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 3cse_1_B DATA FIRST_RESID 3 DATA SEQUENCE KVPVVGIVAA LLPEMGIGFQ GNLPWRLAKE MKYFREVTTL TNDNSKQNVV DATA SEQUENCE IMGRKTWESI PQKFRPLPKR INVVVSRSFD GELRKVEDGI YHSNSLRNCL DATA SEQUENCE TALQSSLANE NKIERIYIIG GGEIYRQSMD LADHWLITKI MPLPETTIPQ DATA SEQUENCE MDTFLQKQEL EQRFYDNSDK LVDFLPSSIQ LEGRLTSQEW NGELVKGLPV DATA SEQUENCE QEKGYQFYFT LYTKKLEHHH HHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.588 176.600 -0.020 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 3 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 4 V N 3.539 123.433 119.914 -0.034 0.000 2.530 4 V HA 0.266 4.387 4.120 0.002 0.000 0.282 4 V C -1.964 174.100 176.094 -0.050 0.000 1.048 4 V CA -1.511 60.758 62.300 -0.053 0.000 0.997 4 V CB 1.056 32.838 31.823 -0.068 0.000 0.987 4 V HN 0.542 nan 8.190 nan 0.000 0.477 5 P HA 0.182 nan 4.420 nan 0.000 0.271 5 P C -0.861 176.391 177.300 -0.080 0.000 1.218 5 P CA -0.083 63.008 63.100 -0.014 0.000 0.780 5 P CB 0.557 32.276 31.700 0.032 0.000 0.901 6 V N 3.729 123.620 119.914 -0.039 0.000 2.384 6 V HA 0.334 4.455 4.120 0.002 0.000 0.287 6 V C -0.090 175.952 176.094 -0.087 0.000 1.020 6 V CA -0.445 61.800 62.300 -0.091 0.000 0.850 6 V CB 1.835 33.620 31.823 -0.064 0.000 0.987 6 V HN 0.213 nan 8.190 nan 0.000 0.436 7 V N 3.959 123.771 119.914 -0.170 0.000 2.482 7 V HA 0.638 4.760 4.120 0.002 0.000 0.295 7 V C 0.648 176.650 176.094 -0.154 0.000 1.026 7 V CA -0.516 61.719 62.300 -0.107 0.000 0.856 7 V CB 1.816 33.634 31.823 -0.008 0.000 1.001 7 V HN 0.918 nan 8.190 nan 0.000 0.424 8 G N 3.841 112.295 108.800 -0.577 0.000 2.432 8 G HA2 0.624 4.585 3.960 0.002 0.000 0.257 8 G HA3 0.624 4.585 3.960 0.002 0.000 0.257 8 G C -0.840 174.069 174.900 0.016 0.000 1.238 8 G CA -0.211 44.519 45.100 -0.617 0.000 0.838 8 G HN 0.744 nan 8.290 nan 0.000 0.547 9 I N 1.526 122.290 120.570 0.323 0.000 2.619 9 I HA 0.732 4.903 4.170 0.002 0.000 0.292 9 I C -1.200 175.170 176.117 0.422 0.000 1.100 9 I CA -0.894 60.652 61.300 0.409 0.000 1.043 9 I CB 2.131 40.377 38.000 0.409 0.000 1.239 9 I HN 0.518 nan 8.210 nan 0.000 0.420 10 V N 6.058 126.159 119.914 0.311 0.000 3.167 10 V HA 0.830 4.951 4.120 0.002 0.000 0.293 10 V C -1.511 174.678 176.094 0.157 0.000 1.379 10 V CA -0.110 62.302 62.300 0.187 0.000 1.019 10 V CB 2.183 33.887 31.823 -0.199 0.000 1.115 10 V HN 0.938 nan 8.190 nan 0.000 0.442 11 A N 4.059 126.973 122.820 0.157 0.000 2.303 11 A HA 1.018 5.339 4.320 0.002 0.000 0.320 11 A C -0.194 177.485 177.584 0.159 0.000 1.192 11 A CA 0.100 52.208 52.037 0.118 0.000 0.821 11 A CB 1.266 20.358 19.000 0.154 0.000 1.188 11 A HN 2.175 nan 8.150 nan 0.000 0.492 12 A N 2.085 124.897 122.820 -0.015 0.000 2.414 12 A HA 0.690 5.011 4.320 0.002 0.000 0.306 12 A C -1.129 176.389 177.584 -0.108 0.000 1.054 12 A CA -0.487 51.564 52.037 0.022 0.000 0.724 12 A CB 1.150 20.128 19.000 -0.038 0.000 1.267 12 A HN 1.302 nan 8.150 nan 0.000 0.418 13 L N 2.902 124.122 121.223 -0.005 0.000 2.265 13 L HA 0.495 4.836 4.340 0.002 0.000 0.288 13 L C -0.393 176.499 176.870 0.036 0.000 1.058 13 L CA -0.191 54.600 54.840 -0.081 0.000 0.809 13 L CB 0.469 42.579 42.059 0.085 0.000 1.179 13 L HN 0.678 nan 8.230 nan 0.000 0.429 14 L N 6.929 128.128 121.223 -0.040 0.000 2.464 14 L HA 0.285 4.626 4.340 0.002 0.000 0.264 14 L C -1.230 175.829 176.870 0.314 0.000 1.199 14 L CA -1.247 53.651 54.840 0.097 0.000 0.818 14 L CB 0.305 42.371 42.059 0.012 0.000 1.102 14 L HN 0.567 nan 8.230 nan 0.000 0.473 15 P HA 0.023 nan 4.420 nan 0.000 0.257 15 P C 0.461 177.848 177.300 0.146 0.000 1.241 15 P CA 0.467 63.719 63.100 0.254 0.000 0.816 15 P CB 0.442 32.263 31.700 0.201 0.000 1.150 16 E N 0.041 120.341 120.200 0.167 0.000 2.489 16 E HA 0.135 4.486 4.350 0.002 0.000 0.193 16 E C 0.819 177.563 176.600 0.240 0.000 1.057 16 E CA -0.120 56.364 56.400 0.140 0.000 0.866 16 E CB -0.402 29.370 29.700 0.120 0.000 0.916 16 E HN 0.261 nan 8.360 nan 0.000 0.500 17 M N 0.211 119.929 119.600 0.197 0.000 2.297 17 M HA -0.154 4.327 4.480 0.002 0.000 0.200 17 M C 0.497 176.944 176.300 0.246 0.000 0.414 17 M CA 0.654 56.040 55.300 0.144 0.000 0.449 17 M CB -1.794 30.812 32.600 0.009 0.000 1.436 17 M HN 0.074 nan 8.290 nan 0.000 0.912 18 G N 1.096 110.068 108.800 0.287 0.000 2.398 18 G HA2 0.453 4.414 3.960 0.002 0.000 0.246 18 G HA3 0.453 4.414 3.960 0.002 0.000 0.246 18 G C 0.767 175.675 174.900 0.013 0.000 1.289 18 G CA -0.054 45.007 45.100 -0.066 0.000 0.869 18 G HN 0.853 nan 8.290 nan 0.000 0.543 19 I N -0.194 120.271 120.570 -0.176 0.000 4.439 19 I HA 0.563 4.734 4.170 0.002 0.000 0.331 19 I C 0.591 176.557 176.117 -0.253 0.000 1.345 19 I CA -0.160 61.103 61.300 -0.061 0.000 1.193 19 I CB 0.856 38.884 38.000 0.045 0.000 1.221 19 I HN 0.614 nan 8.210 nan 0.000 0.429 20 G N 0.949 109.567 108.800 -0.304 0.000 2.601 20 G HA2 0.548 4.509 3.960 0.002 0.000 0.291 20 G HA3 0.548 4.509 3.960 0.002 0.000 0.291 20 G C -2.362 172.472 174.900 -0.110 0.000 1.456 20 G CA -0.458 44.489 45.100 -0.254 0.000 0.804 20 G HN 0.037 nan 8.290 nan 0.000 0.499 21 F N 0.321 120.117 119.950 -0.258 0.000 2.588 21 F HA 0.503 5.031 4.527 0.002 0.000 0.314 21 F C 0.544 176.263 175.800 -0.135 0.000 1.134 21 F CA -0.447 57.448 58.000 -0.176 0.000 0.961 21 F CB 2.066 40.975 39.000 -0.151 0.000 1.239 21 F HN 0.701 nan 8.300 nan 0.000 0.448 22 Q N 4.312 123.678 119.800 -0.724 0.000 2.434 22 Q HA -0.216 4.125 4.340 0.002 0.000 0.299 22 Q C 1.089 176.910 176.000 -0.299 0.000 1.286 22 Q CA 1.279 56.725 55.803 -0.594 0.000 0.872 22 Q CB -1.485 26.793 28.738 -0.766 0.000 1.193 22 Q HN 1.567 nan 8.270 nan 0.000 0.466 23 G N -1.315 107.352 108.800 -0.222 0.000 2.179 23 G HA2 -0.297 3.664 3.960 0.002 0.000 0.260 23 G HA3 -0.297 3.664 3.960 0.002 0.000 0.260 23 G C 0.062 174.876 174.900 -0.144 0.000 0.977 23 G CA 0.380 45.386 45.100 -0.156 0.000 0.641 23 G HN 0.424 nan 8.290 nan 0.000 0.533 24 N N -0.693 117.913 118.700 -0.156 0.000 2.653 24 N HA 0.658 5.399 4.740 0.002 0.000 0.294 24 N C 0.179 175.553 175.510 -0.227 0.000 1.305 24 N CA -0.734 52.219 53.050 -0.162 0.000 0.827 24 N CB 1.062 39.471 38.487 -0.130 0.000 1.415 24 N HN 0.147 nan 8.380 nan 0.000 0.546 25 L N 1.185 122.221 121.223 -0.310 0.000 2.436 25 L HA 0.269 4.611 4.340 0.002 0.000 0.265 25 L C -1.384 175.107 176.870 -0.632 0.000 1.168 25 L CA -1.208 53.282 54.840 -0.584 0.000 0.815 25 L CB 0.378 42.024 42.059 -0.690 0.000 1.109 25 L HN 0.362 nan 8.230 nan 0.000 0.462 26 P HA 0.074 nan 4.420 nan 0.000 0.257 26 P C -1.365 175.751 177.300 -0.306 0.000 1.281 26 P CA 0.134 62.920 63.100 -0.523 0.000 0.826 26 P CB 0.075 31.528 31.700 -0.412 0.000 1.237 27 W N -1.706 119.533 121.300 -0.103 0.000 3.025 27 W HA 0.690 5.351 4.660 0.002 0.000 0.343 27 W C -1.164 175.296 176.519 -0.098 0.000 1.246 27 W CA -1.288 55.982 57.345 -0.125 0.000 1.178 27 W CB 0.681 29.915 29.460 -0.377 0.000 1.463 27 W HN -0.421 nan 8.180 nan 0.000 0.578 28 R N 1.765 122.409 120.500 0.239 0.000 2.521 28 R HA 0.621 4.962 4.340 0.002 0.000 0.295 28 R C -2.183 174.220 176.300 0.173 0.000 1.183 28 R CA -0.415 55.779 56.100 0.156 0.000 0.957 28 R CB 0.532 30.888 30.300 0.093 0.000 1.171 28 R HN 0.715 nan 8.270 nan 0.000 0.494 29 L N 4.626 125.941 121.223 0.153 0.000 2.353 29 L HA 0.532 4.873 4.340 0.002 0.000 0.270 29 L C 0.927 177.855 176.870 0.097 0.000 1.003 29 L CA -0.658 54.222 54.840 0.067 0.000 0.862 29 L CB 2.009 43.927 42.059 -0.234 0.000 1.221 29 L HN 0.866 nan 8.230 nan 0.000 0.430 30 A N 2.669 125.567 122.820 0.131 0.000 2.015 30 A HA -0.109 4.212 4.320 0.002 0.000 0.219 30 A C 2.068 179.752 177.584 0.166 0.000 1.163 30 A CA 1.322 53.435 52.037 0.127 0.000 0.646 30 A CB -0.108 18.957 19.000 0.109 0.000 0.806 30 A HN 0.737 nan 8.150 nan 0.000 0.448 31 K N -0.608 119.934 120.400 0.237 0.000 2.217 31 K HA -0.054 4.267 4.320 0.002 0.000 0.202 31 K C 2.004 178.858 176.600 0.422 0.000 1.051 31 K CA 0.926 57.404 56.287 0.319 0.000 0.952 31 K CB 0.017 32.745 32.500 0.381 0.000 0.736 31 K HN 0.406 nan 8.250 nan 0.000 0.453 32 E N 1.042 121.430 120.200 0.314 0.000 2.046 32 E HA -0.163 4.188 4.350 0.002 0.000 0.190 32 E C 1.940 178.717 176.600 0.296 0.000 0.982 32 E CA 1.054 57.604 56.400 0.251 0.000 0.800 32 E CB 0.051 29.623 29.700 -0.212 0.000 0.756 32 E HN 0.108 nan 8.360 nan 0.000 0.449 33 M N 1.541 121.261 119.600 0.201 0.000 2.108 33 M HA -0.172 4.309 4.480 0.002 0.000 0.261 33 M C 2.102 178.543 176.300 0.235 0.000 1.066 33 M CA 1.817 57.239 55.300 0.203 0.000 1.107 33 M CB -0.314 32.355 32.600 0.115 0.000 1.356 33 M HN -0.079 nan 8.290 nan 0.000 0.406 34 K N -1.490 119.025 120.400 0.191 0.000 2.057 34 K HA -0.234 4.087 4.320 0.002 0.000 0.207 34 K C 2.166 178.835 176.600 0.116 0.000 1.049 34 K CA 1.730 58.092 56.287 0.125 0.000 0.931 34 K CB -0.605 31.972 32.500 0.128 0.000 0.714 34 K HN 0.502 nan 8.250 nan 0.000 0.440 35 Y N 0.367 120.689 120.300 0.036 0.000 2.128 35 Y HA -0.309 4.242 4.550 0.002 0.000 0.284 35 Y C 1.967 177.812 175.900 -0.092 0.000 1.154 35 Y CA 2.186 60.204 58.100 -0.136 0.000 1.149 35 Y CB -0.422 37.825 38.460 -0.354 0.000 0.976 35 Y HN 0.192 nan 8.280 nan 0.000 0.505 36 F N 0.795 120.750 119.950 0.009 0.000 2.126 36 F HA -0.218 4.310 4.527 0.002 0.000 0.299 36 F C 2.670 178.346 175.800 -0.207 0.000 1.096 36 F CA 2.132 60.069 58.000 -0.104 0.000 1.255 36 F CB -0.471 38.547 39.000 0.031 0.000 0.997 36 F HN -0.046 nan 8.300 nan 0.000 0.479 37 R N 0.472 120.875 120.500 -0.161 0.000 2.073 37 R HA -0.168 4.173 4.340 0.002 0.000 0.234 37 R C 2.223 178.300 176.300 -0.372 0.000 1.134 37 R CA 2.095 58.011 56.100 -0.306 0.000 0.952 37 R CB -0.410 29.841 30.300 -0.082 0.000 0.850 37 R HN 0.414 nan 8.270 nan 0.000 0.433 38 E N -0.357 119.663 120.200 -0.300 0.000 2.051 38 E HA -0.162 4.189 4.350 0.002 0.000 0.192 38 E C 2.037 178.397 176.600 -0.401 0.000 0.991 38 E CA 1.556 57.783 56.400 -0.288 0.000 0.799 38 E CB 0.027 29.593 29.700 -0.224 0.000 0.748 38 E HN 0.165 nan 8.360 nan 0.000 0.449 39 V N 1.450 121.011 119.914 -0.588 0.000 2.295 39 V HA -0.260 3.861 4.120 0.002 0.000 0.246 39 V C 2.706 178.399 176.094 -0.667 0.000 1.049 39 V CA 2.275 64.194 62.300 -0.636 0.000 1.024 39 V CB -0.912 30.387 31.823 -0.873 0.000 0.648 39 V HN 0.510 nan 8.190 nan 0.000 0.447 40 T N -3.824 110.208 114.554 -0.870 0.000 3.023 40 T HA -0.116 4.235 4.350 0.002 0.000 0.266 40 T C 1.669 176.128 174.700 -0.403 0.000 1.093 40 T CA 1.646 63.226 62.100 -0.868 0.000 1.129 40 T CB -0.233 68.008 68.868 -1.044 0.000 0.899 40 T HN 0.439 nan 8.240 nan 0.000 0.491 41 T N 1.615 115.957 114.554 -0.353 0.000 2.901 41 T HA 0.357 4.708 4.350 0.002 0.000 0.252 41 T C 0.704 175.318 174.700 -0.142 0.000 1.035 41 T CA 0.099 62.080 62.100 -0.199 0.000 1.142 41 T CB -0.236 68.521 68.868 -0.185 0.000 0.869 41 T HN 0.291 nan 8.240 nan 0.000 0.442 42 L N 2.558 123.682 121.223 -0.165 0.000 2.439 42 L HA 0.354 4.695 4.340 0.002 0.000 0.269 42 L C 0.677 177.492 176.870 -0.093 0.000 1.179 42 L CA -0.337 54.431 54.840 -0.120 0.000 0.828 42 L CB 0.542 42.522 42.059 -0.132 0.000 1.106 42 L HN 0.292 nan 8.230 nan 0.000 0.467 43 T N -2.540 111.969 114.554 -0.075 0.000 2.906 43 T HA 0.331 4.682 4.350 0.002 0.000 0.295 43 T C 0.446 175.105 174.700 -0.069 0.000 1.075 43 T CA -0.927 61.133 62.100 -0.067 0.000 1.005 43 T CB 1.670 70.505 68.868 -0.053 0.000 1.136 43 T HN 0.367 nan 8.240 nan 0.000 0.498 44 N N 0.502 119.158 118.700 -0.074 0.000 2.300 44 N HA 0.019 4.760 4.740 0.002 0.000 0.179 44 N C -0.025 175.454 175.510 -0.051 0.000 1.016 44 N CA 0.771 53.782 53.050 -0.065 0.000 0.876 44 N CB -0.083 38.359 38.487 -0.075 0.000 0.979 44 N HN 0.750 nan 8.380 nan 0.000 0.432 45 D N 0.690 121.060 120.400 -0.050 0.000 2.373 45 D HA 0.147 4.788 4.640 0.002 0.000 0.227 45 D C -0.005 176.273 176.300 -0.037 0.000 1.091 45 D CA -0.277 53.699 54.000 -0.040 0.000 0.840 45 D CB 0.291 41.068 40.800 -0.039 0.000 1.060 45 D HN -0.136 nan 8.370 nan 0.000 0.502 46 N N 1.465 120.146 118.700 -0.032 0.000 2.449 46 N HA -0.097 4.644 4.740 0.002 0.000 0.191 46 N C 1.410 176.905 175.510 -0.025 0.000 1.161 46 N CA 0.148 53.180 53.050 -0.030 0.000 0.863 46 N CB 0.249 38.719 38.487 -0.028 0.000 0.980 46 N HN 0.434 nan 8.380 nan 0.000 0.458 47 S N -0.952 114.734 115.700 -0.023 0.000 2.527 47 S HA 0.094 4.565 4.470 0.002 0.000 0.222 47 S C 0.700 175.287 174.600 -0.021 0.000 0.985 47 S CA 0.242 58.430 58.200 -0.020 0.000 0.921 47 S CB 0.341 63.530 63.200 -0.018 0.000 0.772 47 S HN 0.067 nan 8.310 nan 0.000 0.529 48 K N 0.618 121.002 120.400 -0.027 0.000 2.185 48 K HA 0.513 4.834 4.320 0.002 0.000 0.240 48 K C -0.389 176.196 176.600 -0.026 0.000 0.983 48 K CA -0.686 55.584 56.287 -0.028 0.000 0.873 48 K CB 1.248 33.726 32.500 -0.036 0.000 1.118 48 K HN 0.240 nan 8.250 nan 0.000 0.441 49 Q N 0.640 120.427 119.800 -0.022 0.000 2.416 49 Q HA 0.351 4.692 4.340 0.002 0.000 0.279 49 Q C -0.802 175.190 176.000 -0.012 0.000 1.101 49 Q CA -1.140 54.654 55.803 -0.015 0.000 0.830 49 Q CB 1.769 30.506 28.738 -0.003 0.000 1.402 49 Q HN 0.459 nan 8.270 nan 0.000 0.445 50 N N -0.086 118.620 118.700 0.009 0.000 2.489 50 N HA 0.397 5.138 4.740 0.002 0.000 0.284 50 N C -0.891 174.649 175.510 0.050 0.000 1.158 50 N CA -0.300 52.775 53.050 0.042 0.000 0.965 50 N CB 1.491 40.076 38.487 0.164 0.000 1.195 50 N HN 0.183 nan 8.380 nan 0.000 0.506 51 V N 0.833 120.776 119.914 0.048 0.000 2.617 51 V HA 0.395 4.516 4.120 0.002 0.000 0.298 51 V C 0.103 176.275 176.094 0.131 0.000 1.048 51 V CA -0.783 61.549 62.300 0.053 0.000 0.964 51 V CB 1.690 33.511 31.823 -0.004 0.000 1.004 51 V HN 0.479 nan 8.190 nan 0.000 0.466 52 V N 3.074 123.070 119.914 0.137 0.000 2.444 52 V HA 0.674 4.795 4.120 0.002 0.000 0.294 52 V C -0.595 175.599 176.094 0.166 0.000 1.022 52 V CA -0.544 61.869 62.300 0.188 0.000 0.850 52 V CB 1.317 33.260 31.823 0.201 0.000 0.992 52 V HN 0.646 nan 8.190 nan 0.000 0.426 53 I N 6.752 127.412 120.570 0.150 0.000 2.412 53 I HA 0.712 4.883 4.170 0.002 0.000 0.296 53 I C 0.075 176.262 176.117 0.117 0.000 0.987 53 I CA -0.548 60.822 61.300 0.116 0.000 1.180 53 I CB 1.884 39.927 38.000 0.071 0.000 1.340 53 I HN 0.877 nan 8.210 nan 0.000 0.455 54 M N 3.876 123.542 119.600 0.109 0.000 2.569 54 M HA 0.714 5.196 4.480 0.002 0.000 0.279 54 M C -0.576 175.755 176.300 0.052 0.000 1.253 54 M CA -0.721 54.627 55.300 0.080 0.000 0.867 54 M CB 1.920 34.617 32.600 0.162 0.000 1.727 54 M HN 0.486 nan 8.290 nan 0.000 0.467 55 G N 0.818 109.618 108.800 -0.001 0.000 2.539 55 G HA2 0.262 4.223 3.960 0.002 0.000 0.258 55 G HA3 0.262 4.223 3.960 0.002 0.000 0.258 55 G C 0.402 175.318 174.900 0.028 0.000 1.202 55 G CA -0.539 44.547 45.100 -0.023 0.000 0.851 55 G HN 0.914 nan 8.290 nan 0.000 0.556 56 R N 0.647 121.128 120.500 -0.031 0.000 2.091 56 R HA -0.082 4.259 4.340 0.002 0.000 0.238 56 R C 2.146 178.505 176.300 0.097 0.000 1.136 56 R CA 1.612 57.720 56.100 0.014 0.000 0.959 56 R CB -0.330 29.875 30.300 -0.160 0.000 0.856 56 R HN 0.637 nan 8.270 nan 0.000 0.437 57 K N -0.729 119.684 120.400 0.022 0.000 2.097 57 K HA -0.046 4.275 4.320 0.002 0.000 0.205 57 K C 2.089 178.706 176.600 0.027 0.000 1.050 57 K CA 1.766 58.061 56.287 0.014 0.000 0.938 57 K CB -0.101 32.381 32.500 -0.031 0.000 0.718 57 K HN 0.181 nan 8.250 nan 0.000 0.442 58 T N 0.923 115.496 114.554 0.031 0.000 2.684 58 T HA -0.200 4.151 4.350 0.002 0.000 0.267 58 T C 1.218 175.976 174.700 0.097 0.000 1.036 58 T CA 1.151 63.268 62.100 0.028 0.000 1.148 58 T CB -0.261 68.608 68.868 0.002 0.000 0.863 58 T HN 0.476 nan 8.240 nan 0.000 0.436 59 W N 2.100 123.399 121.300 -0.000 0.000 2.358 59 W HA -0.112 4.549 4.660 0.003 0.000 0.303 59 W C 1.736 178.270 176.519 0.025 0.000 1.208 59 W CA 1.219 58.586 57.345 0.038 0.000 1.274 59 W CB -0.196 29.305 29.460 0.069 0.000 1.138 59 W HN 0.386 nan 8.180 nan 0.000 0.515 60 E N 0.111 120.375 120.200 0.107 0.000 2.268 60 E HA -0.176 4.175 4.350 0.002 0.000 0.195 60 E C 2.294 178.819 176.600 -0.124 0.000 0.995 60 E CA 1.535 57.927 56.400 -0.014 0.000 0.836 60 E CB -0.130 29.620 29.700 0.083 0.000 0.763 60 E HN 0.227 nan 8.360 nan 0.000 0.491 61 S N 0.238 115.873 115.700 -0.108 0.000 2.496 61 S HA 0.019 4.490 4.470 0.002 0.000 0.224 61 S C 0.937 175.445 174.600 -0.153 0.000 0.996 61 S CA -0.120 58.007 58.200 -0.122 0.000 0.927 61 S CB -0.152 62.987 63.200 -0.100 0.000 0.774 61 S HN 0.040 nan 8.310 nan 0.000 0.524 62 I N 3.071 123.516 120.570 -0.208 0.000 2.496 62 I HA 0.264 4.435 4.170 0.002 0.000 0.285 62 I C -2.368 173.607 176.117 -0.236 0.000 1.080 62 I CA -2.468 58.719 61.300 -0.189 0.000 1.404 62 I CB 0.678 38.534 38.000 -0.240 0.000 1.403 62 I HN 0.003 nan 8.210 nan 0.000 0.539 63 P HA -0.046 nan 4.420 nan 0.000 0.262 63 P C 0.192 177.295 177.300 -0.327 0.000 1.182 63 P CA 0.237 63.146 63.100 -0.318 0.000 0.761 63 P CB 0.431 31.778 31.700 -0.589 0.000 0.795 64 Q N 2.453 122.077 119.800 -0.293 0.000 2.173 64 Q HA -0.247 4.094 4.340 0.002 0.000 0.208 64 Q C 1.249 177.139 176.000 -0.182 0.000 0.989 64 Q CA 1.686 57.354 55.803 -0.225 0.000 0.872 64 Q CB -0.241 28.401 28.738 -0.159 0.000 0.909 64 Q HN 0.497 nan 8.270 nan 0.000 0.420 65 K N -0.612 119.630 120.400 -0.262 0.000 2.486 65 K HA -0.027 4.294 4.320 0.002 0.000 0.194 65 K C 0.624 177.289 176.600 0.108 0.000 1.033 65 K CA 0.328 56.534 56.287 -0.134 0.000 1.004 65 K CB 0.355 32.730 32.500 -0.208 0.000 0.798 65 K HN 0.100 nan 8.250 nan 0.000 0.495 66 F N 1.001 120.906 119.950 -0.075 0.000 2.678 66 F HA 0.169 4.697 4.527 0.002 0.000 0.305 66 F C 0.529 176.285 175.800 -0.073 0.000 1.090 66 F CA -0.383 57.584 58.000 -0.056 0.000 1.272 66 F CB 0.099 39.069 39.000 -0.051 0.000 1.060 66 F HN -0.097 nan 8.300 nan 0.000 0.576 67 R N 0.768 121.288 120.500 0.033 0.000 2.750 67 R HA 0.606 4.947 4.340 0.002 0.000 0.281 67 R C -3.049 173.295 176.300 0.073 0.000 0.972 67 R CA -1.711 54.347 56.100 -0.070 0.000 0.912 67 R CB 1.134 31.067 30.300 -0.612 0.000 1.187 67 R HN -0.220 nan 8.270 nan 0.000 0.464 68 P HA 0.072 nan 4.420 nan 0.000 0.272 68 P C -0.256 177.174 177.300 0.217 0.000 1.230 68 P CA -0.397 62.933 63.100 0.384 0.000 0.788 68 P CB 0.701 32.650 31.700 0.414 0.000 0.949 69 L N 3.157 124.515 121.223 0.224 0.000 2.534 69 L HA 0.108 4.450 4.340 0.002 0.000 0.271 69 L C -1.838 175.094 176.870 0.102 0.000 1.178 69 L CA -1.583 53.346 54.840 0.149 0.000 0.907 69 L CB -0.589 41.570 42.059 0.167 0.000 1.164 69 L HN 0.228 nan 8.230 nan 0.000 0.482 70 P HA -0.002 nan 4.420 nan 0.000 0.267 70 P C -0.146 177.162 177.300 0.013 0.000 1.200 70 P CA -0.113 63.009 63.100 0.038 0.000 0.772 70 P CB 0.384 32.093 31.700 0.015 0.000 0.855 71 K N -0.872 119.538 120.400 0.017 0.000 3.341 71 K HA -0.215 4.106 4.320 0.002 0.000 0.305 71 K C -0.192 176.408 176.600 0.000 0.000 1.270 71 K CA 1.019 57.306 56.287 0.001 0.000 0.897 71 K CB -1.325 31.162 32.500 -0.022 0.000 1.264 71 K HN 0.591 nan 8.250 nan 0.000 0.468 72 R N -0.062 120.453 120.500 0.025 0.000 2.673 72 R HA 0.485 4.826 4.340 0.002 0.000 0.281 72 R C -0.020 176.326 176.300 0.077 0.000 0.991 72 R CA -0.885 55.236 56.100 0.036 0.000 0.896 72 R CB 1.465 31.777 30.300 0.020 0.000 1.201 72 R HN 0.000 nan 8.270 nan 0.000 0.457 73 I N 2.734 123.349 120.570 0.075 0.000 2.587 73 I HA 0.021 4.192 4.170 0.002 0.000 0.284 73 I C -0.256 175.943 176.117 0.138 0.000 1.134 73 I CA 0.142 61.508 61.300 0.110 0.000 1.410 73 I CB 0.314 38.347 38.000 0.055 0.000 1.392 73 I HN 0.432 nan 8.210 nan 0.000 0.545 74 N N 5.525 124.337 118.700 0.187 0.000 2.430 74 N HA 0.484 5.225 4.740 0.002 0.000 0.292 74 N C -1.047 174.569 175.510 0.176 0.000 1.051 74 N CA -0.383 52.784 53.050 0.194 0.000 0.917 74 N CB 2.018 40.657 38.487 0.253 0.000 1.164 74 N HN 0.202 nan 8.380 nan 0.000 0.484 75 V N 2.098 122.098 119.914 0.143 0.000 2.487 75 V HA 0.453 4.574 4.120 0.002 0.000 0.298 75 V C -0.451 175.701 176.094 0.098 0.000 1.028 75 V CA -0.807 61.571 62.300 0.129 0.000 0.860 75 V CB 1.717 33.595 31.823 0.091 0.000 0.991 75 V HN 0.322 nan 8.190 nan 0.000 0.427 76 V N 5.447 125.403 119.914 0.070 0.000 2.417 76 V HA 0.528 4.649 4.120 0.002 0.000 0.291 76 V C -0.059 176.128 176.094 0.155 0.000 1.024 76 V CA -0.726 61.600 62.300 0.044 0.000 0.861 76 V CB 1.947 33.648 31.823 -0.204 0.000 0.985 76 V HN 0.750 nan 8.190 nan 0.000 0.436 77 V N 2.150 122.099 119.914 0.059 0.000 2.427 77 V HA 0.934 5.056 4.120 0.002 0.000 0.286 77 V C -0.137 175.800 176.094 -0.261 0.000 1.034 77 V CA -0.082 62.212 62.300 -0.011 0.000 0.893 77 V CB 1.420 33.238 31.823 -0.008 0.000 0.982 77 V HN 0.879 nan 8.190 nan 0.000 0.452 78 S N 3.695 119.064 115.700 -0.551 0.000 2.536 78 S HA 0.522 4.994 4.470 0.002 0.000 0.271 78 S C 0.474 174.753 174.600 -0.535 0.000 1.134 78 S CA -0.858 56.838 58.200 -0.840 0.000 0.897 78 S CB 2.180 64.236 63.200 -1.906 0.000 1.094 78 S HN 0.857 nan 8.310 nan 0.000 0.473 79 R N 1.466 121.763 120.500 -0.338 0.000 2.276 79 R HA 0.011 4.352 4.340 0.002 0.000 0.203 79 R C 1.823 178.027 176.300 -0.160 0.000 1.017 79 R CA 1.165 57.158 56.100 -0.179 0.000 1.010 79 R CB -0.167 30.061 30.300 -0.119 0.000 0.900 79 R HN 0.729 nan 8.270 nan 0.000 0.469 80 S N -0.220 115.325 115.700 -0.257 0.000 2.562 80 S HA 0.061 4.532 4.470 0.002 0.000 0.221 80 S C 0.540 175.168 174.600 0.047 0.000 0.975 80 S CA -0.070 58.060 58.200 -0.117 0.000 0.918 80 S CB -0.067 63.050 63.200 -0.137 0.000 0.772 80 S HN -0.055 nan 8.310 nan 0.000 0.531 81 F N 2.046 121.965 119.950 -0.052 0.000 2.348 81 F HA 0.524 5.052 4.527 0.002 0.000 0.308 81 F C 1.441 177.238 175.800 -0.006 0.000 1.175 81 F CA -1.705 56.277 58.000 -0.031 0.000 1.080 81 F CB 0.088 39.051 39.000 -0.061 0.000 1.341 81 F HN -0.022 nan 8.300 nan 0.000 0.518 82 D N -1.291 119.245 120.400 0.226 0.000 2.463 82 D HA 0.306 4.947 4.640 0.002 0.000 0.237 82 D C 0.844 177.197 176.300 0.088 0.000 1.013 82 D CA 0.941 55.011 54.000 0.116 0.000 0.910 82 D CB 0.852 41.696 40.800 0.072 0.000 1.080 82 D HN 0.612 nan 8.370 nan 0.000 0.498 83 G N -0.048 108.810 108.800 0.098 0.000 2.494 83 G HA2 0.177 4.138 3.960 0.002 0.000 0.308 83 G HA3 0.177 4.138 3.960 0.002 0.000 0.308 83 G C -0.093 174.856 174.900 0.083 0.000 1.263 83 G CA 0.068 45.212 45.100 0.073 0.000 0.840 83 G HN 0.053 nan 8.290 nan 0.000 0.479 84 E N -1.291 118.946 120.200 0.062 0.000 2.318 84 E HA 0.303 4.654 4.350 0.002 0.000 0.193 84 E C 0.223 176.863 176.600 0.066 0.000 0.998 84 E CA 0.448 56.881 56.400 0.055 0.000 0.859 84 E CB 0.614 30.333 29.700 0.033 0.000 0.812 84 E HN 0.419 nan 8.360 nan 0.000 0.492 85 L N 0.795 122.066 121.223 0.079 0.000 2.845 85 L HA 0.354 4.695 4.340 0.002 0.000 0.253 85 L C -1.752 175.223 176.870 0.174 0.000 0.959 85 L CA -0.266 54.639 54.840 0.109 0.000 1.001 85 L CB 1.781 43.854 42.059 0.023 0.000 1.374 85 L HN 0.093 nan 8.230 nan 0.000 0.469 86 R N 3.592 124.212 120.500 0.200 0.000 2.532 86 R HA 0.502 4.843 4.340 0.002 0.000 0.297 86 R C -0.937 175.337 176.300 -0.043 0.000 0.984 86 R CA -0.825 55.325 56.100 0.083 0.000 0.884 86 R CB 1.630 31.926 30.300 -0.007 0.000 1.182 86 R HN 0.567 nan 8.270 nan 0.000 0.442 87 K N 3.642 123.906 120.400 -0.227 0.000 2.412 87 K HA 0.074 4.395 4.320 0.002 0.000 0.284 87 K C 0.541 176.848 176.600 -0.489 0.000 1.046 87 K CA -0.017 55.842 56.287 -0.714 0.000 0.999 87 K CB 0.882 33.016 32.500 -0.611 0.000 0.941 87 K HN 0.553 nan 8.250 nan 0.000 0.474 88 V N -0.042 119.526 119.914 -0.578 0.000 3.572 88 V HA 0.362 4.483 4.120 0.002 0.000 0.260 88 V C 0.270 176.124 176.094 -0.399 0.000 1.324 88 V CA 0.046 62.037 62.300 -0.516 0.000 1.068 88 V CB 0.253 31.589 31.823 -0.812 0.000 0.837 88 V HN 0.698 nan 8.190 nan 0.000 0.450 89 E N 0.031 119.999 120.200 -0.386 0.000 2.439 89 E HA 0.290 4.641 4.350 0.002 0.000 0.279 89 E C -1.712 174.757 176.600 -0.217 0.000 1.077 89 E CA -0.589 55.668 56.400 -0.239 0.000 0.849 89 E CB 1.892 31.489 29.700 -0.173 0.000 1.408 89 E HN 0.254 nan 8.360 nan 0.000 0.457 90 D N 0.123 120.448 120.400 -0.124 0.000 2.450 90 D HA 0.261 4.902 4.640 0.002 0.000 0.247 90 D C 1.111 177.383 176.300 -0.048 0.000 1.162 90 D CA 1.721 55.670 54.000 -0.084 0.000 0.879 90 D CB 0.561 41.338 40.800 -0.039 0.000 1.163 90 D HN 0.739 nan 8.370 nan 0.000 0.472 91 G N 2.243 111.024 108.800 -0.032 0.000 2.179 91 G HA2 -0.269 3.692 3.960 0.002 0.000 0.260 91 G HA3 -0.269 3.692 3.960 0.002 0.000 0.260 91 G C 0.355 175.283 174.900 0.046 0.000 0.977 91 G CA -0.050 45.079 45.100 0.048 0.000 0.641 91 G HN 0.541 nan 8.290 nan 0.000 0.533 92 I N -0.016 120.483 120.570 -0.119 0.000 2.447 92 I HA 0.523 4.694 4.170 0.002 0.000 0.287 92 I C -0.543 175.355 176.117 -0.366 0.000 1.023 92 I CA -1.140 60.059 61.300 -0.168 0.000 1.083 92 I CB 1.541 39.379 38.000 -0.269 0.000 1.245 92 I HN 0.006 nan 8.210 nan 0.000 0.434 93 Y N 3.855 124.073 120.300 -0.137 0.000 2.487 93 Y HA 0.491 5.042 4.550 0.001 0.000 0.337 93 Y C 0.020 175.896 175.900 -0.041 0.000 1.076 93 Y CA -0.446 57.580 58.100 -0.124 0.000 1.115 93 Y CB 1.674 40.104 38.460 -0.049 0.000 1.235 93 Y HN 0.452 nan 8.280 nan 0.000 0.468 94 H N 0.354 119.354 119.070 -0.116 0.000 2.524 94 H HA 0.551 5.108 4.556 0.002 0.000 0.353 94 H C -1.031 174.321 175.328 0.039 0.000 1.136 94 H CA -0.842 55.082 56.048 -0.207 0.000 1.193 94 H CB 2.185 31.473 29.762 -0.789 0.000 1.558 94 H HN 0.522 nan 8.280 nan 0.000 0.515 95 S N 1.517 117.414 115.700 0.328 0.000 2.540 95 S HA 0.055 4.526 4.470 0.002 0.000 0.275 95 S C 0.069 174.813 174.600 0.240 0.000 1.123 95 S CA -1.014 57.323 58.200 0.229 0.000 0.907 95 S CB 0.798 64.080 63.200 0.136 0.000 1.081 95 S HN 0.866 nan 8.310 nan 0.000 0.476 96 N N 2.241 121.035 118.700 0.157 0.000 2.313 96 N HA 0.160 4.901 4.740 0.002 0.000 0.207 96 N C -0.415 175.109 175.510 0.024 0.000 1.141 96 N CA -0.189 52.904 53.050 0.071 0.000 0.830 96 N CB 0.512 39.044 38.487 0.076 0.000 1.008 96 N HN 0.306 nan 8.380 nan 0.000 0.481 97 S N 0.014 115.734 115.700 0.033 0.000 2.653 97 S HA 0.228 4.699 4.470 0.002 0.000 0.268 97 S C 0.301 174.914 174.600 0.021 0.000 1.153 97 S CA -0.783 57.428 58.200 0.018 0.000 1.036 97 S CB 0.275 63.487 63.200 0.020 0.000 1.103 97 S HN 0.078 nan 8.310 nan 0.000 0.466 98 L N 6.223 127.454 121.223 0.014 0.000 1.997 98 L HA -0.016 4.326 4.340 0.002 0.000 0.216 98 L C 2.317 179.199 176.870 0.020 0.000 1.074 98 L CA 2.095 56.946 54.840 0.020 0.000 0.763 98 L CB -0.418 41.654 42.059 0.022 0.000 0.890 98 L HN 0.798 nan 8.230 nan 0.000 0.434 99 R N -0.998 119.514 120.500 0.020 0.000 2.093 99 R HA -0.040 4.301 4.340 0.002 0.000 0.224 99 R C 1.970 178.276 176.300 0.011 0.000 1.101 99 R CA 1.169 57.280 56.100 0.018 0.000 0.979 99 R CB -0.391 29.921 30.300 0.020 0.000 0.877 99 R HN 0.446 nan 8.270 nan 0.000 0.441 100 N N 0.615 119.322 118.700 0.013 0.000 2.331 100 N HA -0.136 4.605 4.740 0.002 0.000 0.180 100 N C 2.019 177.533 175.510 0.006 0.000 1.019 100 N CA 1.264 54.320 53.050 0.010 0.000 0.881 100 N CB -0.488 38.007 38.487 0.015 0.000 0.972 100 N HN 0.376 nan 8.380 nan 0.000 0.435 101 C N 0.345 119.652 119.300 0.011 0.000 2.429 101 C HA 0.054 4.515 4.460 0.002 0.000 0.277 101 C C 2.523 177.503 174.990 -0.017 0.000 1.262 101 C CA 0.241 59.260 59.018 0.001 0.000 1.733 101 C CB -1.309 26.442 27.740 0.019 0.000 2.010 101 C HN 0.337 nan 8.230 nan 0.000 0.483 102 L N 0.872 122.089 121.223 -0.011 0.000 2.109 102 L HA -0.072 4.269 4.340 0.002 0.000 0.207 102 L C 3.082 179.938 176.870 -0.024 0.000 1.086 102 L CA 1.985 56.813 54.840 -0.020 0.000 0.760 102 L CB -0.869 41.185 42.059 -0.009 0.000 0.910 102 L HN 0.409 nan 8.230 nan 0.000 0.437 103 T N -0.066 114.478 114.554 -0.016 0.000 2.720 103 T HA -0.234 4.118 4.350 0.002 0.000 0.268 103 T C 1.923 176.609 174.700 -0.024 0.000 1.037 103 T CA 1.499 63.589 62.100 -0.017 0.000 1.144 103 T CB -0.217 68.645 68.868 -0.010 0.000 0.864 103 T HN 0.466 nan 8.240 nan 0.000 0.444 104 A N 0.957 123.761 122.820 -0.027 0.000 1.898 104 A HA 0.082 4.403 4.320 0.002 0.000 0.216 104 A C 2.252 179.800 177.584 -0.059 0.000 1.181 104 A CA 1.094 53.109 52.037 -0.036 0.000 0.620 104 A CB -0.741 18.240 19.000 -0.032 0.000 0.819 104 A HN 0.482 nan 8.150 nan 0.000 0.442 105 L N -0.262 120.918 121.223 -0.072 0.000 2.291 105 L HA -0.151 4.191 4.340 0.002 0.000 0.214 105 L C 2.426 179.253 176.870 -0.071 0.000 1.120 105 L CA 0.597 55.380 54.840 -0.094 0.000 0.799 105 L CB -0.376 41.624 42.059 -0.098 0.000 0.925 105 L HN 0.412 nan 8.230 nan 0.000 0.446 106 Q N -0.403 119.366 119.800 -0.052 0.000 2.437 106 Q HA -0.068 4.273 4.340 0.002 0.000 0.210 106 Q C 1.198 177.176 176.000 -0.036 0.000 0.972 106 Q CA 0.415 56.193 55.803 -0.042 0.000 0.903 106 Q CB -0.213 28.505 28.738 -0.032 0.000 0.967 106 Q HN 0.325 nan 8.270 nan 0.000 0.486 107 S N 1.459 117.137 115.700 -0.037 0.000 2.466 107 S HA 0.045 4.516 4.470 0.002 0.000 0.286 107 S C 1.348 175.931 174.600 -0.030 0.000 1.221 107 S CA 0.059 58.241 58.200 -0.029 0.000 1.091 107 S CB 0.505 63.688 63.200 -0.027 0.000 0.956 107 S HN 0.386 nan 8.310 nan 0.000 0.501 108 S N 5.759 121.444 115.700 -0.024 0.000 2.419 108 S HA -0.114 4.357 4.470 0.002 0.000 0.235 108 S C 1.696 176.284 174.600 -0.020 0.000 1.019 108 S CA 0.927 59.114 58.200 -0.022 0.000 0.982 108 S CB -0.542 62.647 63.200 -0.017 0.000 0.789 108 S HN 0.754 nan 8.310 nan 0.000 0.490 109 L N 0.846 122.058 121.223 -0.017 0.000 2.109 109 L HA 0.036 4.377 4.340 0.002 0.000 0.207 109 L C 3.119 179.980 176.870 -0.016 0.000 1.086 109 L CA 1.164 55.996 54.840 -0.014 0.000 0.760 109 L CB -0.711 41.342 42.059 -0.010 0.000 0.910 109 L HN 0.481 nan 8.230 nan 0.000 0.437 110 A N 0.983 123.790 122.820 -0.022 0.000 1.930 110 A HA -0.150 4.171 4.320 0.002 0.000 0.215 110 A C 1.837 179.400 177.584 -0.035 0.000 1.176 110 A CA 1.649 53.670 52.037 -0.027 0.000 0.632 110 A CB -0.450 18.527 19.000 -0.038 0.000 0.819 110 A HN 0.606 nan 8.150 nan 0.000 0.445 111 N N -1.475 117.200 118.700 -0.041 0.000 2.236 111 N HA 0.055 4.796 4.740 0.002 0.000 0.196 111 N C 0.027 175.517 175.510 -0.035 0.000 1.114 111 N CA 0.770 53.791 53.050 -0.048 0.000 0.859 111 N CB -0.076 38.373 38.487 -0.063 0.000 0.982 111 N HN 0.521 nan 8.380 nan 0.000 0.493 112 E N -0.529 119.655 120.200 -0.026 0.000 3.413 112 E HA -0.278 4.073 4.350 0.002 0.000 0.300 112 E C -0.937 175.650 176.600 -0.022 0.000 0.891 112 E CA 0.578 56.966 56.400 -0.019 0.000 1.050 112 E CB -2.289 27.402 29.700 -0.015 0.000 1.534 112 E HN 0.673 nan 8.360 nan 0.000 0.436 113 N N -0.325 118.359 118.700 -0.026 0.000 2.710 113 N HA -0.242 4.499 4.740 0.002 0.000 0.249 113 N C -0.074 175.418 175.510 -0.030 0.000 1.059 113 N CA 0.783 53.816 53.050 -0.028 0.000 0.720 113 N CB -0.162 38.311 38.487 -0.023 0.000 0.983 113 N HN 0.135 nan 8.380 nan 0.000 0.544 114 K N 0.156 120.537 120.400 -0.032 0.000 2.537 114 K HA 0.260 4.581 4.320 0.002 0.000 0.206 114 K C -0.215 176.364 176.600 -0.036 0.000 1.041 114 K CA -0.075 56.194 56.287 -0.030 0.000 1.090 114 K CB 0.762 33.249 32.500 -0.022 0.000 0.833 114 K HN 0.218 nan 8.250 nan 0.000 0.493 115 I N 1.133 121.676 120.570 -0.046 0.000 2.359 115 I HA 0.181 4.352 4.170 0.002 0.000 0.294 115 I C 1.609 177.689 176.117 -0.062 0.000 0.987 115 I CA -0.129 61.138 61.300 -0.054 0.000 1.225 115 I CB 1.715 39.675 38.000 -0.066 0.000 1.366 115 I HN 0.191 nan 8.210 nan 0.000 0.466 116 E N 5.838 125.998 120.200 -0.066 0.000 2.057 116 E HA 0.098 4.449 4.350 0.002 0.000 0.190 116 E C 0.249 176.772 176.600 -0.129 0.000 0.969 116 E CA 0.678 57.026 56.400 -0.086 0.000 0.812 116 E CB 0.650 30.303 29.700 -0.079 0.000 0.777 116 E HN 0.517 nan 8.360 nan 0.000 0.455 117 R N -0.198 120.206 120.500 -0.159 0.000 2.837 117 R HA 0.529 4.870 4.340 0.002 0.000 0.271 117 R C -1.040 175.097 176.300 -0.270 0.000 0.993 117 R CA -0.768 55.157 56.100 -0.293 0.000 0.931 117 R CB 1.930 31.886 30.300 -0.574 0.000 1.206 117 R HN 0.027 nan 8.270 nan 0.000 0.474 118 I N 2.073 122.457 120.570 -0.310 0.000 2.362 118 I HA 0.302 4.473 4.170 0.002 0.000 0.289 118 I C -1.072 174.868 176.117 -0.295 0.000 0.994 118 I CA -0.565 60.615 61.300 -0.200 0.000 1.158 118 I CB 0.948 38.881 38.000 -0.112 0.000 1.315 118 I HN 0.364 nan 8.210 nan 0.000 0.451 119 Y N 6.290 126.588 120.300 -0.004 0.000 2.341 119 Y HA 0.520 5.071 4.550 0.002 0.000 0.337 119 Y C 0.111 176.044 175.900 0.055 0.000 1.014 119 Y CA -0.587 57.527 58.100 0.022 0.000 1.111 119 Y CB 1.547 40.021 38.460 0.024 0.000 1.194 119 Y HN 0.362 nan 8.280 nan 0.000 0.462 120 I N 5.734 126.429 120.570 0.209 0.000 2.307 120 I HA 0.224 4.395 4.170 0.002 0.000 0.289 120 I C 0.698 177.003 176.117 0.314 0.000 1.021 120 I CA -0.188 61.217 61.300 0.174 0.000 1.224 120 I CB 0.844 38.890 38.000 0.077 0.000 1.376 120 I HN 0.666 nan 8.210 nan 0.000 0.470 121 I N 3.284 124.011 120.570 0.263 0.000 3.914 121 I HA 0.673 4.844 4.170 0.002 0.000 0.333 121 I C 0.533 176.720 176.117 0.117 0.000 1.449 121 I CA -0.211 61.292 61.300 0.338 0.000 1.135 121 I CB 0.087 38.348 38.000 0.436 0.000 1.073 121 I HN 0.660 nan 8.210 nan 0.000 0.401 122 G N 0.075 108.698 108.800 -0.295 0.000 2.371 122 G HA2 0.254 4.215 3.960 0.002 0.000 0.663 122 G HA3 0.254 4.215 3.960 0.002 0.000 0.663 122 G C -0.407 174.204 174.900 -0.482 0.000 1.311 122 G CA -0.548 44.050 45.100 -0.837 0.000 0.985 122 G HN 0.518 nan 8.290 nan 0.000 0.566 123 G N -1.207 107.358 108.800 -0.393 0.000 3.019 123 G HA2 0.654 4.615 3.960 0.002 0.000 0.152 123 G HA3 0.654 4.615 3.960 0.002 0.000 0.152 123 G C 1.521 176.210 174.900 -0.352 0.000 1.320 123 G CA 0.837 45.701 45.100 -0.394 0.000 1.013 123 G HN 1.864 nan 8.290 nan 0.000 0.593 124 G N -0.674 108.102 108.800 -0.040 0.000 2.440 124 G HA2 -0.168 3.793 3.960 0.002 0.000 0.218 124 G HA3 -0.168 3.793 3.960 0.002 0.000 0.218 124 G C 1.439 176.395 174.900 0.095 0.000 1.154 124 G CA 1.439 46.617 45.100 0.130 0.000 0.767 124 G HN 0.602 nan 8.290 nan 0.000 0.552 125 E N -0.134 120.077 120.200 0.018 0.000 2.072 125 E HA -0.107 4.244 4.350 0.002 0.000 0.191 125 E C 2.460 179.077 176.600 0.030 0.000 0.985 125 E CA 0.628 57.043 56.400 0.026 0.000 0.801 125 E CB -0.064 29.633 29.700 -0.005 0.000 0.750 125 E HN 0.305 nan 8.360 nan 0.000 0.452 126 I N 0.597 121.142 120.570 -0.042 0.000 2.252 126 I HA -0.240 3.931 4.170 0.002 0.000 0.245 126 I C 2.061 178.235 176.117 0.095 0.000 1.102 126 I CA 1.310 62.587 61.300 -0.038 0.000 1.385 126 I CB -1.275 36.636 38.000 -0.149 0.000 1.064 126 I HN 0.235 nan 8.210 nan 0.000 0.414 127 Y N 1.286 121.696 120.300 0.183 0.000 2.293 127 Y HA -0.094 4.457 4.550 0.002 0.000 0.291 127 Y C 2.711 178.762 175.900 0.251 0.000 1.137 127 Y CA 0.681 58.969 58.100 0.313 0.000 1.202 127 Y CB -0.808 37.819 38.460 0.279 0.000 0.990 127 Y HN 0.157 nan 8.280 nan 0.000 0.537 128 R N -0.044 120.646 120.500 0.317 0.000 2.105 128 R HA -0.207 4.134 4.340 0.002 0.000 0.239 128 R C 1.739 178.156 176.300 0.195 0.000 1.135 128 R CA 1.677 57.900 56.100 0.204 0.000 0.967 128 R CB -0.318 30.066 30.300 0.139 0.000 0.861 128 R HN 0.482 nan 8.270 nan 0.000 0.442 129 Q N -0.784 119.129 119.800 0.187 0.000 2.403 129 Q HA 0.095 4.437 4.340 0.002 0.000 0.203 129 Q C 1.166 177.279 176.000 0.188 0.000 0.932 129 Q CA 0.386 56.280 55.803 0.152 0.000 0.945 129 Q CB 0.814 29.612 28.738 0.100 0.000 1.045 129 Q HN 0.145 nan 8.270 nan 0.000 0.511 130 S N -0.077 115.792 115.700 0.283 0.000 2.517 130 S HA 0.104 4.575 4.470 0.002 0.000 0.214 130 S C 1.591 176.440 174.600 0.415 0.000 0.991 130 S CA -0.007 58.372 58.200 0.298 0.000 0.906 130 S CB 0.232 63.611 63.200 0.298 0.000 0.789 130 S HN 0.313 nan 8.310 nan 0.000 0.513 131 M N 1.477 121.370 119.600 0.488 0.000 2.267 131 M HA -0.052 4.429 4.480 0.002 0.000 0.263 131 M C 0.669 177.260 176.300 0.484 0.000 1.063 131 M CA 1.274 56.924 55.300 0.583 0.000 1.090 131 M CB -0.893 31.943 32.600 0.394 0.000 1.392 131 M HN 0.097 nan 8.290 nan 0.000 0.422 132 D N -0.292 120.284 120.400 0.292 0.000 2.340 132 D HA 0.204 4.845 4.640 0.002 0.000 0.217 132 D C 1.739 178.134 176.300 0.158 0.000 1.081 132 D CA 0.244 54.364 54.000 0.200 0.000 0.842 132 D CB 0.460 41.340 40.800 0.133 0.000 0.934 132 D HN 0.316 nan 8.370 nan 0.000 0.511 133 L N -0.599 120.728 121.223 0.174 0.000 2.547 133 L HA 0.357 4.699 4.340 0.002 0.000 0.218 133 L C 1.089 178.008 176.870 0.081 0.000 1.048 133 L CA -0.045 54.855 54.840 0.099 0.000 0.859 133 L CB 0.063 42.167 42.059 0.076 0.000 1.128 133 L HN -0.139 nan 8.230 nan 0.000 0.483 134 A N 0.297 123.183 122.820 0.108 0.000 2.371 134 A HA 0.123 4.444 4.320 0.002 0.000 0.257 134 A C 0.361 178.029 177.584 0.141 0.000 1.089 134 A CA -0.267 51.766 52.037 -0.006 0.000 0.794 134 A CB 0.275 19.022 19.000 -0.422 0.000 1.029 134 A HN 0.179 nan 8.150 nan 0.000 0.488 135 D N -0.035 120.391 120.400 0.043 0.000 2.249 135 D HA 0.072 4.714 4.640 0.002 0.000 0.205 135 D C -0.009 176.198 176.300 -0.155 0.000 0.962 135 D CA 1.526 55.494 54.000 -0.054 0.000 0.860 135 D CB 0.101 40.832 40.800 -0.115 0.000 0.955 135 D HN 0.764 nan 8.370 nan 0.000 0.505 136 H N -2.626 116.538 119.070 0.156 0.000 3.008 136 H HA 0.373 4.930 4.556 0.002 0.000 0.354 136 H C -1.374 173.836 175.328 -0.196 0.000 1.252 136 H CA -0.838 55.272 56.048 0.104 0.000 1.117 136 H CB 1.255 31.012 29.762 -0.009 0.000 1.857 136 H HN -0.150 nan 8.280 nan 0.000 0.547 137 W N 1.734 123.030 121.300 -0.007 0.000 2.683 137 W HA 0.526 5.186 4.660 0.001 0.000 0.329 137 W C -1.124 175.428 176.519 0.056 0.000 1.037 137 W CA -0.548 56.760 57.345 -0.062 0.000 1.232 137 W CB 1.365 30.624 29.460 -0.335 0.000 1.390 137 W HN 0.185 nan 8.180 nan 0.000 0.465 138 L N 5.592 127.027 121.223 0.353 0.000 2.262 138 L HA 0.496 4.837 4.340 0.002 0.000 0.288 138 L C -0.289 176.798 176.870 0.362 0.000 1.035 138 L CA -0.482 54.572 54.840 0.357 0.000 0.820 138 L CB 0.310 42.617 42.059 0.412 0.000 1.204 138 L HN 0.316 nan 8.230 nan 0.000 0.424 139 I N 2.560 123.311 120.570 0.300 0.000 2.362 139 I HA 0.239 4.410 4.170 0.002 0.000 0.289 139 I C 0.017 176.254 176.117 0.201 0.000 0.994 139 I CA -0.343 61.065 61.300 0.181 0.000 1.158 139 I CB 2.039 40.055 38.000 0.026 0.000 1.315 139 I HN 0.450 nan 8.210 nan 0.000 0.451 140 T N 6.371 121.030 114.554 0.175 0.000 2.727 140 T HA 0.224 4.575 4.350 0.002 0.000 0.298 140 T C 0.016 174.689 174.700 -0.045 0.000 0.942 140 T CA -0.540 61.623 62.100 0.104 0.000 0.997 140 T CB 0.184 69.119 68.868 0.112 0.000 0.917 140 T HN 0.377 nan 8.240 nan 0.000 0.487 141 K N 3.991 124.366 120.400 -0.043 0.000 2.267 141 K HA 0.404 4.725 4.320 0.002 0.000 0.282 141 K C -0.319 176.177 176.600 -0.174 0.000 1.078 141 K CA -0.272 55.951 56.287 -0.107 0.000 0.903 141 K CB 0.812 33.265 32.500 -0.078 0.000 1.111 141 K HN 0.544 nan 8.250 nan 0.000 0.475 142 I N 4.140 124.529 120.570 -0.301 0.000 2.359 142 I HA 0.317 4.488 4.170 0.002 0.000 0.294 142 I C -0.214 175.679 176.117 -0.374 0.000 0.987 142 I CA -0.582 60.479 61.300 -0.399 0.000 1.225 142 I CB 1.269 38.759 38.000 -0.850 0.000 1.366 142 I HN 0.407 nan 8.210 nan 0.000 0.466 143 M N 7.702 127.100 119.600 -0.337 0.000 2.395 143 M HA 0.439 4.920 4.480 0.002 0.000 0.307 143 M C -2.647 173.604 176.300 -0.081 0.000 1.091 143 M CA -1.698 53.286 55.300 -0.526 0.000 0.919 143 M CB 2.475 34.367 32.600 -1.180 0.000 1.662 143 M HN 0.170 nan 8.290 nan 0.000 0.440 144 P HA 0.142 nan 4.420 nan 0.000 0.275 144 P C -0.919 176.395 177.300 0.023 0.000 1.227 144 P CA -0.520 62.588 63.100 0.012 0.000 0.781 144 P CB 0.339 32.077 31.700 0.062 0.000 0.906 145 L N 5.632 126.807 121.223 -0.079 0.000 2.472 145 L HA 0.141 4.482 4.340 0.002 0.000 0.260 145 L C -1.019 175.870 176.870 0.032 0.000 1.209 145 L CA -1.879 52.959 54.840 -0.004 0.000 0.817 145 L CB -0.783 41.244 42.059 -0.055 0.000 1.106 145 L HN 0.334 nan 8.230 nan 0.000 0.479 146 P HA -0.214 nan 4.420 nan 0.000 0.216 146 P C 0.989 178.300 177.300 0.019 0.000 1.154 146 P CA 1.254 64.388 63.100 0.058 0.000 0.865 146 P CB 0.194 31.921 31.700 0.045 0.000 0.789 147 E N -0.907 119.289 120.200 -0.007 0.000 2.476 147 E HA -0.001 4.351 4.350 0.002 0.000 0.191 147 E C -0.406 176.170 176.600 -0.039 0.000 1.064 147 E CA 0.168 56.557 56.400 -0.018 0.000 0.866 147 E CB -0.333 29.356 29.700 -0.019 0.000 0.952 147 E HN 0.074 nan 8.360 nan 0.000 0.492 148 T N 1.445 115.962 114.554 -0.063 0.000 2.806 148 T HA 0.139 4.490 4.350 0.002 0.000 0.290 148 T C -0.291 174.373 174.700 -0.060 0.000 0.966 148 T CA -0.323 61.706 62.100 -0.118 0.000 1.060 148 T CB 1.465 70.168 68.868 -0.275 0.000 0.927 148 T HN 0.017 nan 8.240 nan 0.000 0.485 149 T N 4.645 119.173 114.554 -0.043 0.000 2.822 149 T HA 0.090 4.441 4.350 0.002 0.000 0.288 149 T C 0.821 175.542 174.700 0.035 0.000 0.991 149 T CA 0.007 62.106 62.100 -0.002 0.000 1.176 149 T CB -0.331 68.539 68.868 0.003 0.000 0.951 149 T HN 0.386 nan 8.240 nan 0.000 0.526 150 I N 7.057 127.667 120.570 0.067 0.000 2.598 150 I HA 0.130 4.301 4.170 0.002 0.000 0.284 150 I C -1.221 174.958 176.117 0.104 0.000 1.140 150 I CA -1.740 59.634 61.300 0.124 0.000 1.420 150 I CB 0.280 38.357 38.000 0.128 0.000 1.387 150 I HN 0.448 nan 8.210 nan 0.000 0.553 151 P HA 0.054 nan 4.420 nan 0.000 0.274 151 P C -0.866 176.397 177.300 -0.061 0.000 1.231 151 P CA -0.549 62.587 63.100 0.060 0.000 0.790 151 P CB 0.699 32.496 31.700 0.160 0.000 0.951 152 Q N 1.379 121.012 119.800 -0.279 0.000 2.337 152 Q HA 0.307 4.648 4.340 0.002 0.000 0.270 152 Q C -0.664 174.998 176.000 -0.564 0.000 1.002 152 Q CA 0.386 55.891 55.803 -0.498 0.000 0.888 152 Q CB 0.236 28.455 28.738 -0.865 0.000 1.222 152 Q HN 0.405 nan 8.270 nan 0.000 0.400 153 M N 2.389 121.878 119.600 -0.184 0.000 2.531 153 M HA 0.240 4.721 4.480 0.002 0.000 0.286 153 M C -1.114 175.286 176.300 0.167 0.000 1.232 153 M CA -0.632 54.660 55.300 -0.013 0.000 0.877 153 M CB 2.259 34.766 32.600 -0.156 0.000 1.726 153 M HN 0.713 nan 8.290 nan 0.000 0.463 154 D N -1.214 119.221 120.400 0.059 0.000 2.538 154 D HA 0.172 4.813 4.640 0.002 0.000 0.241 154 D C -0.608 175.661 176.300 -0.053 0.000 1.297 154 D CA 0.037 54.125 54.000 0.147 0.000 0.804 154 D CB 0.671 41.578 40.800 0.178 0.000 1.122 154 D HN 0.419 nan 8.370 nan 0.000 0.519 155 T N 0.210 114.450 114.554 -0.524 0.000 2.971 155 T HA 0.603 4.954 4.350 0.002 0.000 0.304 155 T C -1.368 172.905 174.700 -0.711 0.000 1.038 155 T CA -0.431 61.478 62.100 -0.319 0.000 1.007 155 T CB 1.319 70.085 68.868 -0.169 0.000 1.055 155 T HN -0.059 nan 8.240 nan 0.000 0.451 156 F N 1.354 121.346 119.950 0.070 0.000 2.601 156 F HA 0.628 5.156 4.527 0.001 0.000 0.309 156 F C -0.480 175.339 175.800 0.031 0.000 1.089 156 F CA -1.210 56.819 58.000 0.049 0.000 0.940 156 F CB 1.400 40.419 39.000 0.032 0.000 1.273 156 F HN 0.332 nan 8.300 nan 0.000 0.450 157 L N 1.909 123.212 121.223 0.132 0.000 2.417 157 L HA 0.314 4.655 4.340 0.002 0.000 0.268 157 L C 0.093 176.948 176.870 -0.026 0.000 1.158 157 L CA 0.072 54.889 54.840 -0.038 0.000 0.819 157 L CB 0.929 42.844 42.059 -0.240 0.000 1.112 157 L HN 0.574 nan 8.230 nan 0.000 0.458 158 Q N 4.079 123.832 119.800 -0.078 0.000 2.641 158 Q HA -0.012 4.329 4.340 0.002 0.000 0.225 158 Q C 0.846 176.758 176.000 -0.147 0.000 1.309 158 Q CA 0.220 55.981 55.803 -0.069 0.000 0.935 158 Q CB 0.231 28.954 28.738 -0.025 0.000 1.557 158 Q HN 0.521 nan 8.270 nan 0.000 0.563 159 K N 1.654 121.978 120.400 -0.126 0.000 2.211 159 K HA -0.252 4.069 4.320 0.002 0.000 0.203 159 K C 1.837 178.377 176.600 -0.101 0.000 1.050 159 K CA 1.212 57.403 56.287 -0.159 0.000 0.945 159 K CB 0.359 32.796 32.500 -0.106 0.000 0.732 159 K HN 0.358 nan 8.250 nan 0.000 0.451 160 Q N 1.274 121.041 119.800 -0.055 0.000 2.046 160 Q HA -0.176 4.165 4.340 0.002 0.000 0.200 160 Q C 1.407 177.406 176.000 -0.002 0.000 0.975 160 Q CA 2.042 57.834 55.803 -0.018 0.000 0.836 160 Q CB -0.017 28.715 28.738 -0.010 0.000 0.896 160 Q HN 0.270 nan 8.270 nan 0.000 0.428 161 E N 0.008 120.203 120.200 -0.007 0.000 2.150 161 E HA -0.094 4.257 4.350 0.002 0.000 0.193 161 E C 1.726 178.367 176.600 0.069 0.000 0.985 161 E CA 0.901 57.325 56.400 0.039 0.000 0.814 161 E CB -0.349 29.380 29.700 0.048 0.000 0.752 161 E HN 0.371 nan 8.360 nan 0.000 0.466 162 L N 1.347 122.534 121.223 -0.060 0.000 1.970 162 L HA -0.211 4.130 4.340 0.002 0.000 0.212 162 L C 1.738 178.681 176.870 0.122 0.000 1.071 162 L CA 1.968 56.743 54.840 -0.108 0.000 0.751 162 L CB -0.311 41.447 42.059 -0.500 0.000 0.889 162 L HN 0.088 nan 8.230 nan 0.000 0.432 163 E N -1.092 119.134 120.200 0.044 0.000 2.204 163 E HA -0.223 4.128 4.350 0.002 0.000 0.194 163 E C 2.095 178.782 176.600 0.145 0.000 0.989 163 E CA 0.961 57.442 56.400 0.134 0.000 0.824 163 E CB -0.085 29.666 29.700 0.084 0.000 0.756 163 E HN 0.683 nan 8.360 nan 0.000 0.477 164 Q N 0.277 120.142 119.800 0.109 0.000 2.084 164 Q HA -0.129 4.212 4.340 0.002 0.000 0.202 164 Q C 1.996 178.047 176.000 0.085 0.000 0.978 164 Q CA 1.289 57.142 55.803 0.084 0.000 0.844 164 Q CB 0.000 28.776 28.738 0.063 0.000 0.898 164 Q HN 0.155 nan 8.270 nan 0.000 0.426 165 R N -1.563 119.010 120.500 0.122 0.000 2.225 165 R HA 0.182 4.523 4.340 0.002 0.000 0.194 165 R C -0.169 176.004 176.300 -0.210 0.000 0.957 165 R CA 0.082 56.151 56.100 -0.052 0.000 1.042 165 R CB 0.669 30.910 30.300 -0.100 0.000 1.004 165 R HN 0.018 nan 8.270 nan 0.000 0.509 166 F N -0.310 119.754 119.950 0.190 0.000 2.593 166 F HA 0.347 4.875 4.527 0.001 0.000 0.320 166 F C -0.360 175.647 175.800 0.345 0.000 1.060 166 F CA -1.568 56.590 58.000 0.262 0.000 0.940 166 F CB 1.221 40.405 39.000 0.306 0.000 1.268 166 F HN -0.149 nan 8.300 nan 0.000 0.475 167 Y N -1.359 119.156 120.300 0.358 0.000 2.562 167 Y HA 0.574 5.125 4.550 0.002 0.000 0.343 167 Y C -0.757 175.043 175.900 -0.166 0.000 1.025 167 Y CA -1.943 56.240 58.100 0.139 0.000 1.082 167 Y CB 0.705 39.194 38.460 0.049 0.000 1.264 167 Y HN 0.511 nan 8.280 nan 0.000 0.478 168 D N 1.821 122.003 120.400 -0.362 0.000 2.342 168 D HA 0.020 4.661 4.640 0.002 0.000 0.260 168 D C -0.402 175.681 176.300 -0.362 0.000 1.278 168 D CA 0.452 53.949 54.000 -0.838 0.000 0.910 168 D CB 0.088 40.578 40.800 -0.517 0.000 1.079 168 D HN 0.719 nan 8.370 nan 0.000 0.496 169 N N 1.820 120.227 118.700 -0.488 0.000 2.321 169 N HA 0.056 4.797 4.740 0.002 0.000 0.242 169 N C 0.472 175.902 175.510 -0.132 0.000 1.141 169 N CA -0.192 52.712 53.050 -0.243 0.000 0.864 169 N CB 0.261 38.504 38.487 -0.407 0.000 1.100 169 N HN 0.093 nan 8.380 nan 0.000 0.510 170 S N -0.380 115.245 115.700 -0.124 0.000 2.507 170 S HA -0.057 4.414 4.470 0.002 0.000 0.235 170 S C 0.922 175.534 174.600 0.020 0.000 0.988 170 S CA 0.465 58.645 58.200 -0.034 0.000 0.944 170 S CB 0.029 63.225 63.200 -0.006 0.000 0.762 170 S HN 0.388 nan 8.310 nan 0.000 0.526 171 D N 1.495 121.910 120.400 0.024 0.000 2.309 171 D HA -0.027 4.614 4.640 0.002 0.000 0.212 171 D C 1.376 177.710 176.300 0.057 0.000 0.968 171 D CA 0.884 54.913 54.000 0.048 0.000 0.882 171 D CB 0.060 40.892 40.800 0.054 0.000 0.918 171 D HN 0.182 nan 8.370 nan 0.000 0.503 172 K N 0.183 120.611 120.400 0.047 0.000 2.373 172 K HA 0.131 4.452 4.320 0.002 0.000 0.202 172 K C 1.537 178.186 176.600 0.083 0.000 1.025 172 K CA -0.261 56.066 56.287 0.067 0.000 1.115 172 K CB 0.421 32.962 32.500 0.070 0.000 0.858 172 K HN 0.120 nan 8.250 nan 0.000 0.525 173 L N 0.653 121.921 121.223 0.075 0.000 2.017 173 L HA -0.122 4.219 4.340 0.002 0.000 0.208 173 L C 1.754 178.735 176.870 0.185 0.000 1.073 173 L CA 1.625 56.541 54.840 0.128 0.000 0.745 173 L CB -0.463 41.683 42.059 0.146 0.000 0.894 173 L HN -0.111 nan 8.230 nan 0.000 0.432 174 V N -0.080 119.918 119.914 0.141 0.000 2.407 174 V HA -0.255 3.866 4.120 0.002 0.000 0.248 174 V C 2.139 178.301 176.094 0.113 0.000 1.055 174 V CA 1.906 64.280 62.300 0.124 0.000 1.049 174 V CB -0.796 31.083 31.823 0.093 0.000 0.662 174 V HN 0.474 nan 8.190 nan 0.000 0.455 175 D N -0.884 119.587 120.400 0.119 0.000 2.269 175 D HA -0.116 4.525 4.640 0.002 0.000 0.208 175 D C 1.786 178.168 176.300 0.137 0.000 0.963 175 D CA 0.899 54.962 54.000 0.105 0.000 0.864 175 D CB -0.086 40.773 40.800 0.098 0.000 0.936 175 D HN 0.494 nan 8.370 nan 0.000 0.505 176 F N 1.026 120.971 119.950 -0.008 0.000 2.367 176 F HA 0.079 4.607 4.527 0.002 0.000 0.298 176 F C 0.873 176.654 175.800 -0.033 0.000 1.094 176 F CA 0.344 58.319 58.000 -0.042 0.000 1.409 176 F CB 0.172 39.128 39.000 -0.072 0.000 1.064 176 F HN -0.218 nan 8.300 nan 0.000 0.528 177 L N 1.429 122.722 121.223 0.117 0.000 2.453 177 L HA 0.233 4.574 4.340 0.002 0.000 0.261 177 L C -1.963 174.853 176.870 -0.090 0.000 1.179 177 L CA -2.123 52.714 54.840 -0.006 0.000 0.813 177 L CB -0.211 41.870 42.059 0.036 0.000 1.110 177 L HN -0.149 nan 8.230 nan 0.000 0.466 178 P HA 0.019 nan 4.420 nan 0.000 0.268 178 P C 0.299 177.552 177.300 -0.078 0.000 1.205 178 P CA -0.191 62.842 63.100 -0.113 0.000 0.771 178 P CB 0.688 32.316 31.700 -0.119 0.000 0.858 179 S N 0.539 116.201 115.700 -0.063 0.000 2.474 179 S HA -0.135 4.336 4.470 0.002 0.000 0.235 179 S C 1.556 176.136 174.600 -0.035 0.000 0.997 179 S CA 1.135 59.311 58.200 -0.039 0.000 0.949 179 S CB -1.070 62.112 63.200 -0.031 0.000 0.766 179 S HN 0.528 nan 8.310 nan 0.000 0.517 180 S N 0.548 116.221 115.700 -0.046 0.000 2.603 180 S HA 0.266 4.737 4.470 0.002 0.000 0.220 180 S C 0.546 175.119 174.600 -0.044 0.000 0.967 180 S CA -0.568 57.607 58.200 -0.042 0.000 0.920 180 S CB -0.702 62.470 63.200 -0.045 0.000 0.773 180 S HN 0.632 nan 8.310 nan 0.000 0.529 181 I N 1.310 121.847 120.570 -0.055 0.000 2.720 181 I HA 0.256 4.428 4.170 0.002 0.000 0.287 181 I C -0.357 175.748 176.117 -0.021 0.000 1.090 181 I CA -0.376 60.889 61.300 -0.058 0.000 1.384 181 I CB 1.084 39.027 38.000 -0.095 0.000 1.420 181 I HN 0.252 nan 8.210 nan 0.000 0.575 182 Q N 5.959 125.756 119.800 -0.006 0.000 2.337 182 Q HA 0.471 4.812 4.340 0.002 0.000 0.270 182 Q C -1.585 174.440 176.000 0.042 0.000 1.043 182 Q CA -0.780 55.033 55.803 0.017 0.000 0.794 182 Q CB 2.138 30.883 28.738 0.011 0.000 1.281 182 Q HN 0.445 nan 8.270 nan 0.000 0.446 183 L N 1.935 123.195 121.223 0.062 0.000 2.334 183 L HA 0.347 4.688 4.340 0.002 0.000 0.270 183 L C 1.052 177.966 176.870 0.074 0.000 1.018 183 L CA 0.094 54.995 54.840 0.100 0.000 0.811 183 L CB 1.284 43.429 42.059 0.143 0.000 1.271 183 L HN 0.811 nan 8.230 nan 0.000 0.443 184 E N 1.402 121.648 120.200 0.076 0.000 2.086 184 E HA 0.029 4.380 4.350 0.002 0.000 0.190 184 E C 0.936 177.532 176.600 -0.007 0.000 0.975 184 E CA 0.379 56.791 56.400 0.021 0.000 0.813 184 E CB -0.025 29.674 29.700 -0.003 0.000 0.768 184 E HN 0.846 nan 8.360 nan 0.000 0.457 185 G N 1.698 110.489 108.800 -0.015 0.000 2.469 185 G HA2 -0.170 3.791 3.960 0.002 0.000 0.229 185 G HA3 -0.170 3.791 3.960 0.002 0.000 0.229 185 G C -0.289 174.599 174.900 -0.020 0.000 1.222 185 G CA -0.080 44.984 45.100 -0.059 0.000 0.861 185 G HN 0.087 nan 8.290 nan 0.000 0.538 186 R N 0.628 121.111 120.500 -0.029 0.000 2.459 186 R HA 0.220 4.561 4.340 0.002 0.000 0.281 186 R C 0.125 176.430 176.300 0.008 0.000 1.050 186 R CA -1.082 55.017 56.100 -0.001 0.000 1.055 186 R CB 1.030 31.332 30.300 0.003 0.000 1.045 186 R HN 0.405 nan 8.270 nan 0.000 0.495 187 L N 2.054 123.301 121.223 0.040 0.000 2.776 187 L HA -0.137 4.204 4.340 0.002 0.000 0.283 187 L C -0.678 176.236 176.870 0.073 0.000 1.194 187 L CA 1.724 56.602 54.840 0.065 0.000 0.947 187 L CB -0.132 41.966 42.059 0.065 0.000 1.255 187 L HN 0.617 nan 8.230 nan 0.000 0.481 188 T N 3.420 118.050 114.554 0.127 0.000 2.933 188 T HA 0.531 4.882 4.350 0.002 0.000 0.305 188 T C -0.754 174.054 174.700 0.181 0.000 1.092 188 T CA -0.681 61.515 62.100 0.159 0.000 1.008 188 T CB 1.634 70.621 68.868 0.198 0.000 1.102 188 T HN 0.500 nan 8.240 nan 0.000 0.469 189 S N 2.208 117.968 115.700 0.100 0.000 2.561 189 S HA 0.663 5.134 4.470 0.002 0.000 0.303 189 S C -0.960 173.649 174.600 0.015 0.000 1.110 189 S CA -0.758 57.458 58.200 0.027 0.000 1.034 189 S CB 1.760 64.970 63.200 0.016 0.000 1.010 189 S HN 0.685 nan 8.310 nan 0.000 0.482 190 Q N 2.065 121.833 119.800 -0.053 0.000 2.305 190 Q HA 0.373 4.714 4.340 0.002 0.000 0.271 190 Q C -1.049 174.946 176.000 -0.009 0.000 1.046 190 Q CA -0.587 55.210 55.803 -0.010 0.000 0.798 190 Q CB 1.408 30.156 28.738 0.016 0.000 1.286 190 Q HN 0.676 nan 8.270 nan 0.000 0.435 191 E N 3.296 123.521 120.200 0.043 0.000 2.331 191 E HA 0.340 4.692 4.350 0.002 0.000 0.272 191 E C -1.509 175.192 176.600 0.168 0.000 1.036 191 E CA -0.397 56.043 56.400 0.067 0.000 0.864 191 E CB 0.677 30.398 29.700 0.035 0.000 1.035 191 E HN 0.708 nan 8.360 nan 0.000 0.408 192 W N 5.029 126.294 121.300 -0.058 0.000 3.036 192 W HA 0.262 4.923 4.660 0.002 0.000 0.337 192 W C -0.844 175.656 176.519 -0.032 0.000 1.055 192 W CA -0.450 56.868 57.345 -0.044 0.000 1.248 192 W CB 0.440 29.865 29.460 -0.057 0.000 1.335 192 W HN 0.791 nan 8.180 nan 0.000 0.446 193 N N 3.386 121.803 118.700 -0.471 0.000 2.698 193 N HA -0.217 4.525 4.740 0.002 0.000 0.258 193 N C 0.220 175.637 175.510 -0.154 0.000 0.978 193 N CA 1.069 53.868 53.050 -0.419 0.000 0.777 193 N CB -0.558 37.458 38.487 -0.784 0.000 0.907 193 N HN 0.640 nan 8.380 nan 0.000 0.543 194 G N 0.639 109.396 108.800 -0.073 0.000 4.943 194 G HA2 0.284 4.246 3.960 0.002 0.000 0.315 194 G HA3 0.284 4.246 3.960 0.002 0.000 0.315 194 G C -0.157 174.747 174.900 0.007 0.000 1.437 194 G CA -0.549 44.523 45.100 -0.046 0.000 1.027 194 G HN 0.497 nan 8.290 nan 0.000 0.567 195 E N 0.282 120.513 120.200 0.053 0.000 2.248 195 E HA 0.543 4.894 4.350 0.002 0.000 0.272 195 E C -0.613 176.023 176.600 0.060 0.000 1.008 195 E CA -1.076 55.363 56.400 0.064 0.000 0.856 195 E CB 2.106 31.860 29.700 0.089 0.000 1.120 195 E HN 0.134 nan 8.360 nan 0.000 0.397 196 L N 2.829 124.073 121.223 0.035 0.000 2.418 196 L HA 0.174 4.515 4.340 0.002 0.000 0.274 196 L C -1.179 175.670 176.870 -0.034 0.000 1.135 196 L CA -0.153 54.690 54.840 0.005 0.000 0.870 196 L CB 0.859 42.922 42.059 0.007 0.000 1.154 196 L HN 0.445 nan 8.230 nan 0.000 0.462 197 V N 6.079 125.918 119.914 -0.126 0.000 2.357 197 V HA 0.452 4.573 4.120 0.002 0.000 0.284 197 V C -0.128 175.721 176.094 -0.409 0.000 1.018 197 V CA -0.664 61.460 62.300 -0.292 0.000 0.841 197 V CB 1.163 32.678 31.823 -0.513 0.000 0.991 197 V HN 0.790 nan 8.190 nan 0.000 0.437 198 K N 3.657 123.925 120.400 -0.220 0.000 2.426 198 K HA 0.810 5.131 4.320 0.002 0.000 0.254 198 K C -0.008 176.627 176.600 0.059 0.000 0.936 198 K CA 0.208 56.448 56.287 -0.078 0.000 0.801 198 K CB 2.017 34.500 32.500 -0.027 0.000 1.139 198 K HN 0.925 nan 8.250 nan 0.000 0.424 199 G N 2.402 111.347 108.800 0.242 0.000 2.373 199 G HA2 0.102 4.063 3.960 0.002 0.000 0.250 199 G HA3 0.102 4.063 3.960 0.002 0.000 0.250 199 G C -1.932 173.133 174.900 0.275 0.000 1.304 199 G CA -0.985 44.271 45.100 0.260 0.000 0.948 199 G HN 0.468 nan 8.290 nan 0.000 0.474 200 L N 2.803 124.100 121.223 0.124 0.000 2.294 200 L HA 0.501 4.843 4.340 0.002 0.000 0.283 200 L C -2.159 174.493 176.870 -0.363 0.000 1.015 200 L CA -1.706 53.123 54.840 -0.018 0.000 0.831 200 L CB 2.411 44.580 42.059 0.183 0.000 1.217 200 L HN 0.353 nan 8.230 nan 0.000 0.420 201 P HA 0.499 nan 4.420 nan 0.000 0.290 201 P C -1.187 175.653 177.300 -0.766 0.000 1.283 201 P CA -0.549 61.909 63.100 -1.070 0.000 0.869 201 P CB 2.856 33.874 31.700 -1.136 0.000 1.100 202 V N 1.314 120.630 119.914 -0.997 0.000 3.087 202 V HA 0.428 4.549 4.120 0.002 0.000 0.306 202 V C -0.513 174.929 176.094 -1.086 0.000 1.187 202 V CA -0.621 61.096 62.300 -0.971 0.000 0.999 202 V CB 2.222 33.267 31.823 -1.297 0.000 1.049 202 V HN 0.607 nan 8.190 nan 0.000 0.431 203 Q N 2.225 121.633 119.800 -0.652 0.000 2.353 203 Q HA 0.709 5.050 4.340 0.002 0.000 0.268 203 Q C -1.308 174.578 176.000 -0.190 0.000 1.045 203 Q CA -0.457 55.102 55.803 -0.407 0.000 0.811 203 Q CB 2.454 31.062 28.738 -0.218 0.000 1.305 203 Q HN 0.871 nan 8.270 nan 0.000 0.447 204 E N 3.713 123.947 120.200 0.057 0.000 2.321 204 E HA 0.260 4.611 4.350 0.002 0.000 0.281 204 E C -0.904 175.840 176.600 0.239 0.000 0.910 204 E CA -0.336 56.181 56.400 0.194 0.000 0.770 204 E CB 1.215 31.122 29.700 0.346 0.000 1.225 204 E HN 0.773 nan 8.360 nan 0.000 0.417 205 K N 0.924 121.413 120.400 0.149 0.000 1.867 205 K HA -0.263 4.059 4.320 0.002 0.000 0.140 205 K C 0.778 177.411 176.600 0.056 0.000 1.408 205 K CA 1.589 57.950 56.287 0.125 0.000 0.461 205 K CB -1.258 31.357 32.500 0.192 0.000 0.594 205 K HN 0.670 nan 8.250 nan 0.000 0.888 206 G N 0.120 108.899 108.800 -0.034 0.000 3.448 206 G HA2 0.309 4.270 3.960 0.002 0.000 0.261 206 G HA3 0.309 4.270 3.960 0.002 0.000 0.261 206 G C -0.751 173.887 174.900 -0.436 0.000 1.173 206 G CA 0.115 45.059 45.100 -0.260 0.000 0.835 206 G HN 0.248 nan 8.290 nan 0.000 0.534 207 Y N -0.202 120.112 120.300 0.024 0.000 2.524 207 Y HA 0.459 5.010 4.550 0.002 0.000 0.344 207 Y C 0.186 176.087 175.900 0.002 0.000 1.012 207 Y CA -1.252 56.850 58.100 0.004 0.000 1.068 207 Y CB 1.697 40.153 38.460 -0.007 0.000 1.249 207 Y HN 0.174 nan 8.280 nan 0.000 0.468 208 Q N 2.546 122.402 119.800 0.093 0.000 2.274 208 Q HA 0.756 5.097 4.340 0.002 0.000 0.260 208 Q C -1.668 174.320 176.000 -0.019 0.000 0.974 208 Q CA -0.794 54.956 55.803 -0.089 0.000 0.876 208 Q CB 2.069 30.736 28.738 -0.118 0.000 1.297 208 Q HN 0.569 nan 8.270 nan 0.000 0.446 209 F N -1.077 118.680 119.950 -0.323 0.000 2.601 209 F HA 0.623 5.151 4.527 0.002 0.000 0.309 209 F C -1.719 173.761 175.800 -0.534 0.000 1.089 209 F CA -1.423 56.343 58.000 -0.390 0.000 0.940 209 F CB 1.188 39.887 39.000 -0.501 0.000 1.273 209 F HN 0.463 nan 8.300 nan 0.000 0.450 210 Y N 1.565 121.652 120.300 -0.355 0.000 2.376 210 Y HA 0.595 5.146 4.550 0.002 0.000 0.340 210 Y C -0.883 174.793 175.900 -0.373 0.000 0.965 210 Y CA -1.060 56.798 58.100 -0.404 0.000 1.078 210 Y CB 1.650 39.987 38.460 -0.205 0.000 1.193 210 Y HN 0.459 nan 8.280 nan 0.000 0.452 211 F N 1.822 121.752 119.950 -0.034 0.000 2.456 211 F HA 0.396 4.924 4.527 0.002 0.000 0.358 211 F C 0.726 176.562 175.800 0.059 0.000 1.095 211 F CA -0.757 57.182 58.000 -0.102 0.000 1.216 211 F CB 0.689 39.473 39.000 -0.360 0.000 1.125 211 F HN 0.349 nan 8.300 nan 0.000 0.549 212 T N 1.529 116.261 114.554 0.296 0.000 2.887 212 T HA 0.781 5.132 4.350 0.002 0.000 0.292 212 T C -1.505 173.330 174.700 0.225 0.000 1.087 212 T CA -0.908 61.327 62.100 0.226 0.000 1.009 212 T CB 1.908 70.914 68.868 0.231 0.000 1.203 212 T HN 0.469 nan 8.240 nan 0.000 0.518 213 L N 1.163 122.444 121.223 0.097 0.000 2.410 213 L HA 0.707 5.048 4.340 0.002 0.000 0.270 213 L C -2.028 174.801 176.870 -0.068 0.000 0.983 213 L CA -0.962 53.876 54.840 -0.005 0.000 0.822 213 L CB 1.512 43.456 42.059 -0.192 0.000 1.285 213 L HN 0.856 nan 8.230 nan 0.000 0.409 214 Y N 2.586 122.854 120.300 -0.054 0.000 2.393 214 Y HA 0.733 5.285 4.550 0.002 0.000 0.341 214 Y C 0.127 176.056 175.900 0.048 0.000 0.988 214 Y CA -0.369 57.705 58.100 -0.043 0.000 1.078 214 Y CB 2.538 40.996 38.460 -0.003 0.000 1.203 214 Y HN 0.588 nan 8.280 nan 0.000 0.453 215 T N 3.040 117.571 114.554 -0.039 0.000 2.907 215 T HA 0.297 4.648 4.350 0.002 0.000 0.292 215 T C -0.892 173.875 174.700 0.111 0.000 1.043 215 T CA -1.156 60.983 62.100 0.064 0.000 1.003 215 T CB 1.491 70.272 68.868 -0.144 0.000 1.084 215 T HN 0.353 nan 8.240 nan 0.000 0.483 216 K N 1.968 122.390 120.400 0.037 0.000 2.448 216 K HA 0.137 4.459 4.320 0.002 0.000 0.278 216 K C 0.257 176.915 176.600 0.096 0.000 1.009 216 K CA 0.128 56.267 56.287 -0.246 0.000 0.995 216 K CB 0.382 32.689 32.500 -0.322 0.000 0.917 216 K HN 0.376 nan 8.250 nan 0.000 0.481 217 K N 2.266 122.727 120.400 0.101 0.000 2.380 217 K HA -0.032 4.289 4.320 0.002 0.000 0.267 217 K C 0.089 176.707 176.600 0.030 0.000 0.990 217 K CA -0.445 55.928 56.287 0.144 0.000 0.946 217 K CB 0.285 32.820 32.500 0.058 0.000 0.937 217 K HN 0.316 nan 8.250 nan 0.000 0.491 218 L N 1.942 123.164 121.223 -0.003 0.000 2.483 218 L HA -0.021 4.320 4.340 0.002 0.000 0.276 218 L C -0.200 176.661 176.870 -0.016 0.000 1.213 218 L CA 1.046 55.885 54.840 -0.002 0.000 0.843 218 L CB 0.327 42.377 42.059 -0.016 0.000 1.107 218 L HN 0.529 nan 8.230 nan 0.000 0.487 219 E N 2.468 122.673 120.200 0.008 0.000 2.222 219 E HA 0.281 4.632 4.350 0.002 0.000 0.267 219 E C -1.031 175.618 176.600 0.081 0.000 0.884 219 E CA -1.005 55.401 56.400 0.010 0.000 0.764 219 E CB 1.150 30.860 29.700 0.017 0.000 1.169 219 E HN 0.529 nan 8.360 nan 0.000 0.413 220 H N 0.888 119.905 119.070 -0.088 0.000 2.757 220 H HA 0.009 4.566 4.556 0.002 0.000 0.370 220 H C -0.336 174.834 175.328 -0.264 0.000 1.172 220 H CA 0.394 56.314 56.048 -0.213 0.000 1.426 220 H CB 0.340 29.878 29.762 -0.372 0.000 1.438 220 H HN 0.472 nan 8.280 nan 0.000 0.612 221 H N 3.184 122.122 119.070 -0.220 0.000 2.818 221 H HA 0.091 4.648 4.556 0.002 0.000 0.269 221 H C 0.301 175.541 175.328 -0.147 0.000 1.277 221 H CA -0.559 55.407 56.048 -0.137 0.000 1.290 221 H CB 0.020 29.740 29.762 -0.071 0.000 1.479 221 H HN 0.591 nan 8.280 nan 0.000 0.507 222 H N 3.007 122.245 119.070 0.280 0.000 2.431 222 H HA 0.014 4.572 4.556 0.002 0.000 0.295 222 H C 0.081 175.541 175.328 0.220 0.000 1.038 222 H CA 0.716 56.861 56.048 0.163 0.000 1.360 222 H CB 0.574 30.434 29.762 0.164 0.000 1.433 222 H HN 0.680 nan 8.280 nan 0.000 0.536 223 H N -0.784 118.496 119.070 0.349 0.000 3.112 223 H HA 0.249 4.807 4.556 0.002 0.000 0.347 223 H C -1.666 173.884 175.328 0.370 0.000 1.188 223 H CA -0.621 55.598 56.048 0.284 0.000 1.240 223 H CB 1.228 31.102 29.762 0.186 0.000 1.920 223 H HN 0.139 nan 8.280 nan 0.000 0.535 224 H N 3.217 122.066 119.070 -0.368 0.000 2.589 224 H HA 0.205 4.763 4.556 0.003 0.000 0.351 224 H C -1.018 173.948 175.328 -0.603 0.000 1.074 224 H CA -0.689 55.177 56.048 -0.304 0.000 1.203 224 H CB 1.139 30.839 29.762 -0.103 0.000 1.558 224 H HN 0.848 nan 8.280 nan 0.000 0.522 225 H N 4.220 122.862 119.070 -0.713 0.000 2.886 225 H HA 0.147 4.704 4.556 0.002 0.000 0.329 225 H C -0.648 174.395 175.328 -0.476 0.000 1.044 225 H CA 0.482 56.282 56.048 -0.414 0.000 1.456 225 H CB 0.117 29.693 29.762 -0.310 0.000 1.464 225 H HN 0.484 nan 8.280 nan 0.000 0.573 226 H N 4.646 123.270 119.070 -0.743 0.000 2.495 226 H HA 0.192 4.749 4.556 0.002 0.000 0.348 226 H C 0.346 175.166 175.328 -0.847 0.000 1.113 226 H CA -0.753 54.954 56.048 -0.569 0.000 1.195 226 H CB 0.854 30.490 29.762 -0.210 0.000 1.521 226 H HN 0.779 nan 8.280 nan 0.000 0.509 227 H N 0.000 118.978 119.070 -0.153 0.000 2.539 227 H HA 0.000 4.557 4.556 0.001 0.000 0.296 227 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 227 H CB 0.000 29.786 29.762 0.040 0.000 1.292 227 H HN 0.000 nan 8.280 nan 0.000 0.496