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 3fmf_1_B DATA FIRST_RESID -2 DATA SEQUENCE QSHMTILVVT GTGTGVGKTV VCAALASAAR QAGIDVAVCK PVQTGTARGD DATA SEQUENCE DDLAEVGRLA GVTQLAGLAR YPQPMAPAAA AEHAGMALPA RDQIVRLIAD DATA SEQUENCE LDRPGRLTLV EGAGGLLVEL AEPGVTLRDV AVDVAAAALV VVTADLGTLN DATA SEQUENCE HTKLTLEALA AQQVSXAGLV IGSWPDPPGL VAASNRSALA RIAMVRAALP DATA SEQUENCE AGAASLDAGD FAAMSAAAFD RNWVAGLV 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 -2 Q HA 0.000 nan 4.340 nan 0.000 0.214 -2 Q C 0.000 176.010 176.000 0.017 0.000 1.003 -2 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 -2 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 -1 S N -0.642 115.077 115.700 0.031 0.000 2.558 -1 S HA 0.161 4.631 4.470 0.001 0.000 0.217 -1 S C 0.453 174.948 174.600 -0.174 0.000 0.975 -1 S CA 0.331 58.502 58.200 -0.048 0.000 0.912 -1 S CB 0.175 63.351 63.200 -0.039 0.000 0.776 -1 S HN 0.514 nan 8.310 nan 0.000 0.526 0 H N -0.032 119.019 119.070 -0.032 0.000 2.834 0 H HA 0.368 4.925 4.556 0.001 0.000 0.369 0 H C -0.787 174.511 175.328 -0.049 0.000 1.174 0 H CA -0.860 55.160 56.048 -0.046 0.000 1.165 0 H CB 1.602 31.328 29.762 -0.059 0.000 1.820 0 H HN 0.149 nan 8.280 nan 0.000 0.558 1 M N 2.532 122.172 119.600 0.066 0.000 3.742 1 M HA -0.012 4.468 4.480 0.001 0.000 0.197 1 M C 0.768 177.057 176.300 -0.018 0.000 1.417 1 M CA -0.096 55.207 55.300 0.006 0.000 1.653 1 M CB -0.502 32.083 32.600 -0.026 0.000 1.079 1 M HN 0.625 nan 8.290 nan 0.000 0.558 2 T N -1.395 113.162 114.554 0.005 0.000 2.995 2 T HA 0.113 4.464 4.350 0.001 0.000 0.269 2 T C 0.616 175.300 174.700 -0.026 0.000 1.091 2 T CA 0.538 62.623 62.100 -0.025 0.000 1.128 2 T CB -0.208 68.651 68.868 -0.014 0.000 0.891 2 T HN 0.510 nan 8.240 nan 0.000 0.492 3 I N 1.487 122.051 120.570 -0.011 0.000 2.389 3 I HA 0.451 4.622 4.170 0.001 0.000 0.288 3 I C -0.724 175.396 176.117 0.005 0.000 0.999 3 I CA -0.970 60.327 61.300 -0.005 0.000 1.129 3 I CB 2.013 40.015 38.000 0.003 0.000 1.288 3 I HN 0.068 nan 8.210 nan 0.000 0.444 4 L N 7.056 128.284 121.223 0.008 0.000 2.325 4 L HA 0.494 4.835 4.340 0.001 0.000 0.281 4 L C -0.101 176.791 176.870 0.037 0.000 1.004 4 L CA -1.033 53.826 54.840 0.032 0.000 0.823 4 L CB 2.096 44.182 42.059 0.045 0.000 1.236 4 L HN 0.421 nan 8.230 nan 0.000 0.415 5 V N 2.529 122.469 119.914 0.042 0.000 2.649 5 V HA 0.435 4.556 4.120 0.001 0.000 0.292 5 V C -0.133 175.995 176.094 0.057 0.000 1.055 5 V CA -0.389 61.937 62.300 0.043 0.000 1.023 5 V CB 1.597 33.442 31.823 0.036 0.000 0.992 5 V HN 0.420 nan 8.190 nan 0.000 0.480 6 V N 4.983 124.931 119.914 0.056 0.000 2.326 6 V HA 0.490 4.611 4.120 0.001 0.000 0.281 6 V C 0.382 176.511 176.094 0.057 0.000 1.015 6 V CA 0.225 62.566 62.300 0.070 0.000 0.823 6 V CB 0.865 32.734 31.823 0.076 0.000 1.009 6 V HN 1.203 nan 8.190 nan 0.000 0.436 7 T N 3.324 117.911 114.554 0.055 0.000 2.919 7 T HA 0.875 5.226 4.350 0.001 0.000 0.282 7 T C 0.090 174.816 174.700 0.043 0.000 1.020 7 T CA 0.112 62.237 62.100 0.042 0.000 0.994 7 T CB 1.900 70.788 68.868 0.034 0.000 1.180 7 T HN 0.845 nan 8.240 nan 0.000 0.566 8 G N -0.324 108.493 108.800 0.029 0.000 2.680 8 G HA2 0.466 4.426 3.960 0.001 0.000 0.290 8 G HA3 0.466 4.426 3.960 0.001 0.000 0.290 8 G C 0.820 175.726 174.900 0.009 0.000 1.355 8 G CA 0.081 45.197 45.100 0.027 0.000 0.903 8 G HN 0.792 nan 8.290 nan 0.000 0.474 9 T N -2.664 111.897 114.554 0.011 0.000 3.072 9 T HA 0.438 4.788 4.350 0.001 0.000 0.266 9 T C 1.145 175.781 174.700 -0.108 0.000 1.127 9 T CA 1.172 63.264 62.100 -0.013 0.000 1.107 9 T CB -0.028 68.874 68.868 0.057 0.000 0.910 9 T HN 1.589 nan 8.240 nan 0.000 0.513 10 G N 0.068 108.826 108.800 -0.071 0.000 2.428 10 G HA2 0.466 4.426 3.960 0.001 0.000 0.305 10 G HA3 0.466 4.426 3.960 0.001 0.000 0.305 10 G C -1.285 173.593 174.900 -0.038 0.000 1.260 10 G CA -0.573 44.470 45.100 -0.095 0.000 0.853 10 G HN 0.202 nan 8.290 nan 0.000 0.480 11 T N 0.030 114.564 114.554 -0.033 0.000 2.913 11 T HA 0.492 4.843 4.350 0.001 0.000 0.287 11 T C 1.297 176.000 174.700 0.005 0.000 1.008 11 T CA 1.242 63.336 62.100 -0.010 0.000 1.067 11 T CB 1.080 69.942 68.868 -0.011 0.000 0.996 11 T HN 2.329 nan 8.240 nan 0.000 0.513 12 G N 0.697 109.506 108.800 0.015 0.000 2.221 12 G HA2 -0.249 3.712 3.960 0.001 0.000 0.265 12 G HA3 -0.249 3.712 3.960 0.001 0.000 0.265 12 G C 0.641 175.561 174.900 0.033 0.000 1.041 12 G CA 0.273 45.387 45.100 0.023 0.000 0.807 12 G HN 1.311 nan 8.290 nan 0.000 0.502 13 V N -3.224 116.712 119.914 0.037 0.000 3.647 13 V HA 0.631 4.751 4.120 0.001 0.000 0.279 13 V C 1.758 177.889 176.094 0.061 0.000 1.314 13 V CA 0.951 63.281 62.300 0.049 0.000 1.125 13 V CB 0.042 31.893 31.823 0.048 0.000 0.907 13 V HN 2.217 nan 8.190 nan 0.000 0.434 14 G N 1.081 109.918 108.800 0.060 0.000 2.164 14 G HA2 -0.299 3.661 3.960 0.001 0.000 0.212 14 G HA3 -0.299 3.661 3.960 0.001 0.000 0.212 14 G C 0.619 175.571 174.900 0.087 0.000 1.031 14 G CA 0.533 45.678 45.100 0.076 0.000 0.730 14 G HN 0.581 nan 8.290 nan 0.000 0.501 15 K N -0.418 120.025 120.400 0.072 0.000 2.032 15 K HA -0.101 4.219 4.320 0.001 0.000 0.209 15 K C 2.662 179.314 176.600 0.087 0.000 1.048 15 K CA 2.370 58.703 56.287 0.077 0.000 0.927 15 K CB -0.238 32.296 32.500 0.058 0.000 0.712 15 K HN 0.382 nan 8.250 nan 0.000 0.441 16 T N 0.209 114.806 114.554 0.072 0.000 2.708 16 T HA -0.109 4.242 4.350 0.001 0.000 0.266 16 T C 1.817 176.573 174.700 0.093 0.000 1.037 16 T CA 1.446 63.584 62.100 0.064 0.000 1.146 16 T CB -0.159 68.731 68.868 0.037 0.000 0.865 16 T HN -0.009 nan 8.240 nan 0.000 0.435 17 V N 1.295 121.282 119.914 0.121 0.000 2.515 17 V HA -0.123 3.998 4.120 0.001 0.000 0.250 17 V C 2.650 178.920 176.094 0.294 0.000 1.058 17 V CA 1.058 63.487 62.300 0.214 0.000 1.064 17 V CB -0.735 31.226 31.823 0.230 0.000 0.675 17 V HN 0.307 nan 8.190 nan 0.000 0.461 18 V N -1.023 119.023 119.914 0.219 0.000 2.295 18 V HA -0.317 3.804 4.120 0.001 0.000 0.246 18 V C 2.560 178.799 176.094 0.243 0.000 1.049 18 V CA 2.271 64.721 62.300 0.249 0.000 1.024 18 V CB -0.694 31.250 31.823 0.202 0.000 0.648 18 V HN 0.743 nan 8.190 nan 0.000 0.447 19 C N 0.248 119.648 119.300 0.168 0.000 2.401 19 C HA -0.185 4.275 4.460 0.001 0.000 0.276 19 C C 3.071 178.138 174.990 0.128 0.000 1.233 19 C CA 1.072 60.162 59.018 0.119 0.000 1.753 19 C CB -1.238 26.550 27.740 0.080 0.000 2.029 19 C HN 0.607 nan 8.230 nan 0.000 0.478 20 A N -0.090 122.835 122.820 0.173 0.000 1.898 20 A HA 0.126 4.446 4.320 0.001 0.000 0.216 20 A C 2.417 180.255 177.584 0.424 0.000 1.181 20 A CA 2.154 54.315 52.037 0.207 0.000 0.620 20 A CB -1.046 17.986 19.000 0.053 0.000 0.819 20 A HN 0.782 nan 8.150 nan 0.000 0.442 21 A N -0.776 122.349 122.820 0.507 0.000 1.929 21 A HA 0.070 4.391 4.320 0.001 0.000 0.216 21 A C 2.091 179.780 177.584 0.175 0.000 1.176 21 A CA 1.593 53.846 52.037 0.359 0.000 0.628 21 A CB -0.521 18.649 19.000 0.284 0.000 0.816 21 A HN 0.588 nan 8.150 nan 0.000 0.444 22 L N -0.116 121.122 121.223 0.025 0.000 2.056 22 L HA 0.007 4.348 4.340 0.001 0.000 0.207 22 L C 2.651 179.409 176.870 -0.187 0.000 1.078 22 L CA 2.069 56.674 54.840 -0.392 0.000 0.749 22 L CB -1.000 40.864 42.059 -0.326 0.000 0.901 22 L HN 0.338 nan 8.230 nan 0.000 0.433 23 A N -1.498 121.300 122.820 -0.037 0.000 1.908 23 A HA -0.262 4.059 4.320 0.001 0.000 0.218 23 A C 2.554 180.143 177.584 0.009 0.000 1.181 23 A CA 2.135 54.164 52.037 -0.014 0.000 0.627 23 A CB -1.178 17.836 19.000 0.023 0.000 0.818 23 A HN 0.547 nan 8.150 nan 0.000 0.445 24 S N -0.567 115.181 115.700 0.081 0.000 2.368 24 S HA -0.007 4.464 4.470 0.001 0.000 0.224 24 S C 2.181 176.804 174.600 0.039 0.000 1.029 24 S CA 1.549 59.812 58.200 0.104 0.000 0.988 24 S CB -0.485 62.855 63.200 0.232 0.000 0.838 24 S HN 0.833 nan 8.310 nan 0.000 0.462 25 A N 1.272 124.092 122.820 -0.001 0.000 1.930 25 A HA 0.245 4.566 4.320 0.001 0.000 0.217 25 A C 2.452 180.005 177.584 -0.051 0.000 1.175 25 A CA 1.783 53.811 52.037 -0.016 0.000 0.627 25 A CB -1.324 17.653 19.000 -0.039 0.000 0.815 25 A HN 0.754 nan 8.150 nan 0.000 0.443 26 A N -0.197 122.562 122.820 -0.102 0.000 1.902 26 A HA -0.150 4.171 4.320 0.001 0.000 0.217 26 A C 2.241 179.789 177.584 -0.059 0.000 1.181 26 A CA 1.426 53.403 52.037 -0.101 0.000 0.623 26 A CB -0.483 18.438 19.000 -0.131 0.000 0.818 26 A HN 0.528 nan 8.150 nan 0.000 0.443 27 R N -0.496 119.983 120.500 -0.036 0.000 2.083 27 R HA -0.180 4.161 4.340 0.001 0.000 0.237 27 R C 2.266 178.560 176.300 -0.011 0.000 1.137 27 R CA 1.833 57.922 56.100 -0.018 0.000 0.951 27 R CB -0.366 29.936 30.300 0.002 0.000 0.851 27 R HN 0.688 nan 8.270 nan 0.000 0.434 28 Q N -0.543 119.256 119.800 -0.001 0.000 2.436 28 Q HA 0.015 4.356 4.340 0.001 0.000 0.209 28 Q C 1.380 177.379 176.000 -0.001 0.000 0.965 28 Q CA 0.877 56.684 55.803 0.006 0.000 0.910 28 Q CB 0.321 29.072 28.738 0.021 0.000 0.980 28 Q HN 0.303 nan 8.270 nan 0.000 0.491 29 A N 0.012 122.823 122.820 -0.015 0.000 2.307 29 A HA 0.376 4.697 4.320 0.001 0.000 0.218 29 A C 1.314 178.879 177.584 -0.032 0.000 1.228 29 A CA 0.519 52.543 52.037 -0.022 0.000 0.857 29 A CB -0.117 18.862 19.000 -0.035 0.000 0.897 29 A HN 0.374 nan 8.150 nan 0.000 0.495 30 G N -0.556 108.227 108.800 -0.029 0.000 2.147 30 G HA2 -0.217 3.743 3.960 0.001 0.000 0.244 30 G HA3 -0.217 3.743 3.960 0.001 0.000 0.244 30 G C -0.013 174.859 174.900 -0.046 0.000 1.005 30 G CA 0.384 45.465 45.100 -0.032 0.000 0.713 30 G HN 0.475 nan 8.290 nan 0.000 0.515 31 I N 0.122 120.659 120.570 -0.055 0.000 2.437 31 I HA 0.341 4.512 4.170 0.001 0.000 0.298 31 I C 0.184 176.266 176.117 -0.059 0.000 0.984 31 I CA -0.794 60.463 61.300 -0.071 0.000 1.214 31 I CB 1.369 39.311 38.000 -0.096 0.000 1.365 31 I HN -0.001 nan 8.210 nan 0.000 0.469 32 D N 4.147 124.511 120.400 -0.059 0.000 2.351 32 D HA 0.363 5.004 4.640 0.001 0.000 0.251 32 D C -0.968 175.302 176.300 -0.050 0.000 1.137 32 D CA 0.323 54.295 54.000 -0.048 0.000 0.879 32 D CB 1.064 41.836 40.800 -0.047 0.000 1.181 32 D HN 0.063 nan 8.370 nan 0.000 0.448 33 V N 2.078 121.969 119.914 -0.039 0.000 2.656 33 V HA 0.791 4.911 4.120 0.001 0.000 0.307 33 V C -0.134 175.944 176.094 -0.027 0.000 1.051 33 V CA -0.868 61.409 62.300 -0.038 0.000 0.893 33 V CB 1.619 33.421 31.823 -0.036 0.000 0.999 33 V HN 0.665 nan 8.190 nan 0.000 0.426 34 A N 3.769 126.573 122.820 -0.026 0.000 2.374 34 A HA 0.945 5.265 4.320 0.001 0.000 0.317 34 A C -1.133 176.444 177.584 -0.013 0.000 1.094 34 A CA -0.641 51.385 52.037 -0.018 0.000 0.765 34 A CB 2.001 20.991 19.000 -0.017 0.000 1.268 34 A HN 0.704 nan 8.150 nan 0.000 0.438 35 V N 0.772 120.681 119.914 -0.007 0.000 2.531 35 V HA 0.462 4.583 4.120 0.001 0.000 0.301 35 V C -0.627 175.468 176.094 0.001 0.000 1.034 35 V CA -0.595 61.704 62.300 -0.001 0.000 0.865 35 V CB 1.299 33.123 31.823 0.003 0.000 0.995 35 V HN 1.048 nan 8.190 nan 0.000 0.424 36 C N 5.806 125.109 119.300 0.005 0.000 2.319 36 C HA 0.676 5.137 4.460 0.001 0.000 0.323 36 C C -0.051 174.947 174.990 0.013 0.000 1.277 36 C CA -0.762 58.261 59.018 0.007 0.000 1.517 36 C CB 0.386 28.130 27.740 0.006 0.000 2.206 36 C HN 0.987 nan 8.230 nan 0.000 0.486 37 K N 7.550 127.957 120.400 0.013 0.000 2.540 37 K HA 0.382 4.703 4.320 0.001 0.000 0.218 37 K C -1.724 174.889 176.600 0.021 0.000 1.017 37 K CA -1.413 54.886 56.287 0.019 0.000 1.029 37 K CB 1.119 33.630 32.500 0.020 0.000 1.348 37 K HN 0.459 nan 8.250 nan 0.000 0.508 38 P HA -0.166 nan 4.420 nan 0.000 0.216 38 P C -0.107 177.218 177.300 0.041 0.000 1.153 38 P CA 0.737 63.853 63.100 0.027 0.000 0.858 38 P CB 0.220 31.937 31.700 0.029 0.000 0.789 39 V N -0.238 119.710 119.914 0.057 0.000 2.588 39 V HA 0.409 4.530 4.120 0.001 0.000 0.304 39 V C -0.340 175.810 176.094 0.093 0.000 1.042 39 V CA -0.592 61.766 62.300 0.097 0.000 0.877 39 V CB 1.965 33.863 31.823 0.125 0.000 0.996 39 V HN -0.042 nan 8.190 nan 0.000 0.425 40 Q N 2.608 122.478 119.800 0.116 0.000 2.323 40 Q HA 0.744 5.084 4.340 0.001 0.000 0.271 40 Q C -0.524 175.567 176.000 0.152 0.000 1.048 40 Q CA -0.422 55.436 55.803 0.093 0.000 0.792 40 Q CB 2.434 31.201 28.738 0.047 0.000 1.280 40 Q HN 0.976 nan 8.270 nan 0.000 0.441 41 T N -0.697 113.925 114.554 0.115 0.000 2.883 41 T HA 0.729 5.080 4.350 0.001 0.000 0.284 41 T C 0.662 175.402 174.700 0.066 0.000 1.041 41 T CA -0.118 62.056 62.100 0.124 0.000 1.007 41 T CB 1.444 70.360 68.868 0.080 0.000 1.220 41 T HN 1.175 nan 8.240 nan 0.000 0.552 42 G N 0.434 109.266 108.800 0.054 0.000 2.198 42 G HA2 -0.320 3.640 3.960 0.001 0.000 0.260 42 G HA3 -0.320 3.640 3.960 0.001 0.000 0.260 42 G C 0.866 175.781 174.900 0.024 0.000 1.025 42 G CA 1.387 46.503 45.100 0.026 0.000 0.769 42 G HN 1.600 nan 8.290 nan 0.000 0.507 43 T N -2.409 112.165 114.554 0.033 0.000 2.674 43 T HA 0.132 4.483 4.350 0.001 0.000 0.265 43 T C 2.620 177.327 174.700 0.011 0.000 1.039 43 T CA 2.147 64.258 62.100 0.018 0.000 1.150 43 T CB -0.593 68.282 68.868 0.011 0.000 0.864 43 T HN 1.457 nan 8.240 nan 0.000 0.427 44 A N 2.880 125.709 122.820 0.015 0.000 2.032 44 A HA -0.153 4.168 4.320 0.001 0.000 0.221 44 A C 2.373 179.960 177.584 0.006 0.000 1.165 44 A CA 1.818 53.861 52.037 0.010 0.000 0.645 44 A CB -0.834 18.175 19.000 0.015 0.000 0.807 44 A HN 0.840 nan 8.150 nan 0.000 0.453 45 R N -1.717 118.786 120.500 0.004 0.000 2.356 45 R HA 0.394 4.734 4.340 0.001 0.000 0.234 45 R C 1.066 177.367 176.300 0.002 0.000 0.929 45 R CA 0.907 57.008 56.100 0.002 0.000 1.084 45 R CB -0.352 29.947 30.300 -0.001 0.000 1.105 45 R HN 0.574 nan 8.270 nan 0.000 0.515 46 G N 0.389 109.190 108.800 0.003 0.000 2.612 46 G HA2 -0.220 3.741 3.960 0.001 0.000 0.200 46 G HA3 -0.220 3.741 3.960 0.001 0.000 0.200 46 G C -0.802 174.098 174.900 0.000 0.000 1.053 46 G CA -0.168 44.933 45.100 0.001 0.000 0.707 46 G HN 0.410 nan 8.290 nan 0.000 0.497 47 D N 2.271 122.673 120.400 0.004 0.000 2.426 47 D HA 0.425 5.066 4.640 0.001 0.000 0.261 47 D C -0.523 175.779 176.300 0.003 0.000 1.245 47 D CA 0.698 54.701 54.000 0.005 0.000 0.917 47 D CB 1.294 42.100 40.800 0.011 0.000 1.123 47 D HN 0.319 nan 8.370 nan 0.000 0.508 48 D N 1.846 122.244 120.400 -0.003 0.000 2.408 48 D HA 0.107 4.748 4.640 0.001 0.000 0.261 48 D C 0.163 176.459 176.300 -0.008 0.000 1.190 48 D CA -0.576 53.420 54.000 -0.006 0.000 0.910 48 D CB 0.713 41.507 40.800 -0.011 0.000 1.097 48 D HN -0.069 nan 8.370 nan 0.000 0.522 49 D N 2.473 122.872 120.400 -0.002 0.000 2.178 49 D HA -0.103 4.538 4.640 0.001 0.000 0.201 49 D C 2.043 178.337 176.300 -0.010 0.000 0.980 49 D CA 0.668 54.666 54.000 -0.003 0.000 0.842 49 D CB 0.350 41.156 40.800 0.009 0.000 0.948 49 D HN 0.462 nan 8.370 nan 0.000 0.472 50 L N 0.642 121.860 121.223 -0.009 0.000 2.046 50 L HA -0.126 4.214 4.340 0.001 0.000 0.208 50 L C 2.515 179.372 176.870 -0.022 0.000 1.077 50 L CA 1.087 55.920 54.840 -0.013 0.000 0.747 50 L CB -0.385 41.668 42.059 -0.010 0.000 0.896 50 L HN -0.018 nan 8.230 nan 0.000 0.432 51 A N 0.578 123.384 122.820 -0.023 0.000 1.933 51 A HA -0.246 4.074 4.320 0.001 0.000 0.218 51 A C 2.240 179.797 177.584 -0.044 0.000 1.175 51 A CA 1.844 53.863 52.037 -0.030 0.000 0.628 51 A CB -0.521 18.465 19.000 -0.025 0.000 0.814 51 A HN 0.623 nan 8.150 nan 0.000 0.444 52 E N -0.205 119.966 120.200 -0.048 0.000 2.152 52 E HA -0.090 4.261 4.350 0.001 0.000 0.192 52 E C 1.639 178.172 176.600 -0.112 0.000 0.983 52 E CA 1.319 57.673 56.400 -0.077 0.000 0.818 52 E CB -0.414 29.247 29.700 -0.066 0.000 0.758 52 E HN 0.246 nan 8.360 nan 0.000 0.467 53 V N 1.755 121.623 119.914 -0.077 0.000 2.295 53 V HA -0.210 3.911 4.120 0.001 0.000 0.246 53 V C 2.598 178.649 176.094 -0.072 0.000 1.049 53 V CA 2.065 64.320 62.300 -0.073 0.000 1.024 53 V CB -1.142 30.665 31.823 -0.027 0.000 0.648 53 V HN 0.578 nan 8.190 nan 0.000 0.447 54 G N -0.236 108.532 108.800 -0.052 0.000 2.469 54 G HA2 -0.347 3.613 3.960 0.001 0.000 0.219 54 G HA3 -0.347 3.613 3.960 0.001 0.000 0.219 54 G C 1.724 176.591 174.900 -0.056 0.000 1.150 54 G CA 1.223 46.297 45.100 -0.043 0.000 0.763 54 G HN 0.484 nan 8.290 nan 0.000 0.561 55 R N -0.129 120.325 120.500 -0.077 0.000 2.062 55 R HA 0.148 4.489 4.340 0.001 0.000 0.229 55 R C 2.539 178.762 176.300 -0.128 0.000 1.128 55 R CA 0.921 56.971 56.100 -0.084 0.000 0.960 55 R CB -0.352 29.899 30.300 -0.082 0.000 0.855 55 R HN 0.389 nan 8.270 nan 0.000 0.432 56 L N -0.151 120.932 121.223 -0.235 0.000 2.109 56 L HA 0.007 4.348 4.340 0.001 0.000 0.207 56 L C 2.278 179.001 176.870 -0.245 0.000 1.086 56 L CA 1.296 55.864 54.840 -0.454 0.000 0.760 56 L CB -0.138 41.324 42.059 -0.995 0.000 0.910 56 L HN 0.343 nan 8.230 nan 0.000 0.437 57 A N -1.452 121.300 122.820 -0.113 0.000 2.324 57 A HA 0.408 4.729 4.320 0.001 0.000 0.220 57 A C 1.583 179.185 177.584 0.031 0.000 1.209 57 A CA 0.584 52.644 52.037 0.038 0.000 0.918 57 A CB 0.298 19.337 19.000 0.065 0.000 0.959 57 A HN 0.405 nan 8.150 nan 0.000 0.507 58 G N -0.542 108.257 108.800 -0.002 0.000 2.147 58 G HA2 -0.183 3.777 3.960 0.001 0.000 0.244 58 G HA3 -0.183 3.777 3.960 0.001 0.000 0.244 58 G C 0.134 175.033 174.900 -0.001 0.000 1.005 58 G CA 0.204 45.305 45.100 0.001 0.000 0.713 58 G HN 0.815 nan 8.290 nan 0.000 0.515 59 V N 1.207 121.118 119.914 -0.006 0.000 2.488 59 V HA 0.469 4.589 4.120 0.001 0.000 0.277 59 V C 1.709 177.796 176.094 -0.011 0.000 1.046 59 V CA 0.967 63.263 62.300 -0.007 0.000 0.986 59 V CB 1.260 33.079 31.823 -0.006 0.000 0.989 59 V HN 0.711 nan 8.190 nan 0.000 0.475 60 T N 0.906 115.454 114.554 -0.011 0.000 3.014 60 T HA 0.105 4.456 4.350 0.001 0.000 0.250 60 T C 0.660 175.353 174.700 -0.012 0.000 1.060 60 T CA -0.155 61.939 62.100 -0.011 0.000 1.040 60 T CB 0.245 69.107 68.868 -0.010 0.000 0.971 60 T HN 0.473 nan 8.240 nan 0.000 0.497 61 Q N 1.845 121.637 119.800 -0.012 0.000 2.566 61 Q HA 0.495 4.836 4.340 0.001 0.000 0.221 61 Q C -1.020 174.973 176.000 -0.011 0.000 1.195 61 Q CA 0.100 55.896 55.803 -0.012 0.000 0.967 61 Q CB 0.537 29.267 28.738 -0.013 0.000 1.337 61 Q HN 0.574 nan 8.270 nan 0.000 0.553 62 L N 1.304 122.520 121.223 -0.010 0.000 2.343 62 L HA 0.763 5.104 4.340 0.001 0.000 0.278 62 L C -0.420 176.445 176.870 -0.008 0.000 0.996 62 L CA -0.836 53.999 54.840 -0.009 0.000 0.831 62 L CB 1.789 43.841 42.059 -0.011 0.000 1.232 62 L HN 0.361 nan 8.230 nan 0.000 0.413 63 A N 2.465 125.282 122.820 -0.006 0.000 2.371 63 A HA 0.992 5.313 4.320 0.001 0.000 0.311 63 A C -0.235 177.347 177.584 -0.002 0.000 1.068 63 A CA -0.269 51.765 52.037 -0.005 0.000 0.744 63 A CB 1.830 20.827 19.000 -0.004 0.000 1.239 63 A HN 0.743 nan 8.150 nan 0.000 0.435 64 G N -0.540 108.257 108.800 -0.005 0.000 2.608 64 G HA2 0.525 4.486 3.960 0.001 0.000 0.291 64 G HA3 0.525 4.486 3.960 0.001 0.000 0.291 64 G C -0.469 174.426 174.900 -0.008 0.000 1.425 64 G CA -0.449 44.649 45.100 -0.002 0.000 0.787 64 G HN 0.692 nan 8.290 nan 0.000 0.484 65 L N -0.539 120.680 121.223 -0.007 0.000 2.806 65 L HA 0.602 4.943 4.340 0.001 0.000 0.242 65 L C 0.870 177.719 176.870 -0.035 0.000 1.068 65 L CA 0.588 55.421 54.840 -0.012 0.000 0.923 65 L CB 0.882 42.945 42.059 0.006 0.000 1.364 65 L HN 0.743 nan 8.230 nan 0.000 0.511 66 A N 0.710 123.504 122.820 -0.043 0.000 2.517 66 A HA 0.778 5.099 4.320 0.001 0.000 0.297 66 A C -1.138 176.351 177.584 -0.158 0.000 1.050 66 A CA -0.445 51.509 52.037 -0.139 0.000 0.694 66 A CB 1.381 20.331 19.000 -0.083 0.000 1.277 66 A HN 0.102 nan 8.150 nan 0.000 0.400 67 R N 1.261 121.574 120.500 -0.311 0.000 2.502 67 R HA 0.529 4.870 4.340 0.001 0.000 0.300 67 R C -1.931 174.166 176.300 -0.340 0.000 0.984 67 R CA -0.382 55.601 56.100 -0.195 0.000 0.882 67 R CB 1.806 32.040 30.300 -0.110 0.000 1.180 67 R HN 0.690 nan 8.270 nan 0.000 0.444 68 Y N 2.379 122.683 120.300 0.006 0.000 2.377 68 Y HA 0.288 4.839 4.550 0.001 0.000 0.339 68 Y C -1.602 174.299 175.900 0.001 0.000 1.011 68 Y CA -2.407 55.699 58.100 0.009 0.000 1.093 68 Y CB 1.536 40.003 38.460 0.012 0.000 1.201 68 Y HN 0.400 nan 8.280 nan 0.000 0.455 69 P HA -0.166 nan 4.420 nan 0.000 0.213 69 P C -0.092 177.234 177.300 0.044 0.000 1.170 69 P CA 1.386 64.530 63.100 0.073 0.000 0.898 69 P CB 0.262 32.007 31.700 0.074 0.000 0.787 70 Q N 0.424 120.238 119.800 0.023 0.000 2.300 70 Q HA 0.052 4.392 4.340 0.001 0.000 0.280 70 Q C -1.941 174.039 176.000 -0.034 0.000 1.033 70 Q CA -1.133 54.631 55.803 -0.064 0.000 0.903 70 Q CB -0.299 28.322 28.738 -0.195 0.000 1.195 70 Q HN 0.242 nan 8.270 nan 0.000 0.386 71 P HA 0.156 nan 4.420 nan 0.000 0.231 71 P C -0.665 176.611 177.300 -0.039 0.000 1.811 71 P CA 0.378 63.463 63.100 -0.026 0.000 1.051 71 P CB 0.051 31.738 31.700 -0.021 0.000 1.951 72 M N 0.730 120.302 119.600 -0.046 0.000 2.719 72 M HA 0.610 5.090 4.480 0.001 0.000 0.291 72 M C 0.087 176.352 176.300 -0.057 0.000 1.264 72 M CA -1.289 53.976 55.300 -0.059 0.000 0.811 72 M CB 2.148 34.697 32.600 -0.085 0.000 1.756 72 M HN -0.035 nan 8.290 nan 0.000 0.464 73 A N 1.370 124.154 122.820 -0.059 0.000 2.565 73 A HA 0.185 4.506 4.320 0.001 0.000 0.237 73 A C -1.977 175.541 177.584 -0.110 0.000 1.053 73 A CA -0.762 51.236 52.037 -0.064 0.000 0.755 73 A CB -0.839 18.128 19.000 -0.055 0.000 0.980 73 A HN 0.582 nan 8.150 nan 0.000 0.506 74 P HA -0.316 nan 4.420 nan 0.000 0.219 74 P C 1.745 178.870 177.300 -0.291 0.000 1.158 74 P CA 2.827 65.799 63.100 -0.213 0.000 0.895 74 P CB 0.057 31.698 31.700 -0.097 0.000 0.792 75 A N -0.405 122.317 122.820 -0.162 0.000 1.883 75 A HA -0.194 4.127 4.320 0.001 0.000 0.217 75 A C 2.365 179.868 177.584 -0.135 0.000 1.186 75 A CA 2.605 54.562 52.037 -0.132 0.000 0.624 75 A CB -1.627 17.330 19.000 -0.072 0.000 0.822 75 A HN 0.238 nan 8.150 nan 0.000 0.444 76 A N -0.452 122.300 122.820 -0.114 0.000 1.898 76 A HA 0.236 4.557 4.320 0.001 0.000 0.216 76 A C 2.508 180.038 177.584 -0.090 0.000 1.181 76 A CA 1.930 53.921 52.037 -0.076 0.000 0.620 76 A CB -0.992 17.975 19.000 -0.056 0.000 0.819 76 A HN 1.071 nan 8.150 nan 0.000 0.442 77 A N 0.020 122.728 122.820 -0.187 0.000 1.902 77 A HA 0.140 4.461 4.320 0.001 0.000 0.217 77 A C 2.504 179.927 177.584 -0.269 0.000 1.181 77 A CA 2.133 54.042 52.037 -0.215 0.000 0.623 77 A CB -1.026 17.797 19.000 -0.294 0.000 0.818 77 A HN 1.033 nan 8.150 nan 0.000 0.443 78 A N -0.525 121.971 122.820 -0.539 0.000 1.877 78 A HA -0.162 4.159 4.320 0.001 0.000 0.216 78 A C 1.978 179.538 177.584 -0.040 0.000 1.186 78 A CA 2.148 53.996 52.037 -0.315 0.000 0.620 78 A CB -0.507 18.320 19.000 -0.288 0.000 0.822 78 A HN 0.490 nan 8.150 nan 0.000 0.443 79 E N -0.796 119.377 120.200 -0.045 0.000 2.077 79 E HA -0.202 4.149 4.350 0.001 0.000 0.193 79 E C 1.956 178.580 176.600 0.041 0.000 0.989 79 E CA 1.441 57.844 56.400 0.004 0.000 0.800 79 E CB -0.428 29.271 29.700 -0.002 0.000 0.746 79 E HN 0.749 nan 8.360 nan 0.000 0.452 80 H N -0.579 118.476 119.070 -0.025 0.000 2.321 80 H HA -0.022 4.534 4.556 0.001 0.000 0.300 80 H C 1.633 176.978 175.328 0.028 0.000 1.087 80 H CA 1.725 57.773 56.048 0.000 0.000 1.319 80 H CB -0.009 29.751 29.762 -0.003 0.000 1.379 80 H HN 0.231 nan 8.280 nan 0.000 0.501 81 A N 0.006 122.936 122.820 0.184 0.000 2.119 81 A HA 0.103 4.424 4.320 0.001 0.000 0.217 81 A C 1.941 179.567 177.584 0.071 0.000 1.153 81 A CA 1.265 53.397 52.037 0.159 0.000 0.692 81 A CB -0.702 18.468 19.000 0.282 0.000 0.799 81 A HN 0.693 nan 8.150 nan 0.000 0.458 82 G N -1.826 107.004 108.800 0.051 0.000 2.176 82 G HA2 -0.249 3.712 3.960 0.001 0.000 0.252 82 G HA3 -0.249 3.712 3.960 0.001 0.000 0.252 82 G C -0.008 174.929 174.900 0.062 0.000 1.024 82 G CA 0.607 45.726 45.100 0.032 0.000 0.755 82 G HN 0.461 nan 8.290 nan 0.000 0.507 83 M N 0.518 120.189 119.600 0.119 0.000 2.106 83 M HA 0.621 5.102 4.480 0.001 0.000 0.288 83 M C 0.487 176.903 176.300 0.193 0.000 0.941 83 M CA -0.242 55.146 55.300 0.148 0.000 0.934 83 M CB 1.997 34.698 32.600 0.168 0.000 1.551 83 M HN 0.498 nan 8.290 nan 0.000 0.437 84 A N 3.744 126.635 122.820 0.118 0.000 2.475 84 A HA 0.471 4.791 4.320 0.001 0.000 0.239 84 A C 0.047 177.726 177.584 0.159 0.000 1.087 84 A CA -0.145 51.951 52.037 0.099 0.000 0.779 84 A CB 0.283 19.319 19.000 0.059 0.000 1.036 84 A HN 0.876 nan 8.150 nan 0.000 0.506 85 L N 1.003 122.295 121.223 0.115 0.000 2.476 85 L HA 0.249 4.590 4.340 0.001 0.000 0.255 85 L C -1.733 175.200 176.870 0.104 0.000 1.218 85 L CA -1.642 53.283 54.840 0.143 0.000 0.819 85 L CB -0.144 41.953 42.059 0.064 0.000 1.119 85 L HN 0.481 nan 8.230 nan 0.000 0.485 86 P HA 0.081 nan 4.420 nan 0.000 0.271 86 P C -0.929 176.396 177.300 0.042 0.000 1.233 86 P CA -0.325 62.811 63.100 0.059 0.000 0.789 86 P CB 0.430 32.161 31.700 0.052 0.000 0.951 87 A N 1.142 123.981 122.820 0.030 0.000 2.287 87 A HA 0.251 4.572 4.320 0.001 0.000 0.273 87 A C 1.714 179.311 177.584 0.021 0.000 1.091 87 A CA -0.344 51.707 52.037 0.023 0.000 0.817 87 A CB 0.015 19.025 19.000 0.018 0.000 1.069 87 A HN 0.599 nan 8.150 nan 0.000 0.492 88 R N -0.345 120.166 120.500 0.017 0.000 2.094 88 R HA -0.177 4.164 4.340 0.001 0.000 0.239 88 R C 0.838 177.147 176.300 0.013 0.000 1.137 88 R CA 2.308 58.417 56.100 0.015 0.000 0.943 88 R CB -0.293 30.014 30.300 0.012 0.000 0.850 88 R HN 0.832 nan 8.270 nan 0.000 0.433 89 D N 0.026 120.433 120.400 0.012 0.000 2.218 89 D HA -0.171 4.469 4.640 0.001 0.000 0.204 89 D C 1.818 178.124 176.300 0.010 0.000 0.976 89 D CA 0.956 54.961 54.000 0.010 0.000 0.853 89 D CB -0.093 40.712 40.800 0.008 0.000 0.939 89 D HN 0.422 nan 8.370 nan 0.000 0.481 90 Q N -0.092 119.716 119.800 0.012 0.000 2.016 90 Q HA -0.067 4.273 4.340 0.001 0.000 0.200 90 Q C 2.376 178.384 176.000 0.012 0.000 0.978 90 Q CA 0.843 56.653 55.803 0.012 0.000 0.833 90 Q CB 0.065 28.812 28.738 0.015 0.000 0.895 90 Q HN 0.286 nan 8.270 nan 0.000 0.427 91 I N -0.204 120.375 120.570 0.016 0.000 2.179 91 I HA -0.262 3.908 4.170 0.001 0.000 0.242 91 I C 2.205 178.329 176.117 0.013 0.000 1.088 91 I CA 0.817 62.126 61.300 0.016 0.000 1.357 91 I CB -0.342 37.671 38.000 0.020 0.000 1.051 91 I HN 0.098 nan 8.210 nan 0.000 0.409 92 V N 1.035 120.956 119.914 0.012 0.000 2.287 92 V HA -0.282 3.838 4.120 0.001 0.000 0.248 92 V C 2.586 178.685 176.094 0.007 0.000 1.053 92 V CA 1.938 64.244 62.300 0.010 0.000 1.027 92 V CB -0.810 31.019 31.823 0.009 0.000 0.646 92 V HN 0.377 nan 8.190 nan 0.000 0.447 93 R N -0.513 119.991 120.500 0.007 0.000 2.075 93 R HA -0.076 4.265 4.340 0.001 0.000 0.232 93 R C 2.392 178.694 176.300 0.003 0.000 1.126 93 R CA 1.324 57.427 56.100 0.005 0.000 0.963 93 R CB -0.528 29.775 30.300 0.004 0.000 0.858 93 R HN 0.392 nan 8.270 nan 0.000 0.435 94 L N 1.059 122.284 121.223 0.004 0.000 1.997 94 L HA -0.272 4.068 4.340 0.001 0.000 0.216 94 L C 2.204 179.076 176.870 0.002 0.000 1.074 94 L CA 1.880 56.721 54.840 0.003 0.000 0.763 94 L CB -0.288 41.773 42.059 0.005 0.000 0.890 94 L HN 0.250 nan 8.230 nan 0.000 0.434 95 I N -0.218 120.355 120.570 0.004 0.000 2.179 95 I HA -0.267 3.904 4.170 0.001 0.000 0.242 95 I C 2.784 178.902 176.117 0.001 0.000 1.088 95 I CA 1.222 62.525 61.300 0.004 0.000 1.357 95 I CB -0.489 37.516 38.000 0.007 0.000 1.051 95 I HN 0.295 nan 8.210 nan 0.000 0.409 96 A N 0.328 123.150 122.820 0.002 0.000 1.978 96 A HA -0.243 4.077 4.320 0.001 0.000 0.220 96 A C 1.913 179.496 177.584 -0.001 0.000 1.170 96 A CA 2.099 54.137 52.037 0.001 0.000 0.636 96 A CB -0.570 18.432 19.000 0.003 0.000 0.810 96 A HN 0.374 nan 8.150 nan 0.000 0.448 97 D N -0.133 120.266 120.400 -0.002 0.000 2.149 97 D HA -0.054 4.587 4.640 0.001 0.000 0.201 97 D C 1.907 178.204 176.300 -0.006 0.000 0.972 97 D CA 0.703 54.701 54.000 -0.003 0.000 0.835 97 D CB -0.280 40.519 40.800 -0.003 0.000 0.966 97 D HN 0.447 nan 8.370 nan 0.000 0.476 98 L N 0.514 121.734 121.223 -0.006 0.000 2.083 98 L HA -0.126 4.215 4.340 0.001 0.000 0.209 98 L C 0.718 177.581 176.870 -0.012 0.000 1.083 98 L CA 0.421 55.256 54.840 -0.009 0.000 0.752 98 L CB -0.288 41.766 42.059 -0.008 0.000 0.899 98 L HN -0.063 nan 8.230 nan 0.000 0.433 99 D N 0.827 121.221 120.400 -0.010 0.000 2.450 99 D HA 0.081 4.722 4.640 0.001 0.000 0.247 99 D C -0.106 176.185 176.300 -0.015 0.000 1.162 99 D CA 0.593 54.586 54.000 -0.012 0.000 0.879 99 D CB 0.512 41.308 40.800 -0.007 0.000 1.163 99 D HN -0.022 nan 8.370 nan 0.000 0.472 100 R N 3.435 123.922 120.500 -0.022 0.000 2.698 100 R HA 0.371 4.711 4.340 0.001 0.000 0.275 100 R C -2.586 173.693 176.300 -0.035 0.000 1.001 100 R CA -1.936 54.148 56.100 -0.025 0.000 0.896 100 R CB 2.009 32.292 30.300 -0.028 0.000 1.218 100 R HN 0.335 nan 8.270 nan 0.000 0.462 101 P HA 0.058 nan 4.420 nan 0.000 0.268 101 P C 0.537 177.793 177.300 -0.073 0.000 1.204 101 P CA 0.783 63.850 63.100 -0.055 0.000 0.768 101 P CB 0.661 32.337 31.700 -0.041 0.000 0.842 102 G N 1.644 110.377 108.800 -0.111 0.000 2.199 102 G HA2 -0.269 3.692 3.960 0.001 0.000 0.254 102 G HA3 -0.269 3.692 3.960 0.001 0.000 0.254 102 G C 0.271 175.113 174.900 -0.097 0.000 0.982 102 G CA 0.105 45.139 45.100 -0.111 0.000 0.632 102 G HN 0.735 nan 8.290 nan 0.000 0.529 103 R N 0.014 120.463 120.500 -0.085 0.000 2.514 103 R HA 0.731 5.072 4.340 0.001 0.000 0.301 103 R C -0.342 175.912 176.300 -0.077 0.000 0.962 103 R CA -0.934 55.123 56.100 -0.071 0.000 0.882 103 R CB 0.824 31.094 30.300 -0.050 0.000 1.143 103 R HN 0.146 nan 8.270 nan 0.000 0.452 104 L N 4.302 125.477 121.223 -0.080 0.000 2.257 104 L HA 0.383 4.724 4.340 0.001 0.000 0.290 104 L C -0.950 175.886 176.870 -0.056 0.000 1.044 104 L CA -0.186 54.605 54.840 -0.083 0.000 0.810 104 L CB 1.667 43.660 42.059 -0.110 0.000 1.193 104 L HN 0.789 nan 8.230 nan 0.000 0.425 105 T N 6.382 120.911 114.554 -0.042 0.000 2.743 105 T HA 0.441 4.791 4.350 0.001 0.000 0.292 105 T C -0.005 174.685 174.700 -0.016 0.000 0.972 105 T CA -0.304 61.781 62.100 -0.025 0.000 0.967 105 T CB 0.689 69.547 68.868 -0.017 0.000 0.926 105 T HN 0.384 nan 8.240 nan 0.000 0.459 106 L N 3.806 125.023 121.223 -0.009 0.000 2.282 106 L HA 0.582 4.923 4.340 0.001 0.000 0.288 106 L C -0.360 176.519 176.870 0.014 0.000 1.033 106 L CA -1.087 53.757 54.840 0.006 0.000 0.807 106 L CB 1.458 43.522 42.059 0.009 0.000 1.209 106 L HN 0.314 nan 8.230 nan 0.000 0.423 107 V N 2.649 122.576 119.914 0.021 0.000 2.313 107 V HA 0.201 4.322 4.120 0.001 0.000 0.278 107 V C 0.154 176.266 176.094 0.031 0.000 1.017 107 V CA -0.638 61.676 62.300 0.023 0.000 0.823 107 V CB 1.340 33.176 31.823 0.021 0.000 1.010 107 V HN 0.741 nan 8.190 nan 0.000 0.443 108 E N 3.804 124.022 120.200 0.031 0.000 2.223 108 E HA 0.498 4.849 4.350 0.001 0.000 0.282 108 E C 0.627 177.247 176.600 0.032 0.000 1.046 108 E CA -0.240 56.181 56.400 0.035 0.000 0.857 108 E CB 1.132 30.853 29.700 0.035 0.000 1.055 108 E HN 0.809 nan 8.360 nan 0.000 0.409 109 G N 2.639 111.459 108.800 0.032 0.000 2.616 109 G HA2 0.477 4.437 3.960 0.001 0.000 0.268 109 G HA3 0.477 4.437 3.960 0.001 0.000 0.268 109 G C -0.833 174.083 174.900 0.027 0.000 1.213 109 G CA -0.209 44.908 45.100 0.028 0.000 0.926 109 G HN 0.636 nan 8.290 nan 0.000 0.523 110 A N -0.366 122.468 122.820 0.023 0.000 2.271 110 A HA 0.774 5.095 4.320 0.001 0.000 0.317 110 A C 0.948 178.537 177.584 0.009 0.000 1.245 110 A CA 0.689 52.738 52.037 0.021 0.000 0.857 110 A CB 0.162 19.177 19.000 0.026 0.000 1.175 110 A HN 2.572 nan 8.150 nan 0.000 0.512 111 G N 1.983 110.786 108.800 0.006 0.000 2.552 111 G HA2 0.192 4.152 3.960 0.001 0.000 0.265 111 G HA3 0.192 4.152 3.960 0.001 0.000 0.265 111 G C 0.706 175.602 174.900 -0.006 0.000 1.234 111 G CA 0.194 45.291 45.100 -0.005 0.000 0.944 111 G HN 1.947 nan 8.290 nan 0.000 0.568 112 G N -1.840 106.948 108.800 -0.020 0.000 2.543 112 G HA2 0.609 4.570 3.960 0.001 0.000 0.290 112 G HA3 0.609 4.570 3.960 0.001 0.000 0.290 112 G C 1.190 176.083 174.900 -0.010 0.000 1.310 112 G CA 0.366 45.453 45.100 -0.022 0.000 1.025 112 G HN 1.460 nan 8.290 nan 0.000 0.502 113 L N -0.920 120.299 121.223 -0.007 0.000 2.079 113 L HA 0.034 4.375 4.340 0.001 0.000 0.210 113 L C 2.042 178.913 176.870 0.001 0.000 1.081 113 L CA 1.552 56.394 54.840 0.003 0.000 0.752 113 L CB -0.280 41.783 42.059 0.008 0.000 0.896 113 L HN 0.300 nan 8.230 nan 0.000 0.433 114 L N -0.752 120.468 121.223 -0.005 0.000 2.628 114 L HA 0.206 4.547 4.340 0.001 0.000 0.229 114 L C 0.342 177.207 176.870 -0.008 0.000 1.137 114 L CA -0.013 54.824 54.840 -0.005 0.000 0.909 114 L CB -0.634 41.421 42.059 -0.006 0.000 1.137 114 L HN -0.141 nan 8.230 nan 0.000 0.470 115 V N 0.647 120.555 119.914 -0.010 0.000 2.673 115 V HA -0.060 4.061 4.120 0.001 0.000 0.303 115 V C 0.988 177.077 176.094 -0.009 0.000 1.046 115 V CA -0.407 61.886 62.300 -0.013 0.000 1.126 115 V CB 0.655 32.470 31.823 -0.013 0.000 0.934 115 V HN 0.342 nan 8.190 nan 0.000 0.487 116 E N 3.901 124.092 120.200 -0.014 0.000 2.299 116 E HA 0.142 4.492 4.350 0.001 0.000 0.272 116 E C 0.286 176.881 176.600 -0.009 0.000 1.043 116 E CA -0.218 56.175 56.400 -0.012 0.000 0.895 116 E CB 0.548 30.238 29.700 -0.018 0.000 1.011 116 E HN 0.657 nan 8.360 nan 0.000 0.432 117 L N 3.192 124.417 121.223 0.004 0.000 2.500 117 L HA 0.392 4.733 4.340 0.001 0.000 0.219 117 L C 0.716 177.602 176.870 0.026 0.000 1.057 117 L CA 0.126 54.976 54.840 0.017 0.000 0.854 117 L CB 0.339 42.412 42.059 0.023 0.000 1.078 117 L HN 0.502 nan 8.230 nan 0.000 0.480 118 A N -0.671 122.160 122.820 0.019 0.000 2.530 118 A HA 0.610 4.931 4.320 0.001 0.000 0.288 118 A C -1.057 176.536 177.584 0.016 0.000 1.172 118 A CA -0.562 51.490 52.037 0.025 0.000 0.733 118 A CB 1.270 20.286 19.000 0.025 0.000 1.320 118 A HN -0.077 nan 8.150 nan 0.000 0.419 119 E N 1.611 121.822 120.200 0.019 0.000 2.259 119 E HA 0.463 4.814 4.350 0.001 0.000 0.281 119 E C -2.467 174.140 176.600 0.011 0.000 1.037 119 E CA -1.420 54.988 56.400 0.014 0.000 0.854 119 E CB 0.914 30.625 29.700 0.019 0.000 1.051 119 E HN 0.342 nan 8.360 nan 0.000 0.409 120 P HA 0.315 nan 4.420 nan 0.000 0.305 120 P C 0.302 177.604 177.300 0.003 0.000 1.387 120 P CA -0.561 62.541 63.100 0.004 0.000 0.903 120 P CB 1.505 33.208 31.700 0.004 0.000 0.979 121 G N 2.096 110.896 108.800 -0.000 0.000 2.153 121 G HA2 -0.201 3.760 3.960 0.001 0.000 0.252 121 G HA3 -0.201 3.760 3.960 0.001 0.000 0.252 121 G C -0.050 174.851 174.900 0.002 0.000 0.994 121 G CA -0.062 45.038 45.100 -0.001 0.000 0.698 121 G HN 0.511 nan 8.290 nan 0.000 0.521 122 V N 1.905 121.822 119.914 0.004 0.000 2.455 122 V HA 0.593 4.713 4.120 0.001 0.000 0.273 122 V C 1.121 177.219 176.094 0.007 0.000 1.045 122 V CA 0.432 62.736 62.300 0.007 0.000 0.976 122 V CB 0.985 32.814 31.823 0.010 0.000 0.993 122 V HN 0.736 nan 8.190 nan 0.000 0.475 123 T N 2.224 116.783 114.554 0.008 0.000 2.937 123 T HA 0.457 4.808 4.350 0.001 0.000 0.283 123 T C 0.848 175.555 174.700 0.012 0.000 1.012 123 T CA -0.673 61.432 62.100 0.008 0.000 0.997 123 T CB 1.379 70.250 68.868 0.006 0.000 1.136 123 T HN 0.264 nan 8.240 nan 0.000 0.551 124 L N 0.424 121.655 121.223 0.013 0.000 2.127 124 L HA 0.083 4.424 4.340 0.001 0.000 0.211 124 L C 2.866 179.747 176.870 0.017 0.000 1.089 124 L CA 1.751 56.602 54.840 0.017 0.000 0.757 124 L CB -0.889 41.181 42.059 0.019 0.000 0.899 124 L HN 0.845 nan 8.230 nan 0.000 0.434 125 R N -0.605 119.904 120.500 0.015 0.000 2.073 125 R HA -0.173 4.167 4.340 0.001 0.000 0.234 125 R C 1.886 178.195 176.300 0.014 0.000 1.134 125 R CA 1.916 58.025 56.100 0.016 0.000 0.952 125 R CB -0.315 29.993 30.300 0.014 0.000 0.850 125 R HN 0.436 nan 8.270 nan 0.000 0.433 126 D N -0.038 120.369 120.400 0.013 0.000 2.097 126 D HA -0.145 4.495 4.640 0.001 0.000 0.195 126 D C 2.015 178.322 176.300 0.013 0.000 0.989 126 D CA 1.409 55.416 54.000 0.012 0.000 0.827 126 D CB -0.317 40.490 40.800 0.010 0.000 0.966 126 D HN 0.119 nan 8.370 nan 0.000 0.456 127 V N 1.882 121.804 119.914 0.014 0.000 2.282 127 V HA -0.291 3.830 4.120 0.001 0.000 0.249 127 V C 2.638 178.741 176.094 0.015 0.000 1.057 127 V CA 2.017 64.326 62.300 0.015 0.000 1.032 127 V CB -0.911 30.922 31.823 0.016 0.000 0.645 127 V HN 0.196 nan 8.190 nan 0.000 0.447 128 A N -0.313 122.517 122.820 0.017 0.000 1.908 128 A HA -0.174 4.147 4.320 0.001 0.000 0.218 128 A C 2.407 180.001 177.584 0.017 0.000 1.181 128 A CA 2.137 54.185 52.037 0.019 0.000 0.627 128 A CB -0.766 18.247 19.000 0.023 0.000 0.818 128 A HN 0.335 nan 8.150 nan 0.000 0.445 129 V N 0.856 120.779 119.914 0.015 0.000 2.252 129 V HA -0.320 3.801 4.120 0.001 0.000 0.249 129 V C 2.204 178.305 176.094 0.011 0.000 1.056 129 V CA 2.517 64.825 62.300 0.013 0.000 1.022 129 V CB -0.920 30.910 31.823 0.012 0.000 0.641 129 V HN 0.526 nan 8.190 nan 0.000 0.445 130 D N 0.088 120.495 120.400 0.011 0.000 2.178 130 D HA -0.110 4.530 4.640 0.001 0.000 0.201 130 D C 1.794 178.100 176.300 0.009 0.000 0.980 130 D CA 1.710 55.716 54.000 0.009 0.000 0.842 130 D CB -0.193 40.613 40.800 0.009 0.000 0.948 130 D HN 0.572 nan 8.370 nan 0.000 0.472 131 V N -3.454 116.467 119.914 0.010 0.000 3.621 131 V HA 0.593 4.714 4.120 0.001 0.000 0.285 131 V C 1.045 177.145 176.094 0.010 0.000 1.346 131 V CA 0.299 62.604 62.300 0.009 0.000 1.104 131 V CB -0.290 31.539 31.823 0.010 0.000 0.913 131 V HN 0.120 nan 8.190 nan 0.000 0.432 132 A N -0.273 122.553 122.820 0.011 0.000 2.822 132 A HA -0.008 4.313 4.320 0.001 0.000 0.287 132 A C 0.785 178.377 177.584 0.014 0.000 1.479 132 A CA 0.817 52.861 52.037 0.011 0.000 0.779 132 A CB -2.005 17.000 19.000 0.008 0.000 1.022 132 A HN 2.218 nan 8.150 nan 0.000 0.532 133 A N -0.746 122.084 122.820 0.017 0.000 2.286 133 A HA 0.875 5.196 4.320 0.001 0.000 0.286 133 A C 0.785 178.387 177.584 0.029 0.000 1.097 133 A CA 0.458 52.508 52.037 0.021 0.000 0.821 133 A CB 0.516 19.529 19.000 0.022 0.000 1.076 133 A HN 2.263 nan 8.150 nan 0.000 0.490 134 A N 0.014 122.857 122.820 0.038 0.000 2.252 134 A HA 0.742 5.063 4.320 0.001 0.000 0.305 134 A C 0.303 177.924 177.584 0.062 0.000 1.097 134 A CA 0.048 52.117 52.037 0.053 0.000 0.849 134 A CB 0.517 19.560 19.000 0.071 0.000 1.142 134 A HN 2.190 nan 8.150 nan 0.000 0.499 135 A N 0.125 122.987 122.820 0.070 0.000 2.318 135 A HA 0.599 4.920 4.320 0.001 0.000 0.317 135 A C -0.888 176.752 177.584 0.093 0.000 1.159 135 A CA -0.402 51.678 52.037 0.071 0.000 0.799 135 A CB 0.616 19.648 19.000 0.053 0.000 1.194 135 A HN 1.174 nan 8.150 nan 0.000 0.479 136 L N 3.589 124.877 121.223 0.109 0.000 2.289 136 L HA 0.633 4.974 4.340 0.001 0.000 0.285 136 L C -0.758 176.167 176.870 0.092 0.000 1.049 136 L CA -0.085 54.832 54.840 0.128 0.000 0.804 136 L CB 1.654 43.823 42.059 0.184 0.000 1.195 136 L HN 0.403 nan 8.230 nan 0.000 0.428 137 V N 6.136 126.093 119.914 0.071 0.000 2.357 137 V HA 0.366 4.487 4.120 0.001 0.000 0.284 137 V C -0.200 175.924 176.094 0.051 0.000 1.018 137 V CA -0.757 61.575 62.300 0.054 0.000 0.841 137 V CB 1.531 33.378 31.823 0.039 0.000 0.991 137 V HN 0.518 nan 8.190 nan 0.000 0.437 138 V N 6.505 126.454 119.914 0.057 0.000 2.498 138 V HA 0.511 4.631 4.120 0.001 0.000 0.279 138 V C 0.210 176.335 176.094 0.051 0.000 1.048 138 V CA -0.212 62.123 62.300 0.058 0.000 0.967 138 V CB 1.413 33.278 31.823 0.070 0.000 0.988 138 V HN 0.753 nan 8.190 nan 0.000 0.473 139 V N 1.809 121.752 119.914 0.049 0.000 3.074 139 V HA 0.887 5.008 4.120 0.001 0.000 0.314 139 V C 0.082 176.219 176.094 0.072 0.000 1.117 139 V CA -0.328 62.007 62.300 0.059 0.000 1.014 139 V CB 2.057 33.908 31.823 0.048 0.000 1.057 139 V HN 0.896 nan 8.190 nan 0.000 0.438 140 T N -0.214 114.391 114.554 0.085 0.000 2.824 140 T HA 0.724 5.075 4.350 0.001 0.000 0.277 140 T C 0.718 175.484 174.700 0.111 0.000 0.975 140 T CA -0.066 62.091 62.100 0.094 0.000 0.966 140 T CB 1.545 70.463 68.868 0.085 0.000 1.054 140 T HN 1.804 nan 8.240 nan 0.000 0.533 141 A N 0.212 123.114 122.820 0.136 0.000 2.465 141 A HA 0.353 4.674 4.320 0.001 0.000 0.255 141 A C 0.211 177.849 177.584 0.090 0.000 1.274 141 A CA -0.460 51.681 52.037 0.174 0.000 0.920 141 A CB -0.321 18.890 19.000 0.352 0.000 1.033 141 A HN 0.786 nan 8.150 nan 0.000 0.516 142 D N -0.537 119.897 120.400 0.057 0.000 2.354 142 D HA 0.322 4.962 4.640 0.001 0.000 0.247 142 D C 0.042 176.353 176.300 0.017 0.000 1.138 142 D CA -0.355 53.660 54.000 0.025 0.000 0.958 142 D CB 0.781 41.597 40.800 0.026 0.000 1.144 142 D HN 0.153 nan 8.370 nan 0.000 0.458 143 L N 0.769 121.991 121.223 -0.001 0.000 2.601 143 L HA 0.256 4.597 4.340 0.001 0.000 0.277 143 L C 1.354 178.201 176.870 -0.037 0.000 1.219 143 L CA 1.420 56.250 54.840 -0.017 0.000 0.915 143 L CB -0.215 41.832 42.059 -0.019 0.000 1.160 143 L HN 0.700 nan 8.230 nan 0.000 0.494 144 G N 1.908 110.663 108.800 -0.074 0.000 2.253 144 G HA2 -0.318 3.643 3.960 0.001 0.000 0.209 144 G HA3 -0.318 3.643 3.960 0.001 0.000 0.209 144 G C 0.900 175.675 174.900 -0.208 0.000 0.997 144 G CA 0.430 45.422 45.100 -0.180 0.000 0.640 144 G HN 0.764 nan 8.290 nan 0.000 0.496 145 T N 0.680 115.201 114.554 -0.055 0.000 2.867 145 T HA 0.119 4.469 4.350 0.001 0.000 0.268 145 T C 2.550 177.253 174.700 0.005 0.000 1.057 145 T CA 1.769 63.879 62.100 0.017 0.000 1.136 145 T CB -0.233 68.667 68.868 0.053 0.000 0.874 145 T HN 0.401 nan 8.240 nan 0.000 0.466 146 L N 0.983 122.192 121.223 -0.024 0.000 2.027 146 L HA -0.021 4.320 4.340 0.001 0.000 0.206 146 L C 2.690 179.548 176.870 -0.019 0.000 1.074 146 L CA 1.655 56.486 54.840 -0.014 0.000 0.745 146 L CB -0.756 41.293 42.059 -0.017 0.000 0.898 146 L HN 0.315 nan 8.230 nan 0.000 0.433 147 N N -0.004 118.655 118.700 -0.067 0.000 2.043 147 N HA -0.232 4.509 4.740 0.001 0.000 0.193 147 N C 1.882 177.406 175.510 0.023 0.000 1.037 147 N CA 1.792 54.806 53.050 -0.059 0.000 0.851 147 N CB -0.184 38.221 38.487 -0.137 0.000 1.027 147 N HN 0.369 nan 8.380 nan 0.000 0.422 148 H N -1.650 117.426 119.070 0.010 0.000 2.387 148 H HA -0.043 4.513 4.556 0.001 0.000 0.299 148 H C 1.596 176.931 175.328 0.012 0.000 1.090 148 H CA 1.541 57.596 56.048 0.011 0.000 1.332 148 H CB 0.003 29.773 29.762 0.014 0.000 1.386 148 H HN 0.266 nan 8.280 nan 0.000 0.516 149 T N 0.709 115.342 114.554 0.132 0.000 2.737 149 T HA -0.117 4.234 4.350 0.001 0.000 0.265 149 T C 1.800 176.532 174.700 0.053 0.000 1.038 149 T CA 1.189 63.333 62.100 0.074 0.000 1.144 149 T CB -0.055 68.842 68.868 0.047 0.000 0.866 149 T HN 0.334 nan 8.240 nan 0.000 0.434 150 K N 0.561 120.987 120.400 0.043 0.000 2.057 150 K HA -0.004 4.316 4.320 0.001 0.000 0.207 150 K C 2.155 178.777 176.600 0.038 0.000 1.049 150 K CA 0.794 57.100 56.287 0.031 0.000 0.931 150 K CB -0.260 32.251 32.500 0.020 0.000 0.714 150 K HN 0.119 nan 8.250 nan 0.000 0.440 151 L N 1.170 122.426 121.223 0.055 0.000 2.042 151 L HA -0.169 4.172 4.340 0.001 0.000 0.210 151 L C 2.218 179.114 176.870 0.043 0.000 1.076 151 L CA 1.882 56.755 54.840 0.055 0.000 0.749 151 L CB -1.398 40.712 42.059 0.084 0.000 0.893 151 L HN 0.234 nan 8.230 nan 0.000 0.432 152 T N -0.205 114.378 114.554 0.047 0.000 2.737 152 T HA -0.122 4.229 4.350 0.001 0.000 0.265 152 T C 2.100 176.817 174.700 0.029 0.000 1.038 152 T CA 0.882 63.002 62.100 0.033 0.000 1.144 152 T CB -0.161 68.727 68.868 0.034 0.000 0.866 152 T HN 0.198 nan 8.240 nan 0.000 0.434 153 L N 0.648 121.888 121.223 0.029 0.000 2.083 153 L HA -0.084 4.256 4.340 0.001 0.000 0.209 153 L C 2.767 179.650 176.870 0.021 0.000 1.083 153 L CA 1.337 56.192 54.840 0.024 0.000 0.752 153 L CB -0.540 41.532 42.059 0.021 0.000 0.899 153 L HN 0.346 nan 8.230 nan 0.000 0.433 154 E N 0.211 120.424 120.200 0.022 0.000 2.051 154 E HA -0.233 4.117 4.350 0.001 0.000 0.192 154 E C 2.300 178.911 176.600 0.018 0.000 0.991 154 E CA 1.249 57.660 56.400 0.019 0.000 0.799 154 E CB -0.089 29.622 29.700 0.019 0.000 0.748 154 E HN 0.484 nan 8.360 nan 0.000 0.449 155 A N 1.011 123.842 122.820 0.019 0.000 1.933 155 A HA -0.176 4.145 4.320 0.001 0.000 0.218 155 A C 2.161 179.755 177.584 0.017 0.000 1.175 155 A CA 1.039 53.086 52.037 0.017 0.000 0.628 155 A CB -0.607 18.403 19.000 0.016 0.000 0.814 155 A HN 0.150 nan 8.150 nan 0.000 0.444 156 L N -0.864 120.371 121.223 0.020 0.000 1.994 156 L HA -0.215 4.126 4.340 0.001 0.000 0.208 156 L C 3.094 179.975 176.870 0.019 0.000 1.071 156 L CA 1.307 56.160 54.840 0.021 0.000 0.745 156 L CB -0.595 41.479 42.059 0.025 0.000 0.892 156 L HN 0.422 nan 8.230 nan 0.000 0.431 157 A N -0.241 122.590 122.820 0.018 0.000 2.019 157 A HA -0.100 4.221 4.320 0.001 0.000 0.219 157 A C 2.442 180.035 177.584 0.014 0.000 1.164 157 A CA 1.454 53.500 52.037 0.016 0.000 0.644 157 A CB -0.612 18.397 19.000 0.015 0.000 0.805 157 A HN 0.428 nan 8.150 nan 0.000 0.449 158 A N -1.519 121.309 122.820 0.013 0.000 2.067 158 A HA -0.079 4.242 4.320 0.001 0.000 0.219 158 A C 1.776 179.367 177.584 0.011 0.000 1.158 158 A CA 1.349 53.393 52.037 0.012 0.000 0.661 158 A CB -0.116 18.890 19.000 0.011 0.000 0.801 158 A HN 0.433 nan 8.150 nan 0.000 0.452 159 Q N -1.318 118.489 119.800 0.012 0.000 2.155 159 Q HA 0.180 4.521 4.340 0.001 0.000 0.220 159 Q C -0.601 175.406 176.000 0.013 0.000 0.819 159 Q CA 0.000 55.810 55.803 0.012 0.000 1.032 159 Q CB 0.741 29.486 28.738 0.012 0.000 1.151 159 Q HN 0.680 nan 8.270 nan 0.000 0.487 160 Q N -0.802 119.006 119.800 0.013 0.000 2.475 160 Q HA -0.151 4.190 4.340 0.001 0.000 0.280 160 Q C -0.175 175.835 176.000 0.017 0.000 1.234 160 Q CA 0.672 56.483 55.803 0.014 0.000 0.873 160 Q CB -2.312 26.433 28.738 0.012 0.000 1.256 160 Q HN 0.295 nan 8.270 nan 0.000 0.475 161 V N -1.245 118.680 119.914 0.019 0.000 2.465 161 V HA 0.645 4.765 4.120 0.001 0.000 0.279 161 V C 0.612 176.724 176.094 0.029 0.000 1.045 161 V CA -0.050 62.264 62.300 0.024 0.000 0.938 161 V CB 1.729 33.567 31.823 0.024 0.000 0.986 161 V HN 0.378 nan 8.190 nan 0.000 0.467 165 G N -1.066 107.768 108.800 0.056 0.000 2.347 165 G HA2 0.402 4.363 3.960 0.001 0.000 0.341 165 G HA3 0.402 4.363 3.960 0.001 0.000 0.341 165 G C -1.215 173.668 174.900 -0.027 0.000 1.287 165 G CA -0.408 44.667 45.100 -0.041 0.000 0.984 165 G HN 0.878 nan 8.290 nan 0.000 0.526 166 L N -0.729 120.449 121.223 -0.075 0.000 2.330 166 L HA 0.845 5.186 4.340 0.001 0.000 0.271 166 L C -0.092 176.733 176.870 -0.075 0.000 1.013 166 L CA -1.321 53.490 54.840 -0.049 0.000 0.816 166 L CB 2.050 44.077 42.059 -0.054 0.000 1.287 166 L HN 0.460 nan 8.230 nan 0.000 0.435 167 V N 2.488 122.384 119.914 -0.030 0.000 2.577 167 V HA 0.377 4.498 4.120 0.001 0.000 0.303 167 V C -0.067 176.008 176.094 -0.031 0.000 1.042 167 V CA -0.451 61.816 62.300 -0.055 0.000 0.872 167 V CB 2.206 34.045 31.823 0.026 0.000 0.998 167 V HN 0.499 nan 8.190 nan 0.000 0.423 168 I N 4.013 124.543 120.570 -0.067 0.000 2.421 168 I HA 0.181 4.352 4.170 0.001 0.000 0.291 168 I C 1.735 177.875 176.117 0.038 0.000 1.089 168 I CA 0.506 61.808 61.300 0.004 0.000 1.354 168 I CB 0.946 38.950 38.000 0.007 0.000 1.413 168 I HN 0.818 nan 8.210 nan 0.000 0.513 169 G N 4.013 112.855 108.800 0.069 0.000 2.422 169 G HA2 -0.165 3.795 3.960 0.001 0.000 0.218 169 G HA3 -0.165 3.795 3.960 0.001 0.000 0.218 169 G C 0.726 175.686 174.900 0.100 0.000 1.146 169 G CA 0.470 45.620 45.100 0.084 0.000 0.769 169 G HN 0.528 nan 8.290 nan 0.000 0.547 170 S N -0.885 114.887 115.700 0.120 0.000 2.736 170 S HA 0.421 4.891 4.470 0.001 0.000 0.285 170 S C -1.631 173.088 174.600 0.199 0.000 1.163 170 S CA -0.854 57.423 58.200 0.128 0.000 1.025 170 S CB 0.499 63.748 63.200 0.082 0.000 1.030 170 S HN 0.304 nan 8.310 nan 0.000 0.486 171 W N 8.678 129.967 121.300 -0.019 0.000 2.329 171 W HA 0.428 5.088 4.660 0.001 0.000 0.312 171 W C -2.806 173.702 176.519 -0.019 0.000 1.054 171 W CA -2.452 54.877 57.345 -0.026 0.000 1.245 171 W CB 1.516 30.949 29.460 -0.044 0.000 1.255 171 W HN 0.480 nan 8.180 nan 0.000 0.436 172 P HA 0.080 nan 4.420 nan 0.000 0.274 172 P C -1.318 175.677 177.300 -0.507 0.000 1.246 172 P CA 0.244 63.075 63.100 -0.448 0.000 0.795 172 P CB 1.540 32.988 31.700 -0.421 0.000 1.006 173 D N 0.545 120.783 120.400 -0.270 0.000 2.788 173 D HA 0.384 5.024 4.640 0.001 0.000 0.247 173 D C -2.126 174.092 176.300 -0.137 0.000 1.236 173 D CA -1.482 52.402 54.000 -0.193 0.000 0.898 173 D CB 0.552 41.290 40.800 -0.103 0.000 1.401 173 D HN 0.215 nan 8.370 nan 0.000 0.549 174 P HA 0.368 nan 4.420 nan 0.000 0.276 174 P C -2.159 174.993 177.300 -0.247 0.000 1.244 174 P CA -1.186 61.822 63.100 -0.152 0.000 0.801 174 P CB 0.544 32.190 31.700 -0.091 0.000 1.006 175 P HA -0.064 nan 4.420 nan 0.000 0.211 175 P C 0.660 177.776 177.300 -0.307 0.000 1.181 175 P CA 1.927 64.721 63.100 -0.510 0.000 0.929 175 P CB -0.612 30.873 31.700 -0.358 0.000 0.789 176 G N -2.486 106.213 108.800 -0.169 0.000 2.612 176 G HA2 -0.181 3.779 3.960 0.001 0.000 0.686 176 G HA3 -0.181 3.779 3.960 0.001 0.000 0.686 176 G C 0.189 175.047 174.900 -0.069 0.000 1.274 176 G CA -0.319 44.716 45.100 -0.108 0.000 0.849 176 G HN 0.359 nan 8.290 nan 0.000 0.595 177 L N 0.121 121.319 121.223 -0.043 0.000 2.017 177 L HA -0.069 4.272 4.340 0.001 0.000 0.208 177 L C 3.020 179.886 176.870 -0.007 0.000 1.073 177 L CA 2.336 57.165 54.840 -0.018 0.000 0.745 177 L CB -0.496 41.554 42.059 -0.016 0.000 0.894 177 L HN 0.567 nan 8.230 nan 0.000 0.432 178 V N -0.171 119.732 119.914 -0.017 0.000 2.307 178 V HA -0.243 3.878 4.120 0.001 0.000 0.245 178 V C 2.731 178.836 176.094 0.019 0.000 1.045 178 V CA 1.625 63.923 62.300 -0.003 0.000 1.024 178 V CB -0.832 30.984 31.823 -0.013 0.000 0.651 178 V HN 0.550 nan 8.190 nan 0.000 0.449 179 A N 0.103 122.915 122.820 -0.013 0.000 1.883 179 A HA -0.170 4.151 4.320 0.001 0.000 0.217 179 A C 2.441 180.144 177.584 0.198 0.000 1.186 179 A CA 2.290 54.340 52.037 0.021 0.000 0.624 179 A CB -0.900 17.947 19.000 -0.255 0.000 0.822 179 A HN 0.576 nan 8.150 nan 0.000 0.444 180 A N -0.646 122.251 122.820 0.128 0.000 1.865 180 A HA -0.172 4.149 4.320 0.001 0.000 0.217 180 A C 2.545 180.223 177.584 0.158 0.000 1.191 180 A CA 2.504 54.669 52.037 0.213 0.000 0.623 180 A CB -1.128 17.934 19.000 0.104 0.000 0.826 180 A HN 0.692 nan 8.150 nan 0.000 0.444 181 S N -0.160 115.594 115.700 0.090 0.000 2.368 181 S HA -0.186 4.285 4.470 0.001 0.000 0.225 181 S C 1.930 176.567 174.600 0.061 0.000 1.030 181 S CA 1.594 59.829 58.200 0.058 0.000 0.999 181 S CB -0.607 62.613 63.200 0.033 0.000 0.844 181 S HN 0.606 nan 8.310 nan 0.000 0.459 182 N N 1.317 120.066 118.700 0.083 0.000 2.223 182 N HA -0.024 4.717 4.740 0.001 0.000 0.185 182 N C 1.871 177.423 175.510 0.071 0.000 1.016 182 N CA 0.717 53.812 53.050 0.075 0.000 0.863 182 N CB -0.506 38.035 38.487 0.091 0.000 0.983 182 N HN 0.456 nan 8.380 nan 0.000 0.429 183 R N 0.741 121.309 120.500 0.114 0.000 2.073 183 R HA -0.084 4.256 4.340 0.001 0.000 0.234 183 R C 2.155 178.424 176.300 -0.051 0.000 1.134 183 R CA 1.768 57.860 56.100 -0.012 0.000 0.952 183 R CB -0.094 30.135 30.300 -0.119 0.000 0.850 183 R HN 0.344 nan 8.270 nan 0.000 0.433 184 S N 0.107 115.798 115.700 -0.014 0.000 2.383 184 S HA -0.055 4.416 4.470 0.001 0.000 0.227 184 S C 2.160 176.746 174.600 -0.023 0.000 1.026 184 S CA 0.867 59.051 58.200 -0.027 0.000 0.981 184 S CB -0.206 62.987 63.200 -0.011 0.000 0.818 184 S HN 0.421 nan 8.310 nan 0.000 0.472 185 A N 2.171 124.987 122.820 -0.007 0.000 1.877 185 A HA 0.075 4.395 4.320 0.001 0.000 0.216 185 A C 2.185 179.759 177.584 -0.016 0.000 1.186 185 A CA 1.315 53.348 52.037 -0.007 0.000 0.620 185 A CB -0.824 18.178 19.000 0.002 0.000 0.822 185 A HN 0.416 nan 8.150 nan 0.000 0.443 186 L N -0.349 120.863 121.223 -0.018 0.000 2.079 186 L HA -0.156 4.184 4.340 0.001 0.000 0.210 186 L C 2.928 179.769 176.870 -0.048 0.000 1.081 186 L CA 1.932 56.755 54.840 -0.029 0.000 0.752 186 L CB -1.428 40.611 42.059 -0.033 0.000 0.896 186 L HN 0.438 nan 8.230 nan 0.000 0.433 187 A N -1.119 121.663 122.820 -0.063 0.000 2.015 187 A HA -0.179 4.142 4.320 0.001 0.000 0.219 187 A C 2.450 180.001 177.584 -0.055 0.000 1.163 187 A CA 1.075 53.067 52.037 -0.076 0.000 0.646 187 A CB -0.381 18.564 19.000 -0.091 0.000 0.806 187 A HN 0.347 nan 8.150 nan 0.000 0.448 188 R N -0.604 119.872 120.500 -0.040 0.000 2.075 188 R HA -0.009 4.332 4.340 0.001 0.000 0.232 188 R C 1.909 178.193 176.300 -0.025 0.000 1.126 188 R CA 1.506 57.589 56.100 -0.029 0.000 0.963 188 R CB -0.400 29.887 30.300 -0.021 0.000 0.858 188 R HN 0.569 nan 8.270 nan 0.000 0.435 189 I N 0.272 120.827 120.570 -0.024 0.000 2.163 189 I HA -0.155 4.016 4.170 0.001 0.000 0.240 189 I C 1.004 177.108 176.117 -0.023 0.000 1.081 189 I CA 0.928 62.217 61.300 -0.018 0.000 1.353 189 I CB 0.011 38.003 38.000 -0.013 0.000 1.054 189 I HN 0.129 nan 8.210 nan 0.000 0.407 190 A N -0.600 122.199 122.820 -0.036 0.000 2.599 190 A HA 0.597 4.918 4.320 0.001 0.000 0.290 190 A C -1.037 176.504 177.584 -0.072 0.000 1.101 190 A CA -0.648 51.362 52.037 -0.044 0.000 0.674 190 A CB 0.801 19.780 19.000 -0.034 0.000 1.277 190 A HN 0.008 nan 8.150 nan 0.000 0.419 191 M N 1.177 120.724 119.600 -0.089 0.000 2.246 191 M HA 0.338 4.818 4.480 0.001 0.000 0.350 191 M C -0.622 175.571 176.300 -0.180 0.000 1.406 191 M CA 0.193 55.410 55.300 -0.139 0.000 1.089 191 M CB 0.388 32.891 32.600 -0.163 0.000 1.782 191 M HN 0.356 nan 8.290 nan 0.000 0.457 192 V N 7.585 127.379 119.914 -0.199 0.000 2.353 192 V HA 0.267 4.388 4.120 0.001 0.000 0.264 192 V C 1.238 177.146 176.094 -0.309 0.000 1.049 192 V CA -0.573 61.588 62.300 -0.232 0.000 0.896 192 V CB 0.610 32.296 31.823 -0.229 0.000 1.025 192 V HN 0.769 nan 8.190 nan 0.000 0.475 193 R N 3.128 123.410 120.500 -0.364 0.000 2.119 193 R HA 0.320 4.660 4.340 0.001 0.000 0.222 193 R C 0.577 176.577 176.300 -0.500 0.000 1.088 193 R CA 0.944 56.756 56.100 -0.479 0.000 0.984 193 R CB -0.050 29.902 30.300 -0.580 0.000 0.884 193 R HN 0.758 nan 8.270 nan 0.000 0.447 194 A N -0.680 121.821 122.820 -0.531 0.000 2.605 194 A HA 0.713 5.034 4.320 0.001 0.000 0.294 194 A C -1.695 175.622 177.584 -0.445 0.000 1.062 194 A CA -0.217 51.416 52.037 -0.672 0.000 0.682 194 A CB 1.455 19.647 19.000 -1.347 0.000 1.278 194 A HN 0.091 nan 8.150 nan 0.000 0.410 195 A N 1.280 123.855 122.820 -0.408 0.000 2.363 195 A HA 0.633 4.954 4.320 0.001 0.000 0.296 195 A C -1.185 176.292 177.584 -0.178 0.000 1.237 195 A CA -0.371 51.479 52.037 -0.312 0.000 0.773 195 A CB 0.202 18.866 19.000 -0.561 0.000 1.153 195 A HN 0.908 nan 8.150 nan 0.000 0.473 196 L N 4.089 125.268 121.223 -0.074 0.000 2.313 196 L HA 0.360 4.701 4.340 0.001 0.000 0.282 196 L C -2.142 174.780 176.870 0.087 0.000 1.092 196 L CA -1.617 53.210 54.840 -0.021 0.000 0.831 196 L CB 0.434 42.500 42.059 0.012 0.000 1.159 196 L HN 0.389 nan 8.230 nan 0.000 0.442 197 P HA 0.021 nan 4.420 nan 0.000 0.264 197 P C -0.631 176.728 177.300 0.099 0.000 1.183 197 P CA -0.159 63.017 63.100 0.126 0.000 0.763 197 P CB 0.468 32.211 31.700 0.073 0.000 0.807 198 A N 3.590 126.460 122.820 0.083 0.000 2.567 198 A HA 0.376 4.697 4.320 0.001 0.000 0.240 198 A C 1.583 179.195 177.584 0.047 0.000 1.053 198 A CA 0.926 52.991 52.037 0.047 0.000 0.755 198 A CB -1.355 17.642 19.000 -0.005 0.000 0.978 198 A HN 0.891 nan 8.150 nan 0.000 0.507 199 G N 0.804 109.639 108.800 0.058 0.000 2.176 199 G HA2 0.019 3.980 3.960 0.001 0.000 0.232 199 G HA3 0.019 3.980 3.960 0.001 0.000 0.232 199 G C 1.169 176.126 174.900 0.095 0.000 0.986 199 G CA 0.959 46.096 45.100 0.062 0.000 0.643 199 G HN 2.000 nan 8.290 nan 0.000 0.522 200 A N 0.474 123.366 122.820 0.119 0.000 2.024 200 A HA 0.368 4.689 4.320 0.001 0.000 0.220 200 A C 2.740 180.507 177.584 0.306 0.000 1.164 200 A CA 2.471 54.618 52.037 0.183 0.000 0.643 200 A CB -0.682 18.400 19.000 0.136 0.000 0.806 200 A HN 1.835 nan 8.150 nan 0.000 0.451 201 A N -0.852 122.097 122.820 0.215 0.000 2.067 201 A HA 0.021 4.342 4.320 0.001 0.000 0.219 201 A C 2.116 179.749 177.584 0.081 0.000 1.158 201 A CA 1.701 53.828 52.037 0.150 0.000 0.661 201 A CB -0.423 18.633 19.000 0.093 0.000 0.801 201 A HN 0.411 nan 8.150 nan 0.000 0.452 202 S N -0.535 115.222 115.700 0.094 0.000 2.556 202 S HA 0.298 4.769 4.470 0.001 0.000 0.216 202 S C 0.420 175.065 174.600 0.076 0.000 0.970 202 S CA -0.376 57.861 58.200 0.061 0.000 0.912 202 S CB -0.250 62.980 63.200 0.049 0.000 0.790 202 S HN 0.460 nan 8.310 nan 0.000 0.504 203 L N 3.062 124.368 121.223 0.137 0.000 2.456 203 L HA 0.179 4.519 4.340 0.001 0.000 0.272 203 L C 0.299 177.237 176.870 0.113 0.000 1.189 203 L CA -0.674 54.258 54.840 0.153 0.000 0.846 203 L CB 0.169 42.384 42.059 0.260 0.000 1.111 203 L HN 0.221 nan 8.230 nan 0.000 0.475 204 D N 1.449 121.901 120.400 0.085 0.000 2.384 204 D HA 0.226 4.866 4.640 0.001 0.000 0.244 204 D C 0.906 177.265 176.300 0.098 0.000 1.251 204 D CA -0.118 53.918 54.000 0.060 0.000 0.961 204 D CB 0.718 41.541 40.800 0.038 0.000 1.116 204 D HN 0.514 nan 8.370 nan 0.000 0.484 205 A N 0.267 123.125 122.820 0.063 0.000 1.972 205 A HA -0.004 4.317 4.320 0.001 0.000 0.219 205 A C 2.087 179.753 177.584 0.136 0.000 1.169 205 A CA 1.808 53.898 52.037 0.089 0.000 0.635 205 A CB -1.428 17.595 19.000 0.038 0.000 0.810 205 A HN 0.660 nan 8.150 nan 0.000 0.446 206 G N -0.426 108.433 108.800 0.097 0.000 2.394 206 G HA2 -0.166 3.794 3.960 0.001 0.000 0.214 206 G HA3 -0.166 3.794 3.960 0.001 0.000 0.214 206 G C 1.154 176.111 174.900 0.095 0.000 1.176 206 G CA 1.068 46.219 45.100 0.084 0.000 0.786 206 G HN 0.434 nan 8.290 nan 0.000 0.533 207 D N -0.028 120.433 120.400 0.103 0.000 2.144 207 D HA -0.076 4.564 4.640 0.001 0.000 0.200 207 D C 1.947 178.316 176.300 0.115 0.000 0.978 207 D CA 0.384 54.439 54.000 0.092 0.000 0.833 207 D CB -0.318 40.535 40.800 0.088 0.000 0.961 207 D HN 0.279 nan 8.370 nan 0.000 0.470 208 F N 1.648 121.619 119.950 0.035 0.000 2.134 208 F HA -0.143 4.384 4.527 0.001 0.000 0.299 208 F C 2.222 178.053 175.800 0.052 0.000 1.097 208 F CA 1.383 59.410 58.000 0.045 0.000 1.264 208 F CB -0.094 38.931 39.000 0.042 0.000 1.001 208 F HN -0.073 nan 8.300 nan 0.000 0.479 209 A N 0.281 123.219 122.820 0.195 0.000 1.902 209 A HA -0.106 4.215 4.320 0.001 0.000 0.217 209 A C 2.404 180.000 177.584 0.020 0.000 1.181 209 A CA 1.841 53.944 52.037 0.109 0.000 0.623 209 A CB -1.543 17.527 19.000 0.115 0.000 0.818 209 A HN 0.479 nan 8.150 nan 0.000 0.443 210 A N -0.776 122.055 122.820 0.017 0.000 1.877 210 A HA -0.147 4.174 4.320 0.001 0.000 0.216 210 A C 2.235 179.797 177.584 -0.037 0.000 1.186 210 A CA 2.049 54.086 52.037 0.000 0.000 0.620 210 A CB -0.576 18.432 19.000 0.012 0.000 0.822 210 A HN 0.517 nan 8.150 nan 0.000 0.443 211 M N 0.490 120.039 119.600 -0.084 0.000 2.082 211 M HA -0.152 4.328 4.480 0.001 0.000 0.258 211 M C 2.093 178.306 176.300 -0.145 0.000 1.069 211 M CA 2.523 57.744 55.300 -0.132 0.000 1.102 211 M CB -1.022 31.459 32.600 -0.199 0.000 1.336 211 M HN 0.396 nan 8.290 nan 0.000 0.404 212 S N 0.939 116.517 115.700 -0.203 0.000 2.368 212 S HA -0.050 4.421 4.470 0.001 0.000 0.225 212 S C 2.075 176.733 174.600 0.096 0.000 1.030 212 S CA 1.334 59.492 58.200 -0.069 0.000 0.999 212 S CB -0.605 62.531 63.200 -0.106 0.000 0.844 212 S HN 0.687 nan 8.310 nan 0.000 0.459 213 A N 1.498 124.346 122.820 0.048 0.000 1.933 213 A HA 0.089 4.410 4.320 0.001 0.000 0.218 213 A C 2.310 179.935 177.584 0.069 0.000 1.175 213 A CA 1.718 53.797 52.037 0.070 0.000 0.628 213 A CB -0.943 18.081 19.000 0.040 0.000 0.814 213 A HN 0.524 nan 8.150 nan 0.000 0.444 214 A N -0.503 122.332 122.820 0.025 0.000 1.968 214 A HA 0.313 4.634 4.320 0.001 0.000 0.217 214 A C 2.407 179.976 177.584 -0.024 0.000 1.169 214 A CA 1.600 53.637 52.037 0.001 0.000 0.638 214 A CB -0.742 18.245 19.000 -0.021 0.000 0.812 214 A HN 0.954 nan 8.150 nan 0.000 0.446 215 A N -1.128 121.667 122.820 -0.041 0.000 1.929 215 A HA 0.305 4.626 4.320 0.001 0.000 0.216 215 A C 0.637 178.036 177.584 -0.308 0.000 1.176 215 A CA 0.484 52.400 52.037 -0.200 0.000 0.628 215 A CB -0.308 18.524 19.000 -0.279 0.000 0.816 215 A HN 0.368 nan 8.150 nan 0.000 0.444 216 F N -0.324 119.620 119.950 -0.010 0.000 2.470 216 F HA 0.324 4.851 4.527 0.001 0.000 0.329 216 F C 0.342 176.175 175.800 0.055 0.000 1.072 216 F CA -1.121 56.901 58.000 0.037 0.000 0.989 216 F CB 0.913 39.993 39.000 0.133 0.000 1.193 216 F HN 0.013 nan 8.300 nan 0.000 0.481 217 D N 2.426 122.988 120.400 0.270 0.000 2.338 217 D HA 0.027 4.668 4.640 0.001 0.000 0.255 217 D C 1.314 177.786 176.300 0.287 0.000 1.237 217 D CA -0.011 54.119 54.000 0.217 0.000 0.883 217 D CB 0.679 41.578 40.800 0.165 0.000 1.087 217 D HN 0.696 nan 8.370 nan 0.000 0.485 218 R N 4.233 124.845 120.500 0.185 0.000 2.127 218 R HA -0.159 4.181 4.340 0.001 0.000 0.238 218 R C 0.996 177.363 176.300 0.111 0.000 1.134 218 R CA 1.107 57.288 56.100 0.134 0.000 0.975 218 R CB 0.022 30.371 30.300 0.082 0.000 0.865 218 R HN 0.366 nan 8.270 nan 0.000 0.447 219 N N 0.015 118.790 118.700 0.125 0.000 2.244 219 N HA -0.182 4.559 4.740 0.001 0.000 0.183 219 N C 1.236 176.832 175.510 0.143 0.000 1.016 219 N CA 1.327 54.441 53.050 0.105 0.000 0.866 219 N CB -0.358 38.185 38.487 0.094 0.000 0.980 219 N HN 0.386 nan 8.380 nan 0.000 0.430 220 W N 2.080 123.402 121.300 0.038 0.000 2.378 220 W HA -0.120 4.541 4.660 0.001 0.000 0.313 220 W C 2.009 178.546 176.519 0.029 0.000 1.197 220 W CA 0.992 58.363 57.345 0.042 0.000 1.304 220 W CB -0.532 28.967 29.460 0.065 0.000 1.148 220 W HN -0.251 nan 8.180 nan 0.000 0.494 221 V N 1.664 121.576 119.914 -0.003 0.000 2.287 221 V HA -0.334 3.786 4.120 0.001 0.000 0.248 221 V C 2.551 178.475 176.094 -0.282 0.000 1.053 221 V CA 2.453 64.587 62.300 -0.277 0.000 1.027 221 V CB -1.943 29.838 31.823 -0.069 0.000 0.646 221 V HN 0.346 nan 8.190 nan 0.000 0.447 222 A N 0.666 123.404 122.820 -0.136 0.000 1.940 222 A HA -0.146 4.175 4.320 0.001 0.000 0.219 222 A C 2.392 179.894 177.584 -0.137 0.000 1.176 222 A CA 2.023 53.991 52.037 -0.114 0.000 0.631 222 A CB -1.255 17.715 19.000 -0.049 0.000 0.814 222 A HN 0.575 nan 8.150 nan 0.000 0.446 223 G N -0.433 108.278 108.800 -0.149 0.000 2.470 223 G HA2 -0.093 3.867 3.960 0.001 0.000 0.220 223 G HA3 -0.093 3.867 3.960 0.001 0.000 0.220 223 G C 1.428 176.259 174.900 -0.115 0.000 1.121 223 G CA 0.861 45.899 45.100 -0.104 0.000 0.766 223 G HN 0.468 nan 8.290 nan 0.000 0.553 224 L N -0.448 120.601 121.223 -0.289 0.000 2.191 224 L HA 0.044 4.384 4.340 0.001 0.000 0.212 224 L C 1.030 177.841 176.870 -0.097 0.000 1.103 224 L CA 0.320 55.004 54.840 -0.260 0.000 0.769 224 L CB -0.311 41.492 42.059 -0.428 0.000 0.908 224 L HN 0.055 nan 8.230 nan 0.000 0.438 225 V N 0.000 119.814 119.914 -0.167 0.000 2.409 225 V HA 0.000 4.121 4.120 0.001 0.000 0.244 225 V CA 0.000 62.116 62.300 -0.306 0.000 1.235 225 V CB 0.000 31.689 31.823 -0.224 0.000 1.184 225 V HN 0.000 nan 8.190 nan 0.000 0.556