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 2qnz_1_B DATA FIRST_RESID -10 DATA SEQUENCE MTEIATTSGA XRSVGLLSVG AYRPERVVTN DEICXXXXXS DEWIYTRTGI DATA SEQUENCE KTRRFAADDE SAASMATEAC RRALSNAGLS AADIDGVIVT TNTHFLQTPP DATA SEQUENCE AAPMVAASLG AKGILGFDLS AGCAGFGYAL GAAADMIRGG GAATMLVVGT DATA SEQUENCE EKLSPTIDMY DRGNCFIFAD GAAAVVVGET PFQGIGPTVA GSDGEQADAI DATA SEQUENCE RQDIDWITFA QNRPFVRLEG PAVFRWAAFK MGDVGRRAMD AAGVRPDQID DATA SEQUENCE VFVPHQANSR INELLVKNLQ LRPAVVANDI EHTGNTSAAS IPLAMAELLT DATA SEQUENCE TGAAKPGDLA LLIGYGAGLS YAAQVVRK 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 -10 M HA 0.000 nan 4.480 nan 0.000 0.227 -10 M C 0.000 176.299 176.300 -0.001 0.000 1.140 -10 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 -10 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 -9 T N 2.250 116.803 114.554 -0.001 0.000 2.738 -9 T HA 0.503 4.853 4.350 0.001 0.000 0.298 -9 T C -0.290 174.410 174.700 -0.001 0.000 0.962 -9 T CA -0.386 61.713 62.100 -0.001 0.000 0.972 -9 T CB 1.090 69.957 68.868 -0.002 0.000 0.928 -9 T HN 0.588 nan 8.240 nan 0.000 0.474 -8 E N 3.472 123.671 120.200 -0.001 0.000 2.344 -8 E HA 0.198 4.548 4.350 0.001 0.000 0.270 -8 E C -0.586 176.013 176.600 -0.001 0.000 1.021 -8 E CA -0.326 56.074 56.400 -0.001 0.000 0.887 -8 E CB 0.516 30.215 29.700 -0.001 0.000 0.997 -8 E HN 0.551 nan 8.360 nan 0.000 0.429 -7 I N 3.890 124.459 120.570 -0.001 0.000 2.315 -7 I HA 0.214 4.384 4.170 0.001 0.000 0.291 -7 I C 0.368 176.484 176.117 -0.001 0.000 1.006 -7 I CA -0.649 60.650 61.300 -0.001 0.000 1.265 -7 I CB 1.367 39.366 38.000 -0.002 0.000 1.387 -7 I HN 0.604 nan 8.210 nan 0.000 0.475 -6 A N 5.002 127.821 122.820 -0.001 0.000 2.587 -6 A HA 0.146 4.467 4.320 0.001 0.000 0.235 -6 A C 0.308 177.892 177.584 0.000 0.000 1.044 -6 A CA 0.428 52.465 52.037 -0.000 0.000 0.754 -6 A CB -0.257 18.742 19.000 -0.000 0.000 0.968 -6 A HN 0.691 nan 8.150 nan 0.000 0.509 -5 T N 2.587 117.141 114.554 0.000 0.000 2.744 -5 T HA 0.556 4.907 4.350 0.001 0.000 0.291 -5 T C 0.229 174.930 174.700 0.001 0.000 0.957 -5 T CA 0.125 62.225 62.100 0.001 0.000 1.002 -5 T CB 1.046 69.914 68.868 0.001 0.000 0.919 -5 T HN 0.875 nan 8.240 nan 0.000 0.468 -4 T N 1.406 115.960 114.554 0.001 0.000 2.838 -4 T HA 0.763 5.113 4.350 0.001 0.000 0.292 -4 T C -1.199 173.502 174.700 0.002 0.000 1.113 -4 T CA -0.533 61.568 62.100 0.001 0.000 1.008 -4 T CB 1.917 70.786 68.868 0.001 0.000 1.259 -4 T HN 0.546 nan 8.240 nan 0.000 0.520 -3 S N -0.659 115.042 115.700 0.001 0.000 2.565 -3 S HA 0.775 5.246 4.470 0.001 0.000 0.269 -3 S C -0.160 174.440 174.600 0.000 0.000 1.153 -3 S CA -0.023 58.178 58.200 0.002 0.000 0.835 -3 S CB 1.234 64.435 63.200 0.001 0.000 1.122 -3 S HN 1.177 nan 8.310 nan 0.000 0.462 -2 G N 0.944 109.744 108.800 0.001 0.000 3.122 -2 G HA2 0.780 4.740 3.960 0.001 0.000 0.180 -2 G HA3 0.780 4.740 3.960 0.001 0.000 0.180 -2 G C 0.081 174.979 174.900 -0.004 0.000 1.279 -2 G CA -0.061 45.038 45.100 -0.002 0.000 0.987 -2 G HN 1.084 nan 8.290 nan 0.000 0.589 2 S N 1.486 117.184 115.700 -0.003 0.000 2.416 2 S HA 0.644 5.115 4.470 0.001 0.000 0.287 2 S C -0.394 174.208 174.600 0.003 0.000 1.139 2 S CA -0.073 58.129 58.200 0.004 0.000 1.058 2 S CB 0.608 63.797 63.200 -0.017 0.000 0.967 2 S HN 0.590 nan 8.310 nan 0.000 0.495 3 V N 3.885 123.808 119.914 0.016 0.000 2.914 3 V HA 0.972 5.092 4.120 0.001 0.000 0.314 3 V C 0.690 176.798 176.094 0.025 0.000 1.084 3 V CA -0.308 62.000 62.300 0.013 0.000 0.963 3 V CB 2.067 33.895 31.823 0.008 0.000 1.025 3 V HN 0.997 nan 8.190 nan 0.000 0.432 4 G N 1.245 110.059 108.800 0.023 0.000 2.600 4 G HA2 0.587 4.547 3.960 0.001 0.000 0.293 4 G HA3 0.587 4.547 3.960 0.001 0.000 0.293 4 G C -1.895 173.024 174.900 0.032 0.000 1.408 4 G CA -0.895 44.226 45.100 0.034 0.000 0.782 4 G HN 0.602 nan 8.290 nan 0.000 0.482 5 L N 1.484 122.734 121.223 0.044 0.000 2.278 5 L HA 0.327 4.667 4.340 0.001 0.000 0.287 5 L C 1.211 178.109 176.870 0.046 0.000 1.072 5 L CA -0.510 54.360 54.840 0.050 0.000 0.819 5 L CB 1.123 43.224 42.059 0.071 0.000 1.176 5 L HN 0.413 nan 8.230 nan 0.000 0.435 6 L N 2.004 123.250 121.223 0.038 0.000 2.270 6 L HA 0.071 4.411 4.340 0.001 0.000 0.210 6 L C 0.859 177.750 176.870 0.035 0.000 1.104 6 L CA 0.471 55.331 54.840 0.033 0.000 0.804 6 L CB -0.035 42.038 42.059 0.024 0.000 0.937 6 L HN 0.826 nan 8.230 nan 0.000 0.450 7 S N -2.200 113.525 115.700 0.041 0.000 2.615 7 S HA 0.529 4.999 4.470 0.001 0.000 0.268 7 S C -1.242 173.389 174.600 0.052 0.000 1.146 7 S CA -0.820 57.405 58.200 0.041 0.000 0.818 7 S CB 2.311 65.531 63.200 0.033 0.000 1.111 7 S HN -0.196 nan 8.310 nan 0.000 0.465 8 V N 0.339 120.280 119.914 0.046 0.000 2.789 8 V HA 0.908 5.029 4.120 0.001 0.000 0.311 8 V C 0.042 176.159 176.094 0.037 0.000 1.073 8 V CA 0.407 62.736 62.300 0.048 0.000 0.921 8 V CB 1.715 33.562 31.823 0.040 0.000 1.009 8 V HN 1.616 nan 8.190 nan 0.000 0.426 9 G N 3.913 112.737 108.800 0.041 0.000 2.617 9 G HA2 0.826 4.786 3.960 0.001 0.000 0.306 9 G HA3 0.826 4.786 3.960 0.001 0.000 0.306 9 G C -1.072 173.858 174.900 0.049 0.000 1.360 9 G CA -0.131 44.995 45.100 0.043 0.000 0.983 9 G HN 1.338 nan 8.290 nan 0.000 0.496 10 A N 1.247 124.100 122.820 0.054 0.000 2.355 10 A HA 0.756 5.077 4.320 0.001 0.000 0.317 10 A C -1.780 175.873 177.584 0.116 0.000 1.094 10 A CA -0.708 51.365 52.037 0.061 0.000 0.764 10 A CB 1.594 20.604 19.000 0.017 0.000 1.230 10 A HN 1.064 nan 8.150 nan 0.000 0.448 11 Y N 1.829 122.135 120.300 0.010 0.000 2.350 11 Y HA 0.686 5.237 4.550 0.000 0.000 0.338 11 Y C -0.192 175.724 175.900 0.027 0.000 0.961 11 Y CA -0.537 57.574 58.100 0.018 0.000 1.100 11 Y CB 1.397 39.869 38.460 0.020 0.000 1.179 11 Y HN 0.720 nan 8.280 nan 0.000 0.454 12 R N 6.771 126.838 120.500 -0.721 0.000 2.561 12 R HA 0.456 4.796 4.340 0.001 0.000 0.297 12 R C -2.819 173.025 176.300 -0.761 0.000 0.969 12 R CA -2.072 53.715 56.100 -0.523 0.000 0.879 12 R CB 1.592 31.757 30.300 -0.224 0.000 1.178 12 R HN 0.470 nan 8.270 nan 0.000 0.445 13 P HA -0.024 nan 4.420 nan 0.000 0.269 13 P C 0.069 177.313 177.300 -0.094 0.000 1.215 13 P CA -0.064 62.952 63.100 -0.141 0.000 0.780 13 P CB 0.722 32.479 31.700 0.096 0.000 0.898 14 E N 1.040 121.224 120.200 -0.026 0.000 2.106 14 E HA -0.151 4.199 4.350 0.001 0.000 0.192 14 E C 0.845 177.444 176.600 -0.001 0.000 0.984 14 E CA 0.691 57.080 56.400 -0.018 0.000 0.806 14 E CB 0.077 29.785 29.700 0.013 0.000 0.750 14 E HN 0.333 nan 8.360 nan 0.000 0.458 15 R N 1.754 122.274 120.500 0.034 0.000 2.343 15 R HA 0.079 4.419 4.340 0.001 0.000 0.326 15 R C -0.960 175.340 176.300 0.000 0.000 1.055 15 R CA -0.140 55.979 56.100 0.032 0.000 0.961 15 R CB 0.390 30.735 30.300 0.075 0.000 0.978 15 R HN -0.153 nan 8.270 nan 0.000 0.443 16 V N 6.192 126.088 119.914 -0.029 0.000 2.406 16 V HA 0.178 4.298 4.120 0.001 0.000 0.272 16 V C 0.014 176.050 176.094 -0.097 0.000 1.043 16 V CA -0.530 61.736 62.300 -0.057 0.000 0.915 16 V CB 1.530 33.327 31.823 -0.043 0.000 0.988 16 V HN 0.461 nan 8.190 nan 0.000 0.466 17 V N 4.982 124.786 119.914 -0.184 0.000 2.370 17 V HA 0.433 4.553 4.120 0.001 0.000 0.283 17 V C 0.556 176.554 176.094 -0.159 0.000 1.023 17 V CA -0.452 61.703 62.300 -0.240 0.000 0.857 17 V CB 1.887 33.384 31.823 -0.544 0.000 0.985 17 V HN 1.017 nan 8.190 nan 0.000 0.443 18 T N 1.086 115.583 114.554 -0.096 0.000 2.918 18 T HA 0.266 4.617 4.350 0.001 0.000 0.283 18 T C 1.071 175.747 174.700 -0.042 0.000 1.001 18 T CA -0.667 61.402 62.100 -0.050 0.000 1.041 18 T CB 1.005 69.853 68.868 -0.033 0.000 1.028 18 T HN 0.428 nan 8.240 nan 0.000 0.511 19 N N 1.106 119.797 118.700 -0.014 0.000 2.061 19 N HA -0.148 4.593 4.740 0.001 0.000 0.193 19 N C 1.445 176.952 175.510 -0.006 0.000 1.030 19 N CA 1.524 54.578 53.050 0.007 0.000 0.856 19 N CB -0.707 37.792 38.487 0.020 0.000 1.023 19 N HN 0.802 nan 8.380 nan 0.000 0.424 20 D N 0.725 121.115 120.400 -0.016 0.000 2.104 20 D HA -0.169 4.472 4.640 0.001 0.000 0.194 20 D C 1.815 178.100 176.300 -0.025 0.000 0.994 20 D CA 1.048 55.035 54.000 -0.021 0.000 0.830 20 D CB -0.084 40.703 40.800 -0.022 0.000 0.959 20 D HN 0.418 nan 8.370 nan 0.000 0.452 21 E N -0.487 119.695 120.200 -0.030 0.000 2.047 21 E HA -0.135 4.216 4.350 0.001 0.000 0.191 21 E C 2.291 178.874 176.600 -0.029 0.000 0.987 21 E CA 0.440 56.821 56.400 -0.032 0.000 0.799 21 E CB -0.092 29.582 29.700 -0.044 0.000 0.752 21 E HN 0.245 nan 8.360 nan 0.000 0.449 22 I N 0.605 121.157 120.570 -0.030 0.000 2.315 22 I HA -0.139 4.032 4.170 0.001 0.000 0.248 22 I C 1.369 177.491 176.117 0.009 0.000 1.117 22 I CA 0.543 61.841 61.300 -0.004 0.000 1.404 22 I CB -0.036 37.971 38.000 0.012 0.000 1.071 22 I HN 0.279 nan 8.210 nan 0.000 0.419 30 D N 3.524 123.947 120.400 0.038 0.000 2.106 30 D HA -0.140 4.500 4.640 0.001 0.000 0.191 30 D C 1.965 178.314 176.300 0.082 0.000 0.997 30 D CA 2.774 56.795 54.000 0.036 0.000 0.834 30 D CB 0.032 40.827 40.800 -0.009 0.000 0.956 30 D HN 0.829 nan 8.370 nan 0.000 0.448 31 E N -0.412 119.840 120.200 0.088 0.000 2.150 31 E HA -0.114 4.237 4.350 0.001 0.000 0.193 31 E C 1.936 178.618 176.600 0.138 0.000 0.985 31 E CA 1.324 57.797 56.400 0.121 0.000 0.814 31 E CB -1.715 28.036 29.700 0.086 0.000 0.752 31 E HN 0.664 nan 8.360 nan 0.000 0.466 32 W N 0.271 121.539 121.300 -0.053 0.000 2.354 32 W HA -0.061 4.600 4.660 0.001 0.000 0.315 32 W C 2.128 178.535 176.519 -0.187 0.000 1.206 32 W CA 1.969 59.248 57.345 -0.111 0.000 1.290 32 W CB -0.122 29.258 29.460 -0.134 0.000 1.152 32 W HN 0.239 nan 8.180 nan 0.000 0.489 33 I N -0.762 119.885 120.570 0.127 0.000 2.179 33 I HA -0.337 3.834 4.170 0.001 0.000 0.242 33 I C 2.318 178.355 176.117 -0.134 0.000 1.088 33 I CA 1.709 62.914 61.300 -0.158 0.000 1.357 33 I CB -0.891 37.053 38.000 -0.094 0.000 1.051 33 I HN 0.064 nan 8.210 nan 0.000 0.409 34 Y N 1.563 121.786 120.300 -0.128 0.000 2.181 34 Y HA -0.300 4.250 4.550 0.001 0.000 0.288 34 Y C 2.712 178.530 175.900 -0.137 0.000 1.146 34 Y CA 2.175 60.208 58.100 -0.111 0.000 1.164 34 Y CB -0.313 38.100 38.460 -0.078 0.000 0.982 34 Y HN 0.058 nan 8.280 nan 0.000 0.515 35 T N 0.363 114.792 114.554 -0.209 0.000 2.720 35 T HA -0.210 4.140 4.350 0.001 0.000 0.268 35 T C 1.793 176.282 174.700 -0.353 0.000 1.037 35 T CA 1.978 63.900 62.100 -0.296 0.000 1.144 35 T CB -0.224 68.509 68.868 -0.225 0.000 0.864 35 T HN 0.318 nan 8.240 nan 0.000 0.444 36 R N 0.315 120.567 120.500 -0.413 0.000 2.161 36 R HA 0.033 4.373 4.340 0.001 0.000 0.213 36 R C 2.486 178.670 176.300 -0.194 0.000 1.055 36 R CA 1.531 57.411 56.100 -0.366 0.000 0.996 36 R CB 0.115 30.064 30.300 -0.585 0.000 0.901 36 R HN 0.536 nan 8.270 nan 0.000 0.456 37 T N -6.321 108.118 114.554 -0.193 0.000 2.992 37 T HA 0.232 4.582 4.350 0.001 0.000 0.255 37 T C 1.364 175.973 174.700 -0.151 0.000 0.938 37 T CA 0.390 62.436 62.100 -0.091 0.000 0.895 37 T CB 1.125 70.013 68.868 0.034 0.000 1.221 37 T HN 0.227 nan 8.240 nan 0.000 0.512 38 G N 1.913 110.534 108.800 -0.297 0.000 2.184 38 G HA2 -0.208 3.752 3.960 0.001 0.000 0.264 38 G HA3 -0.208 3.752 3.960 0.001 0.000 0.264 38 G C 0.006 174.900 174.900 -0.010 0.000 0.975 38 G CA 0.220 45.111 45.100 -0.349 0.000 0.642 38 G HN 0.707 nan 8.290 nan 0.000 0.536 39 I N 0.313 120.907 120.570 0.041 0.000 2.416 39 I HA 0.307 4.478 4.170 0.001 0.000 0.288 39 I C 1.361 177.554 176.117 0.127 0.000 1.051 39 I CA -0.138 61.203 61.300 0.067 0.000 1.375 39 I CB 1.366 39.407 38.000 0.068 0.000 1.407 39 I HN 0.022 nan 8.210 nan 0.000 0.516 40 K N 2.772 123.172 120.400 -0.001 0.000 2.240 40 K HA 0.137 4.457 4.320 0.001 0.000 0.202 40 K C 0.415 177.009 176.600 -0.010 0.000 1.053 40 K CA 0.647 56.902 56.287 -0.053 0.000 0.973 40 K CB 0.537 32.915 32.500 -0.202 0.000 0.924 40 K HN 0.824 nan 8.250 nan 0.000 0.477 41 T N -0.481 114.078 114.554 0.009 0.000 2.864 41 T HA 0.541 4.891 4.350 0.001 0.000 0.299 41 T C -1.112 173.607 174.700 0.031 0.000 1.166 41 T CA -1.132 60.995 62.100 0.045 0.000 1.007 41 T CB 2.411 71.355 68.868 0.127 0.000 1.219 41 T HN 0.130 nan 8.240 nan 0.000 0.506 42 R N 0.035 120.521 120.500 -0.023 0.000 2.764 42 R HA 0.568 4.908 4.340 0.001 0.000 0.270 42 R C -1.564 174.702 176.300 -0.057 0.000 1.014 42 R CA -1.045 55.052 56.100 -0.006 0.000 0.904 42 R CB 1.413 31.735 30.300 0.037 0.000 1.236 42 R HN 0.675 nan 8.270 nan 0.000 0.466 43 R N 1.474 122.012 120.500 0.064 0.000 2.393 43 R HA 0.483 4.823 4.340 0.001 0.000 0.310 43 R C -0.932 175.595 176.300 0.379 0.000 0.968 43 R CA -0.667 55.496 56.100 0.105 0.000 0.867 43 R CB 0.815 31.157 30.300 0.069 0.000 1.124 43 R HN 0.361 nan 8.270 nan 0.000 0.450 44 F N 0.755 120.741 119.950 0.059 0.000 2.458 44 F HA 0.464 4.991 4.527 0.000 0.000 0.336 44 F C 0.646 176.494 175.800 0.080 0.000 1.114 44 F CA -1.863 56.183 58.000 0.078 0.000 0.987 44 F CB 1.667 40.711 39.000 0.074 0.000 1.130 44 F HN 0.563 nan 8.300 nan 0.000 0.458 45 A N 2.251 125.215 122.820 0.240 0.000 2.351 45 A HA 0.690 5.010 4.320 0.001 0.000 0.257 45 A C 0.197 177.871 177.584 0.150 0.000 1.087 45 A CA -0.097 52.053 52.037 0.188 0.000 0.798 45 A CB 0.124 19.230 19.000 0.176 0.000 1.033 45 A HN 0.939 nan 8.150 nan 0.000 0.488 46 A N 0.937 123.841 122.820 0.139 0.000 2.386 46 A HA 0.320 4.640 4.320 0.001 0.000 0.246 46 A C 0.777 178.409 177.584 0.080 0.000 1.089 46 A CA 0.182 52.282 52.037 0.105 0.000 0.790 46 A CB -0.001 19.056 19.000 0.096 0.000 1.042 46 A HN 0.823 nan 8.150 nan 0.000 0.497 47 D N 0.294 120.731 120.400 0.061 0.000 2.178 47 D HA -0.140 4.500 4.640 0.001 0.000 0.201 47 D C 1.035 177.357 176.300 0.038 0.000 0.980 47 D CA 1.738 55.763 54.000 0.042 0.000 0.842 47 D CB -0.161 40.658 40.800 0.032 0.000 0.948 47 D HN 0.757 nan 8.370 nan 0.000 0.472 48 D N 0.454 120.879 120.400 0.041 0.000 2.336 48 D HA -0.060 4.580 4.640 0.001 0.000 0.229 48 D C 0.181 176.504 176.300 0.038 0.000 1.061 48 D CA 0.123 54.142 54.000 0.033 0.000 0.875 48 D CB -0.263 40.553 40.800 0.027 0.000 0.904 48 D HN 0.194 nan 8.370 nan 0.000 0.525 49 E N 0.084 120.316 120.200 0.054 0.000 2.248 49 E HA 0.446 4.796 4.350 0.001 0.000 0.272 49 E C -0.148 176.494 176.600 0.070 0.000 1.008 49 E CA -0.619 55.816 56.400 0.058 0.000 0.856 49 E CB 1.541 31.296 29.700 0.092 0.000 1.120 49 E HN 0.227 nan 8.360 nan 0.000 0.397 50 S N -0.116 115.620 115.700 0.061 0.000 2.697 50 S HA 0.583 5.054 4.470 0.001 0.000 0.289 50 S C 0.664 175.306 174.600 0.070 0.000 1.149 50 S CA -0.296 57.956 58.200 0.087 0.000 0.850 50 S CB 1.361 64.613 63.200 0.086 0.000 1.151 50 S HN 0.510 nan 8.310 nan 0.000 0.491 51 A N 0.781 123.645 122.820 0.073 0.000 1.902 51 A HA 0.214 4.534 4.320 0.001 0.000 0.217 51 A C 2.286 179.878 177.584 0.013 0.000 1.181 51 A CA 2.018 54.076 52.037 0.036 0.000 0.623 51 A CB -1.658 17.339 19.000 -0.005 0.000 0.818 51 A HN 1.416 nan 8.150 nan 0.000 0.443 52 A N 0.255 123.091 122.820 0.027 0.000 1.898 52 A HA -0.064 4.257 4.320 0.001 0.000 0.216 52 A C 2.536 180.098 177.584 -0.037 0.000 1.181 52 A CA 2.282 54.309 52.037 -0.017 0.000 0.620 52 A CB -0.985 18.020 19.000 0.008 0.000 0.819 52 A HN 0.985 nan 8.150 nan 0.000 0.442 53 S N -0.229 115.451 115.700 -0.033 0.000 2.368 53 S HA -0.173 4.297 4.470 0.001 0.000 0.225 53 S C 2.047 176.551 174.600 -0.161 0.000 1.030 53 S CA 1.736 59.888 58.200 -0.080 0.000 0.999 53 S CB -0.623 62.539 63.200 -0.064 0.000 0.844 53 S HN 0.489 nan 8.310 nan 0.000 0.459 54 M N 1.537 121.052 119.600 -0.142 0.000 2.175 54 M HA 0.033 4.513 4.480 0.001 0.000 0.264 54 M C 2.769 179.002 176.300 -0.112 0.000 1.063 54 M CA 1.397 56.575 55.300 -0.205 0.000 1.119 54 M CB -0.780 31.834 32.600 0.023 0.000 1.377 54 M HN 0.567 nan 8.290 nan 0.000 0.415 55 A N 0.171 122.959 122.820 -0.054 0.000 1.908 55 A HA -0.162 4.159 4.320 0.001 0.000 0.218 55 A C 2.184 179.737 177.584 -0.051 0.000 1.181 55 A CA 2.310 54.327 52.037 -0.033 0.000 0.627 55 A CB -1.194 17.783 19.000 -0.039 0.000 0.818 55 A HN 0.445 nan 8.150 nan 0.000 0.445 56 T N -0.436 114.072 114.554 -0.077 0.000 2.652 56 T HA -0.174 4.176 4.350 0.001 0.000 0.267 56 T C 1.941 176.595 174.700 -0.078 0.000 1.039 56 T CA 1.842 63.898 62.100 -0.074 0.000 1.153 56 T CB -0.272 68.549 68.868 -0.079 0.000 0.863 56 T HN 0.588 nan 8.240 nan 0.000 0.428 57 E N 1.316 121.432 120.200 -0.141 0.000 2.077 57 E HA -0.006 4.344 4.350 0.001 0.000 0.193 57 E C 2.238 178.825 176.600 -0.020 0.000 0.989 57 E CA 1.326 57.643 56.400 -0.138 0.000 0.800 57 E CB -0.648 28.816 29.700 -0.393 0.000 0.746 57 E HN 0.435 nan 8.360 nan 0.000 0.452 58 A N -0.190 122.637 122.820 0.010 0.000 1.940 58 A HA -0.218 4.102 4.320 0.001 0.000 0.219 58 A C 2.605 180.212 177.584 0.038 0.000 1.176 58 A CA 1.579 53.658 52.037 0.069 0.000 0.631 58 A CB -1.058 17.989 19.000 0.079 0.000 0.814 58 A HN 0.485 nan 8.150 nan 0.000 0.446 59 C N -1.278 118.029 119.300 0.011 0.000 2.432 59 C HA -0.065 4.396 4.460 0.001 0.000 0.277 59 C C 2.827 177.821 174.990 0.006 0.000 1.249 59 C CA 1.040 60.062 59.018 0.006 0.000 1.725 59 C CB -1.318 26.415 27.740 -0.013 0.000 2.028 59 C HN 0.630 nan 8.230 nan 0.000 0.477 60 R N 0.460 120.960 120.500 0.000 0.000 2.094 60 R HA -0.169 4.171 4.340 0.001 0.000 0.239 60 R C 2.444 178.754 176.300 0.017 0.000 1.137 60 R CA 1.752 57.854 56.100 0.004 0.000 0.943 60 R CB -0.293 30.006 30.300 -0.001 0.000 0.850 60 R HN 0.592 nan 8.270 nan 0.000 0.433 61 R N -0.095 120.423 120.500 0.030 0.000 2.075 61 R HA -0.062 4.278 4.340 0.001 0.000 0.232 61 R C 2.397 178.716 176.300 0.032 0.000 1.126 61 R CA 1.249 57.372 56.100 0.038 0.000 0.963 61 R CB -0.427 29.908 30.300 0.058 0.000 0.858 61 R HN 0.226 nan 8.270 nan 0.000 0.435 62 A N 1.643 124.483 122.820 0.033 0.000 1.873 62 A HA -0.184 4.137 4.320 0.001 0.000 0.218 62 A C 2.227 179.825 177.584 0.024 0.000 1.193 62 A CA 1.391 53.447 52.037 0.032 0.000 0.629 62 A CB -0.731 18.291 19.000 0.036 0.000 0.826 62 A HN 0.183 nan 8.150 nan 0.000 0.447 63 L N -0.804 120.429 121.223 0.017 0.000 2.012 63 L HA -0.209 4.131 4.340 0.001 0.000 0.210 63 L C 2.944 179.822 176.870 0.013 0.000 1.073 63 L CA 1.716 56.563 54.840 0.012 0.000 0.748 63 L CB -0.586 41.477 42.059 0.006 0.000 0.891 63 L HN 0.508 nan 8.230 nan 0.000 0.431 64 S N 0.034 115.743 115.700 0.015 0.000 2.370 64 S HA -0.172 4.298 4.470 0.001 0.000 0.226 64 S C 1.783 176.392 174.600 0.017 0.000 1.033 64 S CA 1.648 59.857 58.200 0.015 0.000 1.011 64 S CB -0.243 62.967 63.200 0.017 0.000 0.852 64 S HN 0.438 nan 8.310 nan 0.000 0.457 65 N N 1.391 120.103 118.700 0.020 0.000 2.396 65 N HA 0.105 4.845 4.740 0.001 0.000 0.180 65 N C 1.422 176.944 175.510 0.020 0.000 1.028 65 N CA 1.043 54.106 53.050 0.021 0.000 0.893 65 N CB -0.504 37.998 38.487 0.024 0.000 0.967 65 N HN 0.505 nan 8.380 nan 0.000 0.440 66 A N -0.233 122.598 122.820 0.019 0.000 2.218 66 A HA 0.407 4.727 4.320 0.001 0.000 0.209 66 A C 1.430 179.023 177.584 0.014 0.000 1.168 66 A CA 0.660 52.708 52.037 0.018 0.000 0.804 66 A CB -0.306 18.704 19.000 0.017 0.000 0.834 66 A HN 0.245 nan 8.150 nan 0.000 0.482 67 G N -0.909 107.898 108.800 0.012 0.000 2.176 67 G HA2 -0.212 3.748 3.960 0.001 0.000 0.252 67 G HA3 -0.212 3.748 3.960 0.001 0.000 0.252 67 G C -0.067 174.837 174.900 0.007 0.000 1.024 67 G CA 0.678 45.783 45.100 0.010 0.000 0.755 67 G HN 0.490 nan 8.290 nan 0.000 0.507 68 L N -0.092 121.135 121.223 0.007 0.000 2.301 68 L HA 0.836 5.176 4.340 0.001 0.000 0.264 68 L C 0.803 177.675 176.870 0.003 0.000 1.016 68 L CA -0.556 54.287 54.840 0.004 0.000 0.821 68 L CB 2.130 44.191 42.059 0.003 0.000 1.346 68 L HN 0.349 nan 8.230 nan 0.000 0.429 69 S N -0.374 115.326 115.700 0.000 0.000 2.739 69 S HA 0.610 5.080 4.470 0.001 0.000 0.306 69 S C 0.773 175.371 174.600 -0.004 0.000 1.115 69 S CA -0.109 58.090 58.200 -0.002 0.000 0.985 69 S CB 1.593 64.792 63.200 -0.002 0.000 1.133 69 S HN 0.686 nan 8.310 nan 0.000 0.541 70 A N 0.520 123.336 122.820 -0.007 0.000 2.024 70 A HA 0.136 4.456 4.320 0.001 0.000 0.220 70 A C 2.233 179.811 177.584 -0.011 0.000 1.164 70 A CA 1.822 53.852 52.037 -0.010 0.000 0.643 70 A CB -1.629 17.364 19.000 -0.012 0.000 0.806 70 A HN 1.363 nan 8.150 nan 0.000 0.451 71 A N -0.221 122.594 122.820 -0.008 0.000 2.070 71 A HA -0.137 4.184 4.320 0.001 0.000 0.220 71 A C 1.525 179.104 177.584 -0.008 0.000 1.159 71 A CA 1.566 53.598 52.037 -0.008 0.000 0.656 71 A CB -0.352 18.645 19.000 -0.006 0.000 0.800 71 A HN 0.497 nan 8.150 nan 0.000 0.453 72 D N -0.380 120.016 120.400 -0.007 0.000 2.355 72 D HA 0.069 4.710 4.640 0.001 0.000 0.218 72 D C 0.158 176.453 176.300 -0.009 0.000 1.004 72 D CA 0.355 54.351 54.000 -0.007 0.000 0.880 72 D CB 0.165 40.962 40.800 -0.005 0.000 0.911 72 D HN 0.252 nan 8.370 nan 0.000 0.528 73 I N 1.642 122.205 120.570 -0.012 0.000 2.359 73 I HA 0.077 4.247 4.170 0.001 0.000 0.294 73 I C 0.934 177.040 176.117 -0.019 0.000 0.987 73 I CA -0.331 60.958 61.300 -0.017 0.000 1.225 73 I CB 1.607 39.594 38.000 -0.022 0.000 1.366 73 I HN -0.253 nan 8.210 nan 0.000 0.466 74 D N 4.184 124.572 120.400 -0.021 0.000 2.367 74 D HA 0.238 4.878 4.640 0.001 0.000 0.207 74 D C 0.914 177.198 176.300 -0.026 0.000 1.034 74 D CA 0.511 54.500 54.000 -0.018 0.000 0.861 74 D CB 1.433 42.226 40.800 -0.013 0.000 0.943 74 D HN 0.747 nan 8.370 nan 0.000 0.515 75 G N -0.114 108.660 108.800 -0.043 0.000 2.519 75 G HA2 0.385 4.345 3.960 0.001 0.000 0.292 75 G HA3 0.385 4.345 3.960 0.001 0.000 0.292 75 G C -2.077 172.761 174.900 -0.102 0.000 1.507 75 G CA -0.499 44.559 45.100 -0.069 0.000 0.806 75 G HN 0.000 nan 8.290 nan 0.000 0.523 76 V N 1.514 121.340 119.914 -0.147 0.000 2.588 76 V HA 0.772 4.893 4.120 0.001 0.000 0.304 76 V C -0.776 175.136 176.094 -0.304 0.000 1.042 76 V CA -0.958 61.239 62.300 -0.172 0.000 0.877 76 V CB 1.373 33.124 31.823 -0.119 0.000 0.996 76 V HN 0.663 nan 8.190 nan 0.000 0.425 77 I N 6.852 127.230 120.570 -0.319 0.000 2.339 77 I HA 0.454 4.624 4.170 0.001 0.000 0.290 77 I C -0.517 175.469 176.117 -0.217 0.000 0.994 77 I CA -0.849 60.190 61.300 -0.435 0.000 1.191 77 I CB 1.892 39.603 38.000 -0.482 0.000 1.343 77 I HN 0.291 nan 8.210 nan 0.000 0.458 78 V N 5.033 124.835 119.914 -0.188 0.000 2.350 78 V HA 0.273 4.393 4.120 0.001 0.000 0.276 78 V C 0.281 176.347 176.094 -0.046 0.000 1.028 78 V CA -0.317 61.925 62.300 -0.097 0.000 0.860 78 V CB 1.489 33.239 31.823 -0.122 0.000 0.990 78 V HN 0.755 nan 8.190 nan 0.000 0.453 79 T N 3.984 118.544 114.554 0.009 0.000 2.771 79 T HA 0.657 5.007 4.350 0.001 0.000 0.281 79 T C -0.413 174.306 174.700 0.032 0.000 0.982 79 T CA -0.065 62.061 62.100 0.044 0.000 0.978 79 T CB 1.187 70.114 68.868 0.099 0.000 0.930 79 T HN 0.909 nan 8.240 nan 0.000 0.447 80 T N 3.240 117.801 114.554 0.011 0.000 2.769 80 T HA 0.437 4.788 4.350 0.001 0.000 0.306 80 T C -0.521 174.163 174.700 -0.026 0.000 1.400 80 T CA -0.685 61.407 62.100 -0.014 0.000 1.007 80 T CB 1.227 70.070 68.868 -0.042 0.000 1.392 80 T HN 0.575 nan 8.240 nan 0.000 0.500 81 N N 0.529 119.193 118.700 -0.060 0.000 2.143 81 N HA 0.123 4.863 4.740 0.001 0.000 0.222 81 N C 0.274 175.686 175.510 -0.163 0.000 1.264 81 N CA 0.257 53.264 53.050 -0.072 0.000 0.897 81 N CB 1.233 39.686 38.487 -0.057 0.000 1.092 81 N HN 0.750 nan 8.380 nan 0.000 0.516 82 T N -2.822 111.558 114.554 -0.289 0.000 3.442 82 T HA 0.105 4.455 4.350 0.001 0.000 0.295 82 T C -0.349 173.761 174.700 -0.985 0.000 1.007 82 T CA -0.366 61.273 62.100 -0.768 0.000 0.962 82 T CB -0.577 68.022 68.868 -0.449 0.000 1.187 82 T HN 0.030 nan 8.240 nan 0.000 0.490 83 H N 1.109 119.821 119.070 -0.596 0.000 2.934 83 H HA 0.394 4.951 4.556 0.001 0.000 0.273 83 H C -0.295 174.801 175.328 -0.387 0.000 1.121 83 H CA -1.632 54.174 56.048 -0.403 0.000 1.451 83 H CB -0.315 29.337 29.762 -0.184 0.000 1.469 83 H HN 0.369 nan 8.280 nan 0.000 0.476 84 F N 5.545 125.308 119.950 -0.312 0.000 2.757 84 F HA 0.186 4.714 4.527 0.001 0.000 0.292 84 F C -0.216 175.309 175.800 -0.460 0.000 1.204 84 F CA -0.158 57.646 58.000 -0.326 0.000 1.417 84 F CB -0.094 38.750 39.000 -0.260 0.000 1.001 84 F HN 0.273 nan 8.300 nan 0.000 0.508 85 L N 0.110 121.040 121.223 -0.488 0.000 2.386 85 L HA 0.315 4.655 4.340 0.001 0.000 0.271 85 L C 0.972 177.731 176.870 -0.186 0.000 0.993 85 L CA -0.801 53.829 54.840 -0.350 0.000 0.819 85 L CB 1.934 43.775 42.059 -0.363 0.000 1.294 85 L HN -0.100 nan 8.230 nan 0.000 0.414 86 Q N 0.252 119.994 119.800 -0.098 0.000 2.119 86 Q HA 0.028 4.369 4.340 0.001 0.000 0.201 86 Q C 0.468 176.484 176.000 0.026 0.000 0.972 86 Q CA 0.992 56.788 55.803 -0.012 0.000 0.847 86 Q CB 0.238 28.971 28.738 -0.008 0.000 0.903 86 Q HN 0.699 nan 8.270 nan 0.000 0.433 87 T N 0.272 114.834 114.554 0.013 0.000 2.830 87 T HA 0.376 4.726 4.350 0.001 0.000 0.322 87 T C -2.734 171.988 174.700 0.038 0.000 1.501 87 T CA -1.246 60.883 62.100 0.049 0.000 1.036 87 T CB 1.829 70.715 68.868 0.030 0.000 1.379 87 T HN -0.110 nan 8.240 nan 0.000 0.493 88 P HA 0.404 nan 4.420 nan 0.000 0.274 88 P C -2.745 174.655 177.300 0.168 0.000 1.246 88 P CA -1.256 61.897 63.100 0.087 0.000 0.795 88 P CB -0.366 31.369 31.700 0.059 0.000 1.006 89 P HA 0.073 nan 4.420 nan 0.000 0.274 89 P C 0.375 177.569 177.300 -0.176 0.000 1.237 89 P CA -0.156 62.936 63.100 -0.014 0.000 0.793 89 P CB 0.581 32.279 31.700 -0.004 0.000 0.977 90 A N 2.362 124.859 122.820 -0.537 0.000 1.898 90 A HA -0.069 4.252 4.320 0.001 0.000 0.216 90 A C 2.264 179.720 177.584 -0.215 0.000 1.181 90 A CA 2.034 53.772 52.037 -0.498 0.000 0.620 90 A CB -1.649 16.961 19.000 -0.651 0.000 0.819 90 A HN 0.584 nan 8.150 nan 0.000 0.442 91 A N 0.568 123.284 122.820 -0.173 0.000 1.884 91 A HA -0.142 4.179 4.320 0.001 0.000 0.219 91 A C 0.274 177.807 177.584 -0.085 0.000 1.197 91 A CA 2.178 54.141 52.037 -0.123 0.000 0.637 91 A CB -1.873 17.053 19.000 -0.124 0.000 0.827 91 A HN 0.463 nan 8.150 nan 0.000 0.450 92 P HA -0.130 nan 4.420 nan 0.000 0.218 92 P C 1.590 178.868 177.300 -0.035 0.000 1.149 92 P CA 1.353 64.431 63.100 -0.036 0.000 0.817 92 P CB -0.197 31.492 31.700 -0.017 0.000 0.785 93 M N -1.580 117.995 119.600 -0.041 0.000 2.175 93 M HA -0.095 4.385 4.480 0.001 0.000 0.264 93 M C 1.929 178.206 176.300 -0.039 0.000 1.063 93 M CA 1.436 56.718 55.300 -0.031 0.000 1.119 93 M CB -0.990 31.598 32.600 -0.019 0.000 1.377 93 M HN -0.198 nan 8.290 nan 0.000 0.415 94 V N 0.742 120.622 119.914 -0.057 0.000 2.358 94 V HA -0.221 3.899 4.120 0.001 0.000 0.246 94 V C 2.738 178.803 176.094 -0.048 0.000 1.047 94 V CA 1.987 64.252 62.300 -0.057 0.000 1.035 94 V CB -1.159 30.621 31.823 -0.071 0.000 0.658 94 V HN 0.500 nan 8.190 nan 0.000 0.452 95 A N 0.093 122.884 122.820 -0.049 0.000 1.883 95 A HA -0.159 4.162 4.320 0.001 0.000 0.217 95 A C 2.438 180.004 177.584 -0.030 0.000 1.186 95 A CA 2.230 54.243 52.037 -0.040 0.000 0.624 95 A CB -0.849 18.127 19.000 -0.040 0.000 0.822 95 A HN 0.572 nan 8.150 nan 0.000 0.444 96 A N -0.690 122.114 122.820 -0.027 0.000 1.902 96 A HA -0.083 4.238 4.320 0.001 0.000 0.217 96 A C 2.414 179.986 177.584 -0.020 0.000 1.181 96 A CA 2.084 54.109 52.037 -0.020 0.000 0.623 96 A CB -0.889 18.101 19.000 -0.016 0.000 0.818 96 A HN 0.453 nan 8.150 nan 0.000 0.443 97 S N -0.363 115.322 115.700 -0.025 0.000 2.447 97 S HA -0.005 4.466 4.470 0.001 0.000 0.233 97 S C 1.570 176.155 174.600 -0.026 0.000 1.006 97 S CA 1.116 59.300 58.200 -0.026 0.000 0.957 97 S CB -0.326 62.855 63.200 -0.033 0.000 0.773 97 S HN 0.508 nan 8.310 nan 0.000 0.507 98 L N 0.268 121.475 121.223 -0.026 0.000 2.492 98 L HA 0.193 4.533 4.340 0.001 0.000 0.223 98 L C 1.612 178.472 176.870 -0.018 0.000 1.132 98 L CA 0.464 55.290 54.840 -0.023 0.000 0.850 98 L CB -0.410 41.634 42.059 -0.025 0.000 0.966 98 L HN 0.474 nan 8.230 nan 0.000 0.454 99 G N 0.350 109.140 108.800 -0.017 0.000 2.142 99 G HA2 -0.183 3.777 3.960 0.001 0.000 0.225 99 G HA3 -0.183 3.777 3.960 0.001 0.000 0.225 99 G C 0.259 175.151 174.900 -0.013 0.000 1.015 99 G CA 0.028 45.120 45.100 -0.013 0.000 0.716 99 G HN 0.448 nan 8.290 nan 0.000 0.508 100 A N 0.143 122.953 122.820 -0.016 0.000 3.129 100 A HA 0.655 4.975 4.320 0.001 0.000 0.282 100 A C 1.306 178.880 177.584 -0.017 0.000 0.948 100 A CA 0.792 52.819 52.037 -0.016 0.000 1.027 100 A CB -0.052 18.937 19.000 -0.018 0.000 1.123 100 A HN 0.902 nan 8.150 nan 0.000 0.485 101 K N -0.786 119.605 120.400 -0.015 0.000 2.281 101 K HA -0.073 4.247 4.320 0.001 0.000 0.203 101 K C 1.337 177.930 176.600 -0.012 0.000 1.046 101 K CA 1.908 58.187 56.287 -0.014 0.000 0.938 101 K CB -0.154 32.339 32.500 -0.011 0.000 0.737 101 K HN 0.355 nan 8.250 nan 0.000 0.458 102 G N 2.249 111.043 108.800 -0.011 0.000 2.683 102 G HA2 0.072 4.032 3.960 0.001 0.000 0.213 102 G HA3 0.072 4.032 3.960 0.001 0.000 0.213 102 G C 0.807 175.702 174.900 -0.008 0.000 1.142 102 G CA 0.045 45.140 45.100 -0.007 0.000 0.793 102 G HN 0.476 nan 8.290 nan 0.000 0.534 103 I N 0.053 120.615 120.570 -0.013 0.000 2.836 103 I HA 0.445 4.615 4.170 0.001 0.000 0.285 103 I C 0.593 176.701 176.117 -0.014 0.000 1.174 103 I CA -1.234 60.056 61.300 -0.016 0.000 1.405 103 I CB 0.637 38.622 38.000 -0.025 0.000 1.385 103 I HN -0.020 nan 8.210 nan 0.000 0.594 104 L N 3.668 124.887 121.223 -0.008 0.000 2.473 104 L HA 0.876 5.216 4.340 0.001 0.000 0.268 104 L C 0.311 177.163 176.870 -0.029 0.000 1.215 104 L CA 0.397 55.242 54.840 0.008 0.000 0.823 104 L CB -0.130 41.950 42.059 0.034 0.000 1.099 104 L HN 1.016 nan 8.230 nan 0.000 0.483 105 G N 1.044 109.841 108.800 -0.005 0.000 2.411 105 G HA2 0.555 4.515 3.960 0.001 0.000 0.295 105 G HA3 0.555 4.515 3.960 0.001 0.000 0.295 105 G C -1.561 173.344 174.900 0.008 0.000 1.542 105 G CA -0.354 44.669 45.100 -0.128 0.000 0.814 105 G HN 1.182 nan 8.290 nan 0.000 0.557 106 F N -1.291 118.634 119.950 -0.041 0.000 2.741 106 F HA 0.749 5.276 4.527 0.000 0.000 0.313 106 F C -1.526 174.240 175.800 -0.057 0.000 1.153 106 F CA -1.445 56.526 58.000 -0.047 0.000 0.931 106 F CB 1.212 40.189 39.000 -0.039 0.000 1.335 106 F HN 0.312 nan 8.300 nan 0.000 0.460 107 D N 2.108 122.632 120.400 0.207 0.000 2.225 107 D HA 0.459 5.100 4.640 0.001 0.000 0.248 107 D C -1.073 175.352 176.300 0.207 0.000 1.096 107 D CA 0.058 54.119 54.000 0.102 0.000 0.863 107 D CB 2.174 42.978 40.800 0.008 0.000 1.156 107 D HN 0.731 nan 8.370 nan 0.000 0.450 108 L N 1.491 122.807 121.223 0.156 0.000 2.325 108 L HA 0.403 4.744 4.340 0.001 0.000 0.281 108 L C -0.858 176.052 176.870 0.067 0.000 1.004 108 L CA -0.272 54.652 54.840 0.140 0.000 0.823 108 L CB 0.975 43.147 42.059 0.188 0.000 1.236 108 L HN 0.182 nan 8.230 nan 0.000 0.415 109 S N 4.148 119.866 115.700 0.031 0.000 2.498 109 S HA 0.764 5.235 4.470 0.001 0.000 0.317 109 S C 0.046 174.647 174.600 0.001 0.000 1.090 109 S CA -0.303 57.909 58.200 0.019 0.000 1.089 109 S CB 1.702 64.909 63.200 0.012 0.000 0.997 109 S HN 0.719 nan 8.310 nan 0.000 0.470 110 A N 2.423 125.266 122.820 0.038 0.000 3.165 110 A HA 0.682 5.002 4.320 0.001 0.000 0.212 110 A C 0.845 178.484 177.584 0.093 0.000 0.935 110 A CA -0.066 52.009 52.037 0.063 0.000 1.100 110 A CB -0.678 18.397 19.000 0.126 0.000 1.260 110 A HN 1.486 nan 8.150 nan 0.000 0.532 111 G N -0.177 108.647 108.800 0.040 0.000 2.596 111 G HA2 -0.373 3.587 3.960 0.001 0.000 0.295 111 G HA3 -0.373 3.587 3.960 0.001 0.000 0.295 111 G C 0.879 175.772 174.900 -0.010 0.000 1.240 111 G CA 0.549 45.658 45.100 0.015 0.000 0.985 111 G HN 1.429 nan 8.290 nan 0.000 0.555 112 C N 0.897 120.149 119.300 -0.081 0.000 2.435 112 C HA 0.751 5.211 4.460 0.001 0.000 0.326 112 C C 1.947 176.831 174.990 -0.176 0.000 1.328 112 C CA 0.399 59.247 59.018 -0.283 0.000 1.741 112 C CB -1.181 26.103 27.740 -0.761 0.000 1.998 112 C HN 1.309 nan 8.230 nan 0.000 0.585 113 A N 0.396 123.234 122.820 0.031 0.000 2.508 113 A HA 0.506 4.827 4.320 0.001 0.000 0.250 113 A C 2.020 179.721 177.584 0.195 0.000 1.208 113 A CA 0.738 52.838 52.037 0.105 0.000 0.960 113 A CB -0.531 18.564 19.000 0.159 0.000 1.099 113 A HN 0.490 nan 8.150 nan 0.000 0.542 114 G N -0.156 108.770 108.800 0.209 0.000 2.469 114 G HA2 -0.265 3.696 3.960 0.001 0.000 0.220 114 G HA3 -0.265 3.696 3.960 0.001 0.000 0.220 114 G C 1.331 176.362 174.900 0.219 0.000 1.136 114 G CA 1.433 46.675 45.100 0.237 0.000 0.759 114 G HN 0.487 nan 8.290 nan 0.000 0.562 115 F N 2.281 122.265 119.950 0.057 0.000 2.102 115 F HA 0.038 4.565 4.527 0.001 0.000 0.298 115 F C 2.616 178.439 175.800 0.038 0.000 1.105 115 F CA 1.688 59.710 58.000 0.037 0.000 1.239 115 F CB -0.551 38.456 39.000 0.012 0.000 0.991 115 F HN 0.119 nan 8.300 nan 0.000 0.474 116 G N -0.906 107.929 108.800 0.058 0.000 2.476 116 G HA2 -0.336 3.625 3.960 0.001 0.000 0.218 116 G HA3 -0.336 3.625 3.960 0.001 0.000 0.218 116 G C 1.468 176.286 174.900 -0.137 0.000 1.164 116 G CA 1.238 46.287 45.100 -0.085 0.000 0.768 116 G HN 0.433 nan 8.290 nan 0.000 0.560 117 Y N 1.196 121.480 120.300 -0.027 0.000 2.181 117 Y HA 0.062 4.613 4.550 0.000 0.000 0.288 117 Y C 3.127 178.996 175.900 -0.050 0.000 1.146 117 Y CA 0.794 58.879 58.100 -0.024 0.000 1.164 117 Y CB -0.517 37.944 38.460 0.003 0.000 0.982 117 Y HN 0.272 nan 8.280 nan 0.000 0.515 118 A N -0.431 122.432 122.820 0.071 0.000 1.929 118 A HA -0.102 4.219 4.320 0.001 0.000 0.216 118 A C 2.305 179.804 177.584 -0.143 0.000 1.176 118 A CA 1.036 53.062 52.037 -0.018 0.000 0.628 118 A CB -0.958 18.011 19.000 -0.050 0.000 0.816 118 A HN 0.480 nan 8.150 nan 0.000 0.444 119 L N -0.545 120.487 121.223 -0.318 0.000 1.989 119 L HA -0.157 4.183 4.340 0.001 0.000 0.211 119 L C 2.699 179.485 176.870 -0.139 0.000 1.071 119 L CA 1.607 56.248 54.840 -0.332 0.000 0.749 119 L CB -0.821 40.944 42.059 -0.491 0.000 0.890 119 L HN 0.468 nan 8.230 nan 0.000 0.431 120 G N -0.867 107.883 108.800 -0.084 0.000 2.491 120 G HA2 -0.360 3.601 3.960 0.001 0.000 0.218 120 G HA3 -0.360 3.601 3.960 0.001 0.000 0.218 120 G C 1.636 176.547 174.900 0.017 0.000 1.180 120 G CA 0.957 46.049 45.100 -0.014 0.000 0.774 120 G HN 0.575 nan 8.290 nan 0.000 0.562 121 A N 0.995 123.843 122.820 0.047 0.000 1.940 121 A HA 0.226 4.546 4.320 0.001 0.000 0.219 121 A C 2.814 180.430 177.584 0.054 0.000 1.176 121 A CA 2.427 54.513 52.037 0.080 0.000 0.631 121 A CB -0.746 18.347 19.000 0.155 0.000 0.814 121 A HN 0.867 nan 8.150 nan 0.000 0.446 122 A N -0.248 122.574 122.820 0.003 0.000 1.873 122 A HA 0.217 4.538 4.320 0.001 0.000 0.215 122 A C 2.519 180.097 177.584 -0.011 0.000 1.186 122 A CA 1.970 53.994 52.037 -0.021 0.000 0.616 122 A CB -1.025 17.934 19.000 -0.069 0.000 0.823 122 A HN 1.026 nan 8.150 nan 0.000 0.442 123 A N 0.080 122.891 122.820 -0.015 0.000 1.877 123 A HA -0.188 4.132 4.320 0.001 0.000 0.216 123 A C 1.786 179.374 177.584 0.008 0.000 1.186 123 A CA 1.876 53.910 52.037 -0.005 0.000 0.620 123 A CB -0.660 18.336 19.000 -0.007 0.000 0.822 123 A HN 0.446 nan 8.150 nan 0.000 0.443 124 D N -0.731 119.678 120.400 0.016 0.000 2.133 124 D HA -0.194 4.447 4.640 0.001 0.000 0.195 124 D C 1.879 178.193 176.300 0.024 0.000 0.997 124 D CA 1.661 55.675 54.000 0.023 0.000 0.840 124 D CB -0.335 40.484 40.800 0.032 0.000 0.947 124 D HN 0.544 nan 8.370 nan 0.000 0.452 125 M N -0.054 119.564 119.600 0.030 0.000 2.132 125 M HA -0.109 4.371 4.480 0.001 0.000 0.263 125 M C 2.024 178.335 176.300 0.019 0.000 1.065 125 M CA 1.167 56.486 55.300 0.032 0.000 1.122 125 M CB 0.077 32.706 32.600 0.048 0.000 1.365 125 M HN -0.072 nan 8.290 nan 0.000 0.411 126 I N -0.260 120.316 120.570 0.011 0.000 2.252 126 I HA -0.285 3.886 4.170 0.001 0.000 0.245 126 I C 2.376 178.496 176.117 0.005 0.000 1.102 126 I CA 1.230 62.532 61.300 0.005 0.000 1.385 126 I CB -0.401 37.599 38.000 -0.001 0.000 1.064 126 I HN 0.278 nan 8.210 nan 0.000 0.414 127 R N 0.542 121.046 120.500 0.007 0.000 2.115 127 R HA -0.060 4.281 4.340 0.001 0.000 0.230 127 R C 2.292 178.597 176.300 0.007 0.000 1.111 127 R CA 1.280 57.384 56.100 0.007 0.000 0.976 127 R CB -0.568 29.738 30.300 0.009 0.000 0.870 127 R HN 0.417 nan 8.270 nan 0.000 0.445 128 G N -0.487 108.319 108.800 0.010 0.000 2.598 128 G HA2 0.039 3.999 3.960 0.001 0.000 0.215 128 G HA3 0.039 3.999 3.960 0.001 0.000 0.215 128 G C 0.923 175.828 174.900 0.008 0.000 1.131 128 G CA 0.595 45.700 45.100 0.010 0.000 0.785 128 G HN 0.484 nan 8.290 nan 0.000 0.539 129 G N -1.272 107.532 108.800 0.007 0.000 2.141 129 G HA2 -0.116 3.844 3.960 0.001 0.000 0.231 129 G HA3 -0.116 3.844 3.960 0.001 0.000 0.231 129 G C 1.164 176.068 174.900 0.007 0.000 0.984 129 G CA 0.492 45.595 45.100 0.005 0.000 0.660 129 G HN 1.059 nan 8.290 nan 0.000 0.525 130 G N -0.553 108.254 108.800 0.011 0.000 2.744 130 G HA2 0.634 4.594 3.960 0.001 0.000 0.211 130 G HA3 0.634 4.594 3.960 0.001 0.000 0.211 130 G C 0.598 175.506 174.900 0.013 0.000 1.143 130 G CA 1.922 47.031 45.100 0.016 0.000 0.788 130 G HN 1.925 nan 8.290 nan 0.000 0.534 131 A N -2.260 120.565 122.820 0.008 0.000 2.586 131 A HA 0.747 5.068 4.320 0.001 0.000 0.291 131 A C 0.240 177.822 177.584 -0.002 0.000 1.062 131 A CA 0.375 52.413 52.037 0.001 0.000 0.666 131 A CB 0.362 19.361 19.000 -0.001 0.000 1.281 131 A HN 0.797 nan 8.150 nan 0.000 0.421 132 A N -0.323 122.493 122.820 -0.006 0.000 1.999 132 A HA 0.599 4.919 4.320 0.001 0.000 0.200 132 A C 0.711 178.290 177.584 -0.008 0.000 1.363 132 A CA 1.580 53.613 52.037 -0.007 0.000 0.844 132 A CB 0.183 19.179 19.000 -0.007 0.000 0.954 132 A HN 1.176 nan 8.150 nan 0.000 0.481 133 T N 0.445 114.992 114.554 -0.011 0.000 2.921 133 T HA 0.669 5.019 4.350 0.001 0.000 0.297 133 T C -0.757 173.932 174.700 -0.019 0.000 1.013 133 T CA -0.128 61.965 62.100 -0.012 0.000 0.990 133 T CB 1.458 70.320 68.868 -0.009 0.000 1.023 133 T HN 0.251 nan 8.240 nan 0.000 0.447 134 M N 2.600 122.186 119.600 -0.023 0.000 2.619 134 M HA 0.551 5.031 4.480 0.001 0.000 0.297 134 M C -1.347 174.931 176.300 -0.037 0.000 1.229 134 M CA -0.895 54.382 55.300 -0.039 0.000 0.860 134 M CB 2.484 35.052 32.600 -0.053 0.000 1.741 134 M HN 0.334 nan 8.290 nan 0.000 0.462 135 L N 1.726 122.919 121.223 -0.049 0.000 2.309 135 L HA 0.674 5.014 4.340 0.001 0.000 0.282 135 L C -1.031 175.803 176.870 -0.059 0.000 1.036 135 L CA -0.829 53.988 54.840 -0.038 0.000 0.806 135 L CB 1.720 43.758 42.059 -0.035 0.000 1.220 135 L HN 0.369 nan 8.230 nan 0.000 0.429 136 V N 4.147 124.048 119.914 -0.021 0.000 2.483 136 V HA 0.439 4.559 4.120 0.001 0.000 0.297 136 V C -0.633 175.518 176.094 0.095 0.000 1.027 136 V CA -0.642 61.646 62.300 -0.020 0.000 0.855 136 V CB 2.229 33.994 31.823 -0.096 0.000 0.995 136 V HN 0.439 nan 8.190 nan 0.000 0.424 137 V N 4.699 124.659 119.914 0.076 0.000 2.483 137 V HA 0.887 5.007 4.120 0.001 0.000 0.297 137 V C 0.334 176.503 176.094 0.125 0.000 1.027 137 V CA 0.043 62.408 62.300 0.107 0.000 0.855 137 V CB 1.774 33.619 31.823 0.037 0.000 0.995 137 V HN 0.940 nan 8.190 nan 0.000 0.424 138 G N 3.491 112.389 108.800 0.164 0.000 2.332 138 G HA2 0.582 4.543 3.960 0.001 0.000 0.310 138 G HA3 0.582 4.543 3.960 0.001 0.000 0.310 138 G C -0.412 174.519 174.900 0.052 0.000 1.123 138 G CA -0.122 45.047 45.100 0.114 0.000 0.873 138 G HN 0.959 nan 8.290 nan 0.000 0.460 139 T N 0.455 115.032 114.554 0.039 0.000 2.916 139 T HA 0.610 4.961 4.350 0.001 0.000 0.305 139 T C -1.615 173.100 174.700 0.025 0.000 1.119 139 T CA -0.542 61.580 62.100 0.036 0.000 1.008 139 T CB 2.155 71.035 68.868 0.021 0.000 1.129 139 T HN 0.495 nan 8.240 nan 0.000 0.480 140 E N 1.789 122.016 120.200 0.045 0.000 2.343 140 E HA 0.351 4.701 4.350 0.001 0.000 0.286 140 E C -1.528 175.113 176.600 0.069 0.000 0.915 140 E CA -0.468 55.953 56.400 0.036 0.000 0.784 140 E CB 1.490 31.220 29.700 0.048 0.000 1.251 140 E HN 0.494 nan 8.360 nan 0.000 0.407 141 K N 5.287 125.724 120.400 0.063 0.000 2.423 141 K HA 0.320 4.641 4.320 0.001 0.000 0.234 141 K C 0.070 176.759 176.600 0.149 0.000 1.051 141 K CA -0.070 56.288 56.287 0.120 0.000 1.021 141 K CB 0.216 32.819 32.500 0.173 0.000 1.474 141 K HN 0.598 nan 8.250 nan 0.000 0.474 142 L N 1.445 122.716 121.223 0.080 0.000 2.375 142 L HA -0.074 4.266 4.340 0.001 0.000 0.215 142 L C 2.058 178.919 176.870 -0.015 0.000 1.108 142 L CA 0.471 55.345 54.840 0.057 0.000 0.830 142 L CB 0.056 42.151 42.059 0.061 0.000 0.959 142 L HN 0.578 nan 8.230 nan 0.000 0.457 143 S N 0.456 116.037 115.700 -0.199 0.000 2.374 143 S HA -0.113 4.358 4.470 0.001 0.000 0.227 143 S C -0.586 173.883 174.600 -0.219 0.000 1.037 143 S CA 0.943 58.844 58.200 -0.498 0.000 1.024 143 S CB -1.968 60.485 63.200 -1.245 0.000 0.861 143 S HN 0.259 nan 8.310 nan 0.000 0.456 144 P HA 0.031 nan 4.420 nan 0.000 0.234 144 P C 1.329 178.603 177.300 -0.044 0.000 1.167 144 P CA 1.355 64.397 63.100 -0.096 0.000 0.763 144 P CB -0.418 31.168 31.700 -0.190 0.000 0.835 145 T N -4.590 109.982 114.554 0.030 0.000 3.060 145 T HA 0.181 4.531 4.350 0.001 0.000 0.249 145 T C 0.681 175.533 174.700 0.254 0.000 1.079 145 T CA -0.108 62.044 62.100 0.087 0.000 1.013 145 T CB -0.561 68.357 68.868 0.084 0.000 0.975 145 T HN -0.067 nan 8.240 nan 0.000 0.518 146 I N 3.049 123.746 120.570 0.211 0.000 2.471 146 I HA 0.225 4.395 4.170 0.001 0.000 0.286 146 I C -0.029 176.175 176.117 0.146 0.000 1.079 146 I CA -0.488 60.932 61.300 0.201 0.000 1.398 146 I CB 0.676 38.767 38.000 0.152 0.000 1.403 146 I HN 0.109 nan 8.210 nan 0.000 0.530 147 D N 7.594 127.898 120.400 -0.160 0.000 2.365 147 D HA 0.114 4.754 4.640 0.001 0.000 0.237 147 D C 0.846 176.974 176.300 -0.286 0.000 1.190 147 D CA -0.331 53.250 54.000 -0.698 0.000 0.867 147 D CB 0.914 41.103 40.800 -1.018 0.000 1.050 147 D HN 0.320 nan 8.370 nan 0.000 0.491 148 M N 3.229 122.677 119.600 -0.253 0.000 2.629 148 M HA -0.124 4.356 4.480 0.001 0.000 0.257 148 M C 0.422 176.494 176.300 -0.381 0.000 1.071 148 M CA 0.857 55.996 55.300 -0.268 0.000 1.077 148 M CB -0.683 31.731 32.600 -0.309 0.000 1.423 148 M HN 0.546 nan 8.290 nan 0.000 0.508 149 Y N -1.133 119.086 120.300 -0.136 0.000 2.458 149 Y HA 0.127 4.678 4.550 0.001 0.000 0.254 149 Y C 0.935 176.782 175.900 -0.088 0.000 1.120 149 Y CA -0.719 57.322 58.100 -0.099 0.000 1.282 149 Y CB 0.188 38.583 38.460 -0.108 0.000 1.109 149 Y HN 0.076 nan 8.280 nan 0.000 0.526 150 D N 1.858 122.256 120.400 -0.004 0.000 2.398 150 D HA 0.065 4.705 4.640 0.001 0.000 0.250 150 D C 1.425 177.737 176.300 0.019 0.000 1.287 150 D CA 0.213 54.209 54.000 -0.007 0.000 0.992 150 D CB 0.516 41.286 40.800 -0.050 0.000 1.071 150 D HN 0.398 nan 8.370 nan 0.000 0.514 151 R N 2.524 123.073 120.500 0.080 0.000 2.339 151 R HA 0.043 4.384 4.340 0.001 0.000 0.199 151 R C 1.862 178.335 176.300 0.290 0.000 1.018 151 R CA 1.061 57.267 56.100 0.177 0.000 1.036 151 R CB -0.821 29.552 30.300 0.122 0.000 0.899 151 R HN 0.482 nan 8.270 nan 0.000 0.473 152 G N 0.444 109.317 108.800 0.123 0.000 2.551 152 G HA2 -0.092 3.868 3.960 0.001 0.000 0.216 152 G HA3 -0.092 3.868 3.960 0.001 0.000 0.216 152 G C 1.063 175.863 174.900 -0.166 0.000 1.137 152 G CA 0.943 46.102 45.100 0.099 0.000 0.798 152 G HN 0.742 nan 8.290 nan 0.000 0.536 153 N N -1.385 117.081 118.700 -0.391 0.000 1.941 153 N HA -0.092 4.648 4.740 0.001 0.000 0.229 153 N C 1.655 176.772 175.510 -0.655 0.000 1.397 153 N CA 0.664 53.354 53.050 -0.600 0.000 0.824 153 N CB -1.018 37.380 38.487 -0.148 0.000 1.083 153 N HN 0.201 nan 8.380 nan 0.000 0.488 154 C N 0.394 119.433 119.300 -0.435 0.000 2.403 154 C HA 0.040 4.501 4.460 0.001 0.000 0.282 154 C C 1.927 176.885 174.990 -0.053 0.000 1.297 154 C CA 0.439 59.379 59.018 -0.131 0.000 1.785 154 C CB -2.097 25.634 27.740 -0.016 0.000 1.963 154 C HN 0.443 nan 8.230 nan 0.000 0.507 155 F N -0.262 119.736 119.950 0.079 0.000 2.797 155 F HA 0.463 4.990 4.527 0.000 0.000 0.302 155 F C 1.738 177.545 175.800 0.012 0.000 1.130 155 F CA -0.456 57.587 58.000 0.072 0.000 1.387 155 F CB -0.964 38.098 39.000 0.104 0.000 1.107 155 F HN 0.143 nan 8.300 nan 0.000 0.577 156 I N -0.598 119.807 120.570 -0.274 0.000 2.385 156 I HA 0.020 4.190 4.170 0.001 0.000 0.244 156 I C 0.481 176.444 176.117 -0.257 0.000 1.089 156 I CA 0.371 61.453 61.300 -0.364 0.000 1.410 156 I CB -0.153 37.344 38.000 -0.839 0.000 1.117 156 I HN -0.108 nan 8.210 nan 0.000 0.429 157 F N 1.011 121.023 119.950 0.103 0.000 2.375 157 F HA 0.564 5.091 4.527 0.000 0.000 0.333 157 F C 0.492 176.439 175.800 0.244 0.000 1.104 157 F CA -0.569 57.513 58.000 0.136 0.000 1.149 157 F CB 0.848 39.903 39.000 0.092 0.000 1.190 157 F HN -0.037 nan 8.300 nan 0.000 0.533 158 A N 1.373 124.450 122.820 0.428 0.000 2.535 158 A HA 0.700 5.020 4.320 0.001 0.000 0.296 158 A C -1.762 175.986 177.584 0.274 0.000 1.248 158 A CA -0.854 51.439 52.037 0.427 0.000 0.686 158 A CB 1.288 20.512 19.000 0.372 0.000 1.315 158 A HN 0.550 nan 8.150 nan 0.000 0.460 159 D N -1.071 119.492 120.400 0.271 0.000 2.350 159 D HA 0.752 5.392 4.640 0.001 0.000 0.238 159 D C 0.110 176.508 176.300 0.162 0.000 0.989 159 D CA 0.796 54.909 54.000 0.189 0.000 0.921 159 D CB 1.801 42.709 40.800 0.180 0.000 1.297 159 D HN 1.354 nan 8.370 nan 0.000 0.490 160 G N -1.118 107.774 108.800 0.153 0.000 2.352 160 G HA2 0.615 4.575 3.960 0.001 0.000 0.302 160 G HA3 0.615 4.575 3.960 0.001 0.000 0.302 160 G C -1.985 173.005 174.900 0.151 0.000 1.370 160 G CA -0.159 45.030 45.100 0.148 0.000 0.918 160 G HN 0.679 nan 8.290 nan 0.000 0.610 161 A N -1.173 121.747 122.820 0.168 0.000 2.574 161 A HA 1.128 5.448 4.320 0.001 0.000 0.297 161 A C -0.315 177.325 177.584 0.093 0.000 1.062 161 A CA 0.386 52.495 52.037 0.120 0.000 0.686 161 A CB 1.475 20.551 19.000 0.127 0.000 1.285 161 A HN 2.626 nan 8.150 nan 0.000 0.403 162 A N 0.145 122.989 122.820 0.040 0.000 2.520 162 A HA 0.952 5.273 4.320 0.001 0.000 0.298 162 A C -0.422 177.184 177.584 0.037 0.000 1.051 162 A CA 0.107 52.157 52.037 0.022 0.000 0.690 162 A CB 1.330 20.308 19.000 -0.037 0.000 1.281 162 A HN 2.552 nan 8.150 nan 0.000 0.402 163 A N 0.682 123.538 122.820 0.061 0.000 2.380 163 A HA 0.866 5.186 4.320 0.001 0.000 0.315 163 A C -0.314 177.337 177.584 0.112 0.000 1.101 163 A CA -0.137 51.958 52.037 0.097 0.000 0.771 163 A CB 1.394 20.431 19.000 0.061 0.000 1.287 163 A HN 2.225 nan 8.150 nan 0.000 0.436 164 V N -0.444 119.564 119.914 0.156 0.000 2.680 164 V HA 0.798 4.918 4.120 0.001 0.000 0.309 164 V C -0.382 175.754 176.094 0.070 0.000 1.052 164 V CA -0.820 61.557 62.300 0.128 0.000 0.908 164 V CB 1.287 33.230 31.823 0.200 0.000 1.001 164 V HN 0.641 nan 8.190 nan 0.000 0.431 165 V N 4.414 124.357 119.914 0.049 0.000 2.432 165 V HA 0.435 4.555 4.120 0.001 0.000 0.275 165 V C 0.119 176.226 176.094 0.022 0.000 1.043 165 V CA -0.265 62.050 62.300 0.025 0.000 0.925 165 V CB 1.355 33.190 31.823 0.019 0.000 0.985 165 V HN 0.774 nan 8.190 nan 0.000 0.466 166 V N 4.522 124.439 119.914 0.005 0.000 2.398 166 V HA 0.958 5.078 4.120 0.001 0.000 0.286 166 V C 0.583 176.675 176.094 -0.002 0.000 1.026 166 V CA 0.090 62.390 62.300 -0.000 0.000 0.868 166 V CB 1.147 32.958 31.823 -0.020 0.000 0.982 166 V HN 1.048 nan 8.190 nan 0.000 0.443 167 G N 2.774 111.576 108.800 0.003 0.000 2.663 167 G HA2 0.497 4.458 3.960 0.001 0.000 0.299 167 G HA3 0.497 4.458 3.960 0.001 0.000 0.299 167 G C -1.247 173.653 174.900 0.001 0.000 1.372 167 G CA -0.644 44.456 45.100 -0.000 0.000 0.781 167 G HN 0.643 nan 8.290 nan 0.000 0.491 168 E N -0.175 120.023 120.200 -0.005 0.000 2.384 168 E HA 0.424 4.774 4.350 0.001 0.000 0.266 168 E C -0.005 176.589 176.600 -0.010 0.000 1.012 168 E CA 0.134 56.527 56.400 -0.011 0.000 0.901 168 E CB 0.436 30.125 29.700 -0.019 0.000 0.967 168 E HN 0.554 nan 8.360 nan 0.000 0.435 169 T N 1.523 116.069 114.554 -0.013 0.000 2.916 169 T HA 0.340 4.691 4.350 0.001 0.000 0.292 169 T C -2.204 172.454 174.700 -0.068 0.000 1.055 169 T CA -1.846 60.248 62.100 -0.011 0.000 1.009 169 T CB 1.566 70.454 68.868 0.033 0.000 1.118 169 T HN 0.200 nan 8.240 nan 0.000 0.497 170 P HA 0.057 nan 4.420 nan 0.000 0.215 170 P C -0.307 176.632 177.300 -0.602 0.000 1.153 170 P CA 1.083 63.960 63.100 -0.371 0.000 0.853 170 P CB -0.035 31.432 31.700 -0.387 0.000 0.788 171 F N -2.597 117.358 119.950 0.009 0.000 2.579 171 F HA 0.452 4.979 4.527 0.000 0.000 0.324 171 F C 0.713 176.519 175.800 0.010 0.000 1.058 171 F CA -1.464 56.541 58.000 0.009 0.000 0.944 171 F CB 0.564 39.570 39.000 0.010 0.000 1.245 171 F HN -0.442 nan 8.300 nan 0.000 0.477 172 Q N 0.843 120.766 119.800 0.205 0.000 2.263 172 Q HA 0.294 4.634 4.340 0.001 0.000 0.289 172 Q C 0.575 176.640 176.000 0.107 0.000 1.061 172 Q CA 0.717 56.589 55.803 0.115 0.000 0.927 172 Q CB 0.955 29.748 28.738 0.091 0.000 1.154 172 Q HN 0.818 nan 8.270 nan 0.000 0.378 173 G N 3.682 112.528 108.800 0.077 0.000 3.104 173 G HA2 0.278 4.239 3.960 0.001 0.000 0.237 173 G HA3 0.278 4.239 3.960 0.001 0.000 0.237 173 G C -0.133 174.799 174.900 0.053 0.000 1.035 173 G CA -0.147 44.994 45.100 0.069 0.000 0.844 173 G HN 0.551 nan 8.290 nan 0.000 0.531 174 I N 1.527 122.123 120.570 0.044 0.000 2.497 174 I HA 0.414 4.585 4.170 0.001 0.000 0.284 174 I C 0.755 176.891 176.117 0.032 0.000 1.060 174 I CA -0.985 60.335 61.300 0.034 0.000 1.071 174 I CB 1.950 39.961 38.000 0.018 0.000 1.216 174 I HN 0.030 nan 8.210 nan 0.000 0.442 175 G N 5.970 114.790 108.800 0.034 0.000 2.684 175 G HA2 0.409 4.370 3.960 0.001 0.000 0.255 175 G HA3 0.409 4.370 3.960 0.001 0.000 0.255 175 G C -2.655 172.261 174.900 0.026 0.000 1.219 175 G CA -0.932 44.187 45.100 0.031 0.000 0.901 175 G HN 0.291 nan 8.290 nan 0.000 0.548 176 P HA 0.182 nan 4.420 nan 0.000 0.268 176 P C 0.093 177.407 177.300 0.024 0.000 1.205 176 P CA 0.023 63.138 63.100 0.025 0.000 0.771 176 P CB 0.558 32.274 31.700 0.027 0.000 0.858 177 T N 2.245 116.812 114.554 0.020 0.000 2.834 177 T HA 0.198 4.549 4.350 0.001 0.000 0.298 177 T C 0.150 174.864 174.700 0.024 0.000 0.966 177 T CA 0.009 62.115 62.100 0.010 0.000 1.141 177 T CB 0.015 68.886 68.868 0.006 0.000 0.905 177 T HN 0.045 nan 8.240 nan 0.000 0.535 178 V N 3.260 123.192 119.914 0.030 0.000 2.357 178 V HA 0.758 4.878 4.120 0.001 0.000 0.284 178 V C 0.138 176.285 176.094 0.087 0.000 1.018 178 V CA -0.521 61.825 62.300 0.076 0.000 0.841 178 V CB 0.863 32.743 31.823 0.094 0.000 0.991 178 V HN 1.114 nan 8.190 nan 0.000 0.437 179 A N 3.772 126.623 122.820 0.051 0.000 2.566 179 A HA 1.072 5.393 4.320 0.001 0.000 0.292 179 A C -0.117 177.282 177.584 -0.308 0.000 1.112 179 A CA -0.056 51.880 52.037 -0.168 0.000 0.707 179 A CB 2.208 21.010 19.000 -0.330 0.000 1.302 179 A HN 1.399 nan 8.150 nan 0.000 0.409 180 G N -1.034 107.222 108.800 -0.907 0.000 2.341 180 G HA2 0.764 4.725 3.960 0.001 0.000 0.299 180 G HA3 0.764 4.725 3.960 0.001 0.000 0.299 180 G C -0.659 173.845 174.900 -0.661 0.000 1.274 180 G CA 0.645 45.326 45.100 -0.698 0.000 0.853 180 G HN 2.263 nan 8.290 nan 0.000 0.493 181 S N -1.386 114.224 115.700 -0.149 0.000 2.661 181 S HA 0.721 5.191 4.470 0.001 0.000 0.268 181 S C -2.310 172.411 174.600 0.201 0.000 1.162 181 S CA -0.395 57.851 58.200 0.076 0.000 0.817 181 S CB 2.499 65.716 63.200 0.028 0.000 1.141 181 S HN 0.962 nan 8.310 nan 0.000 0.477 182 D N -0.437 120.026 120.400 0.104 0.000 2.381 182 D HA 0.420 5.060 4.640 0.001 0.000 0.245 182 D C 1.013 177.281 176.300 -0.054 0.000 1.297 182 D CA 0.003 54.029 54.000 0.043 0.000 0.931 182 D CB 0.692 41.516 40.800 0.041 0.000 1.334 182 D HN 0.761 nan 8.370 nan 0.000 0.535 183 G N 1.628 110.415 108.800 -0.021 0.000 2.509 183 G HA2 -0.202 3.758 3.960 0.001 0.000 0.218 183 G HA3 -0.202 3.758 3.960 0.001 0.000 0.218 183 G C 1.168 176.045 174.900 -0.038 0.000 1.124 183 G CA 0.364 45.442 45.100 -0.035 0.000 0.776 183 G HN 0.369 nan 8.290 nan 0.000 0.547 184 E N 0.531 120.715 120.200 -0.027 0.000 2.268 184 E HA -0.067 4.284 4.350 0.001 0.000 0.195 184 E C 1.614 178.189 176.600 -0.042 0.000 0.995 184 E CA 0.628 57.014 56.400 -0.022 0.000 0.836 184 E CB 0.007 29.707 29.700 0.000 0.000 0.763 184 E HN 0.589 nan 8.360 nan 0.000 0.491 185 Q N -0.345 119.403 119.800 -0.086 0.000 2.268 185 Q HA 0.365 4.706 4.340 0.001 0.000 0.289 185 Q C 1.212 177.139 176.000 -0.122 0.000 0.893 185 Q CA -0.077 55.658 55.803 -0.113 0.000 1.057 185 Q CB 0.875 29.501 28.738 -0.187 0.000 1.173 185 Q HN 0.101 nan 8.270 nan 0.000 0.449 186 A N 0.885 123.654 122.820 -0.085 0.000 1.972 186 A HA -0.188 4.133 4.320 0.001 0.000 0.219 186 A C 1.412 178.961 177.584 -0.057 0.000 1.169 186 A CA 1.415 53.408 52.037 -0.073 0.000 0.635 186 A CB 0.009 18.978 19.000 -0.051 0.000 0.810 186 A HN 0.266 nan 8.150 nan 0.000 0.446 187 D N -0.279 120.095 120.400 -0.044 0.000 2.349 187 D HA 0.223 4.863 4.640 0.001 0.000 0.224 187 D C 1.886 178.176 176.300 -0.018 0.000 1.029 187 D CA 0.816 54.799 54.000 -0.028 0.000 0.879 187 D CB -0.005 40.784 40.800 -0.019 0.000 0.906 187 D HN 0.447 nan 8.370 nan 0.000 0.528 188 A N 0.320 123.122 122.820 -0.030 0.000 1.902 188 A HA -0.035 4.285 4.320 0.001 0.000 0.217 188 A C 1.120 178.720 177.584 0.026 0.000 1.181 188 A CA 0.788 52.820 52.037 -0.008 0.000 0.623 188 A CB 0.041 19.014 19.000 -0.045 0.000 0.818 188 A HN 0.213 nan 8.150 nan 0.000 0.443 189 I N -0.299 120.278 120.570 0.012 0.000 2.478 189 I HA 0.448 4.618 4.170 0.001 0.000 0.287 189 I C -0.448 175.668 176.117 -0.002 0.000 1.042 189 I CA -0.628 60.696 61.300 0.039 0.000 1.067 189 I CB 1.861 39.904 38.000 0.072 0.000 1.233 189 I HN 0.469 nan 8.210 nan 0.000 0.431 190 R N 4.294 124.788 120.500 -0.010 0.000 2.664 190 R HA 0.381 4.722 4.340 0.001 0.000 0.266 190 R C -1.554 174.705 176.300 -0.068 0.000 1.046 190 R CA -0.984 55.090 56.100 -0.043 0.000 0.885 190 R CB 1.590 31.865 30.300 -0.041 0.000 1.254 190 R HN 0.560 nan 8.270 nan 0.000 0.465 191 Q N 1.725 121.457 119.800 -0.112 0.000 2.286 191 Q HA 0.019 4.359 4.340 0.001 0.000 0.267 191 Q C 0.046 175.943 176.000 -0.171 0.000 1.028 191 Q CA 0.021 55.712 55.803 -0.187 0.000 0.901 191 Q CB 1.044 29.604 28.738 -0.298 0.000 1.183 191 Q HN 0.720 nan 8.270 nan 0.000 0.392 192 D N 4.357 124.668 120.400 -0.149 0.000 2.149 192 D HA -0.087 4.554 4.640 0.001 0.000 0.201 192 D C 0.271 176.494 176.300 -0.129 0.000 0.972 192 D CA 1.060 54.999 54.000 -0.102 0.000 0.835 192 D CB 0.080 40.852 40.800 -0.047 0.000 0.966 192 D HN 0.469 nan 8.370 nan 0.000 0.476 193 I N 1.525 121.969 120.570 -0.211 0.000 2.436 193 I HA 0.181 4.351 4.170 0.001 0.000 0.289 193 I C -0.610 175.338 176.117 -0.283 0.000 1.010 193 I CA -1.293 59.893 61.300 -0.190 0.000 1.098 193 I CB 1.826 39.730 38.000 -0.161 0.000 1.266 193 I HN -0.107 nan 8.210 nan 0.000 0.434 194 D N 3.493 123.793 120.400 -0.168 0.000 2.382 194 D HA -0.032 4.609 4.640 0.001 0.000 0.240 194 D C 0.592 176.864 176.300 -0.048 0.000 1.146 194 D CA -0.152 53.751 54.000 -0.163 0.000 0.897 194 D CB 0.764 41.538 40.800 -0.044 0.000 1.197 194 D HN 0.486 nan 8.370 nan 0.000 0.432 195 W N 0.797 122.145 121.300 0.079 0.000 2.374 195 W HA -0.102 4.558 4.660 0.001 0.000 0.288 195 W C 1.780 178.379 176.519 0.133 0.000 1.218 195 W CA -0.381 57.049 57.345 0.140 0.000 1.245 195 W CB -0.110 29.409 29.460 0.097 0.000 1.126 195 W HN 0.408 nan 8.180 nan 0.000 0.545 196 I N -0.191 120.552 120.570 0.288 0.000 2.333 196 I HA -0.187 3.983 4.170 0.001 0.000 0.246 196 I C 2.201 178.388 176.117 0.117 0.000 1.106 196 I CA 1.461 62.858 61.300 0.161 0.000 1.411 196 I CB -1.658 36.407 38.000 0.109 0.000 1.082 196 I HN -0.082 nan 8.210 nan 0.000 0.420 197 T N 1.607 116.230 114.554 0.115 0.000 2.720 197 T HA -0.233 4.117 4.350 0.001 0.000 0.268 197 T C 1.743 176.527 174.700 0.140 0.000 1.037 197 T CA 1.585 63.741 62.100 0.094 0.000 1.144 197 T CB -0.514 68.395 68.868 0.068 0.000 0.864 197 T HN 0.247 nan 8.240 nan 0.000 0.444 198 F N 2.375 122.345 119.950 0.032 0.000 2.102 198 F HA 0.045 4.573 4.527 0.001 0.000 0.298 198 F C 2.424 178.260 175.800 0.060 0.000 1.105 198 F CA 0.803 58.829 58.000 0.042 0.000 1.239 198 F CB -0.954 38.082 39.000 0.059 0.000 0.991 198 F HN 0.143 nan 8.300 nan 0.000 0.474 199 A N 0.001 122.725 122.820 -0.161 0.000 1.933 199 A HA -0.226 4.095 4.320 0.001 0.000 0.218 199 A C 2.102 179.572 177.584 -0.189 0.000 1.175 199 A CA 1.827 53.699 52.037 -0.275 0.000 0.628 199 A CB -0.808 18.135 19.000 -0.094 0.000 0.814 199 A HN 0.643 nan 8.150 nan 0.000 0.444 200 Q N -0.905 118.844 119.800 -0.086 0.000 2.432 200 Q HA 0.021 4.362 4.340 0.001 0.000 0.205 200 Q C 0.853 176.823 176.000 -0.051 0.000 0.945 200 Q CA 0.722 56.493 55.803 -0.054 0.000 0.924 200 Q CB 0.122 28.852 28.738 -0.015 0.000 1.016 200 Q HN 0.692 nan 8.270 nan 0.000 0.503 201 N N 0.270 118.936 118.700 -0.057 0.000 3.192 201 N HA 0.176 4.916 4.740 0.001 0.000 0.177 201 N C -0.084 175.406 175.510 -0.033 0.000 1.460 201 N CA 0.042 53.081 53.050 -0.018 0.000 1.146 201 N CB 0.539 39.049 38.487 0.038 0.000 1.095 201 N HN 0.014 nan 8.380 nan 0.000 0.559 202 R N 0.849 121.272 120.500 -0.128 0.000 2.888 202 R HA 0.698 5.038 4.340 0.001 0.000 0.266 202 R C -3.004 172.848 176.300 -0.747 0.000 1.020 202 R CA -1.447 54.213 56.100 -0.735 0.000 0.963 202 R CB 0.819 30.720 30.300 -0.665 0.000 1.197 202 R HN 0.030 nan 8.270 nan 0.000 0.481 203 P HA 0.295 nan 4.420 nan 0.000 0.278 203 P C -1.317 175.481 177.300 -0.836 0.000 1.238 203 P CA -0.261 62.379 63.100 -0.767 0.000 0.794 203 P CB 0.392 31.498 31.700 -0.990 0.000 0.955 204 F N -0.686 119.109 119.950 -0.259 0.000 2.643 204 F HA 0.334 4.862 4.527 0.000 0.000 0.314 204 F C -0.098 175.617 175.800 -0.142 0.000 1.096 204 F CA -1.201 56.702 58.000 -0.161 0.000 0.953 204 F CB 1.341 40.290 39.000 -0.086 0.000 1.345 204 F HN -0.005 nan 8.300 nan 0.000 0.468 205 V N 4.302 124.287 119.914 0.118 0.000 2.529 205 V HA 0.367 4.487 4.120 0.001 0.000 0.292 205 V C -0.541 175.603 176.094 0.083 0.000 1.028 205 V CA -0.066 62.246 62.300 0.020 0.000 1.074 205 V CB -0.001 31.753 31.823 -0.115 0.000 0.958 205 V HN 0.537 nan 8.190 nan 0.000 0.481 206 R N 5.769 126.301 120.500 0.053 0.000 2.637 206 R HA 0.659 4.999 4.340 0.001 0.000 0.291 206 R C -1.167 175.186 176.300 0.089 0.000 0.963 206 R CA -0.823 55.319 56.100 0.071 0.000 0.901 206 R CB 1.750 32.076 30.300 0.042 0.000 1.160 206 R HN 0.688 nan 8.270 nan 0.000 0.457 207 L N 1.333 122.621 121.223 0.109 0.000 2.439 207 L HA 0.389 4.729 4.340 0.001 0.000 0.270 207 L C -0.661 176.267 176.870 0.097 0.000 0.972 207 L CA -0.241 54.675 54.840 0.128 0.000 0.836 207 L CB 1.939 44.113 42.059 0.191 0.000 1.255 207 L HN 0.393 nan 8.230 nan 0.000 0.404 208 E N 4.307 124.559 120.200 0.088 0.000 1.856 208 E HA 0.238 4.589 4.350 0.001 0.000 0.263 208 E C 1.056 177.720 176.600 0.108 0.000 1.137 208 E CA 0.350 56.799 56.400 0.081 0.000 1.007 208 E CB 0.988 30.725 29.700 0.061 0.000 1.117 208 E HN 0.919 nan 8.360 nan 0.000 0.438 209 G N 4.212 113.080 108.800 0.113 0.000 2.586 209 G HA2 -0.264 3.696 3.960 0.001 0.000 0.218 209 G HA3 -0.264 3.696 3.960 0.001 0.000 0.218 209 G C -0.841 174.160 174.900 0.169 0.000 1.216 209 G CA 0.534 45.719 45.100 0.142 0.000 0.786 209 G HN 0.392 nan 8.290 nan 0.000 0.583 210 P HA -0.160 nan 4.420 nan 0.000 0.215 210 P C 2.246 179.645 177.300 0.166 0.000 1.163 210 P CA 2.415 65.577 63.100 0.103 0.000 0.894 210 P CB -0.291 31.445 31.700 0.059 0.000 0.791 211 A N -0.970 121.935 122.820 0.142 0.000 1.902 211 A HA -0.160 4.160 4.320 0.001 0.000 0.217 211 A C 2.359 180.062 177.584 0.200 0.000 1.181 211 A CA 1.910 54.035 52.037 0.148 0.000 0.623 211 A CB -1.644 17.410 19.000 0.091 0.000 0.818 211 A HN 0.060 nan 8.150 nan 0.000 0.443 212 V N -1.528 118.511 119.914 0.208 0.000 2.358 212 V HA -0.200 3.921 4.120 0.001 0.000 0.246 212 V C 2.216 178.481 176.094 0.284 0.000 1.047 212 V CA 1.904 64.368 62.300 0.272 0.000 1.035 212 V CB -0.905 31.070 31.823 0.253 0.000 0.658 212 V HN 0.615 nan 8.190 nan 0.000 0.452 213 F N 1.270 121.271 119.950 0.086 0.000 2.069 213 F HA -0.253 4.274 4.527 0.001 0.000 0.298 213 F C 2.760 178.472 175.800 -0.146 0.000 1.113 213 F CA 2.447 60.429 58.000 -0.031 0.000 1.214 213 F CB -0.224 38.750 39.000 -0.043 0.000 0.978 213 F HN -0.041 nan 8.300 nan 0.000 0.474 214 R N -0.515 120.146 120.500 0.269 0.000 2.094 214 R HA -0.297 4.043 4.340 0.001 0.000 0.239 214 R C 2.277 178.622 176.300 0.074 0.000 1.137 214 R CA 2.403 58.598 56.100 0.159 0.000 0.943 214 R CB -1.324 29.163 30.300 0.311 0.000 0.850 214 R HN 0.552 nan 8.270 nan 0.000 0.433 215 W N 0.848 122.141 121.300 -0.011 0.000 2.333 215 W HA -0.159 4.502 4.660 0.001 0.000 0.316 215 W C 2.178 178.597 176.519 -0.167 0.000 1.215 215 W CA 2.426 59.756 57.345 -0.025 0.000 1.278 215 W CB -0.585 28.890 29.460 0.024 0.000 1.154 215 W HN 0.297 nan 8.180 nan 0.000 0.486 216 A N 0.477 123.109 122.820 -0.312 0.000 1.873 216 A HA 0.011 4.331 4.320 0.001 0.000 0.215 216 A C 2.083 179.192 177.584 -0.793 0.000 1.186 216 A CA 2.452 53.989 52.037 -0.833 0.000 0.616 216 A CB -1.525 16.944 19.000 -0.885 0.000 0.823 216 A HN 0.429 nan 8.150 nan 0.000 0.442 217 A N -1.543 120.821 122.820 -0.760 0.000 1.969 217 A HA 0.155 4.475 4.320 0.001 0.000 0.218 217 A C 1.606 178.851 177.584 -0.566 0.000 1.169 217 A CA 1.397 52.958 52.037 -0.795 0.000 0.635 217 A CB -0.482 17.872 19.000 -1.076 0.000 0.810 217 A HN 0.475 nan 8.150 nan 0.000 0.445 218 F N -1.005 118.817 119.950 -0.214 0.000 2.720 218 F HA 0.283 4.811 4.527 0.000 0.000 0.301 218 F C 1.927 177.590 175.800 -0.229 0.000 1.103 218 F CA 0.079 57.981 58.000 -0.163 0.000 1.291 218 F CB 0.319 39.276 39.000 -0.071 0.000 1.086 218 F HN 0.038 nan 8.300 nan 0.000 0.592 219 K N -0.760 119.487 120.400 -0.256 0.000 2.365 219 K HA 0.199 4.519 4.320 0.001 0.000 0.195 219 K C 1.684 177.994 176.600 -0.483 0.000 1.079 219 K CA 0.373 56.432 56.287 -0.380 0.000 0.979 219 K CB 0.133 32.286 32.500 -0.578 0.000 0.929 219 K HN 0.140 nan 8.250 nan 0.000 0.523 220 M N 0.628 119.895 119.600 -0.555 0.000 2.476 220 M HA 0.014 4.494 4.480 0.001 0.000 0.262 220 M C 2.041 178.169 176.300 -0.287 0.000 1.079 220 M CA 0.844 55.858 55.300 -0.477 0.000 1.104 220 M CB -1.264 31.041 32.600 -0.492 0.000 1.409 220 M HN 0.157 nan 8.290 nan 0.000 0.467 221 G N 0.889 109.545 108.800 -0.241 0.000 2.459 221 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 221 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 221 G C 1.214 176.015 174.900 -0.166 0.000 1.183 221 G CA 1.009 46.001 45.100 -0.180 0.000 0.776 221 G HN 0.345 nan 8.290 nan 0.000 0.552 222 D N 0.093 120.393 120.400 -0.168 0.000 2.117 222 D HA -0.082 4.559 4.640 0.001 0.000 0.197 222 D C 2.796 179.005 176.300 -0.152 0.000 0.987 222 D CA 0.716 54.632 54.000 -0.140 0.000 0.829 222 D CB -0.455 40.270 40.800 -0.126 0.000 0.961 222 D HN 0.197 nan 8.370 nan 0.000 0.460 223 V N 1.148 120.920 119.914 -0.236 0.000 2.287 223 V HA -0.207 3.913 4.120 0.001 0.000 0.248 223 V C 2.597 178.628 176.094 -0.105 0.000 1.053 223 V CA 2.122 64.285 62.300 -0.227 0.000 1.027 223 V CB -1.115 30.447 31.823 -0.436 0.000 0.646 223 V HN 0.243 nan 8.190 nan 0.000 0.447 224 G N -0.445 108.289 108.800 -0.110 0.000 2.476 224 G HA2 -0.296 3.665 3.960 0.001 0.000 0.218 224 G HA3 -0.296 3.665 3.960 0.001 0.000 0.218 224 G C 1.752 176.608 174.900 -0.074 0.000 1.164 224 G CA 0.995 46.048 45.100 -0.078 0.000 0.768 224 G HN 0.426 nan 8.290 nan 0.000 0.560 225 R N -0.206 120.241 120.500 -0.089 0.000 2.096 225 R HA 0.021 4.361 4.340 0.001 0.000 0.235 225 R C 2.851 179.127 176.300 -0.039 0.000 1.127 225 R CA 1.035 57.095 56.100 -0.067 0.000 0.968 225 R CB -0.215 30.043 30.300 -0.071 0.000 0.861 225 R HN 0.283 nan 8.270 nan 0.000 0.440 226 R N -0.192 120.289 120.500 -0.032 0.000 2.092 226 R HA -0.045 4.296 4.340 0.001 0.000 0.231 226 R C 2.213 178.518 176.300 0.009 0.000 1.119 226 R CA 1.248 57.346 56.100 -0.005 0.000 0.970 226 R CB -0.192 30.114 30.300 0.010 0.000 0.864 226 R HN 0.193 nan 8.270 nan 0.000 0.440 227 A N 0.869 123.695 122.820 0.010 0.000 1.929 227 A HA -0.102 4.219 4.320 0.001 0.000 0.216 227 A C 2.142 179.735 177.584 0.015 0.000 1.176 227 A CA 0.993 53.045 52.037 0.024 0.000 0.628 227 A CB -0.273 18.750 19.000 0.038 0.000 0.816 227 A HN 0.147 nan 8.150 nan 0.000 0.444 228 M N -0.471 119.129 119.600 -0.001 0.000 2.132 228 M HA -0.138 4.343 4.480 0.001 0.000 0.263 228 M C 1.536 177.834 176.300 -0.003 0.000 1.065 228 M CA 1.538 56.834 55.300 -0.005 0.000 1.122 228 M CB -0.557 32.028 32.600 -0.025 0.000 1.365 228 M HN 0.294 nan 8.290 nan 0.000 0.411 229 D N 0.786 121.183 120.400 -0.005 0.000 2.104 229 D HA -0.131 4.509 4.640 0.001 0.000 0.194 229 D C 1.998 178.302 176.300 0.007 0.000 0.994 229 D CA 1.775 55.774 54.000 -0.002 0.000 0.830 229 D CB -0.253 40.545 40.800 -0.003 0.000 0.959 229 D HN 0.345 nan 8.370 nan 0.000 0.452 230 A N 0.824 123.652 122.820 0.012 0.000 1.940 230 A HA -0.045 4.275 4.320 0.001 0.000 0.219 230 A C 2.172 179.767 177.584 0.019 0.000 1.176 230 A CA 2.067 54.115 52.037 0.018 0.000 0.631 230 A CB -0.451 18.564 19.000 0.025 0.000 0.814 230 A HN 0.245 nan 8.150 nan 0.000 0.446 231 A N -1.680 121.151 122.820 0.018 0.000 2.251 231 A HA 0.429 4.749 4.320 0.001 0.000 0.209 231 A C 1.631 179.224 177.584 0.014 0.000 1.187 231 A CA 1.054 53.103 52.037 0.019 0.000 0.823 231 A CB -0.966 18.047 19.000 0.023 0.000 0.846 231 A HN 1.917 nan 8.150 nan 0.000 0.486 232 G N -0.474 108.332 108.800 0.010 0.000 2.272 232 G HA2 -0.035 3.926 3.960 0.001 0.000 0.280 232 G HA3 -0.035 3.926 3.960 0.001 0.000 0.280 232 G C 0.094 174.995 174.900 0.001 0.000 1.067 232 G CA 0.575 45.678 45.100 0.005 0.000 0.902 232 G HN 1.808 nan 8.290 nan 0.000 0.500 233 V N -3.573 116.340 119.914 -0.002 0.000 2.789 233 V HA 0.856 4.976 4.120 0.001 0.000 0.311 233 V C 0.327 176.413 176.094 -0.013 0.000 1.073 233 V CA -1.907 60.389 62.300 -0.006 0.000 0.921 233 V CB 1.633 33.455 31.823 -0.002 0.000 1.009 233 V HN 0.415 nan 8.190 nan 0.000 0.426 234 R N 3.222 123.712 120.500 -0.017 0.000 2.531 234 R HA 0.375 4.715 4.340 0.001 0.000 0.273 234 R C -1.821 174.461 176.300 -0.031 0.000 1.070 234 R CA -1.490 54.596 56.100 -0.024 0.000 1.112 234 R CB 0.722 31.009 30.300 -0.022 0.000 1.049 234 R HN 0.489 nan 8.270 nan 0.000 0.508 235 P HA -0.247 nan 4.420 nan 0.000 0.216 235 P C 0.536 177.807 177.300 -0.047 0.000 1.154 235 P CA 1.587 64.652 63.100 -0.059 0.000 0.865 235 P CB 0.053 31.711 31.700 -0.071 0.000 0.789 236 D N -0.973 119.405 120.400 -0.036 0.000 2.378 236 D HA -0.167 4.473 4.640 0.001 0.000 0.222 236 D C 1.502 177.790 176.300 -0.020 0.000 0.980 236 D CA 1.004 54.988 54.000 -0.028 0.000 0.907 236 D CB -1.013 39.772 40.800 -0.024 0.000 0.899 236 D HN 0.290 nan 8.370 nan 0.000 0.527 237 Q N -0.502 119.287 119.800 -0.019 0.000 2.408 237 Q HA 0.131 4.471 4.340 0.001 0.000 0.205 237 Q C 0.233 176.230 176.000 -0.005 0.000 0.919 237 Q CA -0.138 55.657 55.803 -0.013 0.000 0.932 237 Q CB 0.684 29.414 28.738 -0.013 0.000 1.058 237 Q HN 0.299 nan 8.270 nan 0.000 0.517 238 I N 2.219 122.786 120.570 -0.007 0.000 2.517 238 I HA -0.072 4.099 4.170 0.001 0.000 0.285 238 I C 0.616 176.745 176.117 0.020 0.000 1.106 238 I CA 0.574 61.879 61.300 0.009 0.000 1.402 238 I CB 0.665 38.664 38.000 -0.002 0.000 1.399 238 I HN 0.131 nan 8.210 nan 0.000 0.535 239 D N 5.105 125.524 120.400 0.032 0.000 2.277 239 D HA 0.068 4.709 4.640 0.001 0.000 0.209 239 D C 0.296 176.629 176.300 0.055 0.000 0.970 239 D CA 1.029 55.050 54.000 0.034 0.000 0.874 239 D CB 0.933 41.750 40.800 0.028 0.000 0.982 239 D HN 0.229 nan 8.370 nan 0.000 0.504 240 V N 1.018 120.980 119.914 0.079 0.000 2.686 240 V HA 0.323 4.444 4.120 0.001 0.000 0.306 240 V C -1.148 175.058 176.094 0.187 0.000 1.065 240 V CA -1.021 61.340 62.300 0.103 0.000 0.894 240 V CB 2.774 34.638 31.823 0.067 0.000 1.004 240 V HN -0.018 nan 8.190 nan 0.000 0.424 241 F N 4.850 124.804 119.950 0.006 0.000 2.427 241 F HA 0.713 5.241 4.527 0.001 0.000 0.348 241 F C -0.530 175.276 175.800 0.010 0.000 1.125 241 F CA -0.677 57.328 58.000 0.008 0.000 0.989 241 F CB 1.574 40.573 39.000 -0.001 0.000 1.165 241 F HN 0.282 nan 8.300 nan 0.000 0.442 242 V N 7.929 127.672 119.914 -0.285 0.000 2.235 242 V HA 0.300 4.421 4.120 0.001 0.000 0.266 242 V C -2.218 173.589 176.094 -0.479 0.000 1.055 242 V CA -1.537 60.544 62.300 -0.365 0.000 0.844 242 V CB 0.219 31.966 31.823 -0.126 0.000 1.097 242 V HN 0.562 nan 8.190 nan 0.000 0.453 243 P HA 0.183 nan 4.420 nan 0.000 0.276 243 P C -0.300 176.869 177.300 -0.219 0.000 1.252 243 P CA -0.369 62.487 63.100 -0.406 0.000 0.802 243 P CB 0.700 32.151 31.700 -0.414 0.000 1.035 244 H N 1.592 120.493 119.070 -0.281 0.000 3.034 244 H HA -0.037 4.519 4.556 0.000 0.000 0.324 244 H C 0.330 175.475 175.328 -0.305 0.000 1.015 244 H CA 0.779 56.593 56.048 -0.389 0.000 1.429 244 H CB 0.156 29.496 29.762 -0.703 0.000 1.429 244 H HN 0.147 nan 8.280 nan 0.000 0.585 245 Q N 4.859 124.288 119.800 -0.618 0.000 3.254 245 Q HA 0.168 4.509 4.340 0.001 0.000 0.315 245 Q C 0.947 176.545 176.000 -0.670 0.000 1.405 245 Q CA 0.456 55.966 55.803 -0.488 0.000 0.966 245 Q CB 0.226 28.821 28.738 -0.239 0.000 1.706 245 Q HN 0.789 nan 8.270 nan 0.000 0.525 246 A N 1.401 123.708 122.820 -0.855 0.000 1.898 246 A HA -0.022 4.299 4.320 0.001 0.000 0.214 246 A C 0.941 178.424 177.584 -0.169 0.000 1.183 246 A CA 0.852 52.618 52.037 -0.452 0.000 0.622 246 A CB 0.379 19.317 19.000 -0.103 0.000 0.824 246 A HN 0.512 nan 8.150 nan 0.000 0.444 247 N N -1.997 116.624 118.700 -0.133 0.000 2.635 247 N HA 0.084 4.824 4.740 0.001 0.000 0.260 247 N C -0.088 175.362 175.510 -0.100 0.000 1.078 247 N CA 0.230 53.233 53.050 -0.080 0.000 1.012 247 N CB 1.157 39.631 38.487 -0.021 0.000 1.677 247 N HN -0.048 nan 8.380 nan 0.000 0.514 248 S N 1.836 117.474 115.700 -0.102 0.000 2.382 248 S HA -0.065 4.405 4.470 0.001 0.000 0.228 248 S C 1.666 176.210 174.600 -0.094 0.000 1.027 248 S CA 1.006 59.140 58.200 -0.110 0.000 0.991 248 S CB 0.074 63.186 63.200 -0.146 0.000 0.823 248 S HN 0.520 nan 8.310 nan 0.000 0.469 249 R N 1.091 121.551 120.500 -0.067 0.000 2.062 249 R HA 0.151 4.492 4.340 0.001 0.000 0.229 249 R C 2.176 178.417 176.300 -0.099 0.000 1.128 249 R CA 0.808 56.905 56.100 -0.006 0.000 0.960 249 R CB -1.251 29.128 30.300 0.132 0.000 0.855 249 R HN 0.441 nan 8.270 nan 0.000 0.432 250 I N 1.890 122.256 120.570 -0.341 0.000 2.113 250 I HA -0.345 3.826 4.170 0.001 0.000 0.242 250 I C 1.690 177.624 176.117 -0.304 0.000 1.064 250 I CA 1.510 62.424 61.300 -0.644 0.000 1.320 250 I CB -0.450 37.155 38.000 -0.658 0.000 1.028 250 I HN 0.150 nan 8.210 nan 0.000 0.406 251 N N 0.567 119.176 118.700 -0.151 0.000 2.244 251 N HA -0.156 4.584 4.740 0.001 0.000 0.183 251 N C 1.721 177.239 175.510 0.014 0.000 1.016 251 N CA 1.080 54.109 53.050 -0.035 0.000 0.866 251 N CB -0.224 38.233 38.487 -0.049 0.000 0.980 251 N HN 0.460 nan 8.380 nan 0.000 0.430 252 E N 0.529 120.712 120.200 -0.028 0.000 2.072 252 E HA -0.042 4.308 4.350 0.001 0.000 0.191 252 E C 1.930 178.528 176.600 -0.004 0.000 0.985 252 E CA 0.595 56.993 56.400 -0.003 0.000 0.801 252 E CB -0.029 29.662 29.700 -0.016 0.000 0.750 252 E HN 0.287 nan 8.360 nan 0.000 0.452 253 L N 0.538 121.738 121.223 -0.038 0.000 2.093 253 L HA -0.170 4.171 4.340 0.001 0.000 0.208 253 L C 2.436 179.278 176.870 -0.047 0.000 1.085 253 L CA 0.694 55.514 54.840 -0.033 0.000 0.755 253 L CB -0.348 41.675 42.059 -0.059 0.000 0.904 253 L HN 0.199 nan 8.230 nan 0.000 0.435 254 L N -0.689 120.494 121.223 -0.067 0.000 2.017 254 L HA -0.218 4.122 4.340 0.001 0.000 0.208 254 L C 2.597 179.432 176.870 -0.060 0.000 1.073 254 L CA 1.080 55.891 54.840 -0.049 0.000 0.745 254 L CB -0.408 41.687 42.059 0.059 0.000 0.894 254 L HN 0.061 nan 8.230 nan 0.000 0.432 255 V N 0.105 120.041 119.914 0.036 0.000 2.282 255 V HA -0.375 3.745 4.120 0.001 0.000 0.249 255 V C 2.520 178.570 176.094 -0.074 0.000 1.057 255 V CA 2.243 64.531 62.300 -0.020 0.000 1.032 255 V CB -0.573 31.309 31.823 0.099 0.000 0.645 255 V HN 0.451 nan 8.190 nan 0.000 0.447 256 K N 0.272 120.650 120.400 -0.036 0.000 2.025 256 K HA -0.203 4.117 4.320 0.001 0.000 0.207 256 K C 2.206 178.775 176.600 -0.052 0.000 1.049 256 K CA 1.685 57.951 56.287 -0.034 0.000 0.933 256 K CB -0.344 32.151 32.500 -0.009 0.000 0.714 256 K HN 0.486 nan 8.250 nan 0.000 0.438 257 N N 0.741 119.408 118.700 -0.056 0.000 2.149 257 N HA -0.172 4.568 4.740 0.001 0.000 0.188 257 N C 1.722 177.168 175.510 -0.106 0.000 1.019 257 N CA 1.091 54.103 53.050 -0.063 0.000 0.857 257 N CB -0.008 38.448 38.487 -0.052 0.000 0.997 257 N HN 0.229 nan 8.380 nan 0.000 0.426 258 L N 0.764 121.888 121.223 -0.165 0.000 2.376 258 L HA -0.017 4.323 4.340 0.001 0.000 0.219 258 L C 0.307 177.079 176.870 -0.163 0.000 1.133 258 L CA 0.435 55.145 54.840 -0.217 0.000 0.816 258 L CB -0.154 41.664 42.059 -0.402 0.000 0.933 258 L HN 0.200 nan 8.230 nan 0.000 0.449 259 Q N 0.426 120.154 119.800 -0.121 0.000 2.460 259 Q HA -0.190 4.150 4.340 0.001 0.000 0.311 259 Q C -0.339 175.610 176.000 -0.086 0.000 1.396 259 Q CA 0.815 56.567 55.803 -0.085 0.000 0.838 259 Q CB -2.145 26.552 28.738 -0.069 0.000 1.140 259 Q HN 0.465 nan 8.270 nan 0.000 0.415 260 L N -0.127 121.038 121.223 -0.097 0.000 2.469 260 L HA 0.351 4.692 4.340 0.001 0.000 0.253 260 L C 1.379 178.223 176.870 -0.044 0.000 1.143 260 L CA -0.740 54.052 54.840 -0.079 0.000 0.804 260 L CB 0.312 42.314 42.059 -0.095 0.000 1.214 260 L HN 0.075 nan 8.230 nan 0.000 0.476 261 R N 0.795 121.278 120.500 -0.029 0.000 2.640 261 R HA 0.030 4.370 4.340 0.001 0.000 0.270 261 R C -1.828 174.466 176.300 -0.010 0.000 1.024 261 R CA -1.285 54.805 56.100 -0.016 0.000 1.085 261 R CB -0.236 30.059 30.300 -0.009 0.000 0.963 261 R HN 0.310 nan 8.270 nan 0.000 0.426 262 P HA -0.120 nan 4.420 nan 0.000 0.315 262 P C -0.710 176.593 177.300 0.005 0.000 1.496 262 P CA 0.996 64.094 63.100 -0.002 0.000 0.738 262 P CB -0.219 31.480 31.700 -0.003 0.000 1.575 263 A N -2.959 119.873 122.820 0.020 0.000 2.435 263 A HA -0.124 4.196 4.320 0.001 0.000 0.686 263 A C -0.064 177.551 177.584 0.052 0.000 0.138 263 A CA -0.463 51.596 52.037 0.036 0.000 0.024 263 A CB -1.389 17.633 19.000 0.036 0.000 3.974 263 A HN -0.001 nan 8.150 nan 0.000 0.548 264 V N 3.237 123.185 119.914 0.058 0.000 2.488 264 V HA 0.453 4.574 4.120 0.001 0.000 0.277 264 V C 0.581 176.723 176.094 0.079 0.000 1.046 264 V CA -0.106 62.226 62.300 0.054 0.000 0.986 264 V CB 1.396 33.242 31.823 0.039 0.000 0.989 264 V HN 1.111 nan 8.190 nan 0.000 0.475 265 V N 4.674 124.626 119.914 0.063 0.000 2.409 265 V HA 0.564 4.684 4.120 0.001 0.000 0.291 265 V C 0.596 176.678 176.094 -0.019 0.000 1.020 265 V CA -0.834 61.500 62.300 0.057 0.000 0.848 265 V CB 1.571 33.453 31.823 0.098 0.000 0.990 265 V HN 1.015 nan 8.190 nan 0.000 0.430 266 A N 3.793 126.562 122.820 -0.085 0.000 2.566 266 A HA 0.172 4.492 4.320 0.001 0.000 0.245 266 A C 0.678 178.203 177.584 -0.099 0.000 1.056 266 A CA 0.532 52.508 52.037 -0.102 0.000 0.757 266 A CB -0.403 18.501 19.000 -0.158 0.000 0.979 266 A HN 0.932 nan 8.150 nan 0.000 0.508 267 N N 1.039 119.703 118.700 -0.061 0.000 2.451 267 N HA 0.064 4.804 4.740 0.001 0.000 0.271 267 N C 0.513 175.998 175.510 -0.042 0.000 1.410 267 N CA 0.073 53.091 53.050 -0.053 0.000 0.884 267 N CB 0.419 38.890 38.487 -0.026 0.000 1.332 267 N HN 0.642 nan 8.380 nan 0.000 0.498 268 D N 0.211 120.583 120.400 -0.046 0.000 2.265 268 D HA -0.107 4.533 4.640 0.001 0.000 0.208 268 D C 1.681 177.966 176.300 -0.025 0.000 0.977 268 D CA 0.625 54.612 54.000 -0.022 0.000 0.871 268 D CB -0.014 40.767 40.800 -0.031 0.000 0.925 268 D HN 0.531 nan 8.370 nan 0.000 0.485 269 I N 0.259 120.795 120.570 -0.057 0.000 2.399 269 I HA -0.269 3.902 4.170 0.001 0.000 0.254 269 I C 2.058 178.141 176.117 -0.056 0.000 1.146 269 I CA 1.273 62.538 61.300 -0.058 0.000 1.412 269 I CB -0.083 37.863 38.000 -0.091 0.000 1.076 269 I HN 0.121 nan 8.210 nan 0.000 0.432 270 E N -0.187 119.958 120.200 -0.092 0.000 2.110 270 E HA -0.259 4.091 4.350 0.001 0.000 0.193 270 E C 1.355 177.712 176.600 -0.405 0.000 0.988 270 E CA 1.345 57.616 56.400 -0.215 0.000 0.804 270 E CB 0.064 29.609 29.700 -0.258 0.000 0.745 270 E HN 0.615 nan 8.360 nan 0.000 0.458 271 H N -2.041 117.036 119.070 0.012 0.000 3.058 271 H HA 0.224 4.780 4.556 0.001 0.000 0.266 271 H C 0.647 175.973 175.328 -0.002 0.000 1.135 271 H CA 0.477 56.524 56.048 -0.002 0.000 1.174 271 H CB 1.326 31.079 29.762 -0.015 0.000 1.581 271 H HN 0.100 nan 8.280 nan 0.000 0.553 272 T N -1.005 113.596 114.554 0.078 0.000 2.955 272 T HA 0.304 4.654 4.350 0.001 0.000 0.251 272 T C 1.148 175.891 174.700 0.071 0.000 1.002 272 T CA 0.509 62.648 62.100 0.065 0.000 0.970 272 T CB 1.244 70.137 68.868 0.042 0.000 1.091 272 T HN 0.601 nan 8.240 nan 0.000 0.495 273 G N 2.563 111.390 108.800 0.045 0.000 2.645 273 G HA2 -0.246 3.715 3.960 0.001 0.000 0.246 273 G HA3 -0.246 3.715 3.960 0.001 0.000 0.246 273 G C -0.372 174.553 174.900 0.042 0.000 1.322 273 G CA -0.258 44.872 45.100 0.050 0.000 0.898 273 G HN 0.506 nan 8.290 nan 0.000 0.573 274 N N 1.051 119.789 118.700 0.063 0.000 2.437 274 N HA 0.430 5.170 4.740 0.001 0.000 0.243 274 N C 1.210 176.876 175.510 0.260 0.000 1.041 274 N CA 0.560 53.675 53.050 0.108 0.000 0.940 274 N CB 0.630 39.151 38.487 0.056 0.000 1.133 274 N HN 0.998 nan 8.380 nan 0.000 0.506 275 T N 0.352 115.027 114.554 0.201 0.000 3.223 275 T HA 0.151 4.501 4.350 0.001 0.000 0.259 275 T C 1.036 175.841 174.700 0.175 0.000 1.015 275 T CA 0.089 62.302 62.100 0.189 0.000 0.908 275 T CB -0.268 68.673 68.868 0.122 0.000 1.054 275 T HN 0.418 nan 8.240 nan 0.000 0.567 276 S N 1.909 117.772 115.700 0.270 0.000 4.155 276 S HA -0.412 4.058 4.470 0.001 0.000 0.539 276 S C 1.982 176.587 174.600 0.008 0.000 1.841 276 S CA 2.261 60.545 58.200 0.141 0.000 4.215 276 S CB -1.702 61.531 63.200 0.055 0.000 0.531 276 S HN 1.434 nan 8.310 nan 0.000 0.461 277 A N 0.995 123.815 122.820 -0.001 0.000 2.015 277 A HA 0.414 4.734 4.320 0.001 0.000 0.219 277 A C 2.380 179.970 177.584 0.009 0.000 1.163 277 A CA 2.185 54.231 52.037 0.015 0.000 0.646 277 A CB -1.023 18.002 19.000 0.042 0.000 0.806 277 A HN 1.569 nan 8.150 nan 0.000 0.448 278 A N 0.053 122.875 122.820 0.004 0.000 2.169 278 A HA 0.144 4.465 4.320 0.001 0.000 0.212 278 A C 2.294 179.824 177.584 -0.091 0.000 1.153 278 A CA 1.371 53.386 52.037 -0.038 0.000 0.756 278 A CB -0.650 18.360 19.000 0.017 0.000 0.813 278 A HN 0.847 nan 8.150 nan 0.000 0.471 279 S N 0.504 116.184 115.700 -0.034 0.000 2.368 279 S HA -0.159 4.311 4.470 0.001 0.000 0.225 279 S C 1.865 176.391 174.600 -0.124 0.000 1.030 279 S CA 1.480 59.669 58.200 -0.020 0.000 0.999 279 S CB -0.650 62.622 63.200 0.121 0.000 0.844 279 S HN 0.475 nan 8.310 nan 0.000 0.459 280 I N 2.855 123.296 120.570 -0.214 0.000 2.133 280 I HA -0.051 4.119 4.170 0.001 0.000 0.238 280 I C -0.446 175.420 176.117 -0.418 0.000 1.074 280 I CA 1.078 62.197 61.300 -0.300 0.000 1.342 280 I CB -1.224 36.618 38.000 -0.262 0.000 1.053 280 I HN 0.299 nan 8.210 nan 0.000 0.404 281 P HA -0.170 nan 4.420 nan 0.000 0.216 281 P C 2.009 179.179 177.300 -0.217 0.000 1.150 281 P CA 1.600 64.404 63.100 -0.493 0.000 0.837 281 P CB -0.054 31.307 31.700 -0.564 0.000 0.786 282 L N -0.540 120.576 121.223 -0.180 0.000 2.046 282 L HA -0.153 4.188 4.340 0.001 0.000 0.208 282 L C 2.754 179.577 176.870 -0.079 0.000 1.077 282 L CA 1.678 56.464 54.840 -0.090 0.000 0.747 282 L CB -1.123 40.901 42.059 -0.057 0.000 0.896 282 L HN -0.042 nan 8.230 nan 0.000 0.432 283 A N -0.578 122.181 122.820 -0.103 0.000 1.933 283 A HA -0.230 4.090 4.320 0.001 0.000 0.218 283 A C 2.297 179.838 177.584 -0.072 0.000 1.175 283 A CA 1.586 53.570 52.037 -0.088 0.000 0.628 283 A CB -0.417 18.513 19.000 -0.117 0.000 0.814 283 A HN 0.329 nan 8.150 nan 0.000 0.444 284 M N -0.715 118.836 119.600 -0.082 0.000 2.086 284 M HA -0.170 4.310 4.480 0.001 0.000 0.261 284 M C 2.567 178.852 176.300 -0.025 0.000 1.067 284 M CA 1.557 56.830 55.300 -0.044 0.000 1.116 284 M CB -0.389 32.190 32.600 -0.036 0.000 1.348 284 M HN 0.495 nan 8.290 nan 0.000 0.407 285 A N -0.349 122.452 122.820 -0.031 0.000 1.933 285 A HA -0.191 4.130 4.320 0.001 0.000 0.218 285 A C 2.063 179.640 177.584 -0.012 0.000 1.175 285 A CA 1.650 53.678 52.037 -0.015 0.000 0.628 285 A CB -0.713 18.278 19.000 -0.014 0.000 0.814 285 A HN 0.492 nan 8.150 nan 0.000 0.444 286 E N 0.282 120.470 120.200 -0.019 0.000 2.051 286 E HA -0.160 4.190 4.350 0.001 0.000 0.192 286 E C 2.002 178.598 176.600 -0.006 0.000 0.991 286 E CA 1.239 57.633 56.400 -0.011 0.000 0.799 286 E CB -0.270 29.424 29.700 -0.010 0.000 0.748 286 E HN 0.648 nan 8.360 nan 0.000 0.449 287 L N 0.427 121.645 121.223 -0.009 0.000 2.083 287 L HA -0.180 4.161 4.340 0.001 0.000 0.209 287 L C 2.719 179.591 176.870 0.003 0.000 1.083 287 L CA 0.714 55.553 54.840 -0.003 0.000 0.752 287 L CB -0.323 41.733 42.059 -0.005 0.000 0.899 287 L HN 0.152 nan 8.230 nan 0.000 0.433 288 L N -1.051 120.174 121.223 0.003 0.000 2.109 288 L HA -0.148 4.192 4.340 0.001 0.000 0.207 288 L C 2.604 179.477 176.870 0.006 0.000 1.086 288 L CA 1.256 56.100 54.840 0.007 0.000 0.760 288 L CB -0.709 41.356 42.059 0.011 0.000 0.910 288 L HN 0.237 nan 8.230 nan 0.000 0.437 289 T N -1.347 113.208 114.554 0.002 0.000 2.746 289 T HA -0.181 4.169 4.350 0.001 0.000 0.267 289 T C 1.872 176.572 174.700 -0.000 0.000 1.039 289 T CA 1.948 64.048 62.100 0.000 0.000 1.142 289 T CB -0.450 68.415 68.868 -0.004 0.000 0.866 289 T HN 0.527 nan 8.240 nan 0.000 0.444 290 T N -0.958 113.596 114.554 0.001 0.000 3.055 290 T HA 0.295 4.646 4.350 0.001 0.000 0.265 290 T C 1.910 176.612 174.700 0.005 0.000 1.111 290 T CA 0.969 63.071 62.100 0.003 0.000 1.118 290 T CB -0.433 68.439 68.868 0.006 0.000 0.909 290 T HN 0.591 nan 8.240 nan 0.000 0.501 291 G N 0.724 109.528 108.800 0.006 0.000 2.159 291 G HA2 -0.198 3.762 3.960 0.001 0.000 0.256 291 G HA3 -0.198 3.762 3.960 0.001 0.000 0.256 291 G C 1.132 176.038 174.900 0.009 0.000 0.977 291 G CA 0.338 45.443 45.100 0.008 0.000 0.652 291 G HN 1.059 nan 8.290 nan 0.000 0.531 292 A N -0.381 122.445 122.820 0.010 0.000 1.933 292 A HA 0.558 4.878 4.320 0.001 0.000 0.218 292 A C 1.756 179.349 177.584 0.014 0.000 1.175 292 A CA 2.304 54.348 52.037 0.012 0.000 0.628 292 A CB -0.251 18.757 19.000 0.012 0.000 0.814 292 A HN 2.157 nan 8.150 nan 0.000 0.444 293 A N -0.812 122.016 122.820 0.014 0.000 2.320 293 A HA 0.686 5.006 4.320 0.001 0.000 0.334 293 A C -0.255 177.339 177.584 0.016 0.000 1.147 293 A CA -0.656 51.391 52.037 0.017 0.000 0.820 293 A CB 0.819 19.830 19.000 0.018 0.000 1.218 293 A HN 0.334 nan 8.150 nan 0.000 0.482 294 K N 1.094 121.505 120.400 0.018 0.000 2.385 294 K HA 0.546 4.867 4.320 0.001 0.000 0.248 294 K C -2.929 173.684 176.600 0.022 0.000 0.955 294 K CA -1.950 54.347 56.287 0.018 0.000 0.816 294 K CB 1.833 34.342 32.500 0.015 0.000 1.250 294 K HN 0.347 nan 8.250 nan 0.000 0.434 295 P HA -0.038 nan 4.420 nan 0.000 0.265 295 P C 0.545 177.862 177.300 0.028 0.000 1.193 295 P CA 0.954 64.071 63.100 0.028 0.000 0.765 295 P CB 0.558 32.275 31.700 0.028 0.000 0.823 296 G N 1.926 110.746 108.800 0.033 0.000 2.258 296 G HA2 -0.204 3.756 3.960 0.001 0.000 0.233 296 G HA3 -0.204 3.756 3.960 0.001 0.000 0.233 296 G C 0.042 174.957 174.900 0.024 0.000 1.006 296 G CA -0.252 44.866 45.100 0.029 0.000 0.620 296 G HN 0.508 nan 8.290 nan 0.000 0.511 297 D N 0.382 120.797 120.400 0.025 0.000 2.472 297 D HA 0.338 4.979 4.640 0.001 0.000 0.237 297 D C 0.563 176.882 176.300 0.032 0.000 1.141 297 D CA -0.073 53.942 54.000 0.025 0.000 0.875 297 D CB 0.980 41.796 40.800 0.028 0.000 1.192 297 D HN 0.259 nan 8.370 nan 0.000 0.450 298 L N 2.201 123.441 121.223 0.029 0.000 2.325 298 L HA 0.393 4.734 4.340 0.001 0.000 0.284 298 L C -0.313 176.588 176.870 0.051 0.000 1.089 298 L CA -0.083 54.777 54.840 0.034 0.000 0.836 298 L CB 0.161 42.233 42.059 0.021 0.000 1.184 298 L HN 0.382 nan 8.230 nan 0.000 0.444 299 A N 5.216 128.075 122.820 0.065 0.000 2.337 299 A HA 0.667 4.988 4.320 0.001 0.000 0.329 299 A C -1.220 176.432 177.584 0.113 0.000 1.146 299 A CA -0.641 51.451 52.037 0.091 0.000 0.800 299 A CB 1.169 20.219 19.000 0.083 0.000 1.220 299 A HN 0.641 nan 8.150 nan 0.000 0.472 300 L N 3.214 124.539 121.223 0.171 0.000 2.272 300 L HA 0.621 4.961 4.340 0.001 0.000 0.289 300 L C -1.058 175.975 176.870 0.271 0.000 1.032 300 L CA -0.120 54.846 54.840 0.209 0.000 0.810 300 L CB 0.703 42.884 42.059 0.203 0.000 1.205 300 L HN 0.581 nan 8.230 nan 0.000 0.422 301 L N 6.708 128.047 121.223 0.194 0.000 2.296 301 L HA 0.567 4.908 4.340 0.001 0.000 0.286 301 L C -0.639 176.345 176.870 0.189 0.000 1.023 301 L CA -0.504 54.435 54.840 0.165 0.000 0.812 301 L CB 1.441 43.600 42.059 0.165 0.000 1.223 301 L HN 0.534 nan 8.230 nan 0.000 0.421 302 I N 2.477 123.162 120.570 0.193 0.000 2.468 302 I HA 0.378 4.548 4.170 0.001 0.000 0.284 302 I C 0.368 176.605 176.117 0.201 0.000 1.038 302 I CA -0.373 61.063 61.300 0.228 0.000 1.083 302 I CB 1.903 40.097 38.000 0.322 0.000 1.223 302 I HN 0.660 nan 8.210 nan 0.000 0.443 303 G N 5.935 114.837 108.800 0.169 0.000 2.338 303 G HA2 0.591 4.552 3.960 0.001 0.000 0.298 303 G HA3 0.591 4.552 3.960 0.001 0.000 0.298 303 G C -1.218 173.813 174.900 0.219 0.000 1.140 303 G CA -0.171 44.984 45.100 0.092 0.000 0.860 303 G HN 0.611 nan 8.290 nan 0.000 0.470 304 Y N 0.180 120.588 120.300 0.179 0.000 2.571 304 Y HA 0.858 5.409 4.550 0.001 0.000 0.341 304 Y C 0.385 176.471 175.900 0.310 0.000 1.076 304 Y CA -0.901 57.392 58.100 0.323 0.000 1.029 304 Y CB 1.495 40.087 38.460 0.221 0.000 1.308 304 Y HN 1.238 nan 8.280 nan 0.000 0.461 305 G N 0.377 109.559 108.800 0.636 0.000 2.439 305 G HA2 0.480 4.441 3.960 0.001 0.000 0.186 305 G HA3 0.480 4.441 3.960 0.001 0.000 0.186 305 G C -0.928 174.066 174.900 0.157 0.000 1.260 305 G CA -0.281 45.025 45.100 0.344 0.000 1.020 305 G HN 1.360 nan 8.290 nan 0.000 0.470 306 A N -0.608 122.258 122.820 0.075 0.000 2.492 306 A HA 0.563 4.884 4.320 0.001 0.000 0.236 306 A C 2.046 179.626 177.584 -0.008 0.000 1.078 306 A CA 2.546 54.591 52.037 0.014 0.000 0.773 306 A CB -0.470 18.533 19.000 0.005 0.000 1.023 306 A HN 2.908 nan 8.150 nan 0.000 0.504 307 G N -0.848 107.927 108.800 -0.042 0.000 2.284 307 G HA2 -0.182 3.778 3.960 0.001 0.000 0.261 307 G HA3 -0.182 3.778 3.960 0.001 0.000 0.261 307 G C 0.462 175.299 174.900 -0.104 0.000 0.997 307 G CA 0.055 45.125 45.100 -0.050 0.000 0.621 307 G HN 1.834 nan 8.290 nan 0.000 0.534 308 L N -0.145 120.974 121.223 -0.174 0.000 3.423 308 L HA -0.145 4.196 4.340 0.001 0.000 0.671 308 L C -0.039 176.783 176.870 -0.080 0.000 1.083 308 L CA 1.261 55.865 54.840 -0.392 0.000 1.201 308 L CB -1.991 39.668 42.059 -0.667 0.000 1.578 308 L HN 0.610 nan 8.230 nan 0.000 0.839 309 S N 1.915 117.704 115.700 0.148 0.000 2.548 309 S HA 0.885 5.356 4.470 0.001 0.000 0.286 309 S C -0.787 174.123 174.600 0.516 0.000 1.098 309 S CA -0.693 57.670 58.200 0.272 0.000 0.930 309 S CB 2.666 66.005 63.200 0.233 0.000 1.070 309 S HN 0.436 nan 8.310 nan 0.000 0.480 310 Y N -1.021 119.501 120.300 0.370 0.000 2.553 310 Y HA 0.914 5.464 4.550 0.000 0.000 0.347 310 Y C -0.905 174.979 175.900 -0.025 0.000 1.019 310 Y CA -1.513 56.730 58.100 0.238 0.000 1.032 310 Y CB 1.091 39.687 38.460 0.228 0.000 1.284 310 Y HN 0.819 nan 8.280 nan 0.000 0.466 311 A N 1.620 124.490 122.820 0.084 0.000 2.491 311 A HA 0.920 5.240 4.320 0.001 0.000 0.293 311 A C -1.625 175.969 177.584 0.018 0.000 1.047 311 A CA -0.108 51.821 52.037 -0.180 0.000 0.735 311 A CB 0.865 19.464 19.000 -0.668 0.000 1.281 311 A HN 1.868 nan 8.150 nan 0.000 0.398 312 A N 2.268 125.113 122.820 0.041 0.000 2.539 312 A HA 0.940 5.261 4.320 0.001 0.000 0.296 312 A C -0.957 176.659 177.584 0.053 0.000 1.073 312 A CA -0.474 51.612 52.037 0.083 0.000 0.700 312 A CB 1.677 20.746 19.000 0.114 0.000 1.296 312 A HN 1.618 nan 8.150 nan 0.000 0.405 313 Q N 0.336 120.177 119.800 0.069 0.000 2.575 313 Q HA 0.576 4.916 4.340 0.001 0.000 0.290 313 Q C -1.919 174.125 176.000 0.073 0.000 0.963 313 Q CA -0.782 55.054 55.803 0.055 0.000 0.783 313 Q CB 1.286 30.044 28.738 0.033 0.000 1.467 313 Q HN 0.598 nan 8.270 nan 0.000 0.402 314 V N 1.415 121.364 119.914 0.059 0.000 2.407 314 V HA 0.599 4.719 4.120 0.001 0.000 0.278 314 V C 0.418 176.548 176.094 0.059 0.000 1.037 314 V CA -0.447 61.890 62.300 0.062 0.000 0.900 314 V CB 1.084 32.934 31.823 0.045 0.000 0.983 314 V HN 0.633 nan 8.190 nan 0.000 0.459 315 V N 3.099 123.055 119.914 0.069 0.000 3.126 315 V HA 0.704 4.824 4.120 0.001 0.000 0.314 315 V C 0.151 176.282 176.094 0.061 0.000 1.138 315 V CA -0.887 61.453 62.300 0.066 0.000 1.034 315 V CB 2.140 34.012 31.823 0.081 0.000 1.075 315 V HN 0.702 nan 8.190 nan 0.000 0.442 316 R N -0.045 120.490 120.500 0.059 0.000 1.589 316 R HA 0.465 4.806 4.340 0.001 0.000 0.112 316 R C 0.155 176.490 176.300 0.057 0.000 1.790 316 R CA -0.180 55.953 56.100 0.054 0.000 1.885 316 R CB -0.155 30.177 30.300 0.054 0.000 1.244 316 R HN 0.910 nan 8.270 nan 0.000 0.571 317 K N 0.000 120.422 120.400 0.037 0.000 2.780 317 K HA 0.000 4.320 4.320 0.001 0.000 0.191 317 K CA 0.000 56.305 56.287 0.030 0.000 0.838 317 K CB 0.000 32.516 32.500 0.027 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543