120 0.000 0.000 0.295 181 V C 1.308 177.268 176.094 -0.224 0.000 1.035 181 V CA -0.612 61.699 62.300 0.020 0.000 0.896 181 V CB 1.948 33.754 31.823 -0.029 0.000 0.986 181 V HN 0.649 nan 8.190 nan 0.000 0.447 182 G N 2.076 110.444 108.800 -0.721 0.000 3.707 182 G HA2 0.215 4.175 3.960 0.000 0.000 0.286 182 G HA3 0.215 4.175 3.960 0.000 0.000 0.286 182 G C 0.869 175.456 174.900 -0.522 0.000 1.112 182 G CA 0.577 44.906 45.100 -1.285 0.000 0.861 182 G HN 0.793 nan 8.290 nan 0.000 0.534 183 V N -3.038 116.759 119.914 -0.194 0.000 3.461 183 V HA 0.186 4.306 4.120 0.000 0.000 0.267 183 V C 0.977 177.038 176.094 -0.055 0.000 1.186 183 V CA 1.484 63.772 62.300 -0.021 0.000 1.154 183 V CB 0.395 32.278 31.823 0.101 0.000 0.802 183 V HN 0.141 nan 8.190 nan 0.000 0.474 184 D N 1.016 121.364 120.400 -0.087 0.000 2.599 184 D HA 0.162 4.802 4.640 0.000 0.000 0.249 184 D C 0.434 176.701 176.300 -0.055 0.000 1.313 184 D CA -0.247 53.721 54.000 -0.053 0.000 0.815 184 D CB -0.081 40.702 40.800 -0.028 0.000 1.077 184 D HN 0.751 nan 8.370 nan 0.000 0.492 185 N N -0.478 118.171 118.700 -0.086 0.000 2.364 185 N HA 0.298 5.038 4.740 0.000 0.000 0.264 185 N C 1.356 176.850 175.510 -0.027 0.000 1.263 185 N CA 0.047 53.069 53.050 -0.048 0.000 0.959 185 N CB 0.236 38.696 38.487 -0.044 0.000 1.204 185 N HN -0.141 nan 8.380 nan 0.000 0.550 186 A N -0.513 122.304 122.820 -0.005 0.000 1.908 186 A HA -0.007 4.313 4.320 0.000 0.000 0.218 186 A C 2.047 179.634 177.584 0.006 0.000 1.181 186 A CA 2.016 54.055 52.037 0.004 0.000 0.627 186 A CB -1.745 17.260 19.000 0.009 0.000 0.818 186 A HN 0.805 nan 8.150 nan 0.000 0.445 187 G N -0.506 108.294 108.800 -0.001 0.000 2.459 187 G HA2 -0.028 3.932 3.960 0.000 0.000 0.217 187 G HA3 -0.028 3.932 3.960 0.000 0.000 0.217 187 G C 1.793 176.676 174.900 -0.030 0.000 1.183 187 G CA 1.633 46.733 45.100 -0.000 0.000 0.776 187 G HN 0.834 nan 8.290 nan 0.000 0.552 188 A N 0.801 123.569 122.820 -0.087 0.000 1.902 188 A HA -0.032 4.288 4.320 0.000 0.000 0.217 188 A C 2.315 179.852 177.584 -0.079 0.000 1.181 188 A CA 2.085 54.042 52.037 -0.133 0.000 0.623 188 A CB -0.399 18.517 19.000 -0.140 0.000 0.818 188 A HN 0.394 nan 8.150 nan 0.000 0.443 189 K N -0.319 120.059 120.400 -0.037 0.000 2.063 189 K HA -0.091 4.229 4.320 0.000 0.000 0.208 189 K C 2.320 178.931 176.600 0.019 0.000 1.048 189 K CA 1.212 57.492 56.287 -0.010 0.000 0.928 189 K CB -0.351 32.150 32.500 0.002 0.000 0.713 189 K HN 0.451 nan 8.250 nan 0.000 0.442 190 A N 1.165 124.025 122.820 0.066 0.000 1.902 190 A HA -0.097 4.223 4.320 0.000 0.000 0.217 190 A C 2.425 180.098 177.584 0.148 0.000 1.181 190 A CA 1.965 54.113 52.037 0.185 0.000 0.623 190 A CB -1.235 17.919 19.000 0.257 0.000 0.818 190 A HN 0.435 nan 8.150 nan 0.000 0.443 191 G N -0.325 108.460 108.800 -0.026 0.000 2.433 191 G HA2 -0.138 3.822 3.960 0.000 0.000 0.216 191 G HA3 -0.138 3.822 3.960 0.000 0.000 0.216 191 G C 1.476 176.177 174.900 -0.333 0.000 1.186 191 G CA 1.188 46.020 45.100 -0.446 0.000 0.779 191 G HN 0.460 nan 8.290 nan 0.000 0.543 192 L N 0.946 122.066 121.223 -0.172 0.000 2.141 192 L HA 0.044 4.384 4.340 0.000 0.000 0.209 192 L C 2.874 179.703 176.870 -0.068 0.000 1.094 192 L CA 2.238 57.014 54.840 -0.106 0.000 0.763 192 L CB -0.835 41.189 42.059 -0.058 0.000 0.908 192 L HN 0.176 nan 8.230 nan 0.000 0.437 193 T N -0.895 113.640 114.554 -0.031 0.000 2.788 193 T HA -0.205 4.145 4.350 0.000 0.000 0.268 193 T C 1.627 176.325 174.700 -0.003 0.000 1.044 193 T CA 1.712 63.813 62.100 0.001 0.000 1.139 193 T CB -0.472 68.423 68.868 0.045 0.000 0.867 193 T HN 0.353 nan 8.240 nan 0.000 0.454 194 F N 1.440 121.299 119.950 -0.153 0.000 2.102 194 F HA -0.057 4.470 4.527 0.000 0.000 0.298 194 F C 1.978 177.683 175.800 -0.158 0.000 1.105 194 F CA 0.828 58.724 58.000 -0.173 0.000 1.239 194 F CB -0.399 38.344 39.000 -0.428 0.000 0.991 194 F HN 0.041 nan 8.300 nan 0.000 0.474 195 L N -0.155 121.025 121.223 -0.071 0.000 2.017 195 L HA -0.162 4.178 4.340 0.000 0.000 0.208 195 L C 2.205 179.027 176.870 -0.079 0.000 1.073 195 L CA 1.691 56.495 54.840 -0.059 0.000 0.745 195 L CB -1.010 41.022 42.059 -0.046 0.000 0.894 195 L HN 0.045 nan 8.230 nan 0.000 0.432 196 V N -0.037 119.831 119.914 -0.078 0.000 2.343 196 V HA -0.277 3.843 4.120 0.000 0.000 0.247 196 V C 2.260 178.300 176.094 -0.089 0.000 1.051 196 V CA 1.926 64.186 62.300 -0.067 0.000 1.036 196 V CB -0.838 30.956 31.823 -0.048 0.000 0.654 196 V HN 0.465 nan 8.190 nan 0.000 0.451 197 D N 0.026 120.348 120.400 -0.131 0.000 2.144 197 D HA -0.112 4.528 4.640 0.000 0.000 0.199 197 D C 2.159 178.366 176.300 -0.155 0.000 0.984 197 D CA 1.031 54.940 54.000 -0.152 0.000 0.834 197 D CB -0.246 40.437 40.800 -0.195 0.000 0.955 197 D HN 0.334 nan 8.370 nan 0.000 0.465 198 L N 0.398 121.503 121.223 -0.197 0.000 2.042 198 L HA -0.179 4.161 4.340 0.000 0.000 0.210 198 L C 2.456 179.316 176.870 -0.017 0.000 1.076 198 L CA 0.878 55.690 54.840 -0.047 0.000 0.749 198 L CB -0.306 41.762 42.059 0.014 0.000 0.893 198 L HN 0.049 nan 8.230 nan 0.000 0.432 199 I N -0.549 119.990 120.570 -0.051 0.000 2.233 199 I HA -0.266 3.904 4.170 0.000 0.000 0.243 199 I C 2.507 178.577 176.117 -0.080 0.000 1.093 199 I CA 1.241 62.507 61.300 -0.057 0.000 1.380 199 I CB -0.291 37.676 38.000 -0.056 0.000 1.067 199 I HN 0.155 nan 8.210 nan 0.000 0.413 200 K N 0.723 121.074 120.400 -0.080 0.000 2.103 200 K HA -0.141 4.179 4.320 0.000 0.000 0.207 200 K C 1.241 177.774 176.600 -0.112 0.000 1.048 200 K CA 1.224 57.462 56.287 -0.081 0.000 0.930 200 K CB -0.203 32.257 32.500 -0.067 0.000 0.716 200 K HN 0.291 nan 8.250 nan 0.000 0.444 201 N N 0.918 119.527 118.700 -0.152 0.000 2.370 201 N HA 0.012 4.752 4.740 0.000 0.000 0.198 201 N C -0.599 174.614 175.510 -0.495 0.000 1.156 201 N CA 0.353 53.247 53.050 -0.261 0.000 0.839 201 N CB 0.541 38.916 38.487 -0.187 0.000 0.989 201 N HN 0.125 nan 8.380 nan 0.000 0.468 202 K N -0.418 119.799 120.400 -0.305 0.000 3.230 202 K HA -0.177 4.143 4.320 0.000 0.000 0.285 202 K C -0.080 176.373 176.600 -0.244 0.000 1.196 202 K CA 0.519 56.662 56.287 -0.241 0.000 0.838 202 K CB -1.452 30.932 32.500 -0.192 0.000 1.262 202 K HN 0.427 nan 8.250 nan 0.000 0.492 203 H N -0.907 118.159 119.070 -0.007 0.000 2.562 203 H HA 0.262 4.818 4.556 0.000 0.000 0.267 203 H C 0.914 176.256 175.328 0.024 0.000 0.959 203 H CA 0.664 56.722 56.048 0.017 0.000 1.204 203 H CB 0.329 30.108 29.762 0.029 0.000 1.430 203 H HN 0.249 nan 8.280 nan 0.000 0.545 204 M N -0.020 119.624 119.600 0.074 0.000 2.622 204 M HA 0.218 4.698 4.480 0.000 0.000 0.276 204 M C -0.785 175.499 176.300 -0.026 0.000 1.265 204 M CA -0.728 54.586 55.300 0.023 0.000 0.850 204 M CB 3.080 35.685 32.600 0.009 0.000 1.720 204 M HN -0.143 nan 8.290 nan 0.000 0.465 205 N N 0.427 119.099 118.700 -0.046 0.000 2.392 205 N HA 0.478 5.218 4.740 0.000 0.000 0.283 205 N C 0.230 175.697 175.510 -0.072 0.000 1.003 205 N CA 0.098 53.117 53.050 -0.051 0.000 0.892 205 N CB 2.090 40.553 38.487 -0.040 0.000 1.193 205 N HN 0.826 nan 8.380 nan 0.000 0.487 206 A N 2.734 125.517 122.820 -0.062 0.000 2.032 206 A HA -0.213 4.107 4.320 0.000 0.000 0.221 206 A C 1.315 178.863 177.584 -0.060 0.000 1.165 206 A CA 1.957 53.956 52.037 -0.064 0.000 0.645 206 A CB -0.331 18.641 19.000 -0.047 0.000 0.807 206 A HN 0.822 nan 8.150 nan 0.000 0.453 207 D N -1.055 119.315 120.400 -0.051 0.000 2.349 207 D HA 0.005 4.645 4.640 0.000 0.000 0.224 207 D C 0.195 176.466 176.300 -0.048 0.000 1.029 207 D CA 0.598 54.574 54.000 -0.041 0.000 0.879 207 D CB -1.110 39.674 40.800 -0.028 0.000 0.906 207 D HN 0.170 nan 8.370 nan 0.000 0.528 208 T N 1.943 116.453 114.554 -0.074 0.000 2.867 208 T HA 0.256 4.606 4.350 0.000 0.000 0.297 208 T C -0.032 174.614 174.700 -0.090 0.000 0.989 208 T CA 0.120 62.168 62.100 -0.086 0.000 1.159 208 T CB 0.769 69.561 68.868 -0.126 0.000 0.928 208 T HN 0.416 nan 8.240 nan 0.000 0.538 209 D N 1.257 121.623 120.400 -0.057 0.000 2.712 209 D HA 0.174 4.814 4.640 0.000 0.000 0.252 209 D C 0.947 177.230 176.300 -0.028 0.000 1.123 209 D CA -0.945 53.037 54.000 -0.029 0.000 1.109 209 D CB 0.068 40.878 40.800 0.016 0.000 1.313 209 D HN 0.337 nan 8.370 nan 0.000 0.629 210 Y N 0.370 120.612 120.300 -0.097 0.000 2.114 210 Y HA -0.144 4.406 4.550 0.000 0.000 0.284 210 Y C 2.436 178.327 175.900 -0.015 0.000 1.143 210 Y CA 2.449 60.495 58.100 -0.089 0.000 1.135 210 Y CB -0.269 38.164 38.460 -0.045 0.000 0.980 210 Y HN 0.311 nan 8.280 nan 0.000 0.499 211 S N 0.342 116.170 115.700 0.213 0.000 2.383 211 S HA -0.158 4.312 4.470 0.000 0.000 0.227 211 S C 2.031 176.656 174.600 0.042 0.000 1.026 211 S CA 1.559 59.849 58.200 0.150 0.000 0.981 211 S CB -0.457 62.831 63.200 0.146 0.000 0.818 211 S HN 0.451 nan 8.310 nan 0.000 0.472 212 I N 1.645 122.227 120.570 0.019 0.000 2.179 212 I HA -0.215 3.955 4.170 0.000 0.000 0.242 212 I C 2.681 178.789 176.117 -0.015 0.000 1.088 212 I CA 1.189 62.489 61.300 0.001 0.000 1.357 212 I CB -0.456 37.540 38.000 -0.007 0.000 1.051 212 I HN 0.268 nan 8.210 nan 0.000 0.409 213 A N 0.116 122.901 122.820 -0.057 0.000 1.930 213 A HA -0.243 4.077 4.320 0.000 0.000 0.217 213 A C 2.317 179.879 177.584 -0.035 0.000 1.175 213 A CA 1.756 53.762 52.037 -0.052 0.000 0.627 213 A CB -0.585 18.356 19.000 -0.099 0.000 0.815 213 A HN 0.492 nan 8.150 nan 0.000 0.443 214 E N -0.051 120.076 120.200 -0.122 0.000 2.051 214 E HA -0.121 4.229 4.350 0.000 0.000 0.192 214 E C 2.132 178.758 176.600 0.043 0.000 0.991 214 E CA 1.041 57.400 56.400 -0.068 0.000 0.799 214 E CB -0.253 29.371 29.700 -0.126 0.000 0.748 214 E HN 0.518 nan 8.360 nan 0.000 0.449 215 A N 1.176 124.015 122.820 0.032 0.000 1.902 215 A HA -0.086 4.234 4.320 0.000 0.000 0.217 215 A C 2.382 179.988 177.584 0.036 0.000 1.181 215 A CA 1.768 53.828 52.037 0.038 0.000 0.623 215 A CB -0.744 18.275 19.000 0.031 0.000 0.818 215 A HN 0.420 nan 8.150 nan 0.000 0.443 216 A N -1.200 121.647 122.820 0.045 0.000 1.877 216 A HA -0.042 4.278 4.320 0.000 0.000 0.216 216 A C 2.072 179.687 177.584 0.053 0.000 1.186 216 A CA 1.633 53.697 52.037 0.044 0.000 0.620 216 A CB -0.718 18.315 19.000 0.056 0.000 0.822 216 A HN 0.636 nan 8.150 nan 0.000 0.443 217 F N 1.430 121.370 119.950 -0.018 0.000 2.113 217 F HA -0.152 4.375 4.527 0.000 0.000 0.297 217 F C 1.822 177.608 175.800 -0.024 0.000 1.103 217 F CA 1.995 59.985 58.000 -0.016 0.000 1.248 217 F CB -0.233 38.752 39.000 -0.026 0.000 0.999 217 F HN 0.217 nan 8.300 nan 0.000 0.475 218 N N 0.194 118.924 118.700 0.050 0.000 2.381 218 N HA -0.102 4.638 4.740 0.000 0.000 0.182 218 N C 1.250 176.707 175.510 -0.088 0.000 1.025 218 N CA 0.836 53.873 53.050 -0.022 0.000 0.888 218 N CB -0.232 38.290 38.487 0.059 0.000 0.965 218 N HN 0.231 nan 8.380 nan 0.000 0.438 219 K N -0.533 119.818 120.400 -0.082 0.000 2.374 219 K HA 0.241 4.561 4.320 0.000 0.000 0.196 219 K C 0.726 177.260 176.600 -0.110 0.000 1.023 219 K CA 0.164 56.407 56.287 -0.073 0.000 1.103 219 K CB 0.403 32.882 32.500 -0.034 0.000 0.848 219 K HN 0.194 nan 8.250 nan 0.000 0.528 220 G N 1.952 110.636 108.800 -0.193 0.000 2.136 220 G HA2 -0.234 3.726 3.960 0.000 0.000 0.242 220 G HA3 -0.234 3.726 3.960 0.000 0.000 0.242 220 G C 0.617 175.442 174.900 -0.125 0.000 0.989 220 G CA 0.244 45.218 45.100 -0.211 0.000 0.682 220 G HN 0.248 nan 8.290 nan 0.000 0.522 221 E N -0.590 119.560 120.200 -0.083 0.000 2.250 221 E HA 0.072 4.422 4.350 0.000 0.000 0.192 221 E C 1.113 177.713 176.600 0.000 0.000 0.986 221 E CA 1.196 57.578 56.400 -0.029 0.000 0.849 221 E CB 0.422 30.117 29.700 -0.009 0.000 0.797 221 E HN 0.443 nan 8.360 nan 0.000 0.482 222 T N -1.044 113.518 114.554 0.013 0.000 2.876 222 T HA 0.505 4.855 4.350 0.000 0.000 0.289 222 T C 0.526 175.298 174.700 0.121 0.000 1.014 222 T CA -0.012 62.143 62.100 0.091 0.000 0.986 222 T CB 1.713 70.673 68.868 0.153 0.000 1.021 222 T HN -0.055 nan 8.240 nan 0.000 0.458 223 A N 4.525 127.435 122.820 0.150 0.000 2.066 223 A HA 0.388 4.708 4.320 0.000 0.000 0.218 223 A C 0.792 178.615 177.584 0.398 0.000 1.157 223 A CA 0.835 52.987 52.037 0.191 0.000 0.670 223 A CB -0.211 18.871 19.000 0.137 0.000 0.804 223 A HN 0.750 nan 8.150 nan 0.000 0.453 224 M N -2.273 117.557 119.600 0.383 0.000 2.575 224 M HA 0.464 4.944 4.480 0.000 0.000 0.284 224 M C -0.665 175.735 176.300 0.165 0.000 1.253 224 M CA -0.253 55.219 55.300 0.286 0.000 0.861 224 M CB 2.517 35.194 32.600 0.128 0.000 1.733 224 M HN 0.044 nan 8.290 nan 0.000 0.462 225 T N 0.941 115.428 114.554 -0.112 0.000 2.841 225 T HA 0.806 5.157 4.350 0.000 0.000 0.296 225 T C -1.935 172.701 174.700 -0.106 0.000 1.166 225 T CA -0.537 61.504 62.100 -0.099 0.000 1.007 225 T CB 1.491 70.204 68.868 -0.258 0.000 1.253 225 T HN 0.575 nan 8.240 nan 0.000 0.511 226 I N 3.493 124.060 120.570 -0.005 0.000 2.418 226 I HA 0.555 4.725 4.170 0.000 0.000 0.287 226 I C -0.291 175.932 176.117 0.176 0.000 1.008 226 I CA -0.673 60.625 61.300 -0.004 0.000 1.104 226 I CB 1.657 39.551 38.000 -0.178 0.000 1.264 226 I HN 0.475 nan 8.210 nan 0.000 0.438 227 N N 2.958 121.716 118.700 0.097 0.000 3.116 227 N HA 0.537 5.277 4.740 0.000 0.000 0.244 227 N C -0.904 174.482 175.510 -0.207 0.000 1.485 227 N CA -0.366 52.759 53.050 0.124 0.000 0.884 227 N CB 2.351 40.843 38.487 0.008 0.000 1.415 227 N HN 0.627 nan 8.380 nan 0.000 0.524 228 G N 0.009 108.340 108.800 -0.781 0.000 2.552 228 G HA2 0.469 4.429 3.960 0.000 0.000 0.318 228 G HA3 0.469 4.429 3.960 0.000 0.000 0.318 228 G C -1.892 171.964 174.900 -1.739 0.000 1.240 228 G CA -1.100 43.134 45.100 -1.443 0.000 1.002 228 G HN 0.342 nan 8.290 nan 0.000 0.493 229 P HA -0.124 nan 4.420 nan 0.000 0.216 229 P C 1.434 177.889 177.300 -1.409 0.000 1.150 229 P CA 1.747 63.582 63.100 -2.108 0.000 0.843 229 P CB -0.034 30.927 31.700 -1.231 0.000 0.787 230 W N 0.127 121.122 121.300 -0.509 0.000 2.364 230 W HA -0.059 4.601 4.660 0.000 0.000 0.281 230 W C 1.923 178.339 176.519 -0.171 0.000 1.219 230 W CA 1.061 58.248 57.345 -0.263 0.000 1.220 230 W CB -1.994 27.373 29.460 -0.155 0.000 1.127 230 W HN -0.128 nan 8.180 nan 0.000 0.556 231 A N 0.137 122.659 122.820 -0.496 0.000 2.119 231 A HA -0.005 4.315 4.320 0.000 0.000 0.216 231 A C 1.624 179.193 177.584 -0.026 0.000 1.152 231 A CA 0.986 52.952 52.037 -0.118 0.000 0.708 231 A CB -1.196 17.704 19.000 -0.167 0.000 0.805 231 A HN 0.427 nan 8.150 nan 0.000 0.460 232 W N 1.281 122.500 121.300 -0.136 0.000 2.363 232 W HA -0.170 4.490 4.660 0.000 0.000 0.296 232 W C 2.689 179.166 176.519 -0.070 0.000 1.212 232 W CA 1.266 58.527 57.345 -0.139 0.000 1.260 232 W CB -1.566 27.899 29.460 0.008 0.000 1.131 232 W HN 0.549 nan 8.180 nan 0.000 0.530 233 S N 0.400 116.223 115.700 0.204 0.000 2.402 233 S HA -0.177 4.293 4.470 0.000 0.000 0.229 233 S C 1.612 176.268 174.600 0.094 0.000 1.021 233 S CA 1.331 59.620 58.200 0.148 0.000 0.974 233 S CB -0.742 62.526 63.200 0.112 0.000 0.800 233 S HN 0.143 nan 8.310 nan 0.000 0.484 234 N N 2.046 120.791 118.700 0.075 0.000 2.244 234 N HA 0.127 4.867 4.740 0.000 0.000 0.183 234 N C 1.655 177.187 175.510 0.037 0.000 1.016 234 N CA 1.273 54.359 53.050 0.060 0.000 0.866 234 N CB -0.521 38.012 38.487 0.077 0.000 0.980 234 N HN 0.530 nan 8.380 nan 0.000 0.430 235 I N 0.825 121.386 120.570 -0.016 0.000 2.315 235 I HA -0.201 3.969 4.170 0.000 0.000 0.248 235 I C 1.458 177.575 176.117 0.000 0.000 1.117 235 I CA 0.905 62.145 61.300 -0.100 0.000 1.404 235 I CB -0.245 37.461 38.000 -0.491 0.000 1.071 235 I HN -0.048 nan 8.210 nan 0.000 0.419 236 D N 0.881 121.330 120.400 0.083 0.000 2.104 236 D HA -0.164 4.476 4.640 0.000 0.000 0.194 236 D C 2.223 178.585 176.300 0.103 0.000 0.994 236 D CA 1.761 55.865 54.000 0.173 0.000 0.830 236 D CB -0.419 40.483 40.800 0.170 0.000 0.959 236 D HN 0.255 nan 8.370 nan 0.000 0.452 237 T N 0.120 114.718 114.554 0.072 0.000 2.833 237 T HA -0.129 4.221 4.350 0.000 0.000 0.269 237 T C 2.020 176.744 174.700 0.040 0.000 1.054 237 T CA 1.534 63.664 62.100 0.051 0.000 1.135 237 T CB -0.224 68.670 68.868 0.044 0.000 0.869 237 T HN 0.226 nan 8.240 nan 0.000 0.466 238 S N 0.909 116.631 115.700 0.037 0.000 2.481 238 S HA -0.062 4.408 4.470 0.000 0.000 0.231 238 S C 1.024 175.633 174.600 0.015 0.000 0.996 238 S CA 0.509 58.720 58.200 0.018 0.000 0.942 238 S CB -0.265 62.938 63.200 0.004 0.000 0.768 238 S HN 0.311 nan 8.310 nan 0.000 0.520 239 K N -0.221 120.204 120.400 0.041 0.000 3.193 239 K HA -0.118 4.202 4.320 0.000 0.000 0.294 239 K C -0.148 176.468 176.600 0.026 0.000 1.185 239 K CA 0.702 57.012 56.287 0.039 0.000 0.866 239 K CB -2.965 29.545 32.500 0.017 0.000 1.227 239 K HN 0.485 nan 8.250 nan 0.000 0.467 240 V N 2.133 122.060 119.914 0.021 0.000 2.673 240 V HA -0.031 4.089 4.120 0.000 0.000 0.303 240 V C 1.096 177.242 176.094 0.087 0.000 1.046 240 V CA -0.253 62.036 62.300 -0.019 0.000 1.126 240 V CB 0.906 32.643 31.823 -0.143 0.000 0.934 240 V HN 0.248 nan 8.190 nan 0.000 0.487 241 N N 5.150 123.860 118.700 0.016 0.000 2.448 241 N HA 0.155 4.895 4.740 0.000 0.000 0.250 241 N C -0.792 174.709 175.510 -0.015 0.000 1.136 241 N CA -0.237 52.806 53.050 -0.012 0.000 0.953 241 N CB -0.089 38.362 38.487 -0.060 0.000 1.251 241 N HN 0.572 nan 8.380 nan 0.000 0.502 242 Y N 0.595 120.816 120.300 -0.130 0.000 2.496 242 Y HA 0.875 5.425 4.550 0.000 0.000 0.331 242 Y C 0.397 176.080 175.900 -0.362 0.000 1.140 242 Y CA -1.530 56.462 58.100 -0.180 0.000 1.166 242 Y CB 0.788 39.272 38.460 0.039 0.000 1.249 242 Y HN 0.264 nan 8.280 nan 0.000 0.479 243 G N 0.628 109.072 108.800 -0.593 0.000 2.498 243 G HA2 0.603 4.563 3.960 0.000 0.000 0.312 243 G HA3 0.603 4.563 3.960 0.000 0.000 0.312 243 G C -2.031 172.794 174.900 -0.125 0.000 1.230 243 G CA -1.166 43.597 45.100 -0.563 0.000 0.968 243 G HN 0.686 nan 8.290 nan 0.000 0.481 244 V N 0.410 120.303 119.914 -0.035 0.000 2.483 244 V HA 0.757 4.877 4.120 0.000 0.000 0.297 244 V C 0.155 176.294 176.094 0.075 0.000 1.027 244 V CA -0.448 61.872 62.300 0.033 0.000 0.855 244 V CB 1.211 32.945 31.823 -0.149 0.000 0.995 244 V HN 0.980 nan 8.190 nan 0.000 0.424 245 T N 2.643 117.259 114.554 0.104 0.000 2.681 245 T HA 0.519 4.869 4.350 0.000 0.000 0.296 245 T C -0.918 173.778 174.700 -0.006 0.000 1.157 245 T CA -0.306 61.816 62.100 0.038 0.000 1.025 245 T CB 1.973 70.846 68.868 0.007 0.000 1.441 245 T HN 0.535 nan 8.240 nan 0.000 0.504 246 V N 3.051 122.944 119.914 -0.036 0.000 2.763 246 V HA 0.358 4.478 4.120 0.000 0.000 0.306 246 V C 0.268 176.315 176.094 -0.079 0.000 1.059 246 V CA 0.010 62.285 62.300 -0.041 0.000 1.138 246 V CB -0.113 31.686 31.823 -0.042 0.000 0.940 246 V HN 0.729 nan 8.190 nan 0.000 0.489 247 L N 8.086 129.270 121.223 -0.065 0.000 2.473 247 L HA 0.288 4.628 4.340 0.000 0.000 0.268 247 L C -1.931 174.853 176.870 -0.144 0.000 1.215 247 L CA -1.357 53.417 54.840 -0.110 0.000 0.823 247 L CB 0.136 42.174 42.059 -0.036 0.000 1.099 247 L HN 0.558 nan 8.230 nan 0.000 0.483 248 P HA 0.096 nan 4.420 nan 0.000 0.272 248 P C -0.644 176.634 177.300 -0.037 0.000 1.223 248 P CA -0.506 62.408 63.100 -0.310 0.000 0.784 248 P CB 0.461 31.718 31.700 -0.740 0.000 0.923 249 T N -1.089 113.486 114.554 0.034 0.000 2.882 249 T HA 0.525 4.875 4.350 0.000 0.000 0.287 249 T C -0.730 174.163 174.700 0.323 0.000 1.014 249 T CA -0.315 61.869 62.100 0.141 0.000 1.049 249 T CB 0.202 69.095 68.868 0.042 0.000 1.001 249 T HN 0.233 nan 8.240 nan 0.000 0.525 250 F N 1.324 121.313 119.950 0.065 0.000 2.536 250 F HA 0.482 5.009 4.527 0.000 0.000 0.322 250 F C 0.369 176.113 175.800 -0.094 0.000 1.144 250 F CA -1.431 56.530 58.000 -0.066 0.000 0.924 250 F CB 1.296 40.156 39.000 -0.233 0.000 1.181 250 F HN 0.897 nan 8.300 nan 0.000 0.438 251 K N 4.430 124.412 120.400 -0.697 0.000 3.035 251 K HA -0.196 4.124 4.320 0.000 0.000 0.262 251 K C 0.922 177.367 176.600 -0.259 0.000 1.024 251 K CA 0.922 56.879 56.287 -0.551 0.000 0.748 251 K CB -1.636 30.411 32.500 -0.755 0.000 1.247 251 K HN 1.476 nan 8.250 nan 0.000 0.482 252 G N -0.711 107.998 108.800 -0.152 0.000 2.184 252 G HA2 -0.315 3.645 3.960 0.000 0.000 0.264 252 G HA3 -0.315 3.645 3.960 0.000 0.000 0.264 252 G C -0.174 174.692 174.900 -0.055 0.000 0.975 252 G CA 0.596 45.647 45.100 -0.083 0.000 0.642 252 G HN 0.284 nan 8.290 nan 0.000 0.536 253 Q N 0.497 120.266 119.800 -0.052 0.000 2.274 253 Q HA 0.504 4.844 4.340 0.000 0.000 0.260 253 Q C -2.436 173.579 176.000 0.024 0.000 0.974 253 Q CA -2.299 53.493 55.803 -0.019 0.000 0.876 253 Q CB 1.846 30.567 28.738 -0.029 0.000 1.297 253 Q HN 0.224 nan 8.270 nan 0.000 0.446 254 P HA 0.031 nan 4.420 nan 0.000 0.269 254 P C -0.328 177.003 177.300 0.052 0.000 1.209 254 P CA 0.096 63.216 63.100 0.034 0.000 0.776 254 P CB 0.559 32.269 31.700 0.016 0.000 0.876 255 S N 1.873 117.624 115.700 0.085 0.000 2.572 255 S HA 0.095 4.565 4.470 0.000 0.000 0.279 255 S C 0.433 175.044 174.600 0.018 0.000 1.341 255 S CA -0.080 58.168 58.200 0.080 0.000 1.043 255 S CB -0.047 63.253 63.200 0.166 0.000 0.887 255 S HN 0.284 nan 8.310 nan 0.000 0.516 256 K N 3.015 123.395 120.400 -0.034 0.000 2.606 256 K HA 0.267 4.587 4.320 0.000 0.000 0.196 256 K C -2.662 173.927 176.600 -0.018 0.000 1.048 256 K CA -1.654 54.611 56.287 -0.037 0.000 1.017 256 K CB 1.113 33.569 32.500 -0.073 0.000 1.413 256 K HN 0.406 nan 8.250 nan 0.000 0.568 257 P HA 0.032 nan 4.420 nan 0.000 0.272 257 P C -0.421 176.999 177.300 0.200 0.000 1.223 257 P CA -0.305 62.844 63.100 0.081 0.000 0.784 257 P CB 0.553 32.267 31.700 0.022 0.000 0.923 258 F N 1.049 121.144 119.950 0.242 0.000 2.471 258 F HA 0.104 4.631 4.527 0.000 0.000 0.353 258 F C 0.688 176.621 175.800 0.221 0.000 1.113 258 F CA -0.198 57.955 58.000 0.256 0.000 1.262 258 F CB 0.473 39.645 39.000 0.288 0.000 1.146 258 F HN -0.019 nan 8.300 nan 0.000 0.578 259 V N 3.303 123.510 119.914 0.487 0.000 2.427 259 V HA 0.670 4.790 4.120 0.000 0.000 0.286 259 V C 0.387 176.733 176.094 0.421 0.000 1.034 259 V CA -0.629 61.883 62.300 0.353 0.000 0.893 259 V CB 1.194 33.136 31.823 0.198 0.000 0.982 259 V HN 0.868 nan 8.190 nan 0.000 0.452 260 G N 3.048 112.090 108.800 0.404 0.000 2.448 260 G HA2 0.616 4.576 3.960 0.000 0.000 0.324 260 G HA3 0.616 4.576 3.960 0.000 0.000 0.324 260 G C -1.283 173.833 174.900 0.359 0.000 1.203 260 G CA -0.514 44.833 45.100 0.412 0.000 0.954 260 G HN 0.526 nan 8.290 nan 0.000 0.480 261 V N 2.913 123.091 119.914 0.439 0.000 2.334 261 V HA 0.232 4.352 4.120 0.000 0.000 0.281 261 V C 0.109 176.312 176.094 0.182 0.000 1.016 261 V CA -0.761 61.667 62.300 0.213 0.000 0.832 261 V CB 1.074 32.903 31.823 0.009 0.000 0.999 261 V HN 0.723 nan 8.190 nan 0.000 0.439 262 L N 5.779 127.078 121.223 0.127 0.000 2.513 262 L HA 0.332 4.672 4.340 0.000 0.000 0.272 262 L C 0.327 177.247 176.870 0.083 0.000 1.187 262 L CA 1.402 56.307 54.840 0.108 0.000 0.895 262 L CB 0.526 42.660 42.059 0.125 0.000 1.147 262 L HN 0.741 nan 8.230 nan 0.000 0.483 263 S N 3.165 118.890 115.700 0.042 0.000 2.595 263 S HA 0.900 5.370 4.470 0.000 0.000 0.281 263 S C -0.964 173.461 174.600 -0.292 0.000 1.117 263 S CA -0.340 57.744 58.200 -0.194 0.000 0.873 263 S CB 1.867 64.770 63.200 -0.495 0.000 1.108 263 S HN 0.916 nan 8.310 nan 0.000 0.477 264 A N 1.191 123.755 122.820 -0.428 0.000 2.311 264 A HA 0.795 5.115 4.320 0.000 0.000 0.306 264 A C 0.123 177.582 177.584 -0.207 0.000 1.189 264 A CA -0.576 51.108 52.037 -0.589 0.000 0.791 264 A CB 0.617 18.997 19.000 -1.032 0.000 1.172 264 A HN 0.915 nan 8.150 nan 0.000 0.481 265 G N 1.083 109.899 108.800 0.027 0.000 2.410 265 G HA2 0.593 4.553 3.960 0.000 0.000 0.330 265 G HA3 0.593 4.553 3.960 0.000 0.000 0.330 265 G C -0.566 174.386 174.900 0.086 0.000 1.142 265 G CA -0.634 44.578 45.100 0.186 0.000 0.902 265 G HN 0.681 nan 8.290 nan 0.000 0.491 266 I N 1.646 122.282 120.570 0.110 0.000 2.354 266 I HA 0.128 4.298 4.170 0.000 0.000 0.292 266 I C -0.039 176.135 176.117 0.096 0.000 0.989 266 I CA -0.973 60.377 61.300 0.083 0.000 1.188 266 I CB 1.586 39.646 38.000 0.101 0.000 1.342 266 I HN 0.335 nan 8.210 nan 0.000 0.457 267 N N 4.699 123.449 118.700 0.084 0.000 2.411 267 N HA 0.019 4.759 4.740 0.000 0.000 0.261 267 N C 0.935 176.480 175.510 0.059 0.000 1.248 267 N CA 0.332 53.453 53.050 0.119 0.000 0.885 267 N CB 1.477 40.004 38.487 0.067 0.000 1.062 267 N HN 0.790 nan 8.380 nan 0.000 0.471 268 A N 3.942 126.797 122.820 0.059 0.000 2.032 268 A HA -0.110 4.210 4.320 0.000 0.000 0.221 268 A C 1.740 179.323 177.584 -0.002 0.000 1.165 268 A CA 1.919 53.974 52.037 0.030 0.000 0.645 268 A CB -0.439 18.576 19.000 0.026 0.000 0.807 268 A HN 0.752 nan 8.150 nan 0.000 0.453 269 A N -0.913 121.890 122.820 -0.028 0.000 2.275 269 A HA 0.405 4.725 4.320 0.000 0.000 0.212 269 A C 1.219 178.779 177.584 -0.039 0.000 1.201 269 A CA 0.625 52.636 52.037 -0.045 0.000 0.843 269 A CB -0.409 18.543 19.000 -0.080 0.000 0.873 269 A HN 0.415 nan 8.150 nan 0.000 0.492 270 S N 1.377 117.062 115.700 -0.025 0.000 2.533 270 S HA 0.274 4.744 4.470 0.000 0.000 0.282 270 S C -1.364 173.230 174.600 -0.011 0.000 1.304 270 S CA -0.876 57.310 58.200 -0.023 0.000 1.063 270 S CB 0.744 63.936 63.200 -0.014 0.000 0.881 270 S HN 0.316 nan 8.310 nan 0.000 0.493 271 P HA 0.182 nan 4.420 nan 0.000 0.257 271 P C -0.367 176.936 177.300 0.005 0.000 1.281 271 P CA 0.102 63.199 63.100 -0.005 0.000 0.826 271 P CB 0.014 31.709 31.700 -0.010 0.000 1.237 272 N N 0.311 119.014 118.700 0.006 0.000 2.401 272 N HA 0.122 4.862 4.740 0.000 0.000 0.264 272 N C 0.963 176.490 175.510 0.028 0.000 1.238 272 N CA -0.207 52.853 53.050 0.018 0.000 0.889 272 N CB 0.508 39.001 38.487 0.009 0.000 1.196 272 N HN 0.188 nan 8.380 nan 0.000 0.511 273 K N 0.685 121.104 120.400 0.030 0.000 2.147 273 K HA -0.110 4.210 4.320 0.000 0.000 0.205 273 K C 0.959 177.593 176.600 0.056 0.000 1.049 273 K CA 1.214 57.527 56.287 0.044 0.000 0.936 273 K CB 0.299 32.825 32.500 0.044 0.000 0.722 273 K HN 0.063 nan 8.250 nan 0.000 0.446 274 E N 0.732 120.965 120.200 0.055 0.000 2.230 274 E HA -0.012 4.338 4.350 0.000 0.000 0.192 274 E C 1.763 178.416 176.600 0.088 0.000 0.987 274 E CA 0.487 56.926 56.400 0.065 0.000 0.841 274 E CB 0.019 29.753 29.700 0.057 0.000 0.783 274 E HN 0.178 nan 8.360 nan 0.000 0.481 275 L N -0.008 121.273 121.223 0.097 0.000 2.109 275 L HA -0.062 4.278 4.340 0.000 0.000 0.207 275 L C 2.305 179.231 176.870 0.095 0.000 1.086 275 L CA 1.011 55.947 54.840 0.160 0.000 0.760 275 L CB -0.424 41.729 42.059 0.157 0.000 0.910 275 L HN 0.151 nan 8.230 nan 0.000 0.437 276 A N 0.341 123.184 122.820 0.040 0.000 1.902 276 A HA -0.257 4.063 4.320 0.000 0.000 0.217 276 A C 2.390 179.977 177.584 0.006 0.000 1.181 276 A CA 1.995 54.039 52.037 0.010 0.000 0.623 276 A CB -0.434 18.580 19.000 0.023 0.000 0.818 276 A HN 0.342 nan 8.150 nan 0.000 0.443 277 K N -0.183 120.230 120.400 0.022 0.000 2.057 277 K HA -0.212 4.108 4.320 0.000 0.000 0.207 277 K C 2.074 178.619 176.600 -0.091 0.000 1.049 277 K CA 1.722 57.991 56.287 -0.030 0.000 0.931 277 K CB -0.221 32.315 32.500 0.060 0.000 0.714 277 K HN 0.605 nan 8.250 nan 0.000 0.440 278 E N -0.310 119.909 120.200 0.032 0.000 2.051 278 E HA -0.220 4.130 4.350 0.000 0.000 0.192 278 E C 1.910 178.574 176.600 0.107 0.000 0.991 278 E CA 1.277 57.750 56.400 0.122 0.000 0.799 278 E CB -0.223 29.652 29.700 0.291 0.000 0.748 278 E HN 0.389 nan 8.360 nan 0.000 0.449 279 F N 1.273 121.057 119.950 -0.276 0.000 2.102 279 F HA -0.177 4.350 4.527 0.000 0.000 0.298 279 F C 1.945 177.603 175.800 -0.237 0.000 1.105 279 F CA 1.407 59.055 58.000 -0.588 0.000 1.239 279 F CB -0.223 38.183 39.000 -0.990 0.000 0.991 279 F HN -0.003 nan 8.300 nan 0.000 0.474 280 L N -0.113 120.935 121.223 -0.292 0.000 2.027 280 L HA -0.174 4.166 4.340 0.000 0.000 0.206 280 L C 2.440 179.026 176.870 -0.473 0.000 1.074 280 L CA 1.721 56.294 54.840 -0.446 0.000 0.745 280 L CB -0.714 40.996 42.059 -0.580 0.000 0.898 280 L HN 0.178 nan 8.230 nan 0.000 0.433 281 E N -0.215 119.671 120.200 -0.523 0.000 2.076 281 E HA -0.119 4.231 4.350 0.000 0.000 0.190 281 E C 1.507 178.014 176.600 -0.155 0.000 0.979 281 E CA 0.868 56.939 56.400 -0.549 0.000 0.807 281 E CB 0.083 29.282 29.700 -0.835 0.000 0.761 281 E HN 0.448 nan 8.360 nan 0.000 0.454 282 N N -1.017 117.630 118.700 -0.090 0.000 2.322 282 N HA 0.027 4.767 4.740 0.000 0.000 0.181 282 N C 0.695 176.053 175.510 -0.253 0.000 1.088 282 N CA 0.589 53.606 53.050 -0.055 0.000 0.885 282 N CB 0.361 38.886 38.487 0.064 0.000 1.013 282 N HN 0.172 nan 8.380 nan 0.000 0.472 283 Y N -0.367 119.810 120.300 -0.205 0.000 2.569 283 Y HA 0.236 4.786 4.550 0.000 0.000 0.278 283 Y C 1.793 177.481 175.900 -0.353 0.000 1.130 283 Y CA -0.207 57.740 58.100 -0.255 0.000 1.280 283 Y CB -0.421 37.864 38.460 -0.291 0.000 1.379 283 Y HN -0.135 nan 8.280 nan 0.000 0.508 284 L N 0.284 121.254 121.223 -0.421 0.000 2.023 284 L HA 0.030 4.370 4.340 0.000 0.000 0.205 284 L C 0.871 177.663 176.870 -0.130 0.000 1.073 284 L CA 1.817 56.472 54.840 -0.308 0.000 0.745 284 L CB -0.660 41.199 42.059 -0.333 0.000 0.900 284 L HN 0.135 nan 8.230 nan 0.000 0.435 285 L N 1.292 122.469 121.223 -0.077 0.000 2.672 285 L HA 0.171 4.511 4.340 0.000 0.000 0.238 285 L C 0.009 176.895 176.870 0.028 0.000 1.392 285 L CA -0.085 54.778 54.840 0.038 0.000 1.238 285 L CB -1.332 40.853 42.059 0.211 0.000 1.548 285 L HN 0.412 nan 8.230 nan 0.000 0.423 286 T N -6.555 107.964 114.554 -0.058 0.000 2.887 286 T HA 0.300 4.650 4.350 0.000 0.000 0.292 286 T C 0.607 175.214 174.700 -0.155 0.000 1.087 286 T CA -0.863 61.186 62.100 -0.085 0.000 1.009 286 T CB 2.050 70.845 68.868 -0.121 0.000 1.203 286 T HN -0.053 nan 8.240 nan 0.000 0.518 287 D N 0.669 120.972 120.400 -0.161 0.000 2.104 287 D HA -0.074 4.566 4.640 0.000 0.000 0.194 287 D C 1.815 177.859 176.300 -0.427 0.000 0.994 287 D CA 1.594 55.411 54.000 -0.306 0.000 0.830 287 D CB -0.096 40.630 40.800 -0.123 0.000 0.959 287 D HN 0.757 nan 8.370 nan 0.000 0.452 288 E N 0.266 120.326 120.200 -0.234 0.000 2.072 288 E HA -0.040 4.310 4.350 0.000 0.000 0.191 288 E C 2.227 178.726 176.600 -0.168 0.000 0.985 288 E CA 1.229 57.524 56.400 -0.175 0.000 0.801 288 E CB -0.704 28.936 29.700 -0.100 0.000 0.750 288 E HN 0.301 nan 8.360 nan 0.000 0.452 289 G N 0.904 109.611 108.800 -0.155 0.000 2.404 289 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 289 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 289 G C 1.552 176.376 174.900 -0.126 0.000 1.174 289 G CA 0.615 45.648 45.100 -0.110 0.000 0.780 289 G HN 0.131 nan 8.290 nan 0.000 0.537 290 L N 0.203 121.305 121.223 -0.201 0.000 2.141 290 L HA -0.011 4.329 4.340 0.000 0.000 0.209 290 L C 2.726 179.478 176.870 -0.198 0.000 1.094 290 L CA 1.288 56.030 54.840 -0.163 0.000 0.763 290 L CB -0.349 41.638 42.059 -0.119 0.000 0.908 290 L HN 0.369 nan 8.230 nan 0.000 0.437 291 E N 0.715 120.649 120.200 -0.443 0.000 2.077 291 E HA -0.254 4.096 4.350 0.000 0.000 0.193 291 E C 2.229 178.808 176.600 -0.035 0.000 0.989 291 E CA 1.238 57.505 56.400 -0.220 0.000 0.800 291 E CB 0.035 29.584 29.700 -0.251 0.000 0.746 291 E HN 0.451 nan 8.360 nan 0.000 0.452 292 A N 0.520 123.307 122.820 -0.055 0.000 1.908 292 A HA -0.151 4.169 4.320 0.000 0.000 0.218 292 A C 2.392 179.980 177.584 0.007 0.000 1.181 292 A CA 1.628 53.661 52.037 -0.007 0.000 0.627 292 A CB -0.644 18.358 19.000 0.002 0.000 0.818 292 A HN 0.235 nan 8.150 nan 0.000 0.445 293 V N 0.396 120.313 119.914 0.005 0.000 2.379 293 V HA -0.209 3.911 4.120 0.000 0.000 0.245 293 V C 2.364 178.479 176.094 0.035 0.000 1.044 293 V CA 2.204 64.509 62.300 0.008 0.000 1.036 293 V CB -1.079 30.747 31.823 0.005 0.000 0.664 293 V HN 0.707 nan 8.190 nan 0.000 0.453 294 N N 0.266 119.016 118.700 0.083 0.000 2.188 294 N HA -0.157 4.583 4.740 0.000 0.000 0.184 294 N C 1.779 177.359 175.510 0.117 0.000 1.018 294 N CA 1.299 54.429 53.050 0.134 0.000 0.858 294 N CB -0.136 38.505 38.487 0.256 0.000 0.989 294 N HN 0.410 nan 8.380 nan 0.000 0.426 295 K N -0.304 120.154 120.400 0.097 0.000 2.148 295 K HA -0.115 4.205 4.320 0.000 0.000 0.204 295 K C 1.199 177.831 176.600 0.052 0.000 1.050 295 K CA 1.060 57.396 56.287 0.083 0.000 0.942 295 K CB -0.063 32.477 32.500 0.067 0.000 0.724 295 K HN 0.269 nan 8.250 nan 0.000 0.446 296 D N 0.720 121.133 120.400 0.021 0.000 2.087 296 D HA -0.059 4.581 4.640 0.000 0.000 0.201 296 D C -0.043 176.248 176.300 -0.014 0.000 0.980 296 D CA 1.352 55.337 54.000 -0.024 0.000 0.849 296 D CB 0.415 41.169 40.800 -0.077 0.000 1.001 296 D HN -0.173 nan 8.370 nan 0.000 0.452 297 K N 0.355 120.753 120.400 -0.004 0.000 2.507 297 K HA 0.404 4.724 4.320 0.000 0.000 0.251 297 K C -2.660 173.969 176.600 0.048 0.000 0.943 297 K CA -2.089 54.215 56.287 0.029 0.000 0.794 297 K CB 2.040 34.554 32.500 0.023 0.000 1.188 297 K HN -0.017 nan 8.250 nan 0.000 0.428 298 P HA 0.132 nan 4.420 nan 0.000 0.266 298 P C 0.623 177.910 177.300 -0.022 0.000 1.195 298 P CA -0.054 63.063 63.100 0.029 0.000 0.768 298 P CB 0.645 32.367 31.700 0.037 0.000 0.838 299 L N 1.657 122.906 121.223 0.044 0.000 2.341 299 L HA 0.187 4.527 4.340 0.000 0.000 0.214 299 L C 1.456 178.352 176.870 0.045 0.000 1.115 299 L CA 1.125 56.008 54.840 0.072 0.000 0.820 299 L CB -0.715 41.414 42.059 0.116 0.000 0.944 299 L HN 0.745 nan 8.230 nan 0.000 0.452 300 G N -0.246 108.548 108.800 -0.010 0.000 2.445 300 G HA2 -0.130 3.830 3.960 0.000 0.000 0.212 300 G HA3 -0.130 3.830 3.960 0.000 0.000 0.212 300 G C -0.431 174.511 174.900 0.070 0.000 1.217 300 G CA -0.409 44.699 45.100 0.012 0.000 1.002 300 G HN 0.335 nan 8.290 nan 0.000 0.574 301 A N 0.363 123.221 122.820 0.063 0.000 2.350 301 A HA 0.699 5.019 4.320 0.000 0.000 0.293 301 A C 0.929 178.551 177.584 0.062 0.000 1.231 301 A CA 0.557 52.611 52.037 0.027 0.000 0.883 301 A CB -0.200 18.774 19.000 -0.044 0.000 1.133 301 A HN 2.289 nan 8.150 nan 0.000 0.533 302 V N 0.798 120.767 119.914 0.092 0.000 2.881 302 V HA 0.518 4.638 4.120 0.000 0.000 0.303 302 V C 1.248 177.452 176.094 0.183 0.000 1.070 302 V CA 0.219 62.605 62.300 0.143 0.000 1.074 302 V CB 0.611 32.556 31.823 0.202 0.000 1.012 302 V HN 1.093 nan 8.190 nan 0.000 0.482 303 A N 3.299 126.200 122.820 0.135 0.000 2.014 303 A HA 0.124 4.444 4.320 0.000 0.000 0.218 303 A C 1.210 178.795 177.584 0.001 0.000 1.163 303 A CA 0.753 52.857 52.037 0.112 0.000 0.652 303 A CB -0.502 18.462 19.000 -0.060 0.000 0.808 303 A HN 1.006 nan 8.150 nan 0.000 0.449 304 L N 0.910 122.131 121.223 -0.005 0.000 2.385 304 L HA 0.166 4.506 4.340 0.000 0.000 0.281 304 L C 1.070 177.872 176.870 -0.115 0.000 1.106 304 L CA 0.177 54.964 54.840 -0.088 0.000 0.856 304 L CB 0.314 42.374 42.059 0.002 0.000 1.186 304 L HN 0.269 nan 8.230 nan 0.000 0.453 305 K N 1.602 121.777 120.400 -0.375 0.000 2.044 305 K HA -0.204 4.116 4.320 0.000 0.000 0.210 305 K C 1.986 178.531 176.600 -0.092 0.000 1.049 305 K CA 1.853 57.890 56.287 -0.416 0.000 0.927 305 K CB -0.216 31.967 32.500 -0.529 0.000 0.713 305 K HN 0.896 nan 8.250 nan 0.000 0.443 306 S N 0.310 115.977 115.700 -0.054 0.000 2.382 306 S HA -0.211 4.259 4.470 0.000 0.000 0.228 306 S C 2.045 176.712 174.600 0.111 0.000 1.027 306 S CA 1.028 59.240 58.200 0.020 0.000 0.991 306 S CB -0.551 62.657 63.200 0.015 0.000 0.823 306 S HN 0.354 nan 8.310 nan 0.000 0.469 307 Y N 2.286 122.575 120.300 -0.018 0.000 2.365 307 Y HA 0.181 4.731 4.550 0.000 0.000 0.293 307 Y C 2.428 178.351 175.900 0.037 0.000 1.119 307 Y CA 1.143 59.249 58.100 0.010 0.000 1.203 307 Y CB -0.543 37.923 38.460 0.010 0.000 1.026 307 Y HN 0.308 nan 8.280 nan 0.000 0.549 308 E N 0.857 121.070 120.200 0.020 0.000 2.153 308 E HA -0.205 4.145 4.350 0.000 0.000 0.194 308 E C 1.801 178.376 176.600 -0.040 0.000 0.988 308 E CA 1.849 58.242 56.400 -0.011 0.000 0.811 308 E CB -0.204 29.618 29.700 0.203 0.000 0.746 308 E HN 0.613 nan 8.360 nan 0.000 0.466 309 E N 0.063 120.265 120.200 0.003 0.000 2.160 309 E HA -0.204 4.146 4.350 0.000 0.000 0.195 309 E C 1.977 178.548 176.600 -0.048 0.000 0.991 309 E CA 1.346 57.743 56.400 -0.005 0.000 0.810 309 E CB -0.085 29.625 29.700 0.016 0.000 0.742 309 E HN 0.467 nan 8.360 nan 0.000 0.466 310 E N 0.441 120.587 120.200 -0.091 0.000 2.107 310 E HA -0.102 4.248 4.350 0.000 0.000 0.191 310 E C 2.083 178.579 176.600 -0.174 0.000 0.982 310 E CA 0.648 56.979 56.400 -0.115 0.000 0.809 310 E CB 0.028 29.669 29.700 -0.098 0.000 0.756 310 E HN 0.266 nan 8.360 nan 0.000 0.459 311 L N 0.586 121.643 121.223 -0.277 0.000 2.395 311 L HA 0.045 4.385 4.340 0.000 0.000 0.218 311 L C 2.494 179.299 176.870 -0.108 0.000 1.130 311 L CA 0.255 54.965 54.840 -0.216 0.000 0.826 311 L CB -0.373 41.517 42.059 -0.282 0.000 0.941 311 L HN 0.106 nan 8.230 nan 0.000 0.451 312 A N 1.693 124.458 122.820 -0.093 0.000 1.986 312 A HA -0.231 4.089 4.320 0.000 0.000 0.220 312 A C 2.280 179.828 177.584 -0.060 0.000 1.171 312 A CA 1.942 53.938 52.037 -0.068 0.000 0.640 312 A CB -0.420 18.546 19.000 -0.056 0.000 0.811 312 A HN 0.570 nan 8.150 nan 0.000 0.451 313 K N -0.402 119.963 120.400 -0.059 0.000 2.486 313 K HA -0.032 4.288 4.320 0.000 0.000 0.194 313 K C -0.204 176.358 176.600 -0.063 0.000 1.033 313 K CA 0.506 56.760 56.287 -0.055 0.000 1.004 313 K CB -0.187 32.285 32.500 -0.048 0.000 0.798 313 K HN 0.243 nan 8.250 nan 0.000 0.495 314 D N 2.662 123.023 120.400 -0.065 0.000 2.358 314 D HA 0.083 4.723 4.640 0.000 0.000 0.258 314 D C -1.730 174.510 176.300 -0.100 0.000 1.223 314 D CA -2.435 51.516 54.000 -0.081 0.000 0.886 314 D CB 1.664 42.430 40.800 -0.056 0.000 1.120 314 D HN -0.075 nan 8.370 nan 0.000 0.482 315 P HA -0.120 nan 4.420 nan 0.000 0.217 315 P C 1.097 178.302 177.300 -0.159 0.000 1.148 315 P CA 1.113 64.135 63.100 -0.130 0.000 0.828 315 P CB 0.251 31.863 31.700 -0.147 0.000 0.783 316 R N -0.889 119.447 120.500 -0.273 0.000 2.092 316 R HA -0.008 4.332 4.340 0.000 0.000 0.231 316 R C 2.281 178.526 176.300 -0.091 0.000 1.119 316 R CA 1.066 56.907 56.100 -0.432 0.000 0.970 316 R CB -0.759 28.855 30.300 -1.143 0.000 0.864 316 R HN 0.262 nan 8.270 nan 0.000 0.440 317 I N 0.515 121.095 120.570 0.017 0.000 2.353 317 I HA -0.170 4.000 4.170 0.000 0.000 0.248 317 I C 2.565 178.714 176.117 0.054 0.000 1.119 317 I CA 0.830 62.213 61.300 0.137 0.000 1.417 317 I CB -0.344 37.711 38.000 0.093 0.000 1.078 317 I HN 0.161 nan 8.210 nan 0.000 0.421 318 A N 1.002 123.819 122.820 -0.004 0.000 1.908 318 A HA -0.225 4.095 4.320 0.000 0.000 0.218 318 A C 2.546 180.135 177.584 0.008 0.000 1.181 318 A CA 2.072 54.100 52.037 -0.016 0.000 0.627 318 A CB -0.843 18.135 19.000 -0.038 0.000 0.818 318 A HN 0.429 nan 8.150 nan 0.000 0.445 319 A N -1.145 121.681 122.820 0.011 0.000 1.902 319 A HA -0.071 4.249 4.320 0.000 0.000 0.217 319 A C 2.305 179.935 177.584 0.077 0.000 1.181 319 A CA 2.279 54.334 52.037 0.031 0.000 0.623 319 A CB -1.326 17.685 19.000 0.018 0.000 0.818 319 A HN 0.440 nan 8.150 nan 0.000 0.443 320 T N 0.233 114.866 114.554 0.132 0.000 2.684 320 T HA -0.174 4.176 4.350 0.000 0.000 0.267 320 T C 1.922 176.694 174.700 0.121 0.000 1.036 320 T CA 1.788 63.982 62.100 0.156 0.000 1.148 320 T CB -0.267 68.730 68.868 0.216 0.000 0.863 320 T HN 0.297 nan 8.240 nan 0.000 0.436 321 M N 0.868 120.526 119.600 0.096 0.000 2.254 321 M HA 0.041 4.521 4.480 0.000 0.000 0.265 321 M C 2.273 178.642 176.300 0.114 0.000 1.066 321 M CA 1.070 56.433 55.300 0.104 0.000 1.123 321 M CB -0.973 31.625 32.600 -0.003 0.000 1.388 321 M HN 0.403 nan 8.290 nan 0.000 0.425 322 E N 0.576 120.816 120.200 0.067 0.000 2.047 322 E HA -0.190 4.160 4.350 0.000 0.000 0.191 322 E C 1.718 178.349 176.600 0.053 0.000 0.987 322 E CA 1.003 57.433 56.400 0.050 0.000 0.799 322 E CB 0.163 29.877 29.700 0.023 0.000 0.752 322 E HN 0.433 nan 8.360 nan 0.000 0.449 323 N N 0.551 119.284 118.700 0.055 0.000 2.120 323 N HA -0.162 4.578 4.740 0.000 0.000 0.188 323 N C 1.739 177.281 175.510 0.054 0.000 1.024 323 N CA 1.282 54.361 53.050 0.048 0.000 0.852 323 N CB -0.351 38.164 38.487 0.047 0.000 1.003 323 N HN 0.230 nan 8.380 nan 0.000 0.424 324 A N 1.158 124.029 122.820 0.085 0.000 1.902 324 A HA -0.210 4.110 4.320 0.000 0.000 0.217 324 A C 2.178 179.725 177.584 -0.061 0.000 1.181 324 A CA 1.596 53.667 52.037 0.056 0.000 0.623 324 A CB -0.766 18.351 19.000 0.196 0.000 0.818 324 A HN 0.403 nan 8.150 nan 0.000 0.443 325 Q N -0.317 119.505 119.800 0.036 0.000 2.170 325 Q HA -0.177 4.163 4.340 0.000 0.000 0.203 325 Q C 1.746 177.733 176.000 -0.021 0.000 0.976 325 Q CA 1.797 57.599 55.803 -0.003 0.000 0.858 325 Q CB -0.094 28.706 28.738 0.104 0.000 0.907 325 Q HN 0.678 nan 8.270 nan 0.000 0.433 326 K N -0.458 119.945 120.400 0.004 0.000 2.366 326 K HA 0.045 4.365 4.320 0.000 0.000 0.198 326 K C 0.977 177.581 176.600 0.007 0.000 1.044 326 K CA 0.568 56.859 56.287 0.008 0.000 0.973 326 K CB 0.261 32.769 32.500 0.014 0.000 0.767 326 K HN 0.240 nan 8.250 nan 0.000 0.475 327 G N 0.701 109.503 108.800 0.003 0.000 2.695 327 G HA2 0.228 4.188 3.960 0.000 0.000 0.213 327 G HA3 0.228 4.188 3.960 0.000 0.000 0.213 327 G C -1.107 173.816 174.900 0.037 0.000 1.406 327 G CA -0.299 44.820 45.100 0.031 0.000 1.049 327 G HN 0.129 nan 8.290 nan 0.000 0.573 328 E N -1.730 118.546 120.200 0.127 0.000 2.366 328 E HA 0.405 4.755 4.350 0.000 0.000 0.278 328 E C -1.321 175.468 176.600 0.315 0.000 0.923 328 E CA -0.878 55.632 56.400 0.183 0.000 0.761 328 E CB 2.417 32.284 29.700 0.278 0.000 1.231 328 E HN 0.298 nan 8.360 nan 0.000 0.443 329 I N 3.489 124.148 120.570 0.148 0.000 2.710 329 I HA 0.066 4.236 4.170 0.000 0.000 0.286 329 I C 0.069 176.349 176.117 0.271 0.000 1.181 329 I CA 0.536 61.947 61.300 0.185 0.000 1.430 329 I CB 0.431 38.423 38.000 -0.013 0.000 1.367 329 I HN 0.674 nan 8.210 nan 0.000 0.577 330 M N 9.003 128.711 119.600 0.180 0.000 2.245 330 M HA 0.187 4.667 4.480 0.000 0.000 0.344 330 M C -2.031 174.224 176.300 -0.075 0.000 1.170 330 M CA -1.252 53.868 55.300 -0.299 0.000 1.135 330 M CB -0.008 32.308 32.600 -0.472 0.000 1.574 330 M HN 0.412 nan 8.290 nan 0.000 0.452 331 P HA 0.002 nan 4.420 nan 0.000 0.270 331 P C -0.351 176.797 177.300 -0.254 0.000 1.223 331 P CA 0.047 62.886 63.100 -0.434 0.000 0.785 331 P CB 0.349 31.521 31.700 -0.880 0.000 0.923 332 N N 1.592 120.222 118.700 -0.116 0.000 2.204 332 N HA 0.035 4.775 4.740 0.000 0.000 0.219 332 N C 0.320 175.807 175.510 -0.038 0.000 1.151 332 N CA -0.248 52.788 53.050 -0.025 0.000 0.867 332 N CB -0.719 37.867 38.487 0.165 0.000 1.043 332 N HN 0.401 nan 8.380 nan 0.000 0.516 333 I N -2.188 118.311 120.570 -0.120 0.000 2.813 333 I HA 0.235 4.405 4.170 0.000 0.000 0.287 333 I C -1.533 174.514 176.117 -0.115 0.000 1.196 333 I CA -1.480 59.777 61.300 -0.072 0.000 1.421 333 I CB 0.365 38.234 38.000 -0.218 0.000 1.365 333 I HN -0.294 nan 8.210 nan 0.000 0.591 334 P HA -0.190 nan 4.420 nan 0.000 0.221 334 P C 1.250 178.502 177.300 -0.078 0.000 1.145 334 P CA 1.175 64.220 63.100 -0.093 0.000 0.795 334 P CB 0.026 31.702 31.700 -0.041 0.000 0.775 335 Q N -1.416 118.306 119.800 -0.130 0.000 2.500 335 Q HA -0.038 4.302 4.340 0.000 0.000 0.213 335 Q C 1.791 177.855 176.000 0.107 0.000 0.974 335 Q CA 0.968 56.723 55.803 -0.079 0.000 0.918 335 Q CB -0.764 27.769 28.738 -0.342 0.000 0.980 335 Q HN 0.089 nan 8.270 nan 0.000 0.505 336 M N -0.995 118.631 119.600 0.042 0.000 2.213 336 M HA -0.120 4.360 4.480 0.000 0.000 0.263 336 M C 1.891 178.328 176.300 0.228 0.000 1.062 336 M CA 1.250 56.618 55.300 0.114 0.000 1.105 336 M CB -0.872 31.722 32.600 -0.010 0.000 1.385 336 M HN 0.128 nan 8.290 nan 0.000 0.417 337 S N 1.071 116.873 115.700 0.170 0.000 2.359 337 S HA -0.096 4.374 4.470 0.000 0.000 0.224 337 S C 2.115 176.856 174.600 0.236 0.000 1.035 337 S CA 1.434 59.752 58.200 0.196 0.000 1.018 337 S CB -0.457 62.785 63.200 0.069 0.000 0.876 337 S HN 0.585 nan 8.310 nan 0.000 0.448 338 A N 1.128 124.065 122.820 0.195 0.000 1.930 338 A HA -0.037 4.283 4.320 0.000 0.000 0.217 338 A C 1.910 179.648 177.584 0.258 0.000 1.175 338 A CA 1.415 53.579 52.037 0.211 0.000 0.627 338 A CB -0.850 18.255 19.000 0.175 0.000 0.815 338 A HN 0.510 nan 8.150 nan 0.000 0.443 339 F N -0.800 119.212 119.950 0.105 0.000 2.075 339 F HA -0.197 4.330 4.527 0.000 0.000 0.297 339 F C 2.048 177.828 175.800 -0.034 0.000 1.113 339 F CA 1.798 59.754 58.000 -0.074 0.000 1.218 339 F CB -0.585 38.227 39.000 -0.314 0.000 0.984 339 F HN 0.386 nan 8.300 nan 0.000 0.472 340 W N -1.152 120.094 121.300 -0.089 0.000 2.358 340 W HA -0.222 4.438 4.660 0.000 0.000 0.303 340 W C 2.487 178.941 176.519 -0.109 0.000 1.208 340 W CA 1.203 58.424 57.345 -0.206 0.000 1.274 340 W CB -0.869 28.616 29.460 0.041 0.000 1.138 340 W HN 0.193 nan 8.180 nan 0.000 0.515 341 Y N 1.031 121.421 120.300 0.149 0.000 2.181 341 Y HA -0.268 4.282 4.550 0.000 0.000 0.288 341 Y C 2.320 178.234 175.900 0.024 0.000 1.146 341 Y CA 2.260 60.409 58.100 0.082 0.000 1.164 341 Y CB -0.813 37.691 38.460 0.073 0.000 0.982 341 Y HN -0.087 nan 8.280 nan 0.000 0.515 342 A N -0.885 121.965 122.820 0.050 0.000 1.898 342 A HA -0.118 4.202 4.320 0.000 0.000 0.216 342 A C 2.292 179.797 177.584 -0.131 0.000 1.181 342 A CA 1.893 53.902 52.037 -0.047 0.000 0.620 342 A CB -1.221 17.790 19.000 0.018 0.000 0.819 342 A HN 0.323 nan 8.150 nan 0.000 0.442 343 V N 0.054 119.839 119.914 -0.216 0.000 2.453 343 V HA -0.199 3.921 4.120 0.000 0.000 0.247 343 V C 2.598 178.674 176.094 -0.030 0.000 1.048 343 V CA 2.038 64.241 62.300 -0.161 0.000 1.049 343 V CB -0.823 30.794 31.823 -0.344 0.000 0.672 343 V HN 0.669 nan 8.190 nan 0.000 0.457 344 R N 0.262 120.752 120.500 -0.017 0.000 2.073 344 R HA -0.180 4.160 4.340 0.000 0.000 0.234 344 R C 2.311 178.573 176.300 -0.063 0.000 1.134 344 R CA 2.241 58.344 56.100 0.006 0.000 0.952 344 R CB -0.516 29.784 30.300 -0.000 0.000 0.850 344 R HN 0.530 nan 8.270 nan 0.000 0.433 345 T N 0.613 115.069 114.554 -0.163 0.000 2.746 345 T HA -0.085 4.265 4.350 0.000 0.000 0.267 345 T C 1.849 176.501 174.700 -0.080 0.000 1.039 345 T CA 1.292 63.295 62.100 -0.161 0.000 1.142 345 T CB -0.279 68.442 68.868 -0.245 0.000 0.866 345 T HN 0.464 nan 8.240 nan 0.000 0.444 346 A N 1.002 123.786 122.820 -0.061 0.000 1.898 346 A HA -0.019 4.301 4.320 0.000 0.000 0.216 346 A C 2.592 180.172 177.584 -0.007 0.000 1.181 346 A CA 1.251 53.271 52.037 -0.028 0.000 0.620 346 A CB -0.962 18.026 19.000 -0.019 0.000 0.819 346 A HN 0.351 nan 8.150 nan 0.000 0.442 347 V N 0.144 120.066 119.914 0.014 0.000 2.358 347 V HA -0.242 3.878 4.120 0.000 0.000 0.246 347 V C 2.415 178.518 176.094 0.014 0.000 1.047 347 V CA 1.969 64.290 62.300 0.035 0.000 1.035 347 V CB -0.656 31.221 31.823 0.091 0.000 0.658 347 V HN 0.561 nan 8.190 nan 0.000 0.452 348 I N 0.449 121.021 120.570 0.003 0.000 2.226 348 I HA -0.204 3.966 4.170 0.000 0.000 0.245 348 I C 2.347 178.453 176.117 -0.018 0.000 1.100 348 I CA 1.360 62.655 61.300 -0.009 0.000 1.374 348 I CB -0.480 37.510 38.000 -0.017 0.000 1.057 348 I HN 0.340 nan 8.210 nan 0.000 0.413 349 N N 1.056 119.743 118.700 -0.022 0.000 2.188 349 N HA -0.109 4.631 4.740 0.000 0.000 0.184 349 N C 1.849 177.348 175.510 -0.018 0.000 1.018 349 N CA 1.577 54.614 53.050 -0.021 0.000 0.858 349 N CB -0.322 38.151 38.487 -0.023 0.000 0.989 349 N HN 0.358 nan 8.380 nan 0.000 0.426 350 A N 0.734 123.545 122.820 -0.015 0.000 1.897 350 A HA 0.162 4.482 4.320 0.000 0.000 0.215 350 A C 2.317 179.889 177.584 -0.020 0.000 1.181 350 A CA 1.595 53.623 52.037 -0.016 0.000 0.620 350 A CB -0.754 18.238 19.000 -0.012 0.000 0.821 350 A HN 0.280 nan 8.150 nan 0.000 0.443 351 A N 0.443 123.251 122.820 -0.020 0.000 1.933 351 A HA -0.090 4.230 4.320 0.000 0.000 0.218 351 A C 2.460 180.025 177.584 -0.031 0.000 1.175 351 A CA 2.249 54.269 52.037 -0.029 0.000 0.628 351 A CB -0.911 18.071 19.000 -0.030 0.000 0.814 351 A HN 1.006 nan 8.150 nan 0.000 0.444 352 S N -1.813 113.871 115.700 -0.026 0.000 2.481 352 S HA 0.287 4.757 4.470 0.000 0.000 0.231 352 S C 1.595 176.181 174.600 -0.024 0.000 0.996 352 S CA 1.314 59.499 58.200 -0.025 0.000 0.942 352 S CB -0.445 62.742 63.200 -0.022 0.000 0.768 352 S HN 1.968 nan 8.310 nan 0.000 0.520 353 G N 1.466 110.252 108.800 -0.023 0.000 2.176 353 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 353 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 353 G C 0.955 175.845 174.900 -0.017 0.000 0.979 353 G CA 0.317 45.405 45.100 -0.021 0.000 0.641 353 G HN 0.515 nan 8.290 nan 0.000 0.530 354 R N -0.276 120.215 120.500 -0.016 0.000 2.115 354 R HA 0.088 4.428 4.340 0.000 0.000 0.230 354 R C 1.212 177.505 176.300 -0.011 0.000 1.111 354 R CA 1.196 57.289 56.100 -0.013 0.000 0.976 354 R CB 0.057 30.349 30.300 -0.013 0.000 0.870 354 R HN 0.539 nan 8.270 nan 0.000 0.445 355 Q N -0.273 119.520 119.800 -0.012 0.000 2.423 355 Q HA 0.180 4.520 4.340 0.000 0.000 0.278 355 Q C -0.813 175.181 176.000 -0.010 0.000 1.097 355 Q CA -0.572 55.225 55.803 -0.009 0.000 0.809 355 Q CB 2.597 31.330 28.738 -0.009 0.000 1.391 355 Q HN 0.084 nan 8.270 nan 0.000 0.428 356 T N -2.275 112.274 114.554 -0.007 0.000 2.860 356 T HA 0.133 4.483 4.350 0.000 0.000 0.299 356 T C 1.330 176.026 174.700 -0.007 0.000 1.045 356 T CA -0.631 61.465 62.100 -0.007 0.000 1.071 356 T CB 0.661 69.527 68.868 -0.004 0.000 0.985 356 T HN 0.333 nan 8.240 nan 0.000 0.537 357 V N 1.602 121.511 119.914 -0.008 0.000 2.287 357 V HA -0.177 3.943 4.120 0.000 0.000 0.248 357 V C 2.510 178.601 176.094 -0.005 0.000 1.053 357 V CA 2.254 64.549 62.300 -0.008 0.000 1.027 357 V CB -0.837 30.982 31.823 -0.008 0.000 0.646 357 V HN 0.887 nan 8.190 nan 0.000 0.447 358 D N 0.308 120.707 120.400 -0.002 0.000 2.097 358 D HA -0.131 4.509 4.640 0.000 0.000 0.195 358 D C 2.208 178.508 176.300 0.000 0.000 0.989 358 D CA 1.747 55.746 54.000 -0.000 0.000 0.827 358 D CB -0.429 40.373 40.800 0.002 0.000 0.966 358 D HN 0.453 nan 8.370 nan 0.000 0.456 359 A N 0.873 123.693 122.820 0.000 0.000 1.898 359 A HA 0.018 4.338 4.320 0.000 0.000 0.216 359 A C 2.291 179.875 177.584 0.000 0.000 1.181 359 A CA 2.106 54.144 52.037 0.001 0.000 0.620 359 A CB -0.709 18.292 19.000 0.001 0.000 0.819 359 A HN 0.229 nan 8.150 nan 0.000 0.442 360 A N -0.164 122.654 122.820 -0.003 0.000 1.877 360 A HA -0.041 4.279 4.320 0.000 0.000 0.216 360 A C 2.151 179.733 177.584 -0.004 0.000 1.186 360 A CA 1.530 53.564 52.037 -0.006 0.000 0.620 360 A CB -0.608 18.387 19.000 -0.009 0.000 0.822 360 A HN 0.463 nan 8.150 nan 0.000 0.443 361 L N -0.957 120.264 121.223 -0.003 0.000 2.156 361 L HA -0.114 4.226 4.340 0.000 0.000 0.208 361 L C 3.044 179.914 176.870 -0.000 0.000 1.095 361 L CA 0.768 55.607 54.840 -0.003 0.000 0.770 361 L CB -0.530 41.524 42.059 -0.007 0.000 0.914 361 L HN 0.448 nan 8.230 nan 0.000 0.439 362 A N 0.343 123.165 122.820 0.002 0.000 1.902 362 A HA -0.165 4.155 4.320 0.000 0.000 0.217 362 A C 2.551 180.144 177.584 0.014 0.000 1.181 362 A CA 1.724 53.766 52.037 0.007 0.000 0.623 362 A CB -0.616 18.389 19.000 0.008 0.000 0.818 362 A HN 0.380 nan 8.150 nan 0.000 0.443 363 A N -0.190 122.638 122.820 0.012 0.000 1.902 363 A HA 0.180 4.500 4.320 0.000 0.000 0.217 363 A C 2.489 180.086 177.584 0.022 0.000 1.181 363 A CA 2.019 54.067 52.037 0.018 0.000 0.623 363 A CB -0.967 18.041 19.000 0.014 0.000 0.818 363 A HN 1.050 nan 8.150 nan 0.000 0.443 364 A N -0.798 122.028 122.820 0.010 0.000 1.933 364 A HA -0.204 4.116 4.320 0.000 0.000 0.218 364 A C 2.187 179.784 177.584 0.021 0.000 1.175 364 A CA 1.771 53.810 52.037 0.004 0.000 0.628 364 A CB -0.557 18.432 19.000 -0.019 0.000 0.814 364 A HN 0.676 nan 8.150 nan 0.000 0.444 365 Q N -0.710 119.103 119.800 0.020 0.000 2.050 365 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 365 Q C 2.013 178.045 176.000 0.053 0.000 0.980 365 Q CA 2.174 57.994 55.803 0.027 0.000 0.840 365 Q CB -0.306 28.440 28.738 0.013 0.000 0.898 365 Q HN 0.581 nan 8.270 nan 0.000 0.424 366 T N 1.274 115.858 114.554 0.050 0.000 2.746 366 T HA -0.093 4.257 4.350 0.000 0.000 0.267 366 T C 1.454 176.201 174.700 0.078 0.000 1.039 366 T CA 1.388 63.524 62.100 0.060 0.000 1.142 366 T CB -0.201 68.696 68.868 0.048 0.000 0.866 366 T HN 0.333 nan 8.240 nan 0.000 0.444 367 N N 0.871 119.618 118.700 0.079 0.000 2.416 367 N HA 0.156 4.896 4.740 0.000 0.000 0.177 367 N C 1.906 177.498 175.510 0.136 0.000 1.036 367 N CA 0.836 53.948 53.050 0.103 0.000 0.901 367 N CB -0.224 38.326 38.487 0.106 0.000 0.976 367 N HN 0.412 nan 8.380 nan 0.000 0.444 368 A N 0.673 123.575 122.820 0.136 0.000 1.935 368 A HA 0.376 4.696 4.320 0.000 0.000 0.214 368 A C 1.221 178.993 177.584 0.313 0.000 1.178 368 A CA 0.579 52.739 52.037 0.206 0.000 0.640 368 A CB -0.426 18.656 19.000 0.136 0.000 0.825 368 A HN 0.249 nan 8.150 nan 0.000 0.447 369 A N -0.194 122.769 122.820 0.238 0.000 2.371 369 A HA 0.622 4.942 4.320 0.000 0.000 0.257 369 A C 0.593 178.300 177.584 0.206 0.000 1.089 369 A CA 0.158 52.363 52.037 0.280 0.000 0.794 369 A CB -0.038 19.074 19.000 0.187 0.000 1.029 369 A HN 1.158 nan 8.150 nan 0.000 0.488 370 A N 1.258 124.187 122.820 0.182 0.000 2.242 370 A HA 0.602 4.922 4.320 0.000 0.000 0.304 370 A C 0.779 178.415 177.584 0.087 0.000 1.100 370 A CA -0.318 51.779 52.037 0.101 0.000 0.860 370 A CB 0.376 19.407 19.000 0.052 0.000 1.168 370 A HN 0.782 nan 8.150 nan 0.000 0.503 371 K N -0.581 119.856 120.400 0.061 0.000 2.186 371 K HA 0.114 4.434 4.320 0.000 0.000 0.202 371 K C 0.295 176.923 176.600 0.046 0.000 1.052 371 K CA 1.333 57.652 56.287 0.052 0.000 0.965 371 K CB -0.335 32.190 32.500 0.041 0.000 0.746 371 K HN 0.811 nan 8.250 nan 0.000 0.457 372 C N 0.598 119.922 119.300 0.039 0.000 3.082 372 C HA 0.559 5.019 4.460 0.000 0.000 0.324 372 C C -1.158 173.846 174.990 0.024 0.000 1.210 372 C CA -2.124 56.914 59.018 0.032 0.000 1.366 372 C CB 0.660 28.414 27.740 0.024 0.000 1.756 372 C HN 0.423 nan 8.230 nan 0.000 0.485 373 N N 1.055 119.768 118.700 0.021 0.000 2.444 373 N HA 0.528 5.268 4.740 0.000 0.000 0.255 373 N C -0.168 175.342 175.510 -0.000 0.000 1.255 373 N CA 0.024 53.080 53.050 0.009 0.000 0.933 373 N CB 0.474 38.968 38.487 0.011 0.000 1.143 373 N HN 0.972 nan 8.380 nan 0.000 0.453 374 T N -1.779 112.769 114.554 -0.009 0.000 2.807 374 T HA 0.743 5.093 4.350 0.000 0.000 0.277 374 T C -0.953 173.738 174.700 -0.014 0.000 1.006 374 T CA -0.724 61.370 62.100 -0.010 0.000 1.006 374 T CB 0.482 69.344 68.868 -0.011 0.000 1.274 374 T HN 0.737 nan 8.240 nan 0.000 0.569 375 A N 1.077 123.887 122.820 -0.016 0.000 2.327 375 A HA 0.623 4.943 4.320 0.000 0.000 0.283 375 A C -0.074 177.491 177.584 -0.031 0.000 1.127 375 A CA -0.300 51.724 52.037 -0.021 0.000 0.810 375 A CB 0.212 19.201 19.000 -0.018 0.000 1.066 375 A HN 0.738 nan 8.150 nan 0.000 0.492 376 T N 1.962 116.497 114.554 -0.032 0.000 2.786 376 T HA 0.416 4.766 4.350 0.000 0.000 0.283 376 T C 0.269 174.949 174.700 -0.034 0.000 0.992 376 T CA -0.279 61.798 62.100 -0.039 0.000 0.954 376 T CB 0.263 69.111 68.868 -0.034 0.000 0.934 376 T HN 1.078 nan 8.240 nan 0.000 0.440 377 C N 2.207 121.477 119.300 -0.049 0.000 2.700 377 C HA 0.708 5.168 4.460 0.000 0.000 0.397 377 C C 2.240 177.223 174.990 -0.012 0.000 1.301 377 C CA -0.098 58.900 59.018 -0.035 0.000 2.219 377 C CB -0.604 27.106 27.740 -0.050 0.000 2.699 377 C HN 1.016 nan 8.230 nan 0.000 0.669 378 A N 2.354 125.175 122.820 0.002 0.000 1.908 378 A HA -0.097 4.223 4.320 0.000 0.000 0.218 378 A C 2.313 179.916 177.584 0.033 0.000 1.181 378 A CA 2.861 54.913 52.037 0.024 0.000 0.627 378 A CB -1.635 17.376 19.000 0.019 0.000 0.818 378 A HN 1.324 nan 8.150 nan 0.000 0.445 379 T N -2.656 111.906 114.554 0.013 0.000 2.788 379 T HA -0.201 4.149 4.350 0.000 0.000 0.268 379 T C 1.910 176.625 174.700 0.025 0.000 1.044 379 T CA 1.674 63.784 62.100 0.017 0.000 1.139 379 T CB -0.286 68.582 68.868 -0.000 0.000 0.867 379 T HN 0.404 nan 8.240 nan 0.000 0.454 380 Q N 1.281 121.083 119.800 0.004 0.000 2.123 380 Q HA 0.135 4.475 4.340 0.000 0.000 0.199 380 Q C 2.424 178.449 176.000 0.041 0.000 0.966 380 Q CA 1.284 57.089 55.803 0.005 0.000 0.845 380 Q CB -0.348 28.357 28.738 -0.055 0.000 0.907 380 Q HN 0.608 nan 8.270 nan 0.000 0.439 381 R N -0.646 119.883 120.500 0.047 0.000 2.096 381 R HA -0.130 4.210 4.340 0.000 0.000 0.235 381 R C 2.001 178.422 176.300 0.201 0.000 1.127 381 R CA 1.239 57.382 56.100 0.073 0.000 0.968 381 R CB -0.348 30.005 30.300 0.087 0.000 0.861 381 R HN 0.359 nan 8.270 nan 0.000 0.440 382 L N 0.538 121.883 121.223 0.203 0.000 2.017 382 L HA -0.070 4.270 4.340 0.000 0.000 0.208 382 L C 2.214 179.209 176.870 0.208 0.000 1.073 382 L CA 2.229 57.212 54.840 0.238 0.000 0.745 382 L CB -0.890 41.246 42.059 0.129 0.000 0.894 382 L HN 0.219 nan 8.230 nan 0.000 0.432 383 A N -0.336 122.558 122.820 0.124 0.000 1.917 383 A HA -0.261 4.059 4.320 0.000 0.000 0.219 383 A C 2.093 179.733 177.584 0.094 0.000 1.182 383 A CA 2.034 54.123 52.037 0.088 0.000 0.633 383 A CB -0.876 18.159 19.000 0.058 0.000 0.819 383 A HN 0.633 nan 8.150 nan 0.000 0.448 384 N N -0.715 118.046 118.700 0.102 0.000 2.084 384 N HA -0.121 4.619 4.740 0.000 0.000 0.190 384 N C 1.360 176.948 175.510 0.129 0.000 1.030 384 N CA 1.427 54.526 53.050 0.081 0.000 0.849 384 N CB -0.671 37.815 38.487 -0.002 0.000 1.012 384 N HN 0.475 nan 8.380 nan 0.000 0.423 385 F N 1.308 121.370 119.950 0.187 0.000 2.095 385 F HA -0.065 4.462 4.527 0.000 0.000 0.298 385 F C 2.251 178.148 175.800 0.162 0.000 1.104 385 F CA 0.797 58.918 58.000 0.202 0.000 1.232 385 F CB -0.631 38.451 39.000 0.136 0.000 0.987 385 F HN -0.013 nan 8.300 nan 0.000 0.475 386 L N -0.274 121.132 121.223 0.305 0.000 2.083 386 L HA -0.161 4.179 4.340 0.000 0.000 0.209 386 L C 2.263 179.233 176.870 0.167 0.000 1.083 386 L CA 1.069 56.036 54.840 0.212 0.000 0.752 386 L CB -0.746 41.401 42.059 0.147 0.000 0.899 386 L HN 0.131 nan 8.230 nan 0.000 0.433 387 V N -4.724 115.195 119.914 0.008 0.000 3.380 387 V HA -0.124 3.996 4.120 0.000 0.000 0.268 387 V C 1.309 177.319 176.094 -0.141 0.000 1.168 387 V CA 1.076 63.277 62.300 -0.164 0.000 1.156 387 V CB -1.010 30.551 31.823 -0.437 0.000 0.785 387 V HN 0.430 nan 8.190 nan 0.000 0.487 388 H N -0.024 119.066 119.070 0.034 0.000 2.594 388 H HA 0.424 4.980 4.556 0.000 0.000 0.279 388 H C 1.142 176.544 175.328 0.122 0.000 1.042 388 H CA 0.590 56.630 56.048 -0.014 0.000 1.177 388 H CB 0.545 30.132 29.762 -0.291 0.000 1.524 388 H HN 0.466 nan 8.280 nan 0.000 0.537 389 S N 0.614 116.472 115.700 0.263 0.000 2.430 389 S HA 0.097 4.567 4.470 0.000 0.000 0.289 389 S C 1.532 176.255 174.600 0.204 0.000 1.143 389 S CA -0.139 58.203 58.200 0.237 0.000 1.067 389 S CB 0.599 63.942 63.200 0.239 0.000 0.964 389 S HN 0.471 nan 8.310 nan 0.000 0.485 390 S N 4.642 120.433 115.700 0.151 0.000 2.399 390 S HA -0.171 4.299 4.470 0.000 0.000 0.231 390 S C 1.628 176.305 174.600 0.129 0.000 1.022 390 S CA 1.499 59.778 58.200 0.132 0.000 0.983 390 S CB -0.782 62.475 63.200 0.095 0.000 0.803 390 S HN 0.827 nan 8.310 nan 0.000 0.480 391 N N 2.320 121.088 118.700 0.113 0.000 2.188 391 N HA -0.097 4.643 4.740 0.000 0.000 0.184 391 N C 1.725 177.292 175.510 0.095 0.000 1.018 391 N CA 1.342 54.443 53.050 0.085 0.000 0.858 391 N CB -0.455 38.077 38.487 0.076 0.000 0.989 391 N HN 0.466 nan 8.380 nan 0.000 0.426 392 N N -0.587 118.208 118.700 0.158 0.000 2.142 392 N HA -0.127 4.613 4.740 0.000 0.000 0.186 392 N C 1.327 176.940 175.510 0.173 0.000 1.023 392 N CA 0.910 54.088 53.050 0.213 0.000 0.852 392 N CB -0.407 38.270 38.487 0.316 0.000 0.998 392 N HN 0.288 nan 8.380 nan 0.000 0.424 393 F N 0.623 120.515 119.950 -0.097 0.000 2.259 393 F HA 0.179 4.706 4.527 0.000 0.000 0.298 393 F C 2.096 177.692 175.800 -0.341 0.000 1.088 393 F CA 1.279 58.972 58.000 -0.512 0.000 1.358 393 F CB -0.686 37.931 39.000 -0.638 0.000 1.040 393 F HN 0.066 nan 8.300 nan 0.000 0.505 394 G N -0.091 108.620 108.800 -0.149 0.000 2.462 394 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 394 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 394 G C 1.856 176.611 174.900 -0.242 0.000 1.121 394 G CA 0.729 45.719 45.100 -0.183 0.000 0.758 394 G HN 0.570 nan 8.290 nan 0.000 0.559 395 A N 0.685 123.383 122.820 -0.204 0.000 1.940 395 A HA -0.020 4.300 4.320 0.000 0.000 0.219 395 A C 2.352 179.680 177.584 -0.426 0.000 1.176 395 A CA 1.462 53.405 52.037 -0.157 0.000 0.631 395 A CB -0.270 18.745 19.000 0.024 0.000 0.814 395 A HN 0.442 nan 8.150 nan 0.000 0.446 396 I N -0.890 119.206 120.570 -0.790 0.000 2.339 396 I HA -0.088 4.082 4.170 0.000 0.000 0.245 396 I C 2.363 178.075 176.117 -0.674 0.000 1.096 396 I CA 0.330 60.974 61.300 -1.092 0.000 1.408 396 I CB -0.347 36.943 38.000 -1.183 0.000 1.092 396 I HN 0.280 nan 8.210 nan 0.000 0.423 397 L N 1.484 122.318 121.223 -0.650 0.000 2.013 397 L HA -0.241 4.099 4.340 0.000 0.000 0.212 397 L C 2.642 179.371 176.870 -0.235 0.000 1.073 397 L CA 2.884 57.479 54.840 -0.408 0.000 0.753 397 L CB -0.891 40.989 42.059 -0.298 0.000 0.890 397 L HN 0.436 nan 8.230 nan 0.000 0.432 398 S N -1.253 114.328 115.700 -0.197 0.000 2.436 398 S HA -0.014 4.456 4.470 0.000 0.000 0.228 398 S C 0.996 175.532 174.600 -0.107 0.000 1.014 398 S CA 0.483 58.612 58.200 -0.118 0.000 0.950 398 S CB -0.327 62.825 63.200 -0.081 0.000 0.784 398 S HN 0.572 nan 8.310 nan 0.000 0.504 399 S N 0.000 115.614 115.700 -0.144 0.000 2.498 399 S HA 0.000 4.470 4.470 0.000 0.000 0.327 399 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 399 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 399 S HN 0.000 nan 8.310 nan 0.000 0.517