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 1h1d_1_A DATA FIRST_RESID 3 DATA SEQUENCE DTKEQRILRY VQQNAKPGDP QSVLEAIDTY CTQKEWAMNV GDAKGQIMDA DATA SEQUENCE VIREYSPSLV LELGAYCGYS AVRMARLLQP GARLLTMEMN PDYAAITQQM DATA SEQUENCE LNFAGLQDKV TILNGASQDL IPQLKKKYDV DTLDMVFLDH WKDRYLPDTL DATA SEQUENCE LLEKCGLLRK GTVLLADNVI VPGTPDFLAY VRGSSSFECT HYSSYLEYMK DATA SEQUENCE VVDGLEKAIY QGPS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.325 176.300 0.042 0.000 2.045 3 D CA 0.000 54.017 54.000 0.029 0.000 0.868 3 D CB 0.000 40.811 40.800 0.019 0.000 0.688 4 T N -3.251 111.331 114.554 0.047 0.000 2.948 4 T HA 0.457 4.807 4.350 0.000 0.000 0.285 4 T C 1.034 175.772 174.700 0.063 0.000 1.019 4 T CA -0.517 61.626 62.100 0.071 0.000 1.013 4 T CB 2.113 71.040 68.868 0.099 0.000 1.117 4 T HN 0.666 nan 8.240 nan 0.000 0.533 5 K N 0.190 120.646 120.400 0.094 0.000 2.063 5 K HA -0.171 4.149 4.320 0.000 0.000 0.208 5 K C 1.850 178.457 176.600 0.011 0.000 1.048 5 K CA 1.792 58.134 56.287 0.092 0.000 0.928 5 K CB -0.219 32.368 32.500 0.145 0.000 0.713 5 K HN 0.657 nan 8.250 nan 0.000 0.442 6 E N 0.694 120.891 120.200 -0.006 0.000 2.110 6 E HA -0.174 4.177 4.350 0.000 0.000 0.193 6 E C 2.041 178.565 176.600 -0.126 0.000 0.988 6 E CA 1.329 57.647 56.400 -0.137 0.000 0.804 6 E CB -0.007 29.601 29.700 -0.152 0.000 0.745 6 E HN 0.408 nan 8.360 nan 0.000 0.458 7 Q N -0.037 119.728 119.800 -0.058 0.000 2.119 7 Q HA -0.021 4.319 4.340 0.000 0.000 0.201 7 Q C 2.152 178.087 176.000 -0.109 0.000 0.972 7 Q CA 0.899 56.663 55.803 -0.066 0.000 0.847 7 Q CB -0.032 28.692 28.738 -0.022 0.000 0.903 7 Q HN 0.185 nan 8.270 nan 0.000 0.433 8 R N 0.240 120.673 120.500 -0.111 0.000 2.092 8 R HA -0.069 4.271 4.340 0.000 0.000 0.231 8 R C 2.206 178.254 176.300 -0.419 0.000 1.119 8 R CA 1.014 57.010 56.100 -0.172 0.000 0.970 8 R CB -0.224 30.040 30.300 -0.060 0.000 0.864 8 R HN 0.287 nan 8.270 nan 0.000 0.440 9 I N 0.642 120.929 120.570 -0.473 0.000 2.202 9 I HA -0.275 3.895 4.170 0.000 0.000 0.242 9 I C 2.356 178.280 176.117 -0.323 0.000 1.091 9 I CA 0.782 61.733 61.300 -0.582 0.000 1.368 9 I CB -0.260 37.519 38.000 -0.368 0.000 1.058 9 I HN 0.124 nan 8.210 nan 0.000 0.410 10 L N 1.199 122.275 121.223 -0.245 0.000 2.012 10 L HA -0.226 4.114 4.340 0.000 0.000 0.210 10 L C 2.626 179.356 176.870 -0.232 0.000 1.073 10 L CA 1.864 56.576 54.840 -0.213 0.000 0.748 10 L CB -0.764 41.195 42.059 -0.166 0.000 0.891 10 L HN 0.108 nan 8.230 nan 0.000 0.431 11 R N -2.030 118.355 120.500 -0.191 0.000 2.096 11 R HA -0.255 4.085 4.340 0.000 0.000 0.235 11 R C 2.409 178.599 176.300 -0.182 0.000 1.127 11 R CA 1.819 57.819 56.100 -0.167 0.000 0.968 11 R CB -0.632 29.604 30.300 -0.107 0.000 0.861 11 R HN 0.520 nan 8.270 nan 0.000 0.440 12 Y N 0.583 120.703 120.300 -0.301 0.000 2.165 12 Y HA -0.228 4.322 4.550 0.000 0.000 0.286 12 Y C 1.989 177.756 175.900 -0.223 0.000 1.155 12 Y CA 1.768 59.716 58.100 -0.254 0.000 1.164 12 Y CB -0.200 38.025 38.460 -0.392 0.000 0.978 12 Y HN -0.136 nan 8.280 nan 0.000 0.513 13 V N 0.532 120.317 119.914 -0.216 0.000 2.343 13 V HA -0.338 3.782 4.120 0.000 0.000 0.247 13 V C 2.144 177.877 176.094 -0.602 0.000 1.051 13 V CA 2.313 64.418 62.300 -0.325 0.000 1.036 13 V CB -0.704 30.935 31.823 -0.308 0.000 0.654 13 V HN 0.471 nan 8.190 nan 0.000 0.451 14 Q N -0.386 119.009 119.800 -0.675 0.000 2.167 14 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 14 Q C 2.134 177.966 176.000 -0.280 0.000 0.970 14 Q CA 1.425 56.812 55.803 -0.693 0.000 0.855 14 Q CB -0.145 28.339 28.738 -0.423 0.000 0.911 14 Q HN 0.701 nan 8.270 nan 0.000 0.438 15 Q N -0.586 119.050 119.800 -0.274 0.000 2.392 15 Q HA 0.080 4.420 4.340 0.000 0.000 0.203 15 Q C 0.889 176.750 176.000 -0.232 0.000 0.917 15 Q CA 0.306 55.989 55.803 -0.199 0.000 0.939 15 Q CB 0.515 29.137 28.738 -0.194 0.000 1.063 15 Q HN 0.355 nan 8.270 nan 0.000 0.516 16 N N -0.490 118.018 118.700 -0.319 0.000 2.325 16 N HA 0.148 4.888 4.740 0.000 0.000 0.220 16 N C -0.053 175.396 175.510 -0.101 0.000 1.176 16 N CA 0.245 53.124 53.050 -0.285 0.000 0.861 16 N CB 0.808 38.927 38.487 -0.614 0.000 1.230 16 N HN 0.016 nan 8.380 nan 0.000 0.479 17 A N 1.304 124.102 122.820 -0.037 0.000 2.257 17 A HA 0.378 4.698 4.320 0.000 0.000 0.289 17 A C 0.234 177.979 177.584 0.269 0.000 1.095 17 A CA -0.280 51.840 52.037 0.139 0.000 0.836 17 A CB 0.818 19.943 19.000 0.208 0.000 1.111 17 A HN 0.058 nan 8.150 nan 0.000 0.497 18 K N 1.068 121.581 120.400 0.189 0.000 2.234 18 K HA 0.403 4.723 4.320 0.000 0.000 0.277 18 K C -2.711 173.830 176.600 -0.098 0.000 1.038 18 K CA -1.883 54.443 56.287 0.065 0.000 0.888 18 K CB 0.630 33.137 32.500 0.012 0.000 1.091 18 K HN 0.295 nan 8.250 nan 0.000 0.467 19 P HA -0.013 nan 4.420 nan 0.000 0.265 19 P C 0.206 177.239 177.300 -0.444 0.000 1.193 19 P CA 0.835 63.399 63.100 -0.893 0.000 0.765 19 P CB 0.675 31.951 31.700 -0.708 0.000 0.823 20 G N 1.888 110.442 108.800 -0.410 0.000 2.168 20 G HA2 -0.225 3.735 3.960 0.000 0.000 0.263 20 G HA3 -0.225 3.735 3.960 0.000 0.000 0.263 20 G C 0.016 174.842 174.900 -0.122 0.000 0.977 20 G CA 0.086 45.062 45.100 -0.206 0.000 0.659 20 G HN 0.648 nan 8.290 nan 0.000 0.533 21 D N 0.161 120.500 120.400 -0.101 0.000 2.462 21 D HA 0.463 5.103 4.640 0.000 0.000 0.249 21 D C -0.889 175.409 176.300 -0.004 0.000 1.117 21 D CA -1.976 51.999 54.000 -0.041 0.000 0.900 21 D CB 1.292 42.078 40.800 -0.023 0.000 1.039 21 D HN 0.080 nan 8.370 nan 0.000 0.516 22 P HA -0.190 nan 4.420 nan 0.000 0.216 22 P C 1.259 178.553 177.300 -0.011 0.000 1.150 22 P CA 1.079 64.171 63.100 -0.014 0.000 0.843 22 P CB 0.480 32.155 31.700 -0.040 0.000 0.787 23 Q N 0.194 119.988 119.800 -0.009 0.000 2.050 23 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 23 Q C 2.211 178.231 176.000 0.033 0.000 0.980 23 Q CA 2.469 58.273 55.803 0.001 0.000 0.840 23 Q CB -1.173 27.566 28.738 0.001 0.000 0.898 23 Q HN 0.286 nan 8.270 nan 0.000 0.424 24 S N -1.440 114.288 115.700 0.046 0.000 2.402 24 S HA -0.095 4.375 4.470 0.000 0.000 0.229 24 S C 2.000 176.662 174.600 0.105 0.000 1.021 24 S CA 1.127 59.371 58.200 0.074 0.000 0.974 24 S CB -0.710 62.535 63.200 0.074 0.000 0.800 24 S HN 0.188 nan 8.310 nan 0.000 0.484 25 V N 2.347 122.328 119.914 0.111 0.000 2.295 25 V HA -0.132 3.988 4.120 0.000 0.000 0.246 25 V C 2.611 178.773 176.094 0.114 0.000 1.049 25 V CA 1.892 64.268 62.300 0.126 0.000 1.024 25 V CB -0.865 31.037 31.823 0.132 0.000 0.648 25 V HN 0.475 nan 8.190 nan 0.000 0.447 26 L N -0.269 120.995 121.223 0.068 0.000 2.012 26 L HA -0.224 4.116 4.340 0.000 0.000 0.210 26 L C 2.626 179.632 176.870 0.226 0.000 1.073 26 L CA 1.928 56.826 54.840 0.097 0.000 0.748 26 L CB -0.752 41.278 42.059 -0.049 0.000 0.891 26 L HN 0.422 nan 8.230 nan 0.000 0.431 27 E N 0.193 120.488 120.200 0.158 0.000 2.110 27 E HA -0.203 4.147 4.350 0.000 0.000 0.193 27 E C 2.296 179.013 176.600 0.194 0.000 0.988 27 E CA 1.080 57.578 56.400 0.164 0.000 0.804 27 E CB -0.194 29.577 29.700 0.118 0.000 0.745 27 E HN 0.513 nan 8.360 nan 0.000 0.458 28 A N 1.568 124.510 122.820 0.204 0.000 1.877 28 A HA -0.181 4.139 4.320 0.000 0.000 0.216 28 A C 2.222 179.995 177.584 0.314 0.000 1.186 28 A CA 1.163 53.382 52.037 0.303 0.000 0.620 28 A CB -0.618 18.511 19.000 0.214 0.000 0.822 28 A HN 0.128 nan 8.150 nan 0.000 0.443 29 I N -0.230 120.481 120.570 0.235 0.000 2.179 29 I HA -0.231 3.939 4.170 0.000 0.000 0.242 29 I C 1.884 178.056 176.117 0.093 0.000 1.088 29 I CA 1.520 62.923 61.300 0.171 0.000 1.357 29 I CB -0.538 37.615 38.000 0.255 0.000 1.051 29 I HN 0.261 nan 8.210 nan 0.000 0.409 30 D N 0.507 121.014 120.400 0.179 0.000 2.144 30 D HA -0.136 4.505 4.640 0.000 0.000 0.199 30 D C 2.201 178.511 176.300 0.015 0.000 0.984 30 D CA 1.554 55.651 54.000 0.162 0.000 0.834 30 D CB -0.242 40.722 40.800 0.274 0.000 0.955 30 D HN 0.300 nan 8.370 nan 0.000 0.465 31 T N 0.083 114.667 114.554 0.050 0.000 2.674 31 T HA -0.195 4.155 4.350 0.000 0.000 0.265 31 T C 1.818 176.410 174.700 -0.180 0.000 1.039 31 T CA 0.923 63.019 62.100 -0.007 0.000 1.150 31 T CB -0.555 68.376 68.868 0.104 0.000 0.864 31 T HN 0.186 nan 8.240 nan 0.000 0.427 32 Y N 1.141 121.190 120.300 -0.419 0.000 2.128 32 Y HA -0.238 4.313 4.550 0.000 0.000 0.284 32 Y C 2.543 178.164 175.900 -0.465 0.000 1.154 32 Y CA 0.898 58.608 58.100 -0.650 0.000 1.149 32 Y CB -0.713 37.257 38.460 -0.818 0.000 0.976 32 Y HN 0.224 nan 8.280 nan 0.000 0.505 33 C N -0.631 118.403 119.300 -0.443 0.000 2.448 33 C HA -0.088 4.372 4.460 0.000 0.000 0.280 33 C C 2.551 177.094 174.990 -0.746 0.000 1.398 33 C CA 1.566 60.145 59.018 -0.733 0.000 1.774 33 C CB -1.317 25.680 27.740 -1.238 0.000 1.888 33 C HN 0.619 nan 8.230 nan 0.000 0.519 34 T N 0.382 114.625 114.554 -0.519 0.000 2.978 34 T HA -0.089 4.261 4.350 0.000 0.000 0.262 34 T C 1.753 176.340 174.700 -0.189 0.000 1.063 34 T CA 1.180 63.139 62.100 -0.236 0.000 1.140 34 T CB -0.105 68.727 68.868 -0.059 0.000 0.886 34 T HN 0.662 nan 8.240 nan 0.000 0.470 35 Q N -0.568 119.072 119.800 -0.267 0.000 2.350 35 Q HA 0.212 4.552 4.340 0.000 0.000 0.225 35 Q C 1.641 177.454 176.000 -0.311 0.000 0.878 35 Q CA 0.268 55.932 55.803 -0.231 0.000 0.935 35 Q CB 0.533 29.162 28.738 -0.181 0.000 1.099 35 Q HN 0.177 nan 8.270 nan 0.000 0.527 36 K N 0.847 120.931 120.400 -0.527 0.000 2.378 36 K HA 0.249 4.569 4.320 0.000 0.000 0.222 36 K C 0.088 176.433 176.600 -0.426 0.000 1.178 36 K CA 0.731 56.670 56.287 -0.579 0.000 0.827 36 K CB 0.653 32.500 32.500 -1.088 0.000 1.412 36 K HN 0.041 nan 8.250 nan 0.000 0.443 37 E N 0.093 119.989 120.200 -0.507 0.000 2.275 37 E HA 0.156 4.506 4.350 0.000 0.000 0.270 37 E C -1.464 175.072 176.600 -0.107 0.000 0.882 37 E CA -0.677 55.621 56.400 -0.171 0.000 0.758 37 E CB 1.896 31.580 29.700 -0.028 0.000 1.195 37 E HN 0.057 nan 8.360 nan 0.000 0.419 38 W N 2.957 124.175 121.300 -0.136 0.000 2.181 38 W HA 0.393 5.053 4.660 0.000 0.000 0.335 38 W C -0.699 175.817 176.519 -0.004 0.000 1.310 38 W CA 0.145 57.437 57.345 -0.088 0.000 1.226 38 W CB 0.656 30.116 29.460 0.001 0.000 1.155 38 W HN 0.536 nan 8.180 nan 0.000 0.565 39 A N 6.789 129.117 122.820 -0.819 0.000 2.539 39 A HA 0.470 4.790 4.320 0.000 0.000 0.296 39 A C -0.263 176.606 177.584 -1.193 0.000 1.073 39 A CA -0.908 50.759 52.037 -0.617 0.000 0.700 39 A CB 1.266 20.182 19.000 -0.140 0.000 1.296 39 A HN 0.877 nan 8.150 nan 0.000 0.405 40 M N 0.880 119.962 119.600 -0.863 0.000 3.168 40 M HA 0.198 4.678 4.480 0.000 0.000 0.202 40 M C -0.502 175.615 176.300 -0.304 0.000 1.310 40 M CA 0.223 55.143 55.300 -0.634 0.000 1.302 40 M CB -1.563 30.855 32.600 -0.303 0.000 1.484 40 M HN 0.546 nan 8.290 nan 0.000 0.434 41 N N 0.053 118.616 118.700 -0.228 0.000 2.513 41 N HA 0.132 4.873 4.740 0.000 0.000 0.274 41 N C 1.027 176.406 175.510 -0.218 0.000 1.189 41 N CA -0.513 52.449 53.050 -0.147 0.000 0.975 41 N CB 2.017 40.267 38.487 -0.396 0.000 1.157 41 N HN 0.189 nan 8.380 nan 0.000 0.465 42 V N 1.739 121.639 119.914 -0.023 0.000 2.568 42 V HA -0.041 4.079 4.120 0.000 0.000 0.253 42 V C 0.942 176.945 176.094 -0.151 0.000 1.072 42 V CA 2.147 64.469 62.300 0.038 0.000 1.084 42 V CB -1.384 30.584 31.823 0.241 0.000 0.676 42 V HN 1.024 nan 8.190 nan 0.000 0.469 43 G N -0.537 108.037 108.800 -0.376 0.000 2.756 43 G HA2 -0.273 3.687 3.960 0.000 0.000 0.678 43 G HA3 -0.273 3.687 3.960 0.000 0.000 0.678 43 G C -0.069 174.815 174.900 -0.027 0.000 1.349 43 G CA 0.250 45.072 45.100 -0.463 0.000 0.847 43 G HN 0.414 nan 8.290 nan 0.000 0.548 44 D N -0.413 119.982 120.400 -0.009 0.000 2.162 44 D HA 0.274 4.915 4.640 0.000 0.000 0.203 44 D C 2.673 179.005 176.300 0.053 0.000 0.967 44 D CA 2.261 56.318 54.000 0.096 0.000 0.840 44 D CB -0.202 40.662 40.800 0.108 0.000 0.972 44 D HN 0.928 nan 8.370 nan 0.000 0.482 45 A N 0.745 123.580 122.820 0.024 0.000 1.845 45 A HA -0.194 4.126 4.320 0.000 0.000 0.215 45 A C 2.097 179.719 177.584 0.063 0.000 1.195 45 A CA 1.559 53.633 52.037 0.062 0.000 0.616 45 A CB -0.500 18.565 19.000 0.109 0.000 0.832 45 A HN 0.155 nan 8.150 nan 0.000 0.443 46 K N -0.805 119.625 120.400 0.049 0.000 2.217 46 K HA -0.041 4.279 4.320 0.000 0.000 0.202 46 K C 2.038 178.648 176.600 0.017 0.000 1.051 46 K CA 0.751 57.063 56.287 0.042 0.000 0.952 46 K CB -0.345 32.190 32.500 0.058 0.000 0.736 46 K HN 0.489 nan 8.250 nan 0.000 0.453 47 G N 1.336 110.161 108.800 0.041 0.000 2.422 47 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 47 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 47 G C 1.307 176.196 174.900 -0.018 0.000 1.146 47 G CA 0.466 45.584 45.100 0.030 0.000 0.769 47 G HN 0.313 nan 8.290 nan 0.000 0.547 48 Q N -0.383 119.419 119.800 0.003 0.000 2.167 48 Q HA 0.037 4.377 4.340 0.000 0.000 0.202 48 Q C 2.558 178.537 176.000 -0.035 0.000 0.970 48 Q CA 0.737 56.535 55.803 -0.008 0.000 0.855 48 Q CB -0.127 28.620 28.738 0.016 0.000 0.911 48 Q HN 0.554 nan 8.270 nan 0.000 0.438 49 I N -0.005 120.537 120.570 -0.046 0.000 2.286 49 I HA -0.264 3.906 4.170 0.000 0.000 0.245 49 I C 2.299 178.317 176.117 -0.165 0.000 1.104 49 I CA 0.944 62.180 61.300 -0.107 0.000 1.397 49 I CB -0.161 37.769 38.000 -0.117 0.000 1.072 49 I HN 0.258 nan 8.210 nan 0.000 0.417 50 M N 0.329 119.841 119.600 -0.147 0.000 2.080 50 M HA -0.244 4.236 4.480 0.000 0.000 0.260 50 M C 1.850 178.066 176.300 -0.141 0.000 1.068 50 M CA 1.808 56.999 55.300 -0.181 0.000 1.109 50 M CB -0.568 31.890 32.600 -0.237 0.000 1.342 50 M HN 0.173 nan 8.290 nan 0.000 0.405 51 D N 0.626 120.960 120.400 -0.110 0.000 2.116 51 D HA -0.154 4.486 4.640 0.000 0.000 0.193 51 D C 1.954 178.215 176.300 -0.065 0.000 0.998 51 D CA 1.857 55.807 54.000 -0.083 0.000 0.836 51 D CB -0.323 40.440 40.800 -0.063 0.000 0.951 51 D HN 0.376 nan 8.370 nan 0.000 0.449 52 A N 0.364 123.145 122.820 -0.064 0.000 1.933 52 A HA -0.132 4.188 4.320 0.000 0.000 0.218 52 A C 2.516 180.073 177.584 -0.046 0.000 1.175 52 A CA 1.293 53.300 52.037 -0.051 0.000 0.628 52 A CB -0.653 18.321 19.000 -0.043 0.000 0.814 52 A HN 0.166 nan 8.150 nan 0.000 0.444 53 V N 0.506 120.386 119.914 -0.058 0.000 2.358 53 V HA -0.205 3.915 4.120 0.000 0.000 0.246 53 V C 2.425 178.591 176.094 0.122 0.000 1.047 53 V CA 1.504 63.828 62.300 0.040 0.000 1.035 53 V CB -0.617 31.196 31.823 -0.017 0.000 0.658 53 V HN 0.499 nan 8.190 nan 0.000 0.452 54 I N 0.193 120.780 120.570 0.028 0.000 2.179 54 I HA -0.218 3.953 4.170 0.000 0.000 0.242 54 I C 2.673 178.807 176.117 0.029 0.000 1.088 54 I CA 1.729 63.049 61.300 0.033 0.000 1.357 54 I CB -1.163 36.816 38.000 -0.034 0.000 1.051 54 I HN 0.327 nan 8.210 nan 0.000 0.409 55 R N 0.475 120.969 120.500 -0.012 0.000 2.091 55 R HA -0.228 4.112 4.340 0.000 0.000 0.238 55 R C 2.211 178.477 176.300 -0.055 0.000 1.136 55 R CA 1.739 57.821 56.100 -0.029 0.000 0.959 55 R CB -0.344 29.934 30.300 -0.037 0.000 0.856 55 R HN 0.495 nan 8.270 nan 0.000 0.437 56 E N 0.063 120.203 120.200 -0.101 0.000 2.051 56 E HA -0.208 4.142 4.350 0.000 0.000 0.192 56 E C 1.348 177.749 176.600 -0.332 0.000 0.991 56 E CA 1.316 57.563 56.400 -0.255 0.000 0.799 56 E CB -0.062 29.393 29.700 -0.407 0.000 0.748 56 E HN 0.383 nan 8.360 nan 0.000 0.449 57 Y N 0.348 120.648 120.300 0.000 0.000 2.475 57 Y HA 0.141 4.691 4.550 0.000 0.000 0.289 57 Y C 1.205 177.106 175.900 0.001 0.000 1.121 57 Y CA 0.861 58.966 58.100 0.008 0.000 1.257 57 Y CB 0.124 38.592 38.460 0.014 0.000 1.026 57 Y HN -0.061 nan 8.280 nan 0.000 0.555 58 S N 1.257 117.019 115.700 0.102 0.000 3.405 58 S HA -0.120 4.350 4.470 0.000 0.000 0.373 58 S C -2.313 172.329 174.600 0.069 0.000 0.939 58 S CA -0.387 57.846 58.200 0.056 0.000 1.295 58 S CB -0.947 62.267 63.200 0.024 0.000 0.919 58 S HN 0.280 nan 8.310 nan 0.000 0.535 59 P HA 0.270 nan 4.420 nan 0.000 0.271 59 P C 0.424 177.741 177.300 0.028 0.000 1.218 59 P CA -0.362 62.771 63.100 0.054 0.000 0.780 59 P CB 1.210 32.934 31.700 0.040 0.000 0.901 60 S N 0.573 116.288 115.700 0.025 0.000 2.483 60 S HA 0.102 4.573 4.470 0.000 0.000 0.221 60 S C 0.489 175.095 174.600 0.009 0.000 1.030 60 S CA 0.233 58.443 58.200 0.016 0.000 0.925 60 S CB -0.127 63.084 63.200 0.018 0.000 0.795 60 S HN 0.387 nan 8.310 nan 0.000 0.511 61 L N 2.163 123.391 121.223 0.008 0.000 2.406 61 L HA 0.582 4.922 4.340 0.000 0.000 0.270 61 L C -1.360 175.506 176.870 -0.007 0.000 0.982 61 L CA -0.425 54.416 54.840 0.001 0.000 0.843 61 L CB 1.543 43.605 42.059 0.005 0.000 1.225 61 L HN -0.136 nan 8.230 nan 0.000 0.412 62 V N 5.287 125.192 119.914 -0.016 0.000 2.555 62 V HA 0.570 4.690 4.120 0.000 0.000 0.302 62 V C -0.663 175.412 176.094 -0.031 0.000 1.038 62 V CA -0.700 61.588 62.300 -0.019 0.000 0.887 62 V CB 1.884 33.694 31.823 -0.021 0.000 0.991 62 V HN 0.641 nan 8.190 nan 0.000 0.434 63 L N 3.931 125.134 121.223 -0.033 0.000 2.333 63 L HA 0.651 4.992 4.340 0.000 0.000 0.280 63 L C -0.362 176.482 176.870 -0.044 0.000 1.004 63 L CA 0.021 54.826 54.840 -0.059 0.000 0.820 63 L CB 1.605 43.617 42.059 -0.080 0.000 1.247 63 L HN 0.847 nan 8.230 nan 0.000 0.416 64 E N 5.161 125.331 120.200 -0.050 0.000 2.171 64 E HA 0.490 4.840 4.350 0.000 0.000 0.271 64 E C -1.679 174.826 176.600 -0.159 0.000 0.916 64 E CA -0.670 55.720 56.400 -0.017 0.000 0.774 64 E CB 1.285 31.033 29.700 0.080 0.000 1.128 64 E HN 0.745 nan 8.360 nan 0.000 0.403 65 L N 4.460 125.495 121.223 -0.313 0.000 2.295 65 L HA 0.575 4.915 4.340 0.000 0.000 0.281 65 L C 0.041 176.650 176.870 -0.435 0.000 1.018 65 L CA -0.443 54.086 54.840 -0.517 0.000 0.841 65 L CB 1.377 42.843 42.059 -0.989 0.000 1.218 65 L HN 0.899 nan 8.230 nan 0.000 0.424 66 G N 2.170 110.825 108.800 -0.242 0.000 2.826 66 G HA2 0.022 3.982 3.960 0.000 0.000 0.623 66 G HA3 0.022 3.982 3.960 0.000 0.000 0.623 66 G C 0.276 175.168 174.900 -0.013 0.000 1.127 66 G CA -0.170 44.852 45.100 -0.130 0.000 1.165 66 G HN 0.784 nan 8.290 nan 0.000 0.504 67 A N 2.722 125.561 122.820 0.031 0.000 1.911 67 A HA 0.499 4.819 4.320 0.000 0.000 0.212 67 A C 1.546 179.230 177.584 0.168 0.000 1.189 67 A CA 1.894 53.984 52.037 0.088 0.000 0.639 67 A CB -0.246 18.785 19.000 0.051 0.000 0.839 67 A HN 2.354 nan 8.150 nan 0.000 0.449 68 Y N -1.440 118.849 120.300 -0.020 0.000 2.836 68 Y HA -0.445 4.105 4.550 0.000 0.000 0.470 68 Y C 1.663 177.486 175.900 -0.129 0.000 1.158 68 Y CA 1.317 59.329 58.100 -0.146 0.000 2.671 68 Y CB -1.562 36.796 38.460 -0.171 0.000 1.183 68 Y HN 0.327 nan 8.280 nan 0.000 0.621 69 C N 1.250 120.274 119.300 -0.460 0.000 2.906 69 C HA 0.568 5.028 4.460 0.000 0.000 0.274 69 C C 1.626 176.547 174.990 -0.114 0.000 1.257 69 C CA 0.849 59.617 59.018 -0.418 0.000 1.695 69 C CB -0.348 27.032 27.740 -0.601 0.000 1.958 69 C HN 1.533 nan 8.230 nan 0.000 0.619 70 G N -0.212 108.590 108.800 0.004 0.000 2.141 70 G HA2 -0.357 3.604 3.960 0.000 0.000 0.231 70 G HA3 -0.357 3.604 3.960 0.000 0.000 0.231 70 G C 0.416 175.360 174.900 0.073 0.000 0.984 70 G CA 0.433 45.556 45.100 0.037 0.000 0.660 70 G HN 0.469 nan 8.290 nan 0.000 0.525 71 Y N 2.571 122.879 120.300 0.014 0.000 2.070 71 Y HA -0.156 4.394 4.550 0.000 0.000 0.280 71 Y C 2.943 178.854 175.900 0.019 0.000 1.148 71 Y CA 3.303 61.420 58.100 0.028 0.000 1.125 71 Y CB -0.375 38.122 38.460 0.061 0.000 0.975 71 Y HN 0.573 nan 8.280 nan 0.000 0.492 72 S N 0.209 116.013 115.700 0.173 0.000 2.423 72 S HA -0.124 4.346 4.470 0.000 0.000 0.231 72 S C 2.147 176.693 174.600 -0.090 0.000 1.014 72 S CA 0.726 58.930 58.200 0.007 0.000 0.965 72 S CB -0.962 62.326 63.200 0.146 0.000 0.785 72 S HN 0.537 nan 8.310 nan 0.000 0.495 73 A N 1.511 124.317 122.820 -0.023 0.000 1.898 73 A HA 0.108 4.428 4.320 0.000 0.000 0.216 73 A C 2.380 179.913 177.584 -0.084 0.000 1.181 73 A CA 1.479 53.492 52.037 -0.040 0.000 0.620 73 A CB -0.996 18.000 19.000 -0.006 0.000 0.819 73 A HN 0.422 nan 8.150 nan 0.000 0.442 74 V N -0.220 119.628 119.914 -0.109 0.000 2.427 74 V HA -0.209 3.911 4.120 0.000 0.000 0.248 74 V C 2.627 178.615 176.094 -0.176 0.000 1.051 74 V CA 2.238 64.463 62.300 -0.125 0.000 1.048 74 V CB -0.743 31.005 31.823 -0.126 0.000 0.666 74 V HN 0.668 nan 8.190 nan 0.000 0.456 75 R N -0.157 120.180 120.500 -0.272 0.000 2.083 75 R HA -0.156 4.184 4.340 0.000 0.000 0.237 75 R C 2.257 178.443 176.300 -0.189 0.000 1.137 75 R CA 2.059 57.992 56.100 -0.280 0.000 0.951 75 R CB -0.278 29.800 30.300 -0.369 0.000 0.851 75 R HN 0.417 nan 8.270 nan 0.000 0.434 76 M N -0.755 118.737 119.600 -0.180 0.000 2.193 76 M HA 0.018 4.498 4.480 0.000 0.000 0.265 76 M C 2.402 178.641 176.300 -0.100 0.000 1.071 76 M CA 1.488 56.700 55.300 -0.147 0.000 1.140 76 M CB -0.173 32.331 32.600 -0.161 0.000 1.369 76 M HN 0.326 nan 8.290 nan 0.000 0.423 77 A N 1.404 124.171 122.820 -0.088 0.000 1.972 77 A HA -0.196 4.124 4.320 0.000 0.000 0.219 77 A C 2.127 179.675 177.584 -0.058 0.000 1.169 77 A CA 1.851 53.851 52.037 -0.063 0.000 0.635 77 A CB -0.864 18.104 19.000 -0.053 0.000 0.810 77 A HN 0.614 nan 8.150 nan 0.000 0.446 78 R N -0.184 120.274 120.500 -0.070 0.000 2.193 78 R HA 0.020 4.360 4.340 0.000 0.000 0.229 78 R C 1.065 177.334 176.300 -0.053 0.000 1.110 78 R CA 1.636 57.699 56.100 -0.060 0.000 0.988 78 R CB -0.459 29.800 30.300 -0.069 0.000 0.871 78 R HN 0.475 nan 8.270 nan 0.000 0.458 79 L N 1.128 122.317 121.223 -0.057 0.000 2.640 79 L HA 0.289 4.629 4.340 0.000 0.000 0.230 79 L C 0.476 177.324 176.870 -0.036 0.000 1.123 79 L CA -0.370 54.441 54.840 -0.047 0.000 0.900 79 L CB 0.181 42.207 42.059 -0.055 0.000 1.146 79 L HN 0.084 nan 8.230 nan 0.000 0.484 80 L N 0.663 121.864 121.223 -0.036 0.000 2.426 80 L HA 0.100 4.440 4.340 0.000 0.000 0.271 80 L C 0.466 177.324 176.870 -0.019 0.000 1.169 80 L CA -0.119 54.706 54.840 -0.025 0.000 0.836 80 L CB 0.508 42.551 42.059 -0.026 0.000 1.112 80 L HN 0.102 nan 8.230 nan 0.000 0.465 81 Q N 3.806 123.599 119.800 -0.012 0.000 2.417 81 Q HA 0.221 4.561 4.340 0.000 0.000 0.241 81 Q C -2.270 173.725 176.000 -0.009 0.000 1.008 81 Q CA -1.124 54.673 55.803 -0.009 0.000 0.901 81 Q CB 0.717 29.453 28.738 -0.004 0.000 1.259 81 Q HN 0.241 nan 8.270 nan 0.000 0.489 82 P HA 0.057 nan 4.420 nan 0.000 0.264 82 P C 0.024 177.321 177.300 -0.004 0.000 1.183 82 P CA 1.361 64.456 63.100 -0.008 0.000 0.763 82 P CB 0.543 32.239 31.700 -0.008 0.000 0.807 83 G N 1.525 110.323 108.800 -0.003 0.000 2.217 83 G HA2 -0.186 3.774 3.960 0.000 0.000 0.246 83 G HA3 -0.186 3.774 3.960 0.000 0.000 0.246 83 G C 0.462 175.363 174.900 0.002 0.000 0.990 83 G CA 0.012 45.112 45.100 0.000 0.000 0.627 83 G HN 0.855 nan 8.290 nan 0.000 0.522 84 A N 0.212 123.031 122.820 -0.001 0.000 2.351 84 A HA 0.796 5.117 4.320 0.000 0.000 0.257 84 A C 0.631 178.213 177.584 -0.003 0.000 1.087 84 A CA 0.208 52.245 52.037 -0.001 0.000 0.798 84 A CB 0.449 19.447 19.000 -0.003 0.000 1.033 84 A HN 0.517 nan 8.150 nan 0.000 0.488 85 R N -0.112 120.386 120.500 -0.003 0.000 2.686 85 R HA 0.571 4.911 4.340 0.000 0.000 0.286 85 R C -1.845 174.445 176.300 -0.017 0.000 0.969 85 R CA -0.858 55.238 56.100 -0.007 0.000 0.898 85 R CB 1.946 32.247 30.300 0.002 0.000 1.183 85 R HN 0.539 nan 8.270 nan 0.000 0.456 86 L N 3.740 124.948 121.223 -0.025 0.000 2.349 86 L HA 0.485 4.825 4.340 0.000 0.000 0.278 86 L C -1.578 175.262 176.870 -0.051 0.000 0.996 86 L CA -0.378 54.441 54.840 -0.036 0.000 0.825 86 L CB 1.514 43.552 42.059 -0.036 0.000 1.243 86 L HN 0.508 nan 8.230 nan 0.000 0.412 87 L N 4.293 125.472 121.223 -0.073 0.000 2.296 87 L HA 0.635 4.975 4.340 0.000 0.000 0.286 87 L C 0.004 176.807 176.870 -0.112 0.000 1.023 87 L CA -0.428 54.338 54.840 -0.123 0.000 0.812 87 L CB 1.822 43.770 42.059 -0.184 0.000 1.223 87 L HN 0.640 nan 8.230 nan 0.000 0.421 88 T N 4.348 118.836 114.554 -0.110 0.000 2.848 88 T HA 0.611 4.961 4.350 0.000 0.000 0.285 88 T C -0.511 174.125 174.700 -0.108 0.000 0.995 88 T CA -0.538 61.509 62.100 -0.088 0.000 0.970 88 T CB 0.898 69.743 68.868 -0.039 0.000 0.976 88 T HN 0.439 nan 8.240 nan 0.000 0.441 89 M N 3.882 123.406 119.600 -0.126 0.000 2.209 89 M HA 0.540 5.020 4.480 0.000 0.000 0.355 89 M C -0.559 175.683 176.300 -0.096 0.000 1.171 89 M CA -0.689 54.537 55.300 -0.124 0.000 1.069 89 M CB 1.480 33.987 32.600 -0.154 0.000 1.622 89 M HN 0.527 nan 8.290 nan 0.000 0.459 90 E N 3.467 123.631 120.200 -0.060 0.000 2.281 90 E HA 0.270 4.620 4.350 0.000 0.000 0.266 90 E C -0.061 176.522 176.600 -0.029 0.000 0.893 90 E CA -0.392 55.992 56.400 -0.027 0.000 0.798 90 E CB 1.256 30.976 29.700 0.034 0.000 1.245 90 E HN 0.769 nan 8.360 nan 0.000 0.410 91 M N 2.513 122.080 119.600 -0.055 0.000 2.349 91 M HA 0.237 4.717 4.480 0.000 0.000 0.266 91 M C 0.578 176.846 176.300 -0.052 0.000 1.076 91 M CA 0.494 55.763 55.300 -0.051 0.000 1.126 91 M CB 0.150 32.710 32.600 -0.065 0.000 1.392 91 M HN 0.207 nan 8.290 nan 0.000 0.440 92 N N 3.247 121.906 118.700 -0.068 0.000 2.401 92 N HA 0.155 4.895 4.740 0.000 0.000 0.255 92 N C -1.873 173.569 175.510 -0.114 0.000 1.110 92 N CA -1.536 51.412 53.050 -0.170 0.000 0.949 92 N CB 1.131 39.335 38.487 -0.472 0.000 1.110 92 N HN 0.125 nan 8.380 nan 0.000 0.490 93 P HA -0.133 nan 4.420 nan 0.000 0.218 93 P C 0.401 177.682 177.300 -0.032 0.000 1.148 93 P CA 1.120 64.195 63.100 -0.042 0.000 0.822 93 P CB 0.568 32.248 31.700 -0.035 0.000 0.784 94 D N -0.897 119.451 120.400 -0.085 0.000 2.117 94 D HA -0.151 4.489 4.640 0.000 0.000 0.198 94 D C 2.083 178.449 176.300 0.110 0.000 0.982 94 D CA 1.182 55.167 54.000 -0.026 0.000 0.828 94 D CB -0.626 40.129 40.800 -0.074 0.000 0.967 94 D HN 0.201 nan 8.370 nan 0.000 0.464 95 Y N 1.285 121.591 120.300 0.010 0.000 2.242 95 Y HA 0.046 4.597 4.550 0.000 0.000 0.291 95 Y C 2.532 178.415 175.900 -0.028 0.000 1.137 95 Y CA -0.015 58.075 58.100 -0.015 0.000 1.181 95 Y CB -1.171 37.323 38.460 0.057 0.000 0.989 95 Y HN -0.098 nan 8.280 nan 0.000 0.527 96 A N 0.164 123.069 122.820 0.142 0.000 1.933 96 A HA -0.081 4.240 4.320 0.000 0.000 0.218 96 A C 2.523 180.133 177.584 0.043 0.000 1.175 96 A CA 1.789 53.868 52.037 0.069 0.000 0.628 96 A CB -1.015 18.008 19.000 0.038 0.000 0.814 96 A HN 0.363 nan 8.150 nan 0.000 0.444 97 A N 0.065 122.910 122.820 0.042 0.000 1.898 97 A HA -0.025 4.295 4.320 0.000 0.000 0.216 97 A C 2.016 179.609 177.584 0.015 0.000 1.181 97 A CA 1.490 53.541 52.037 0.024 0.000 0.620 97 A CB -0.446 18.567 19.000 0.020 0.000 0.819 97 A HN 0.407 nan 8.150 nan 0.000 0.442 98 I N 0.157 120.737 120.570 0.016 0.000 2.226 98 I HA -0.182 3.988 4.170 0.000 0.000 0.245 98 I C 2.499 178.595 176.117 -0.035 0.000 1.100 98 I CA 2.003 63.287 61.300 -0.026 0.000 1.374 98 I CB -1.961 35.999 38.000 -0.067 0.000 1.057 98 I HN 0.242 nan 8.210 nan 0.000 0.413 99 T N 0.409 114.951 114.554 -0.020 0.000 2.720 99 T HA -0.249 4.101 4.350 0.000 0.000 0.268 99 T C 1.861 176.561 174.700 0.001 0.000 1.037 99 T CA 1.700 63.792 62.100 -0.013 0.000 1.144 99 T CB -0.226 68.646 68.868 0.007 0.000 0.864 99 T HN 0.215 nan 8.240 nan 0.000 0.444 100 Q N 0.836 120.640 119.800 0.008 0.000 2.050 100 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 100 Q C 2.396 178.407 176.000 0.019 0.000 0.980 100 Q CA 1.535 57.346 55.803 0.013 0.000 0.840 100 Q CB -0.350 28.397 28.738 0.015 0.000 0.898 100 Q HN 0.333 nan 8.270 nan 0.000 0.424 101 Q N -0.676 119.132 119.800 0.015 0.000 2.124 101 Q HA -0.123 4.218 4.340 0.000 0.000 0.202 101 Q C 1.994 178.022 176.000 0.047 0.000 0.977 101 Q CA 1.445 57.264 55.803 0.026 0.000 0.850 101 Q CB -0.365 28.373 28.738 0.000 0.000 0.901 101 Q HN 0.404 nan 8.270 nan 0.000 0.429 102 M N 0.187 119.797 119.600 0.017 0.000 2.117 102 M HA -0.097 4.383 4.480 0.000 0.000 0.262 102 M C 1.898 178.243 176.300 0.074 0.000 1.065 102 M CA 1.329 56.647 55.300 0.030 0.000 1.114 102 M CB -0.335 32.260 32.600 -0.010 0.000 1.361 102 M HN 0.125 nan 8.290 nan 0.000 0.408 103 L N -0.399 120.850 121.223 0.042 0.000 2.046 103 L HA -0.239 4.101 4.340 0.000 0.000 0.208 103 L C 2.123 179.019 176.870 0.044 0.000 1.077 103 L CA 0.932 55.792 54.840 0.032 0.000 0.747 103 L CB -1.026 41.040 42.059 0.012 0.000 0.896 103 L HN 0.322 nan 8.230 nan 0.000 0.432 104 N N 0.079 118.812 118.700 0.056 0.000 2.084 104 N HA -0.229 4.511 4.740 0.000 0.000 0.190 104 N C 1.726 177.275 175.510 0.065 0.000 1.030 104 N CA 1.404 54.484 53.050 0.050 0.000 0.849 104 N CB -0.531 37.989 38.487 0.055 0.000 1.012 104 N HN 0.190 nan 8.380 nan 0.000 0.423 105 F N 1.487 121.421 119.950 -0.026 0.000 2.171 105 F HA -0.077 4.450 4.527 0.000 0.000 0.300 105 F C 2.101 177.884 175.800 -0.029 0.000 1.090 105 F CA 1.249 59.232 58.000 -0.028 0.000 1.293 105 F CB -0.184 38.798 39.000 -0.031 0.000 1.013 105 F HN 0.043 nan 8.300 nan 0.000 0.486 106 A N -0.289 122.602 122.820 0.118 0.000 2.167 106 A HA 0.262 4.582 4.320 0.000 0.000 0.214 106 A C 1.849 179.404 177.584 -0.049 0.000 1.151 106 A CA 0.887 52.943 52.037 0.030 0.000 0.735 106 A CB -1.397 17.634 19.000 0.052 0.000 0.802 106 A HN 0.956 nan 8.150 nan 0.000 0.467 107 G N -1.336 107.432 108.800 -0.053 0.000 2.176 107 G HA2 -0.216 3.744 3.960 0.000 0.000 0.252 107 G HA3 -0.216 3.744 3.960 0.000 0.000 0.252 107 G C 0.364 175.240 174.900 -0.039 0.000 1.024 107 G CA 0.464 45.527 45.100 -0.061 0.000 0.755 107 G HN 0.565 nan 8.290 nan 0.000 0.507 108 L N 0.522 121.731 121.223 -0.024 0.000 2.857 108 L HA 0.163 4.504 4.340 0.000 0.000 0.249 108 L C 2.555 179.416 176.870 -0.015 0.000 1.172 108 L CA 0.429 55.255 54.840 -0.023 0.000 0.980 108 L CB 0.287 42.331 42.059 -0.026 0.000 1.299 108 L HN 0.442 nan 8.230 nan 0.000 0.535 109 Q N -0.082 119.712 119.800 -0.010 0.000 2.234 109 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 109 Q C 0.624 176.621 176.000 -0.004 0.000 0.980 109 Q CA 1.642 57.443 55.803 -0.004 0.000 0.869 109 Q CB -0.197 28.541 28.738 0.001 0.000 0.912 109 Q HN 0.445 nan 8.270 nan 0.000 0.436 110 D N 1.271 121.666 120.400 -0.008 0.000 2.224 110 D HA -0.033 4.608 4.640 0.000 0.000 0.205 110 D C 1.407 177.705 176.300 -0.004 0.000 0.965 110 D CA 0.858 54.855 54.000 -0.005 0.000 0.852 110 D CB 0.163 40.958 40.800 -0.008 0.000 0.947 110 D HN 0.440 nan 8.370 nan 0.000 0.494 111 K N 0.124 120.518 120.400 -0.010 0.000 2.314 111 K HA 0.092 4.412 4.320 0.000 0.000 0.198 111 K C 0.456 177.048 176.600 -0.013 0.000 1.045 111 K CA 0.219 56.499 56.287 -0.012 0.000 0.988 111 K CB 1.125 33.614 32.500 -0.019 0.000 0.783 111 K HN -0.074 nan 8.250 nan 0.000 0.484 112 V N 1.409 121.316 119.914 -0.013 0.000 2.581 112 V HA 0.240 4.361 4.120 0.000 0.000 0.303 112 V C -0.260 175.827 176.094 -0.011 0.000 1.041 112 V CA -0.767 61.523 62.300 -0.017 0.000 0.907 112 V CB 1.850 33.661 31.823 -0.020 0.000 0.994 112 V HN -0.014 nan 8.190 nan 0.000 0.442 113 T N 5.310 119.849 114.554 -0.025 0.000 2.809 113 T HA 0.595 4.946 4.350 0.000 0.000 0.284 113 T C -0.313 174.351 174.700 -0.059 0.000 0.992 113 T CA -0.161 61.926 62.100 -0.022 0.000 0.957 113 T CB 0.919 69.781 68.868 -0.011 0.000 0.942 113 T HN 0.396 nan 8.240 nan 0.000 0.439 114 I N 4.011 124.562 120.570 -0.033 0.000 2.342 114 I HA 0.319 4.489 4.170 0.000 0.000 0.291 114 I C -0.176 175.908 176.117 -0.053 0.000 1.010 114 I CA -0.626 60.649 61.300 -0.042 0.000 1.308 114 I CB 0.814 38.807 38.000 -0.011 0.000 1.400 114 I HN 0.344 nan 8.210 nan 0.000 0.488 115 L N 6.129 127.292 121.223 -0.100 0.000 2.262 115 L HA 0.344 4.684 4.340 0.000 0.000 0.288 115 L C -0.186 176.656 176.870 -0.046 0.000 1.035 115 L CA -0.532 54.249 54.840 -0.098 0.000 0.820 115 L CB 0.908 42.838 42.059 -0.214 0.000 1.204 115 L HN 0.547 nan 8.230 nan 0.000 0.424 116 N N 2.841 121.538 118.700 -0.006 0.000 2.437 116 N HA 0.636 5.376 4.740 0.000 0.000 0.243 116 N C -0.210 175.299 175.510 -0.002 0.000 1.041 116 N CA 0.243 53.291 53.050 -0.003 0.000 0.940 116 N CB 1.114 39.606 38.487 0.008 0.000 1.133 116 N HN 0.838 nan 8.380 nan 0.000 0.506 117 G N 0.781 109.572 108.800 -0.016 0.000 2.320 117 G HA2 0.483 4.443 3.960 0.000 0.000 0.297 117 G HA3 0.483 4.443 3.960 0.000 0.000 0.297 117 G C -1.695 173.190 174.900 -0.025 0.000 1.344 117 G CA -0.340 44.753 45.100 -0.012 0.000 0.851 117 G HN 0.609 nan 8.290 nan 0.000 0.567 118 A N 0.015 122.827 122.820 -0.014 0.000 2.363 118 A HA 0.643 4.964 4.320 0.000 0.000 0.270 118 A C 1.761 179.338 177.584 -0.011 0.000 1.121 118 A CA 0.888 52.917 52.037 -0.013 0.000 0.800 118 A CB 0.622 19.625 19.000 0.005 0.000 1.052 118 A HN 2.193 nan 8.150 nan 0.000 0.493 119 S N 1.860 117.552 115.700 -0.014 0.000 2.380 119 S HA -0.320 4.150 4.470 0.000 0.000 0.229 119 S C 1.736 176.336 174.600 0.001 0.000 1.043 119 S CA 1.688 59.873 58.200 -0.024 0.000 1.038 119 S CB -0.600 62.588 63.200 -0.019 0.000 0.872 119 S HN 0.880 nan 8.310 nan 0.000 0.456 120 Q N 1.413 121.228 119.800 0.024 0.000 2.226 120 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 120 Q C 0.880 176.890 176.000 0.017 0.000 0.975 120 Q CA 1.719 57.537 55.803 0.024 0.000 0.866 120 Q CB -0.624 28.132 28.738 0.031 0.000 0.915 120 Q HN 0.580 nan 8.270 nan 0.000 0.440 121 D N 0.641 121.050 120.400 0.015 0.000 2.240 121 D HA 0.113 4.753 4.640 0.000 0.000 0.206 121 D C 2.161 178.473 176.300 0.019 0.000 0.963 121 D CA 0.421 54.431 54.000 0.017 0.000 0.863 121 D CB 0.226 41.036 40.800 0.017 0.000 0.973 121 D HN 0.248 nan 8.370 nan 0.000 0.501 122 L N 0.407 121.637 121.223 0.011 0.000 2.249 122 L HA 0.095 4.436 4.340 0.000 0.000 0.207 122 L C 2.459 179.336 176.870 0.013 0.000 1.090 122 L CA 0.253 55.102 54.840 0.016 0.000 0.802 122 L CB -0.053 41.998 42.059 -0.013 0.000 0.947 122 L HN -0.088 nan 8.230 nan 0.000 0.453 123 I N 0.740 121.306 120.570 -0.006 0.000 2.194 123 I HA -0.225 3.945 4.170 0.000 0.000 0.246 123 I C -0.430 175.694 176.117 0.012 0.000 1.093 123 I CA 1.539 62.833 61.300 -0.009 0.000 1.355 123 I CB -1.158 36.832 38.000 -0.016 0.000 1.046 123 I HN 0.208 nan 8.210 nan 0.000 0.413 124 P HA -0.129 nan 4.420 nan 0.000 0.230 124 P C 0.995 178.316 177.300 0.034 0.000 1.158 124 P CA 1.176 64.289 63.100 0.023 0.000 0.769 124 P CB 0.023 31.735 31.700 0.020 0.000 0.807 125 Q N -1.744 118.087 119.800 0.052 0.000 2.247 125 Q HA 0.191 4.531 4.340 0.000 0.000 0.211 125 Q C 1.676 177.754 176.000 0.131 0.000 0.861 125 Q CA -0.136 55.713 55.803 0.077 0.000 0.949 125 Q CB -0.092 28.700 28.738 0.090 0.000 1.115 125 Q HN 0.273 nan 8.270 nan 0.000 0.507 126 L N 0.736 122.029 121.223 0.118 0.000 2.012 126 L HA -0.246 4.094 4.340 0.000 0.000 0.210 126 L C 2.175 179.130 176.870 0.141 0.000 1.073 126 L CA 1.552 56.485 54.840 0.154 0.000 0.748 126 L CB -0.326 41.765 42.059 0.053 0.000 0.891 126 L HN 0.195 nan 8.230 nan 0.000 0.431 127 K N -0.117 120.328 120.400 0.076 0.000 2.057 127 K HA -0.229 4.091 4.320 0.000 0.000 0.207 127 K C 2.133 178.758 176.600 0.041 0.000 1.049 127 K CA 1.339 57.658 56.287 0.053 0.000 0.931 127 K CB -0.134 32.386 32.500 0.032 0.000 0.714 127 K HN 0.238 nan 8.250 nan 0.000 0.440 128 K N 1.727 122.146 120.400 0.031 0.000 1.973 128 K HA -0.126 4.195 4.320 0.000 0.000 0.210 128 K C 1.849 178.424 176.600 -0.042 0.000 1.045 128 K CA 1.426 57.712 56.287 -0.001 0.000 0.937 128 K CB 0.108 32.606 32.500 -0.003 0.000 0.721 128 K HN -0.053 nan 8.250 nan 0.000 0.438 129 K N -0.861 119.497 120.400 -0.070 0.000 2.296 129 K HA -0.073 4.247 4.320 0.000 0.000 0.200 129 K C 0.843 177.134 176.600 -0.515 0.000 1.048 129 K CA 0.868 56.985 56.287 -0.283 0.000 0.966 129 K CB 0.224 32.510 32.500 -0.358 0.000 0.754 129 K HN 0.253 nan 8.250 nan 0.000 0.466 130 Y N 0.284 120.580 120.300 -0.006 0.000 2.612 130 Y HA 0.093 4.643 4.550 0.000 0.000 0.250 130 Y C -0.508 175.388 175.900 -0.006 0.000 1.175 130 Y CA -1.012 57.084 58.100 -0.007 0.000 1.205 130 Y CB 0.411 38.866 38.460 -0.009 0.000 1.201 130 Y HN 0.034 nan 8.280 nan 0.000 0.532 131 D N 0.961 121.404 120.400 0.072 0.000 2.803 131 D HA -0.157 4.483 4.640 0.000 0.000 0.233 131 D C -1.343 174.996 176.300 0.064 0.000 1.182 131 D CA 0.445 54.475 54.000 0.049 0.000 0.726 131 D CB -0.774 40.044 40.800 0.030 0.000 0.987 131 D HN 0.033 nan 8.370 nan 0.000 0.412 132 V N 1.811 121.766 119.914 0.068 0.000 2.540 132 V HA 0.369 4.489 4.120 0.000 0.000 0.302 132 V C 0.839 176.954 176.094 0.035 0.000 1.035 132 V CA -0.381 61.950 62.300 0.052 0.000 0.873 132 V CB 1.864 33.720 31.823 0.055 0.000 0.992 132 V HN 0.303 nan 8.190 nan 0.000 0.428 133 D N 2.813 123.229 120.400 0.026 0.000 2.628 133 D HA 0.108 4.748 4.640 0.000 0.000 0.258 133 D C 0.748 177.058 176.300 0.018 0.000 1.165 133 D CA 1.380 55.393 54.000 0.022 0.000 0.991 133 D CB 0.613 41.426 40.800 0.021 0.000 1.104 133 D HN 0.698 nan 8.370 nan 0.000 0.438 134 T N -1.469 113.095 114.554 0.017 0.000 2.896 134 T HA 0.616 4.966 4.350 0.000 0.000 0.297 134 T C -0.333 174.372 174.700 0.009 0.000 1.108 134 T CA -0.932 61.175 62.100 0.012 0.000 1.004 134 T CB 1.265 70.146 68.868 0.021 0.000 1.159 134 T HN 0.046 nan 8.240 nan 0.000 0.499 135 L N 1.921 123.144 121.223 -0.001 0.000 2.334 135 L HA 0.417 4.757 4.340 0.000 0.000 0.277 135 L C 0.638 177.512 176.870 0.006 0.000 1.075 135 L CA -0.884 53.954 54.840 -0.004 0.000 0.804 135 L CB 0.853 42.901 42.059 -0.019 0.000 1.174 135 L HN 0.746 nan 8.230 nan 0.000 0.438 136 D N 1.690 122.094 120.400 0.007 0.000 2.183 136 D HA 0.080 4.720 4.640 0.000 0.000 0.205 136 D C 0.279 176.573 176.300 -0.010 0.000 0.962 136 D CA 1.249 55.257 54.000 0.012 0.000 0.849 136 D CB 0.659 41.473 40.800 0.023 0.000 0.978 136 D HN 0.383 nan 8.370 nan 0.000 0.488 137 M N 0.435 120.027 119.600 -0.013 0.000 2.470 137 M HA 0.333 4.814 4.480 0.000 0.000 0.285 137 M C -2.274 174.022 176.300 -0.007 0.000 1.213 137 M CA -0.543 54.743 55.300 -0.022 0.000 0.901 137 M CB 2.820 35.402 32.600 -0.031 0.000 1.718 137 M HN -0.391 nan 8.290 nan 0.000 0.469 138 V N 3.856 123.773 119.914 0.005 0.000 2.577 138 V HA 0.525 4.645 4.120 0.000 0.000 0.303 138 V C -1.433 174.693 176.094 0.053 0.000 1.042 138 V CA -0.606 61.694 62.300 -0.001 0.000 0.872 138 V CB 1.830 33.631 31.823 -0.036 0.000 0.998 138 V HN 0.716 nan 8.190 nan 0.000 0.423 139 F N 6.240 126.105 119.950 -0.141 0.000 2.361 139 F HA 0.731 5.258 4.527 0.000 0.000 0.364 139 F C -0.789 174.866 175.800 -0.243 0.000 1.117 139 F CA -1.285 56.623 58.000 -0.153 0.000 1.071 139 F CB 1.169 40.103 39.000 -0.110 0.000 1.188 139 F HN 0.292 nan 8.300 nan 0.000 0.464 140 L N 6.299 127.083 121.223 -0.732 0.000 2.257 140 L HA 0.345 4.685 4.340 0.000 0.000 0.290 140 L C -0.170 176.040 176.870 -1.101 0.000 1.044 140 L CA 0.164 54.413 54.840 -0.985 0.000 0.810 140 L CB 1.034 42.336 42.059 -1.262 0.000 1.193 140 L HN 0.585 nan 8.230 nan 0.000 0.425 141 D N 0.258 120.227 120.400 -0.718 0.000 3.120 141 D HA 0.081 4.722 4.640 0.000 0.000 0.331 141 D C 0.071 176.399 176.300 0.046 0.000 1.595 141 D CA -0.144 53.657 54.000 -0.331 0.000 0.771 141 D CB 0.196 40.597 40.800 -0.666 0.000 1.274 141 D HN 0.527 nan 8.370 nan 0.000 0.503 142 H N -1.895 117.149 119.070 -0.043 0.000 3.463 142 H HA 0.434 4.991 4.556 0.000 0.000 0.213 142 H C 0.087 175.561 175.328 0.244 0.000 1.629 142 H CA -1.052 54.945 56.048 -0.084 0.000 1.681 142 H CB -0.787 28.839 29.762 -0.227 0.000 1.239 142 H HN 0.012 nan 8.280 nan 0.000 0.948 143 W N 1.572 122.826 121.300 -0.077 0.000 2.264 143 W HA 0.061 4.721 4.660 0.000 0.000 0.331 143 W C 0.980 177.305 176.519 -0.322 0.000 1.364 143 W CA -1.010 56.235 57.345 -0.167 0.000 1.253 143 W CB 0.681 30.061 29.460 -0.133 0.000 1.215 143 W HN 0.371 nan 8.180 nan 0.000 0.561 144 K N 1.913 122.256 120.400 -0.095 0.000 2.211 144 K HA -0.190 4.130 4.320 0.000 0.000 0.204 144 K C 1.302 177.673 176.600 -0.381 0.000 1.047 144 K CA 1.506 57.475 56.287 -0.530 0.000 0.935 144 K CB -0.615 31.615 32.500 -0.449 0.000 0.728 144 K HN 0.606 nan 8.250 nan 0.000 0.452 145 D N -0.027 120.273 120.400 -0.167 0.000 2.363 145 D HA -0.112 4.528 4.640 0.000 0.000 0.226 145 D C 1.175 177.440 176.300 -0.057 0.000 1.020 145 D CA 0.340 54.283 54.000 -0.096 0.000 0.892 145 D CB 0.130 40.895 40.800 -0.058 0.000 0.900 145 D HN -0.035 nan 8.370 nan 0.000 0.531 146 R N -0.585 119.856 120.500 -0.098 0.000 2.290 146 R HA 0.064 4.404 4.340 0.000 0.000 0.197 146 R C 1.362 177.682 176.300 0.034 0.000 0.913 146 R CA -0.122 55.927 56.100 -0.086 0.000 1.040 146 R CB -0.618 29.523 30.300 -0.265 0.000 0.992 146 R HN 0.211 nan 8.270 nan 0.000 0.500 147 Y N 1.291 121.453 120.300 -0.230 0.000 2.081 147 Y HA -0.193 4.357 4.550 0.000 0.000 0.280 147 Y C 2.355 178.240 175.900 -0.025 0.000 1.163 147 Y CA 0.815 58.775 58.100 -0.234 0.000 1.135 147 Y CB -0.678 37.446 38.460 -0.561 0.000 0.970 147 Y HN -0.026 nan 8.280 nan 0.000 0.498 148 L N 0.304 121.684 121.223 0.262 0.000 2.005 148 L HA -0.121 4.219 4.340 0.000 0.000 0.207 148 L C -0.381 176.521 176.870 0.052 0.000 1.072 148 L CA 1.480 56.439 54.840 0.198 0.000 0.744 148 L CB -1.570 40.539 42.059 0.085 0.000 0.895 148 L HN 0.143 nan 8.230 nan 0.000 0.433 149 P HA -0.182 nan 4.420 nan 0.000 0.216 149 P C 0.635 177.955 177.300 0.033 0.000 1.150 149 P CA 1.543 64.651 63.100 0.013 0.000 0.837 149 P CB -0.107 31.603 31.700 0.017 0.000 0.786 150 D N -0.938 119.502 120.400 0.066 0.000 2.183 150 D HA -0.067 4.573 4.640 0.000 0.000 0.203 150 D C 1.942 178.268 176.300 0.043 0.000 0.969 150 D CA 1.169 55.207 54.000 0.063 0.000 0.842 150 D CB -0.769 40.102 40.800 0.119 0.000 0.957 150 D HN 0.146 nan 8.370 nan 0.000 0.484 151 T N 0.924 115.521 114.554 0.072 0.000 2.777 151 T HA -0.031 4.319 4.350 0.000 0.000 0.266 151 T C 2.181 176.931 174.700 0.082 0.000 1.040 151 T CA 0.500 62.661 62.100 0.103 0.000 1.141 151 T CB -0.119 68.875 68.868 0.210 0.000 0.868 151 T HN 0.130 nan 8.240 nan 0.000 0.444 152 L N 0.197 121.445 121.223 0.041 0.000 2.141 152 L HA -0.023 4.317 4.340 0.000 0.000 0.209 152 L C 2.371 179.258 176.870 0.027 0.000 1.094 152 L CA 0.571 55.428 54.840 0.028 0.000 0.763 152 L CB -0.460 41.581 42.059 -0.030 0.000 0.908 152 L HN 0.204 nan 8.230 nan 0.000 0.437 153 L N -0.298 120.937 121.223 0.020 0.000 2.056 153 L HA -0.167 4.173 4.340 0.000 0.000 0.207 153 L C 2.328 179.200 176.870 0.003 0.000 1.078 153 L CA 1.633 56.481 54.840 0.013 0.000 0.749 153 L CB -0.384 41.683 42.059 0.014 0.000 0.901 153 L HN 0.102 nan 8.230 nan 0.000 0.433 154 L N -0.931 120.289 121.223 -0.004 0.000 2.046 154 L HA -0.242 4.098 4.340 0.000 0.000 0.208 154 L C 2.540 179.379 176.870 -0.050 0.000 1.077 154 L CA 1.570 56.393 54.840 -0.029 0.000 0.747 154 L CB -0.509 41.527 42.059 -0.038 0.000 0.896 154 L HN 0.402 nan 8.230 nan 0.000 0.432 155 E N 0.267 120.441 120.200 -0.044 0.000 2.072 155 E HA -0.249 4.101 4.350 0.000 0.000 0.191 155 E C 2.262 178.856 176.600 -0.009 0.000 0.985 155 E CA 0.918 57.278 56.400 -0.067 0.000 0.801 155 E CB 0.110 29.809 29.700 -0.002 0.000 0.750 155 E HN 0.229 nan 8.360 nan 0.000 0.452 156 K N 0.403 120.811 120.400 0.014 0.000 2.032 156 K HA -0.144 4.177 4.320 0.000 0.000 0.209 156 K C 1.753 178.362 176.600 0.014 0.000 1.048 156 K CA 1.505 57.805 56.287 0.022 0.000 0.927 156 K CB -0.265 32.249 32.500 0.024 0.000 0.712 156 K HN 0.272 nan 8.250 nan 0.000 0.441 157 C N 0.887 120.190 119.300 0.005 0.000 2.546 157 C HA 0.163 4.624 4.460 0.000 0.000 0.275 157 C C 1.168 176.159 174.990 0.002 0.000 1.393 157 C CA 0.273 59.294 59.018 0.005 0.000 1.703 157 C CB -1.482 26.261 27.740 0.004 0.000 1.710 157 C HN 0.732 nan 8.230 nan 0.000 0.581 158 G N 1.044 109.842 108.800 -0.003 0.000 2.249 158 G HA2 -0.283 3.678 3.960 0.000 0.000 0.273 158 G HA3 -0.283 3.678 3.960 0.000 0.000 0.273 158 G C 0.483 175.375 174.900 -0.013 0.000 1.036 158 G CA 0.322 45.421 45.100 -0.002 0.000 0.824 158 G HN 0.605 nan 8.290 nan 0.000 0.504 159 L N -1.296 119.906 121.223 -0.035 0.000 2.529 159 L HA 0.365 4.705 4.340 0.000 0.000 0.223 159 L C 1.404 178.240 176.870 -0.058 0.000 1.113 159 L CA 0.227 55.046 54.840 -0.035 0.000 0.861 159 L CB 0.035 42.073 42.059 -0.035 0.000 1.012 159 L HN 0.262 nan 8.230 nan 0.000 0.461 160 L N 0.347 121.499 121.223 -0.118 0.000 2.331 160 L HA 0.507 4.847 4.340 0.000 0.000 0.275 160 L C -0.309 176.543 176.870 -0.030 0.000 1.022 160 L CA -0.764 53.967 54.840 -0.181 0.000 0.812 160 L CB 1.518 43.216 42.059 -0.601 0.000 1.257 160 L HN 0.088 nan 8.230 nan 0.000 0.435 161 R N 0.525 121.089 120.500 0.106 0.000 2.836 161 R HA 0.437 4.777 4.340 0.000 0.000 0.269 161 R C -0.983 175.485 176.300 0.279 0.000 1.010 161 R CA -1.134 55.084 56.100 0.196 0.000 0.930 161 R CB 0.802 31.161 30.300 0.098 0.000 1.218 161 R HN 0.312 nan 8.270 nan 0.000 0.473 162 K N 0.518 121.017 120.400 0.164 0.000 2.466 162 K HA 0.198 4.518 4.320 0.000 0.000 0.278 162 K C 0.300 176.945 176.600 0.075 0.000 1.048 162 K CA 1.669 57.989 56.287 0.055 0.000 1.088 162 K CB -0.223 32.266 32.500 -0.018 0.000 0.884 162 K HN 0.883 nan 8.250 nan 0.000 0.478 163 G N 2.594 111.441 108.800 0.078 0.000 2.218 163 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 163 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 163 G C 0.131 175.069 174.900 0.064 0.000 0.994 163 G CA 0.054 45.199 45.100 0.074 0.000 0.637 163 G HN 0.650 nan 8.290 nan 0.000 0.505 164 T N 1.544 116.165 114.554 0.111 0.000 2.902 164 T HA 0.409 4.759 4.350 0.000 0.000 0.301 164 T C 0.510 175.244 174.700 0.056 0.000 1.012 164 T CA 0.348 62.492 62.100 0.074 0.000 1.151 164 T CB 1.967 70.888 68.868 0.088 0.000 0.946 164 T HN 0.477 nan 8.240 nan 0.000 0.542 165 V N 5.459 125.343 119.914 -0.050 0.000 2.370 165 V HA 0.325 4.446 4.120 0.000 0.000 0.279 165 V C -0.144 175.953 176.094 0.004 0.000 1.029 165 V CA -0.729 61.512 62.300 -0.097 0.000 0.870 165 V CB 1.109 32.706 31.823 -0.376 0.000 0.984 165 V HN 0.587 nan 8.190 nan 0.000 0.451 166 L N 6.085 127.363 121.223 0.091 0.000 2.296 166 L HA 0.553 4.893 4.340 0.000 0.000 0.286 166 L C -0.516 176.428 176.870 0.124 0.000 1.023 166 L CA -0.108 54.799 54.840 0.111 0.000 0.812 166 L CB 1.508 43.675 42.059 0.180 0.000 1.223 166 L HN 0.509 nan 8.230 nan 0.000 0.421 167 L N 4.007 125.302 121.223 0.119 0.000 2.319 167 L HA 0.855 5.195 4.340 0.000 0.000 0.281 167 L C -0.419 176.546 176.870 0.159 0.000 1.005 167 L CA -0.291 54.657 54.840 0.179 0.000 0.828 167 L CB 1.325 43.502 42.059 0.195 0.000 1.227 167 L HN 0.652 nan 8.230 nan 0.000 0.415 168 A N 3.511 126.415 122.820 0.140 0.000 2.318 168 A HA 0.623 4.943 4.320 0.000 0.000 0.324 168 A C -0.900 176.780 177.584 0.160 0.000 1.170 168 A CA -0.605 51.432 52.037 0.001 0.000 0.810 168 A CB 0.793 19.803 19.000 0.017 0.000 1.198 168 A HN 0.684 nan 8.150 nan 0.000 0.484 169 D N 0.880 121.338 120.400 0.097 0.000 2.294 169 D HA 0.346 4.986 4.640 0.000 0.000 0.250 169 D C 0.216 176.652 176.300 0.227 0.000 1.058 169 D CA 0.353 54.469 54.000 0.194 0.000 0.950 169 D CB 0.347 41.243 40.800 0.161 0.000 1.158 169 D HN 0.616 nan 8.370 nan 0.000 0.453 170 N N 0.261 119.067 118.700 0.178 0.000 2.735 170 N HA -0.211 4.529 4.740 0.000 0.000 0.248 170 N C 0.882 176.459 175.510 0.111 0.000 1.083 170 N CA 0.647 53.774 53.050 0.128 0.000 0.703 170 N CB -1.440 37.100 38.487 0.090 0.000 1.005 170 N HN 0.254 nan 8.380 nan 0.000 0.550 171 V N -3.478 116.547 119.914 0.184 0.000 3.141 171 V HA -0.021 4.099 4.120 0.000 0.000 0.265 171 V C 1.592 177.764 176.094 0.129 0.000 1.126 171 V CA 1.063 63.479 62.300 0.195 0.000 1.141 171 V CB -0.249 31.759 31.823 0.308 0.000 0.743 171 V HN 0.363 nan 8.190 nan 0.000 0.492 172 I N -0.302 120.339 120.570 0.117 0.000 3.136 172 I HA 0.307 4.478 4.170 0.000 0.000 0.262 172 I C 0.662 176.800 176.117 0.034 0.000 1.132 172 I CA 0.827 62.167 61.300 0.067 0.000 1.450 172 I CB 0.598 38.647 38.000 0.081 0.000 1.315 172 I HN 0.186 nan 8.210 nan 0.000 0.460 173 V N 2.717 122.656 119.914 0.043 0.000 2.525 173 V HA 0.280 4.400 4.120 0.000 0.000 0.299 173 V C -1.939 174.176 176.094 0.034 0.000 1.034 173 V CA -0.834 61.479 62.300 0.023 0.000 0.863 173 V CB 2.221 34.059 31.823 0.025 0.000 0.999 173 V HN -0.014 nan 8.190 nan 0.000 0.423 174 P HA 0.121 nan 4.420 nan 0.000 0.230 174 P C 0.674 177.945 177.300 -0.049 0.000 1.158 174 P CA 1.372 64.449 63.100 -0.037 0.000 0.769 174 P CB 0.050 31.713 31.700 -0.061 0.000 0.807 175 G N -1.853 106.922 108.800 -0.042 0.000 2.650 175 G HA2 -0.014 3.946 3.960 0.000 0.000 0.686 175 G HA3 -0.014 3.946 3.960 0.000 0.000 0.686 175 G C -0.524 174.315 174.900 -0.102 0.000 1.205 175 G CA -0.378 44.697 45.100 -0.042 0.000 0.781 175 G HN 0.063 nan 8.290 nan 0.000 0.648 176 T N 2.815 117.334 114.554 -0.059 0.000 3.816 176 T HA 0.606 4.956 4.350 0.000 0.000 0.232 176 T C -0.704 174.027 174.700 0.052 0.000 1.125 176 T CA 0.073 62.118 62.100 -0.092 0.000 1.609 176 T CB 0.652 69.396 68.868 -0.206 0.000 0.805 176 T HN 0.312 nan 8.240 nan 0.000 0.647 177 P HA -0.200 nan 4.420 nan 0.000 0.216 177 P C 1.352 178.686 177.300 0.056 0.000 1.167 177 P CA 1.802 64.918 63.100 0.027 0.000 0.933 177 P CB 0.160 31.859 31.700 -0.000 0.000 0.793 178 D N -1.072 119.366 120.400 0.064 0.000 2.117 178 D HA -0.202 4.438 4.640 0.000 0.000 0.198 178 D C 1.995 178.379 176.300 0.140 0.000 0.982 178 D CA 1.123 55.174 54.000 0.084 0.000 0.828 178 D CB -1.499 39.337 40.800 0.059 0.000 0.967 178 D HN 0.199 nan 8.370 nan 0.000 0.464 179 F N 0.960 120.932 119.950 0.037 0.000 2.069 179 F HA -0.118 4.409 4.527 0.000 0.000 0.298 179 F C 2.208 178.066 175.800 0.097 0.000 1.113 179 F CA 1.001 59.049 58.000 0.080 0.000 1.214 179 F CB -0.471 38.607 39.000 0.129 0.000 0.978 179 F HN -0.024 nan 8.300 nan 0.000 0.474 180 L N 0.746 122.002 121.223 0.055 0.000 2.042 180 L HA -0.089 4.251 4.340 0.000 0.000 0.210 180 L C 2.548 179.353 176.870 -0.108 0.000 1.076 180 L CA 2.050 56.852 54.840 -0.064 0.000 0.749 180 L CB -1.382 40.729 42.059 0.087 0.000 0.893 180 L HN 0.250 nan 8.230 nan 0.000 0.432 181 A N -1.758 121.044 122.820 -0.029 0.000 1.902 181 A HA -0.284 4.036 4.320 0.000 0.000 0.217 181 A C 2.282 179.848 177.584 -0.030 0.000 1.181 181 A CA 1.794 53.819 52.037 -0.019 0.000 0.623 181 A CB -1.100 17.913 19.000 0.020 0.000 0.818 181 A HN 0.570 nan 8.150 nan 0.000 0.443 182 Y N 1.065 121.281 120.300 -0.140 0.000 2.114 182 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 182 Y C 2.578 178.366 175.900 -0.186 0.000 1.143 182 Y CA 2.592 60.614 58.100 -0.130 0.000 1.135 182 Y CB -0.347 38.045 38.460 -0.113 0.000 0.980 182 Y HN 0.197 nan 8.280 nan 0.000 0.499 183 V N -0.934 118.784 119.914 -0.327 0.000 2.427 183 V HA -0.209 3.911 4.120 0.000 0.000 0.248 183 V C 2.139 178.103 176.094 -0.218 0.000 1.051 183 V CA 2.060 64.078 62.300 -0.471 0.000 1.048 183 V CB -0.815 30.484 31.823 -0.874 0.000 0.666 183 V HN 0.321 nan 8.190 nan 0.000 0.456 184 R N 1.036 121.424 120.500 -0.186 0.000 2.148 184 R HA 0.084 4.424 4.340 0.000 0.000 0.223 184 R C 2.307 178.559 176.300 -0.080 0.000 1.088 184 R CA 1.165 57.209 56.100 -0.093 0.000 0.985 184 R CB -0.494 29.760 30.300 -0.078 0.000 0.880 184 R HN 0.651 nan 8.270 nan 0.000 0.451 185 G N -0.327 108.400 108.800 -0.123 0.000 2.838 185 G HA2 -0.075 3.885 3.960 0.000 0.000 0.210 185 G HA3 -0.075 3.885 3.960 0.000 0.000 0.210 185 G C 0.271 175.087 174.900 -0.140 0.000 1.153 185 G CA -0.219 44.812 45.100 -0.115 0.000 0.778 185 G HN 0.164 nan 8.290 nan 0.000 0.539 186 S N 0.495 116.088 115.700 -0.178 0.000 2.537 186 S HA 0.325 4.796 4.470 0.000 0.000 0.275 186 S C 1.710 176.287 174.600 -0.038 0.000 1.272 186 S CA 0.309 58.421 58.200 -0.147 0.000 1.050 186 S CB 1.252 64.352 63.200 -0.166 0.000 0.961 186 S HN 0.319 nan 8.310 nan 0.000 0.496 187 S N 3.344 119.003 115.700 -0.069 0.000 2.607 187 S HA 0.025 4.496 4.470 0.000 0.000 0.224 187 S C 1.282 175.802 174.600 -0.133 0.000 0.969 187 S CA 0.339 58.495 58.200 -0.074 0.000 0.927 187 S CB -0.141 63.015 63.200 -0.074 0.000 0.772 187 S HN 0.560 nan 8.310 nan 0.000 0.533 188 S N 0.561 116.150 115.700 -0.184 0.000 2.558 188 S HA 0.391 4.861 4.470 0.000 0.000 0.217 188 S C -0.368 173.823 174.600 -0.682 0.000 0.975 188 S CA -0.070 57.850 58.200 -0.468 0.000 0.912 188 S CB -0.158 62.743 63.200 -0.498 0.000 0.776 188 S HN 0.568 nan 8.310 nan 0.000 0.526 189 F N 1.303 121.222 119.950 -0.051 0.000 2.565 189 F HA 0.472 4.999 4.527 0.000 0.000 0.313 189 F C 0.045 175.835 175.800 -0.016 0.000 1.091 189 F CA -1.035 56.965 58.000 0.001 0.000 0.915 189 F CB 1.309 40.326 39.000 0.028 0.000 1.208 189 F HN -0.226 nan 8.300 nan 0.000 0.453 190 E N 2.195 122.516 120.200 0.201 0.000 2.114 190 E HA 0.387 4.737 4.350 0.000 0.000 0.266 190 E C -1.289 175.402 176.600 0.151 0.000 0.896 190 E CA -0.223 56.252 56.400 0.124 0.000 0.750 190 E CB 1.602 31.355 29.700 0.089 0.000 1.121 190 E HN 0.566 nan 8.360 nan 0.000 0.413 191 C N 2.285 121.653 119.300 0.114 0.000 2.391 191 C HA 0.699 5.159 4.460 0.000 0.000 0.339 191 C C 0.426 175.470 174.990 0.090 0.000 1.205 191 C CA -0.508 58.576 59.018 0.110 0.000 1.937 191 C CB 1.294 29.076 27.740 0.070 0.000 2.341 191 C HN 0.570 nan 8.230 nan 0.000 0.516 192 T N 0.591 115.212 114.554 0.111 0.000 2.916 192 T HA 0.362 4.712 4.350 0.000 0.000 0.298 192 T C -1.236 173.477 174.700 0.021 0.000 1.031 192 T CA -0.265 61.844 62.100 0.015 0.000 0.993 192 T CB 1.019 69.871 68.868 -0.027 0.000 1.045 192 T HN 0.767 nan 8.240 nan 0.000 0.454 193 H N 1.568 120.537 119.070 -0.169 0.000 2.459 193 H HA 0.537 5.093 4.556 0.000 0.000 0.332 193 H C -1.551 173.629 175.328 -0.247 0.000 1.094 193 H CA -0.592 55.406 56.048 -0.083 0.000 1.224 193 H CB 0.488 30.234 29.762 -0.027 0.000 1.449 193 H HN 0.553 nan 8.280 nan 0.000 0.484 194 Y N 2.857 122.877 120.300 -0.467 0.000 2.402 194 Y HA 0.231 4.782 4.550 0.000 0.000 0.332 194 Y C 0.361 175.998 175.900 -0.437 0.000 0.960 194 Y CA -0.620 57.305 58.100 -0.291 0.000 1.228 194 Y CB 1.450 39.833 38.460 -0.130 0.000 1.120 194 Y HN 0.541 nan 8.280 nan 0.000 0.491 195 S N 2.452 118.064 115.700 -0.147 0.000 2.528 195 S HA 0.542 5.012 4.470 0.000 0.000 0.277 195 S C 0.162 174.714 174.600 -0.079 0.000 1.297 195 S CA 0.116 58.265 58.200 -0.084 0.000 1.052 195 S CB 0.652 63.858 63.200 0.011 0.000 0.917 195 S HN 0.758 nan 8.310 nan 0.000 0.492 196 S N 2.913 118.522 115.700 -0.153 0.000 3.629 196 S HA 0.715 5.185 4.470 0.000 0.000 0.319 196 S C -2.115 172.202 174.600 -0.472 0.000 1.149 196 S CA -0.491 57.621 58.200 -0.147 0.000 1.099 196 S CB 0.108 63.330 63.200 0.037 0.000 1.433 196 S HN 0.691 nan 8.310 nan 0.000 0.736 197 Y N 0.669 120.995 120.300 0.043 0.000 2.492 197 Y HA 0.594 5.144 4.550 0.000 0.000 0.346 197 Y C -0.451 175.469 175.900 0.035 0.000 0.997 197 Y CA -0.826 57.299 58.100 0.042 0.000 1.025 197 Y CB 1.207 39.687 38.460 0.034 0.000 1.263 197 Y HN 0.564 nan 8.280 nan 0.000 0.454 198 L N 4.557 125.889 121.223 0.183 0.000 2.525 198 L HA 0.060 4.400 4.340 0.000 0.000 0.278 198 L C 0.521 177.468 176.870 0.127 0.000 1.218 198 L CA -0.221 54.711 54.840 0.154 0.000 0.878 198 L CB 0.257 42.415 42.059 0.166 0.000 1.127 198 L HN 0.658 nan 8.230 nan 0.000 0.492 199 E N 4.915 125.126 120.200 0.018 0.000 2.652 199 E HA -0.200 4.150 4.350 0.000 0.000 0.255 199 E C -0.537 175.967 176.600 -0.160 0.000 0.952 199 E CA -0.004 56.185 56.400 -0.352 0.000 0.947 199 E CB -0.340 28.959 29.700 -0.669 0.000 0.912 199 E HN 0.630 nan 8.360 nan 0.000 0.489 200 Y N -0.315 120.055 120.300 0.117 0.000 3.929 200 Y HA -0.263 4.287 4.550 0.000 0.000 0.225 200 Y C 0.179 176.200 175.900 0.202 0.000 1.200 200 Y CA 1.016 59.197 58.100 0.135 0.000 1.791 200 Y CB -2.425 36.102 38.460 0.111 0.000 1.561 200 Y HN 0.616 nan 8.280 nan 0.000 0.657 201 M N -1.484 118.254 119.600 0.231 0.000 2.773 201 M HA 0.313 4.793 4.480 0.000 0.000 0.270 201 M C 0.629 177.014 176.300 0.142 0.000 1.238 201 M CA -1.046 54.361 55.300 0.178 0.000 0.832 201 M CB 1.748 34.456 32.600 0.179 0.000 1.672 201 M HN -0.170 nan 8.290 nan 0.000 0.480 202 K N 0.643 121.112 120.400 0.115 0.000 2.444 202 K HA 0.244 4.564 4.320 0.000 0.000 0.193 202 K C -0.757 175.995 176.600 0.254 0.000 1.024 202 K CA 0.358 56.726 56.287 0.134 0.000 1.077 202 K CB -0.016 32.523 32.500 0.065 0.000 0.833 202 K HN 0.446 nan 8.250 nan 0.000 0.517 203 V N 1.756 121.789 119.914 0.198 0.000 2.637 203 V HA 0.083 4.203 4.120 0.000 0.000 0.296 203 V C 0.239 176.424 176.094 0.153 0.000 1.046 203 V CA -0.743 61.644 62.300 0.146 0.000 1.066 203 V CB 1.344 33.215 31.823 0.080 0.000 0.968 203 V HN -0.065 nan 8.190 nan 0.000 0.483 204 V N 4.694 124.633 119.914 0.043 0.000 2.555 204 V HA 0.297 4.417 4.120 0.000 0.000 0.286 204 V C 0.091 176.153 176.094 -0.054 0.000 1.044 204 V CA 0.373 62.596 62.300 -0.129 0.000 1.026 204 V CB 1.295 33.035 31.823 -0.139 0.000 0.981 204 V HN 1.090 nan 8.190 nan 0.000 0.480 205 D N 2.258 122.614 120.400 -0.073 0.000 2.744 205 D HA 0.815 5.455 4.640 0.000 0.000 0.304 205 D C -0.285 176.035 176.300 0.032 0.000 1.179 205 D CA 0.236 54.251 54.000 0.025 0.000 1.024 205 D CB 2.299 43.137 40.800 0.062 0.000 1.453 205 D HN 0.785 nan 8.370 nan 0.000 0.529 206 G N -0.508 108.353 108.800 0.102 0.000 2.623 206 G HA2 0.552 4.513 3.960 0.000 0.000 0.290 206 G HA3 0.552 4.513 3.960 0.000 0.000 0.290 206 G C -1.767 173.185 174.900 0.087 0.000 1.437 206 G CA -0.666 44.456 45.100 0.037 0.000 0.798 206 G HN 0.434 nan 8.290 nan 0.000 0.488 207 L N 0.138 121.365 121.223 0.007 0.000 2.334 207 L HA 0.676 5.017 4.340 0.000 0.000 0.276 207 L C -0.373 176.609 176.870 0.186 0.000 1.014 207 L CA -0.894 54.027 54.840 0.134 0.000 0.815 207 L CB 2.178 44.305 42.059 0.113 0.000 1.268 207 L HN 0.565 nan 8.230 nan 0.000 0.428 208 E N 2.769 123.146 120.200 0.294 0.000 2.158 208 E HA 0.281 4.631 4.350 0.000 0.000 0.271 208 E C -1.077 175.713 176.600 0.317 0.000 0.911 208 E CA -0.626 55.983 56.400 0.349 0.000 0.767 208 E CB 1.483 31.418 29.700 0.391 0.000 1.120 208 E HN 0.329 nan 8.360 nan 0.000 0.405 209 K N 2.854 123.455 120.400 0.335 0.000 2.265 209 K HA 0.706 5.026 4.320 0.000 0.000 0.267 209 K C -1.540 175.197 176.600 0.229 0.000 0.994 209 K CA -0.690 55.766 56.287 0.283 0.000 0.860 209 K CB 1.098 33.825 32.500 0.377 0.000 1.099 209 K HN 0.478 nan 8.250 nan 0.000 0.448 210 A N 6.383 129.326 122.820 0.206 0.000 2.340 210 A HA 0.445 4.765 4.320 0.000 0.000 0.297 210 A C -0.667 177.105 177.584 0.314 0.000 1.195 210 A CA -0.805 51.368 52.037 0.227 0.000 0.769 210 A CB 0.310 19.367 19.000 0.095 0.000 1.163 210 A HN 0.791 nan 8.150 nan 0.000 0.472 211 I N 2.850 123.589 120.570 0.283 0.000 2.325 211 I HA 0.123 4.293 4.170 0.000 0.000 0.291 211 I C -0.307 175.970 176.117 0.265 0.000 1.019 211 I CA -0.567 60.866 61.300 0.223 0.000 1.302 211 I CB 0.754 38.826 38.000 0.121 0.000 1.401 211 I HN 0.706 nan 8.210 nan 0.000 0.485 212 Y N 6.626 126.987 120.300 0.101 0.000 2.526 212 Y HA -0.009 4.541 4.550 0.000 0.000 0.330 212 Y C 1.139 176.951 175.900 -0.147 0.000 1.156 212 Y CA 0.225 58.232 58.100 -0.154 0.000 1.419 212 Y CB 0.636 39.042 38.460 -0.090 0.000 1.250 212 Y HN 0.534 nan 8.280 nan 0.000 0.540 213 Q N 4.327 123.696 119.800 -0.718 0.000 2.352 213 Q HA 0.304 4.644 4.340 0.000 0.000 0.212 213 Q C 0.820 176.417 176.000 -0.671 0.000 0.888 213 Q CA 0.673 56.170 55.803 -0.510 0.000 0.934 213 Q CB 0.633 29.162 28.738 -0.349 0.000 1.093 213 Q HN 1.008 nan 8.270 nan 0.000 0.523 214 G N 1.542 109.505 108.800 -1.395 0.000 2.525 214 G HA2 -0.118 3.842 3.960 0.000 0.000 0.685 214 G HA3 -0.118 3.842 3.960 0.000 0.000 0.685 214 G C -2.883 171.651 174.900 -0.610 0.000 1.290 214 G CA -1.161 43.395 45.100 -0.906 0.000 0.915 214 G HN -0.035 nan 8.290 nan 0.000 0.548 215 P HA 0.503 nan 4.420 nan 0.000 0.271 215 P C 0.554 177.783 177.300 -0.118 0.000 1.233 215 P CA 1.460 64.513 63.100 -0.079 0.000 0.795 215 P CB 0.699 32.397 31.700 -0.004 0.000 0.936 216 S N 0.000 115.646 115.700 -0.090 0.000 2.498 216 S HA 0.000 4.470 4.470 0.000 0.000 0.327 216 S CA 0.000 nan 58.200 nan 0.000 1.107 216 S CB 0.000 nan 63.200 nan 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517