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 1unb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTTVPTFSL AELQQGLHQD EFRRCLRDKG LFYLTDCGLT DTELKSAKDL DATA SEQUENCE VIDFFEHGSE AEKRAVTSPV PTMRRGFTGL XXXXXXXXXX TGSYSDYSMC DATA SEQUENCE YSMGTADNLF PSGDFERIWT QYFDRQYTAS RAVAREVLRA TGTEPDGGVE DATA SEQUENCE AFLDCEPLLR FRYFPQXXXX XXXXXXXLRM APHYDLSMVT LIQQTPCANG DATA SEQUENCE FVSLQAEVGG AFTDLPYRPD AVLVFCGAIA TLVTGGQVKA PRHHVAAPRR DATA SEQUENCE DQIAGSSRTS SVFFLRPNAD FTFSVPLARE CGFDVSLDGE TATFQDWIGG DATA SEQUENCE NYVNIRRTSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 D N 2.645 123.055 120.400 0.016 0.000 2.434 2 D HA 0.079 4.719 4.640 0.000 0.000 0.252 2 D C 0.858 177.172 176.300 0.024 0.000 1.185 2 D CA 0.687 54.696 54.000 0.016 0.000 0.886 2 D CB 1.087 41.895 40.800 0.014 0.000 1.148 2 D HN 0.627 nan 8.370 nan 0.000 0.483 3 T N 0.246 114.815 114.554 0.024 0.000 3.278 3 T HA 0.114 4.465 4.350 0.000 0.000 0.251 3 T C 0.559 175.284 174.700 0.041 0.000 1.039 3 T CA -0.556 61.565 62.100 0.034 0.000 0.935 3 T CB -0.433 68.454 68.868 0.031 0.000 1.034 3 T HN 0.202 nan 8.240 nan 0.000 0.575 4 T N 2.643 117.217 114.554 0.034 0.000 2.851 4 T HA 0.336 4.686 4.350 0.000 0.000 0.298 4 T C 0.321 175.055 174.700 0.056 0.000 0.977 4 T CA -0.447 61.674 62.100 0.036 0.000 1.126 4 T CB 1.097 69.973 68.868 0.012 0.000 0.916 4 T HN 0.184 nan 8.240 nan 0.000 0.529 5 V N 7.821 127.783 119.914 0.081 0.000 2.446 5 V HA 0.153 4.273 4.120 0.000 0.000 0.276 5 V C -1.457 174.712 176.094 0.125 0.000 1.030 5 V CA -1.284 61.087 62.300 0.119 0.000 1.033 5 V CB -0.268 31.644 31.823 0.148 0.000 0.993 5 V HN 0.757 nan 8.190 nan 0.000 0.477 6 P HA 0.360 nan 4.420 nan 0.000 0.276 6 P C -0.386 176.897 177.300 -0.028 0.000 1.261 6 P CA -0.326 62.739 63.100 -0.058 0.000 0.800 6 P CB 0.724 32.332 31.700 -0.153 0.000 1.066 7 T N 0.895 115.280 114.554 -0.282 0.000 2.841 7 T HA 0.618 4.969 4.350 0.000 0.000 0.283 7 T C -0.711 173.639 174.700 -0.582 0.000 1.000 7 T CA -0.020 61.971 62.100 -0.182 0.000 0.977 7 T CB 0.323 69.119 68.868 -0.119 0.000 0.979 7 T HN 0.131 nan 8.240 nan 0.000 0.446 8 F N 0.994 120.994 119.950 0.082 0.000 2.551 8 F HA 0.569 5.096 4.527 0.001 0.000 0.316 8 F C 0.706 176.504 175.800 -0.004 0.000 1.089 8 F CA -1.045 56.934 58.000 -0.035 0.000 0.915 8 F CB 1.861 40.764 39.000 -0.161 0.000 1.186 8 F HN 0.445 nan 8.300 nan 0.000 0.456 9 S N 2.907 118.697 115.700 0.151 0.000 2.474 9 S HA 0.178 4.649 4.470 0.000 0.000 0.276 9 S C 0.937 175.570 174.600 0.055 0.000 1.227 9 S CA -0.666 57.586 58.200 0.087 0.000 1.050 9 S CB 0.551 63.791 63.200 0.066 0.000 0.939 9 S HN 0.716 nan 8.310 nan 0.000 0.490 10 L N 6.504 127.743 121.223 0.027 0.000 2.046 10 L HA 0.070 4.411 4.340 0.000 0.000 0.208 10 L C 2.472 179.312 176.870 -0.050 0.000 1.077 10 L CA 2.560 57.381 54.840 -0.032 0.000 0.747 10 L CB -1.282 40.770 42.059 -0.013 0.000 0.896 10 L HN 0.873 nan 8.230 nan 0.000 0.432 11 A N -0.783 122.023 122.820 -0.023 0.000 1.908 11 A HA -0.238 4.082 4.320 0.000 0.000 0.218 11 A C 2.155 179.716 177.584 -0.038 0.000 1.181 11 A CA 1.899 53.918 52.037 -0.031 0.000 0.627 11 A CB -0.625 18.363 19.000 -0.020 0.000 0.818 11 A HN 0.636 nan 8.150 nan 0.000 0.445 12 E N -0.198 119.994 120.200 -0.013 0.000 2.106 12 E HA -0.118 4.232 4.350 0.000 0.000 0.192 12 E C 1.935 178.477 176.600 -0.097 0.000 0.984 12 E CA 1.023 57.407 56.400 -0.027 0.000 0.806 12 E CB -0.291 29.467 29.700 0.095 0.000 0.750 12 E HN 0.631 nan 8.360 nan 0.000 0.458 13 L N 0.837 121.993 121.223 -0.112 0.000 2.046 13 L HA -0.237 4.103 4.340 0.000 0.000 0.208 13 L C 2.498 179.257 176.870 -0.185 0.000 1.077 13 L CA 1.283 55.982 54.840 -0.234 0.000 0.747 13 L CB -0.343 41.431 42.059 -0.475 0.000 0.896 13 L HN 0.144 nan 8.230 nan 0.000 0.432 14 Q N -0.639 119.078 119.800 -0.138 0.000 2.224 14 Q HA -0.181 4.159 4.340 0.000 0.000 0.203 14 Q C 1.814 177.764 176.000 -0.083 0.000 0.970 14 Q CA 0.887 56.631 55.803 -0.098 0.000 0.865 14 Q CB 0.071 28.765 28.738 -0.073 0.000 0.922 14 Q HN 0.432 nan 8.270 nan 0.000 0.445 15 Q N -0.975 118.771 119.800 -0.090 0.000 2.403 15 Q HA 0.077 4.418 4.340 0.000 0.000 0.203 15 Q C 0.872 176.814 176.000 -0.097 0.000 0.932 15 Q CA 0.791 56.545 55.803 -0.083 0.000 0.945 15 Q CB 0.938 29.630 28.738 -0.077 0.000 1.045 15 Q HN 0.534 nan 8.270 nan 0.000 0.511 16 G N 0.531 109.262 108.800 -0.114 0.000 2.141 16 G HA2 -0.243 3.718 3.960 0.000 0.000 0.242 16 G HA3 -0.243 3.718 3.960 0.000 0.000 0.242 16 G C 0.125 174.932 174.900 -0.154 0.000 0.982 16 G CA -0.005 45.029 45.100 -0.110 0.000 0.662 16 G HN 0.282 nan 8.290 nan 0.000 0.527 17 L N -0.162 120.912 121.223 -0.248 0.000 2.453 17 L HA 0.424 4.765 4.340 0.000 0.000 0.261 17 L C 1.432 178.046 176.870 -0.426 0.000 1.179 17 L CA -0.516 54.045 54.840 -0.465 0.000 0.813 17 L CB 0.285 41.878 42.059 -0.776 0.000 1.110 17 L HN 0.416 nan 8.230 nan 0.000 0.466 18 H N 0.366 119.450 119.070 0.023 0.000 2.741 18 H HA -0.203 4.353 4.556 0.000 0.000 0.305 18 H C 1.250 176.608 175.328 0.050 0.000 1.169 18 H CA 0.783 56.876 56.048 0.075 0.000 1.144 18 H CB -1.462 28.406 29.762 0.176 0.000 1.397 18 H HN 0.680 nan 8.280 nan 0.000 0.409 19 Q N 0.037 119.881 119.800 0.074 0.000 2.061 19 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 19 Q C 1.480 177.531 176.000 0.086 0.000 0.984 19 Q CA 1.874 57.715 55.803 0.063 0.000 0.846 19 Q CB 0.126 28.877 28.738 0.022 0.000 0.902 19 Q HN 0.466 nan 8.270 nan 0.000 0.421 20 D N 0.057 120.508 120.400 0.084 0.000 2.123 20 D HA -0.119 4.522 4.640 0.000 0.000 0.200 20 D C 1.733 178.088 176.300 0.091 0.000 0.976 20 D CA 0.972 55.013 54.000 0.068 0.000 0.831 20 D CB 0.001 40.836 40.800 0.059 0.000 0.974 20 D HN 0.205 nan 8.370 nan 0.000 0.469 21 E N 0.202 120.498 120.200 0.159 0.000 2.051 21 E HA -0.139 4.212 4.350 0.000 0.000 0.192 21 E C 1.767 178.494 176.600 0.212 0.000 0.991 21 E CA 0.494 57.029 56.400 0.224 0.000 0.799 21 E CB -0.352 29.549 29.700 0.336 0.000 0.748 21 E HN 0.205 nan 8.360 nan 0.000 0.449 22 F N 1.334 121.204 119.950 -0.134 0.000 2.102 22 F HA -0.103 4.424 4.527 0.000 0.000 0.298 22 F C 2.370 177.995 175.800 -0.292 0.000 1.105 22 F CA 1.613 59.273 58.000 -0.567 0.000 1.239 22 F CB -0.153 38.400 39.000 -0.745 0.000 0.991 22 F HN -0.156 nan 8.300 nan 0.000 0.474 23 R N 0.166 120.560 120.500 -0.177 0.000 2.081 23 R HA -0.144 4.196 4.340 0.000 0.000 0.235 23 R C 2.464 178.671 176.300 -0.155 0.000 1.131 23 R CA 1.561 57.538 56.100 -0.206 0.000 0.960 23 R CB -0.236 30.019 30.300 -0.075 0.000 0.856 23 R HN 0.233 nan 8.270 nan 0.000 0.436 24 R N -0.200 120.261 120.500 -0.065 0.000 2.081 24 R HA -0.153 4.188 4.340 0.000 0.000 0.235 24 R C 2.624 178.910 176.300 -0.024 0.000 1.131 24 R CA 1.431 57.516 56.100 -0.024 0.000 0.960 24 R CB -0.757 29.556 30.300 0.023 0.000 0.856 24 R HN 0.382 nan 8.270 nan 0.000 0.436 25 C N 1.153 120.444 119.300 -0.016 0.000 2.393 25 C HA -0.124 4.337 4.460 0.000 0.000 0.276 25 C C 2.519 177.482 174.990 -0.044 0.000 1.215 25 C CA 0.962 59.999 59.018 0.032 0.000 1.743 25 C CB -1.033 26.806 27.740 0.164 0.000 2.044 25 C HN 0.441 nan 8.230 nan 0.000 0.464 26 L N 0.792 121.874 121.223 -0.234 0.000 2.012 26 L HA -0.149 4.191 4.340 0.000 0.000 0.210 26 L C 3.118 179.945 176.870 -0.072 0.000 1.073 26 L CA 2.144 56.873 54.840 -0.186 0.000 0.748 26 L CB -0.950 40.895 42.059 -0.356 0.000 0.891 26 L HN 0.430 nan 8.230 nan 0.000 0.431 27 R N 0.182 120.638 120.500 -0.075 0.000 2.081 27 R HA -0.166 4.174 4.340 0.000 0.000 0.235 27 R C 1.276 177.571 176.300 -0.010 0.000 1.131 27 R CA 2.046 58.125 56.100 -0.036 0.000 0.960 27 R CB -0.134 30.144 30.300 -0.037 0.000 0.856 27 R HN 0.372 nan 8.270 nan 0.000 0.436 28 D N -0.802 119.599 120.400 0.003 0.000 2.388 28 D HA 0.068 4.708 4.640 0.000 0.000 0.208 28 D C 1.182 177.505 176.300 0.037 0.000 1.035 28 D CA 0.633 54.644 54.000 0.017 0.000 0.875 28 D CB 0.579 41.392 40.800 0.022 0.000 0.984 28 D HN 0.253 nan 8.370 nan 0.000 0.508 29 K N -1.008 119.427 120.400 0.058 0.000 2.494 29 K HA 0.251 4.571 4.320 0.000 0.000 0.201 29 K C 1.063 177.732 176.600 0.115 0.000 1.338 29 K CA 0.636 56.978 56.287 0.092 0.000 0.935 29 K CB 1.473 34.044 32.500 0.118 0.000 1.514 29 K HN -0.020 nan 8.250 nan 0.000 0.490 30 G N 2.700 111.577 108.800 0.129 0.000 2.153 30 G HA2 -0.235 3.725 3.960 0.000 0.000 0.252 30 G HA3 -0.235 3.725 3.960 0.000 0.000 0.252 30 G C -0.105 174.910 174.900 0.190 0.000 0.994 30 G CA 0.917 46.109 45.100 0.152 0.000 0.698 30 G HN 0.315 nan 8.290 nan 0.000 0.521 31 L N -2.859 118.491 121.223 0.213 0.000 2.540 31 L HA 0.988 5.329 4.340 0.000 0.000 0.256 31 L C -0.628 176.357 176.870 0.192 0.000 1.001 31 L CA -1.614 53.246 54.840 0.032 0.000 0.843 31 L CB 1.940 43.969 42.059 -0.049 0.000 1.436 31 L HN 0.721 nan 8.230 nan 0.000 0.410 32 F N -1.381 118.519 119.950 -0.084 0.000 2.769 32 F HA 0.594 5.121 4.527 0.000 0.000 0.313 32 F C -1.840 173.879 175.800 -0.134 0.000 1.146 32 F CA -1.244 56.763 58.000 0.012 0.000 0.934 32 F CB 0.450 39.665 39.000 0.358 0.000 1.283 32 F HN 0.462 nan 8.300 nan 0.000 0.443 33 Y N 1.503 121.900 120.300 0.161 0.000 2.301 33 Y HA 0.653 5.204 4.550 0.001 0.000 0.325 33 Y C -0.363 175.689 175.900 0.253 0.000 1.203 33 Y CA -0.600 57.536 58.100 0.060 0.000 1.255 33 Y CB 1.556 40.003 38.460 -0.022 0.000 1.232 33 Y HN 0.672 nan 8.280 nan 0.000 0.501 34 L N 3.428 124.837 121.223 0.310 0.000 2.372 34 L HA 0.502 4.842 4.340 0.000 0.000 0.274 34 L C -0.136 176.822 176.870 0.146 0.000 0.988 34 L CA -0.307 54.707 54.840 0.289 0.000 0.833 34 L CB 1.256 43.472 42.059 0.263 0.000 1.236 34 L HN 0.776 nan 8.230 nan 0.000 0.410 35 T N -0.515 114.105 114.554 0.109 0.000 2.897 35 T HA 0.490 4.841 4.350 0.000 0.000 0.278 35 T C -0.229 174.490 174.700 0.031 0.000 0.981 35 T CA -0.368 61.758 62.100 0.043 0.000 0.973 35 T CB 1.081 69.956 68.868 0.012 0.000 1.092 35 T HN 0.611 nan 8.240 nan 0.000 0.543 36 D N -0.787 119.616 120.400 0.006 0.000 2.800 36 D HA -0.147 4.493 4.640 0.000 0.000 0.232 36 D C 0.852 177.148 176.300 -0.007 0.000 1.137 36 D CA 0.989 54.988 54.000 -0.002 0.000 0.718 36 D CB -1.900 38.901 40.800 0.002 0.000 1.084 36 D HN 0.918 nan 8.370 nan 0.000 0.432 37 C N -2.869 116.425 119.300 -0.010 0.000 3.255 37 C HA 0.703 5.163 4.460 0.000 0.000 0.282 37 C C 1.785 176.749 174.990 -0.042 0.000 1.441 37 C CA 0.558 59.562 59.018 -0.024 0.000 1.785 37 C CB 0.023 27.754 27.740 -0.015 0.000 2.583 37 C HN 0.836 nan 8.230 nan 0.000 0.615 38 G N 1.493 110.272 108.800 -0.034 0.000 2.143 38 G HA2 -0.212 3.748 3.960 0.000 0.000 0.249 38 G HA3 -0.212 3.748 3.960 0.000 0.000 0.249 38 G C -0.248 174.631 174.900 -0.035 0.000 0.981 38 G CA 0.417 45.494 45.100 -0.038 0.000 0.665 38 G HN 0.667 nan 8.290 nan 0.000 0.528 39 L N 2.563 123.770 121.223 -0.027 0.000 2.371 39 L HA 0.429 4.769 4.340 0.000 0.000 0.262 39 L C 1.084 177.962 176.870 0.013 0.000 1.054 39 L CA -0.198 54.639 54.840 -0.006 0.000 0.924 39 L CB 0.942 42.989 42.059 -0.021 0.000 1.295 39 L HN 0.352 nan 8.230 nan 0.000 0.441 40 T N -3.667 110.896 114.554 0.015 0.000 2.874 40 T HA 0.137 4.487 4.350 0.000 0.000 0.281 40 T C 0.871 175.587 174.700 0.027 0.000 0.994 40 T CA -0.787 61.318 62.100 0.008 0.000 1.015 40 T CB 1.794 70.659 68.868 -0.005 0.000 1.028 40 T HN 0.284 nan 8.240 nan 0.000 0.523 41 D N 0.805 121.222 120.400 0.027 0.000 2.182 41 D HA -0.089 4.551 4.640 0.000 0.000 0.201 41 D C 2.059 178.373 176.300 0.024 0.000 0.986 41 D CA 1.289 55.325 54.000 0.059 0.000 0.847 41 D CB -0.369 40.476 40.800 0.075 0.000 0.942 41 D HN 0.689 nan 8.370 nan 0.000 0.467 42 T N 0.302 114.855 114.554 -0.001 0.000 2.674 42 T HA -0.188 4.162 4.350 0.000 0.000 0.265 42 T C 1.807 176.466 174.700 -0.068 0.000 1.039 42 T CA 1.554 63.638 62.100 -0.026 0.000 1.150 42 T CB -0.178 68.674 68.868 -0.026 0.000 0.864 42 T HN 0.323 nan 8.240 nan 0.000 0.427 43 E N 0.528 120.683 120.200 -0.075 0.000 2.038 43 E HA -0.169 4.181 4.350 0.000 0.000 0.195 43 E C 2.215 178.641 176.600 -0.290 0.000 1.000 43 E CA 1.091 57.404 56.400 -0.146 0.000 0.803 43 E CB -0.316 29.349 29.700 -0.058 0.000 0.750 43 E HN 0.271 nan 8.360 nan 0.000 0.448 44 L N 2.061 123.181 121.223 -0.172 0.000 2.010 44 L HA -0.289 4.051 4.340 0.000 0.000 0.219 44 L C 2.375 179.107 176.870 -0.230 0.000 1.077 44 L CA 2.522 57.233 54.840 -0.216 0.000 0.773 44 L CB -0.755 41.336 42.059 0.053 0.000 0.892 44 L HN 0.140 nan 8.230 nan 0.000 0.436 45 K N -0.788 119.541 120.400 -0.118 0.000 2.097 45 K HA -0.150 4.170 4.320 0.000 0.000 0.205 45 K C 2.179 178.680 176.600 -0.165 0.000 1.050 45 K CA 1.854 58.087 56.287 -0.090 0.000 0.938 45 K CB -0.609 31.872 32.500 -0.033 0.000 0.718 45 K HN 0.512 nan 8.250 nan 0.000 0.442 46 S N 0.050 115.616 115.700 -0.223 0.000 2.371 46 S HA -0.009 4.461 4.470 0.000 0.000 0.224 46 S C 2.045 176.421 174.600 -0.373 0.000 1.029 46 S CA 1.159 59.210 58.200 -0.247 0.000 0.978 46 S CB -0.240 62.827 63.200 -0.222 0.000 0.833 46 S HN 0.468 nan 8.310 nan 0.000 0.466 47 A N 1.649 124.091 122.820 -0.630 0.000 1.897 47 A HA 0.027 4.347 4.320 0.000 0.000 0.215 47 A C 2.158 179.422 177.584 -0.535 0.000 1.181 47 A CA 1.506 52.967 52.037 -0.961 0.000 0.620 47 A CB -0.676 17.136 19.000 -1.980 0.000 0.821 47 A HN 0.585 nan 8.150 nan 0.000 0.443 48 K N -0.245 119.881 120.400 -0.455 0.000 2.057 48 K HA -0.222 4.098 4.320 0.000 0.000 0.207 48 K C 1.296 177.790 176.600 -0.177 0.000 1.049 48 K CA 1.838 57.964 56.287 -0.268 0.000 0.931 48 K CB -0.318 32.174 32.500 -0.013 0.000 0.714 48 K HN 0.361 nan 8.250 nan 0.000 0.440 49 D N 1.029 121.341 120.400 -0.148 0.000 2.092 49 D HA -0.184 4.456 4.640 0.000 0.000 0.193 49 D C 1.873 178.113 176.300 -0.100 0.000 0.994 49 D CA 0.877 54.820 54.000 -0.094 0.000 0.828 49 D CB -0.226 40.525 40.800 -0.082 0.000 0.963 49 D HN 0.142 nan 8.370 nan 0.000 0.450 50 L N 0.426 121.562 121.223 -0.144 0.000 2.156 50 L HA -0.037 4.304 4.340 0.000 0.000 0.208 50 L C 2.199 178.977 176.870 -0.153 0.000 1.095 50 L CA 1.053 55.816 54.840 -0.128 0.000 0.770 50 L CB -0.474 41.480 42.059 -0.175 0.000 0.914 50 L HN -0.092 nan 8.230 nan 0.000 0.439 51 V N -0.911 118.824 119.914 -0.297 0.000 2.591 51 V HA -0.147 3.973 4.120 0.000 0.000 0.249 51 V C 2.327 178.116 176.094 -0.507 0.000 1.053 51 V CA 0.905 62.929 62.300 -0.460 0.000 1.068 51 V CB -0.077 31.249 31.823 -0.829 0.000 0.689 51 V HN 0.300 nan 8.190 nan 0.000 0.462 52 I N 0.472 120.857 120.570 -0.309 0.000 2.353 52 I HA -0.152 4.018 4.170 0.000 0.000 0.248 52 I C 2.269 178.366 176.117 -0.034 0.000 1.119 52 I CA 2.033 63.245 61.300 -0.146 0.000 1.417 52 I CB -1.155 36.836 38.000 -0.016 0.000 1.078 52 I HN 0.457 nan 8.210 nan 0.000 0.421 53 D N 0.709 121.129 120.400 0.032 0.000 2.117 53 D HA -0.277 4.364 4.640 0.000 0.000 0.197 53 D C 2.188 178.603 176.300 0.193 0.000 0.987 53 D CA 1.190 55.297 54.000 0.179 0.000 0.829 53 D CB -0.141 40.754 40.800 0.158 0.000 0.961 53 D HN 0.181 nan 8.370 nan 0.000 0.460 54 F N -0.089 119.858 119.950 -0.005 0.000 2.134 54 F HA -0.124 4.403 4.527 0.000 0.000 0.299 54 F C 1.828 177.668 175.800 0.067 0.000 1.097 54 F CA 1.148 59.148 58.000 0.001 0.000 1.264 54 F CB -0.373 38.606 39.000 -0.035 0.000 1.001 54 F HN -0.045 nan 8.300 nan 0.000 0.479 55 F N 0.918 120.869 119.950 0.003 0.000 2.134 55 F HA -0.124 4.403 4.527 0.000 0.000 0.299 55 F C 2.693 178.352 175.800 -0.235 0.000 1.097 55 F CA 1.458 59.413 58.000 -0.075 0.000 1.264 55 F CB -1.535 37.474 39.000 0.015 0.000 1.001 55 F HN -0.076 nan 8.300 nan 0.000 0.479 56 E N -1.773 118.362 120.200 -0.109 0.000 2.086 56 E HA -0.100 4.250 4.350 0.000 0.000 0.190 56 E C 1.488 177.806 176.600 -0.471 0.000 0.975 56 E CA 1.312 57.480 56.400 -0.387 0.000 0.813 56 E CB -0.509 28.783 29.700 -0.680 0.000 0.768 56 E HN 0.697 nan 8.360 nan 0.000 0.457 57 H N -1.571 117.444 119.070 -0.091 0.000 2.893 57 H HA 0.406 4.962 4.556 0.000 0.000 0.270 57 H C 1.028 176.256 175.328 -0.167 0.000 1.095 57 H CA 0.091 56.081 56.048 -0.096 0.000 1.186 57 H CB 1.010 30.746 29.762 -0.044 0.000 1.562 57 H HN 0.269 nan 8.280 nan 0.000 0.536 58 G N 0.976 109.613 108.800 -0.272 0.000 2.467 58 G HA2 0.297 4.257 3.960 0.000 0.000 0.257 58 G HA3 0.297 4.257 3.960 0.000 0.000 0.257 58 G C 0.282 174.961 174.900 -0.370 0.000 1.227 58 G CA -0.271 44.548 45.100 -0.468 0.000 0.835 58 G HN 0.327 nan 8.290 nan 0.000 0.556 59 S N 0.699 116.256 115.700 -0.239 0.000 2.645 59 S HA 0.227 4.697 4.470 0.000 0.000 0.266 59 S C 1.194 175.679 174.600 -0.193 0.000 1.258 59 S CA -0.250 57.853 58.200 -0.162 0.000 0.990 59 S CB 1.789 64.939 63.200 -0.083 0.000 0.967 59 S HN 0.663 nan 8.310 nan 0.000 0.556 60 E N 1.047 121.169 120.200 -0.129 0.000 2.097 60 E HA -0.230 4.120 4.350 0.000 0.000 0.196 60 E C 2.101 178.654 176.600 -0.079 0.000 1.000 60 E CA 1.793 58.133 56.400 -0.101 0.000 0.804 60 E CB -0.715 28.953 29.700 -0.053 0.000 0.740 60 E HN 0.807 nan 8.360 nan 0.000 0.454 61 A N 0.971 123.757 122.820 -0.057 0.000 1.873 61 A HA -0.178 4.142 4.320 0.000 0.000 0.215 61 A C 2.027 179.601 177.584 -0.018 0.000 1.186 61 A CA 1.587 53.607 52.037 -0.028 0.000 0.616 61 A CB -0.469 18.520 19.000 -0.018 0.000 0.823 61 A HN 0.302 nan 8.150 nan 0.000 0.442 62 E N 0.014 120.197 120.200 -0.028 0.000 2.110 62 E HA -0.191 4.159 4.350 0.000 0.000 0.193 62 E C 2.035 178.681 176.600 0.078 0.000 0.988 62 E CA 1.376 57.799 56.400 0.038 0.000 0.804 62 E CB -0.158 29.593 29.700 0.084 0.000 0.745 62 E HN 0.581 nan 8.360 nan 0.000 0.458 63 K N 0.687 121.012 120.400 -0.124 0.000 2.032 63 K HA -0.184 4.136 4.320 0.000 0.000 0.209 63 K C 2.268 178.878 176.600 0.015 0.000 1.048 63 K CA 1.274 57.433 56.287 -0.215 0.000 0.927 63 K CB -0.173 31.959 32.500 -0.613 0.000 0.712 63 K HN -0.024 nan 8.250 nan 0.000 0.441 64 R N 0.882 121.392 120.500 0.017 0.000 2.117 64 R HA -0.163 4.177 4.340 0.000 0.000 0.243 64 R C 2.032 178.366 176.300 0.057 0.000 1.143 64 R CA 1.615 57.748 56.100 0.054 0.000 0.968 64 R CB -0.236 30.081 30.300 0.028 0.000 0.863 64 R HN 0.221 nan 8.270 nan 0.000 0.444 65 A N 0.250 123.097 122.820 0.046 0.000 2.119 65 A HA -0.005 4.315 4.320 0.000 0.000 0.217 65 A C 1.521 179.120 177.584 0.026 0.000 1.153 65 A CA 1.111 53.167 52.037 0.031 0.000 0.692 65 A CB 0.128 19.142 19.000 0.023 0.000 0.799 65 A HN 0.313 nan 8.150 nan 0.000 0.458 66 V N -3.343 116.606 119.914 0.059 0.000 2.940 66 V HA 0.331 4.451 4.120 0.000 0.000 0.366 66 V C -0.086 176.079 176.094 0.119 0.000 1.353 66 V CA -0.195 62.130 62.300 0.042 0.000 1.232 66 V CB -0.477 31.328 31.823 -0.030 0.000 1.278 66 V HN 0.101 nan 8.190 nan 0.000 0.546 67 T N 1.618 116.248 114.554 0.126 0.000 2.771 67 T HA 0.477 4.827 4.350 0.000 0.000 0.281 67 T C 0.438 175.168 174.700 0.050 0.000 0.982 67 T CA 0.038 62.221 62.100 0.137 0.000 0.978 67 T CB 1.490 70.476 68.868 0.197 0.000 0.930 67 T HN 0.478 nan 8.240 nan 0.000 0.447 68 S N 4.524 120.232 115.700 0.013 0.000 2.579 68 S HA 0.151 4.621 4.470 0.000 0.000 0.275 68 S C -0.872 173.727 174.600 -0.001 0.000 1.345 68 S CA -1.052 57.140 58.200 -0.013 0.000 1.031 68 S CB 0.635 63.812 63.200 -0.039 0.000 0.892 68 S HN 0.598 nan 8.310 nan 0.000 0.529 69 P HA 0.032 nan 4.420 nan 0.000 0.223 69 P C 0.240 177.537 177.300 -0.005 0.000 1.151 69 P CA 0.625 63.725 63.100 0.000 0.000 0.787 69 P CB 0.172 31.870 31.700 -0.003 0.000 0.788 70 V N 2.833 122.737 119.914 -0.016 0.000 2.459 70 V HA 0.386 4.507 4.120 0.000 0.000 0.295 70 V C -2.345 173.728 176.094 -0.034 0.000 1.029 70 V CA -2.699 59.587 62.300 -0.024 0.000 0.874 70 V CB 2.007 33.814 31.823 -0.026 0.000 0.985 70 V HN -0.093 nan 8.190 nan 0.000 0.438 71 P HA 0.168 nan 4.420 nan 0.000 0.225 71 P C 0.529 177.784 177.300 -0.075 0.000 1.813 71 P CA -0.064 63.000 63.100 -0.059 0.000 1.013 71 P CB -0.088 31.572 31.700 -0.067 0.000 1.961 72 T N -3.447 111.067 114.554 -0.067 0.000 3.060 72 T HA 0.127 4.477 4.350 0.000 0.000 0.249 72 T C 1.163 175.820 174.700 -0.071 0.000 1.079 72 T CA -0.136 61.924 62.100 -0.066 0.000 1.013 72 T CB -0.583 68.254 68.868 -0.053 0.000 0.975 72 T HN 0.155 nan 8.240 nan 0.000 0.518 73 M N 0.146 119.695 119.600 -0.085 0.000 2.653 73 M HA -0.236 4.244 4.480 0.000 0.000 0.203 73 M C 1.258 177.507 176.300 -0.085 0.000 0.502 73 M CA 0.575 55.821 55.300 -0.091 0.000 0.601 73 M CB -1.342 31.213 32.600 -0.075 0.000 2.228 73 M HN 0.372 nan 8.290 nan 0.000 0.711 74 R N 0.711 121.155 120.500 -0.093 0.000 2.090 74 R HA 0.113 4.453 4.340 0.000 0.000 0.219 74 R C 0.436 176.644 176.300 -0.154 0.000 1.100 74 R CA 0.908 56.947 56.100 -0.103 0.000 0.991 74 R CB 0.590 30.839 30.300 -0.084 0.000 0.893 74 R HN 0.244 nan 8.270 nan 0.000 0.443 75 R N -0.799 119.591 120.500 -0.185 0.000 2.651 75 R HA 0.364 4.704 4.340 0.000 0.000 0.278 75 R C -0.271 175.861 176.300 -0.279 0.000 1.010 75 R CA 0.146 56.084 56.100 -0.270 0.000 0.896 75 R CB 1.691 31.852 30.300 -0.231 0.000 1.211 75 R HN 0.421 nan 8.270 nan 0.000 0.456 76 G N 1.782 110.312 108.800 -0.451 0.000 2.542 76 G HA2 -0.294 3.666 3.960 0.000 0.000 0.235 76 G HA3 -0.294 3.666 3.960 0.000 0.000 0.235 76 G C -0.999 173.844 174.900 -0.094 0.000 1.286 76 G CA -0.062 44.881 45.100 -0.262 0.000 0.904 76 G HN 0.472 nan 8.290 nan 0.000 0.577 77 F N 1.541 121.518 119.950 0.046 0.000 2.385 77 F HA 0.696 5.223 4.527 0.000 0.000 0.336 77 F C 0.418 176.272 175.800 0.090 0.000 1.100 77 F CA 0.235 58.356 58.000 0.202 0.000 1.116 77 F CB 2.036 41.247 39.000 0.351 0.000 1.166 77 F HN 0.528 nan 8.300 nan 0.000 0.511 78 T N 4.855 118.909 114.554 -0.833 0.000 2.906 78 T HA 0.434 4.785 4.350 0.000 0.000 0.302 78 T C -0.023 174.070 174.700 -1.010 0.000 1.002 78 T CA -0.601 61.114 62.100 -0.641 0.000 0.988 78 T CB 0.965 69.643 68.868 -0.317 0.000 0.972 78 T HN 0.939 nan 8.240 nan 0.000 0.447 79 G N 2.559 110.880 108.800 -0.798 0.000 2.380 79 G HA2 0.634 4.594 3.960 0.000 0.000 0.262 79 G HA3 0.634 4.594 3.960 0.000 0.000 0.262 79 G C -0.646 174.170 174.900 -0.141 0.000 1.243 79 G CA -0.137 44.747 45.100 -0.360 0.000 0.865 79 G HN 0.843 nan 8.290 nan 0.000 0.513 92 G N 0.940 109.695 108.800 -0.075 0.000 2.396 92 G HA2 0.424 4.384 3.960 0.000 0.000 0.254 92 G HA3 0.424 4.384 3.960 0.000 0.000 0.254 92 G C -0.637 174.183 174.900 -0.133 0.000 1.248 92 G CA 0.079 45.132 45.100 -0.079 0.000 1.033 92 G HN 1.990 nan 8.290 nan 0.000 0.502 93 S N -2.085 113.535 115.700 -0.133 0.000 2.564 93 S HA 0.679 5.149 4.470 0.000 0.000 0.274 93 S C 0.707 175.214 174.600 -0.155 0.000 1.124 93 S CA 0.094 58.191 58.200 -0.171 0.000 0.869 93 S CB 1.208 64.378 63.200 -0.051 0.000 1.105 93 S HN 0.828 nan 8.310 nan 0.000 0.472 94 Y N 1.697 122.006 120.300 0.016 0.000 2.333 94 Y HA -0.112 4.438 4.550 0.001 0.000 0.290 94 Y C 2.667 178.582 175.900 0.024 0.000 1.144 94 Y CA 1.182 59.294 58.100 0.019 0.000 1.228 94 Y CB -0.055 38.404 38.460 -0.002 0.000 0.985 94 Y HN 0.738 nan 8.280 nan 0.000 0.542 95 S N -1.023 114.745 115.700 0.114 0.000 2.607 95 S HA -0.106 4.364 4.470 0.000 0.000 0.224 95 S C 1.168 175.796 174.600 0.047 0.000 0.969 95 S CA 0.624 58.845 58.200 0.035 0.000 0.927 95 S CB -0.180 63.037 63.200 0.028 0.000 0.772 95 S HN 0.345 nan 8.310 nan 0.000 0.533 96 D N 1.470 121.915 120.400 0.075 0.000 2.149 96 D HA -0.132 4.508 4.640 0.000 0.000 0.198 96 D C 1.395 177.765 176.300 0.118 0.000 0.990 96 D CA 1.291 55.340 54.000 0.081 0.000 0.839 96 D CB -0.347 40.491 40.800 0.065 0.000 0.948 96 D HN 0.731 nan 8.370 nan 0.000 0.460 97 Y N -0.048 120.252 120.300 0.001 0.000 2.420 97 Y HA 0.049 4.599 4.550 0.000 0.000 0.292 97 Y C 0.383 176.239 175.900 -0.074 0.000 1.119 97 Y CA 1.042 59.133 58.100 -0.015 0.000 1.229 97 Y CB 0.642 39.103 38.460 0.003 0.000 1.026 97 Y HN -0.115 nan 8.280 nan 0.000 0.554 98 S N -0.235 115.293 115.700 -0.287 0.000 2.715 98 S HA 0.382 4.852 4.470 0.000 0.000 0.290 98 S C -1.516 172.864 174.600 -0.367 0.000 1.008 98 S CA -0.897 57.002 58.200 -0.501 0.000 0.850 98 S CB 0.158 62.765 63.200 -0.988 0.000 1.059 98 S HN 0.221 nan 8.310 nan 0.000 0.455 99 M N 2.486 121.841 119.600 -0.408 0.000 2.602 99 M HA 0.652 5.133 4.480 0.000 0.000 0.312 99 M C -1.126 174.862 176.300 -0.520 0.000 1.181 99 M CA -0.529 54.400 55.300 -0.619 0.000 0.910 99 M CB 2.156 34.160 32.600 -0.993 0.000 1.723 99 M HN 0.734 nan 8.290 nan 0.000 0.459 100 C N 1.085 120.145 119.300 -0.401 0.000 2.712 100 C HA 0.665 5.125 4.460 0.000 0.000 0.308 100 C C -1.288 173.894 174.990 0.320 0.000 1.201 100 C CA -0.875 58.162 59.018 0.032 0.000 1.554 100 C CB 1.698 29.387 27.740 -0.085 0.000 2.117 100 C HN 0.810 nan 8.230 nan 0.000 0.480 101 Y N 1.237 121.792 120.300 0.424 0.000 2.346 101 Y HA 0.615 5.165 4.550 0.001 0.000 0.332 101 Y C -0.242 175.768 175.900 0.184 0.000 0.985 101 Y CA 0.037 58.309 58.100 0.286 0.000 1.112 101 Y CB 1.379 39.953 38.460 0.190 0.000 1.170 101 Y HN 0.751 nan 8.280 nan 0.000 0.447 102 S N 7.286 122.598 115.700 -0.647 0.000 2.536 102 S HA 0.819 5.289 4.470 0.000 0.000 0.298 102 S C -0.767 173.509 174.600 -0.542 0.000 1.083 102 S CA -0.855 57.123 58.200 -0.371 0.000 0.995 102 S CB 1.460 64.530 63.200 -0.217 0.000 1.058 102 S HN 0.773 nan 8.310 nan 0.000 0.488 103 M N 0.702 120.193 119.600 -0.180 0.000 2.622 103 M HA 0.920 5.400 4.480 0.000 0.000 0.276 103 M C -0.564 175.629 176.300 -0.178 0.000 1.265 103 M CA -0.721 54.474 55.300 -0.176 0.000 0.850 103 M CB 1.581 34.201 32.600 0.033 0.000 1.720 103 M HN 0.709 nan 8.290 nan 0.000 0.465 104 G N -0.146 108.403 108.800 -0.419 0.000 3.021 104 G HA2 0.493 4.453 3.960 0.000 0.000 0.290 104 G HA3 0.493 4.453 3.960 0.000 0.000 0.290 104 G C 0.199 174.602 174.900 -0.830 0.000 1.291 104 G CA 0.071 44.881 45.100 -0.484 0.000 0.834 104 G HN 0.924 nan 8.290 nan 0.000 0.564 105 T N -2.575 111.748 114.554 -0.386 0.000 3.055 105 T HA 0.497 4.847 4.350 0.000 0.000 0.265 105 T C 0.842 175.475 174.700 -0.112 0.000 1.111 105 T CA 1.562 63.547 62.100 -0.191 0.000 1.118 105 T CB -0.092 68.809 68.868 0.056 0.000 0.909 105 T HN 1.639 nan 8.240 nan 0.000 0.501 106 A N 0.264 123.008 122.820 -0.127 0.000 2.557 106 A HA 0.556 4.876 4.320 0.000 0.000 0.292 106 A C -0.915 176.604 177.584 -0.107 0.000 1.139 106 A CA -0.206 51.789 52.037 -0.069 0.000 0.665 106 A CB 0.251 19.240 19.000 -0.019 0.000 1.285 106 A HN 0.105 nan 8.150 nan 0.000 0.433 107 D N 0.189 120.541 120.400 -0.080 0.000 2.772 107 D HA -0.126 4.514 4.640 0.000 0.000 0.233 107 D C -0.283 175.904 176.300 -0.187 0.000 1.143 107 D CA 1.102 55.040 54.000 -0.105 0.000 0.700 107 D CB -1.154 39.595 40.800 -0.086 0.000 1.076 107 D HN 0.515 nan 8.370 nan 0.000 0.430 108 N N 0.170 118.719 118.700 -0.251 0.000 2.493 108 N HA 0.512 5.253 4.740 0.000 0.000 0.275 108 N C 0.404 175.564 175.510 -0.583 0.000 1.186 108 N CA -0.114 52.627 53.050 -0.516 0.000 0.978 108 N CB 1.070 39.099 38.487 -0.765 0.000 1.184 108 N HN 0.165 nan 8.380 nan 0.000 0.487 109 L N 1.892 122.710 121.223 -0.675 0.000 2.372 109 L HA 0.481 4.821 4.340 0.000 0.000 0.273 109 L C -1.029 175.548 176.870 -0.488 0.000 0.989 109 L CA -0.456 54.130 54.840 -0.423 0.000 0.841 109 L CB 0.754 42.675 42.059 -0.230 0.000 1.225 109 L HN 0.336 nan 8.230 nan 0.000 0.414 110 F N 3.064 122.915 119.950 -0.165 0.000 2.507 110 F HA 0.419 4.946 4.527 0.000 0.000 0.325 110 F C -1.460 174.038 175.800 -0.503 0.000 1.116 110 F CA -1.574 56.200 58.000 -0.377 0.000 0.930 110 F CB 1.808 40.722 39.000 -0.144 0.000 1.146 110 F HN 0.323 nan 8.300 nan 0.000 0.447 111 P HA -0.035 nan 4.420 nan 0.000 0.223 111 P C -0.535 176.614 177.300 -0.251 0.000 1.151 111 P CA 0.887 63.611 63.100 -0.627 0.000 0.787 111 P CB 0.245 31.149 31.700 -1.327 0.000 0.788 112 S N -4.693 110.915 115.700 -0.153 0.000 2.643 112 S HA 0.466 4.937 4.470 0.000 0.000 0.266 112 S C 1.152 175.756 174.600 0.007 0.000 1.130 112 S CA -0.358 57.827 58.200 -0.024 0.000 0.817 112 S CB 0.631 63.835 63.200 0.006 0.000 1.107 112 S HN 0.016 nan 8.310 nan 0.000 0.471 113 G N 0.394 109.193 108.800 -0.001 0.000 2.442 113 G HA2 -0.165 3.795 3.960 0.000 0.000 0.219 113 G HA3 -0.165 3.795 3.960 0.000 0.000 0.219 113 G C 0.818 175.705 174.900 -0.021 0.000 1.141 113 G CA 1.236 46.323 45.100 -0.023 0.000 0.763 113 G HN 0.805 nan 8.290 nan 0.000 0.554 114 D N -0.456 119.953 120.400 0.014 0.000 2.117 114 D HA -0.093 4.547 4.640 0.000 0.000 0.198 114 D C 2.042 178.371 176.300 0.049 0.000 0.982 114 D CA 0.547 54.557 54.000 0.016 0.000 0.828 114 D CB -0.048 40.763 40.800 0.017 0.000 0.967 114 D HN 0.243 nan 8.370 nan 0.000 0.464 115 F N 2.286 122.187 119.950 -0.083 0.000 2.095 115 F HA -0.178 4.349 4.527 0.000 0.000 0.298 115 F C 2.376 178.126 175.800 -0.083 0.000 1.104 115 F CA 1.775 59.739 58.000 -0.060 0.000 1.232 115 F CB -0.413 38.475 39.000 -0.187 0.000 0.987 115 F HN -0.068 nan 8.300 nan 0.000 0.475 116 E N 0.390 120.612 120.200 0.036 0.000 2.070 116 E HA -0.317 4.033 4.350 0.000 0.000 0.197 116 E C 2.408 178.817 176.600 -0.319 0.000 1.004 116 E CA 2.037 58.067 56.400 -0.616 0.000 0.805 116 E CB -0.253 28.963 29.700 -0.806 0.000 0.744 116 E HN 0.583 nan 8.360 nan 0.000 0.451 117 R N 0.374 120.781 120.500 -0.155 0.000 2.083 117 R HA -0.155 4.185 4.340 0.000 0.000 0.237 117 R C 2.428 178.697 176.300 -0.052 0.000 1.137 117 R CA 1.967 58.015 56.100 -0.087 0.000 0.951 117 R CB -0.891 29.373 30.300 -0.060 0.000 0.851 117 R HN 0.241 nan 8.270 nan 0.000 0.434 118 I N -0.411 120.124 120.570 -0.059 0.000 2.202 118 I HA -0.201 3.969 4.170 0.000 0.000 0.242 118 I C 2.012 178.047 176.117 -0.136 0.000 1.091 118 I CA 1.378 62.600 61.300 -0.129 0.000 1.368 118 I CB -0.253 37.625 38.000 -0.202 0.000 1.058 118 I HN 0.192 nan 8.210 nan 0.000 0.410 119 W N 0.694 121.931 121.300 -0.106 0.000 2.476 119 W HA -0.092 4.568 4.660 0.000 0.000 0.281 119 W C 2.720 179.400 176.519 0.269 0.000 1.230 119 W CA 1.085 58.490 57.345 0.101 0.000 1.287 119 W CB -0.680 28.882 29.460 0.170 0.000 1.108 119 W HN -0.029 nan 8.180 nan 0.000 0.567 120 T N -0.215 114.511 114.554 0.287 0.000 2.708 120 T HA -0.284 4.067 4.350 0.000 0.000 0.266 120 T C 1.660 176.508 174.700 0.247 0.000 1.037 120 T CA 1.803 64.062 62.100 0.266 0.000 1.146 120 T CB -0.349 68.581 68.868 0.102 0.000 0.865 120 T HN 0.030 nan 8.240 nan 0.000 0.435 121 Q N 0.171 120.054 119.800 0.138 0.000 2.096 121 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 121 Q C 1.960 178.035 176.000 0.124 0.000 0.982 121 Q CA 1.634 57.497 55.803 0.099 0.000 0.850 121 Q CB -0.679 28.077 28.738 0.030 0.000 0.901 121 Q HN 0.646 nan 8.270 nan 0.000 0.422 122 Y N -0.126 120.138 120.300 -0.059 0.000 2.163 122 Y HA -0.187 4.363 4.550 0.001 0.000 0.288 122 Y C 1.893 177.806 175.900 0.022 0.000 1.136 122 Y CA 1.663 59.681 58.100 -0.136 0.000 1.147 122 Y CB -0.855 37.348 38.460 -0.428 0.000 0.987 122 Y HN 0.274 nan 8.280 nan 0.000 0.509 123 F N 0.988 120.964 119.950 0.043 0.000 2.091 123 F HA -0.248 4.279 4.527 0.000 0.000 0.299 123 F C 2.257 178.102 175.800 0.074 0.000 1.103 123 F CA 2.392 60.450 58.000 0.097 0.000 1.228 123 F CB -0.610 38.576 39.000 0.310 0.000 0.984 123 F HN 0.195 nan 8.300 nan 0.000 0.477 124 D N -0.424 120.139 120.400 0.271 0.000 2.117 124 D HA -0.171 4.469 4.640 0.000 0.000 0.197 124 D C 2.329 178.604 176.300 -0.042 0.000 0.987 124 D CA 1.374 55.485 54.000 0.185 0.000 0.829 124 D CB -0.105 40.806 40.800 0.186 0.000 0.961 124 D HN 0.208 nan 8.370 nan 0.000 0.460 125 R N -0.308 120.138 120.500 -0.091 0.000 2.081 125 R HA -0.113 4.227 4.340 0.000 0.000 0.235 125 R C 2.395 178.506 176.300 -0.314 0.000 1.131 125 R CA 1.074 57.078 56.100 -0.159 0.000 0.960 125 R CB -0.178 30.062 30.300 -0.100 0.000 0.856 125 R HN 0.381 nan 8.270 nan 0.000 0.436 126 Q N -0.369 119.119 119.800 -0.521 0.000 2.050 126 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 126 Q C 1.936 177.273 176.000 -1.105 0.000 0.980 126 Q CA 1.330 56.611 55.803 -0.869 0.000 0.840 126 Q CB -0.363 27.709 28.738 -1.110 0.000 0.898 126 Q HN 0.377 nan 8.270 nan 0.000 0.424 127 Y N 1.722 121.360 120.300 -1.103 0.000 2.242 127 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 127 Y C 2.230 177.905 175.900 -0.375 0.000 1.137 127 Y CA 1.364 59.011 58.100 -0.756 0.000 1.181 127 Y CB -0.469 37.776 38.460 -0.358 0.000 0.989 127 Y HN 0.024 nan 8.280 nan 0.000 0.527 128 T N 0.729 115.116 114.554 -0.277 0.000 2.708 128 T HA -0.149 4.201 4.350 0.000 0.000 0.266 128 T C 2.172 176.749 174.700 -0.205 0.000 1.037 128 T CA 1.677 63.629 62.100 -0.247 0.000 1.146 128 T CB -0.742 68.023 68.868 -0.172 0.000 0.865 128 T HN 0.417 nan 8.240 nan 0.000 0.435 129 A N 1.788 124.475 122.820 -0.222 0.000 1.908 129 A HA -0.140 4.181 4.320 0.000 0.000 0.218 129 A C 2.596 180.099 177.584 -0.135 0.000 1.181 129 A CA 2.398 54.334 52.037 -0.168 0.000 0.627 129 A CB -1.011 17.875 19.000 -0.190 0.000 0.818 129 A HN 0.615 nan 8.150 nan 0.000 0.445 130 S N -0.008 115.570 115.700 -0.204 0.000 2.356 130 S HA -0.213 4.257 4.470 0.000 0.000 0.223 130 S C 2.058 176.662 174.600 0.007 0.000 1.032 130 S CA 1.287 59.440 58.200 -0.079 0.000 1.005 130 S CB -0.550 62.609 63.200 -0.067 0.000 0.867 130 S HN 0.614 nan 8.310 nan 0.000 0.449 131 R N 1.488 121.966 120.500 -0.037 0.000 2.105 131 R HA 0.033 4.373 4.340 0.000 0.000 0.239 131 R C 2.780 179.073 176.300 -0.012 0.000 1.135 131 R CA 1.316 57.396 56.100 -0.034 0.000 0.967 131 R CB -0.854 29.355 30.300 -0.151 0.000 0.861 131 R HN 0.613 nan 8.270 nan 0.000 0.442 132 A N 0.580 123.376 122.820 -0.040 0.000 1.898 132 A HA -0.114 4.206 4.320 0.000 0.000 0.216 132 A C 2.290 179.887 177.584 0.022 0.000 1.181 132 A CA 1.358 53.381 52.037 -0.023 0.000 0.620 132 A CB -0.644 18.328 19.000 -0.047 0.000 0.819 132 A HN 0.201 nan 8.150 nan 0.000 0.442 133 V N -0.258 119.688 119.914 0.053 0.000 2.453 133 V HA -0.100 4.020 4.120 0.000 0.000 0.247 133 V C 2.800 179.009 176.094 0.192 0.000 1.048 133 V CA 2.026 64.408 62.300 0.137 0.000 1.049 133 V CB -0.647 31.305 31.823 0.215 0.000 0.672 133 V HN 0.592 nan 8.190 nan 0.000 0.457 134 A N -0.190 122.725 122.820 0.158 0.000 1.940 134 A HA -0.274 4.046 4.320 0.000 0.000 0.219 134 A C 2.349 180.030 177.584 0.161 0.000 1.176 134 A CA 2.107 54.251 52.037 0.178 0.000 0.631 134 A CB -0.668 18.432 19.000 0.167 0.000 0.814 134 A HN 0.561 nan 8.150 nan 0.000 0.446 135 R N -0.595 119.973 120.500 0.114 0.000 2.096 135 R HA -0.137 4.204 4.340 0.000 0.000 0.235 135 R C 1.895 178.245 176.300 0.085 0.000 1.127 135 R CA 1.508 57.661 56.100 0.088 0.000 0.968 135 R CB -0.112 30.216 30.300 0.047 0.000 0.861 135 R HN 0.474 nan 8.270 nan 0.000 0.440 136 E N -0.119 120.135 120.200 0.090 0.000 2.106 136 E HA -0.122 4.228 4.350 0.000 0.000 0.192 136 E C 2.040 178.793 176.600 0.256 0.000 0.984 136 E CA 0.919 57.381 56.400 0.104 0.000 0.806 136 E CB -0.181 29.493 29.700 -0.043 0.000 0.750 136 E HN 0.183 nan 8.360 nan 0.000 0.458 137 V N 1.432 121.516 119.914 0.282 0.000 2.358 137 V HA -0.214 3.906 4.120 0.000 0.000 0.246 137 V C 2.467 178.622 176.094 0.103 0.000 1.047 137 V CA 1.262 63.681 62.300 0.198 0.000 1.035 137 V CB -0.484 31.445 31.823 0.176 0.000 0.658 137 V HN 0.172 nan 8.190 nan 0.000 0.452 138 L N -0.550 120.731 121.223 0.097 0.000 2.027 138 L HA -0.146 4.194 4.340 0.000 0.000 0.206 138 L C 2.715 179.607 176.870 0.037 0.000 1.074 138 L CA 1.750 56.618 54.840 0.047 0.000 0.745 138 L CB -0.608 41.476 42.059 0.041 0.000 0.898 138 L HN 0.210 nan 8.230 nan 0.000 0.433 139 R N 0.386 120.917 120.500 0.052 0.000 2.083 139 R HA -0.197 4.143 4.340 0.000 0.000 0.237 139 R C 2.346 178.669 176.300 0.039 0.000 1.137 139 R CA 1.585 57.707 56.100 0.037 0.000 0.951 139 R CB -0.336 29.983 30.300 0.032 0.000 0.851 139 R HN 0.350 nan 8.270 nan 0.000 0.434 140 A N -0.286 122.578 122.820 0.073 0.000 2.032 140 A HA -0.164 4.156 4.320 0.000 0.000 0.221 140 A C 1.910 179.499 177.584 0.008 0.000 1.165 140 A CA 2.064 54.139 52.037 0.064 0.000 0.645 140 A CB -0.604 18.473 19.000 0.128 0.000 0.807 140 A HN 0.631 nan 8.150 nan 0.000 0.453 141 T N -4.894 109.660 114.554 -0.001 0.000 3.092 141 T HA 0.434 4.785 4.350 0.000 0.000 0.258 141 T C 1.155 175.851 174.700 -0.007 0.000 1.031 141 T CA 0.903 62.994 62.100 -0.015 0.000 0.925 141 T CB 0.038 68.892 68.868 -0.023 0.000 1.036 141 T HN 1.678 nan 8.240 nan 0.000 0.544 142 G N 1.565 110.365 108.800 -0.000 0.000 2.273 142 G HA2 -0.233 3.727 3.960 0.000 0.000 0.280 142 G HA3 -0.233 3.727 3.960 0.000 0.000 0.280 142 G C -0.004 174.893 174.900 -0.005 0.000 1.047 142 G CA 0.299 45.398 45.100 -0.001 0.000 0.869 142 G HN 0.660 nan 8.290 nan 0.000 0.502 143 T N 0.084 114.632 114.554 -0.010 0.000 2.749 143 T HA 0.497 4.847 4.350 0.000 0.000 0.287 143 T C -0.070 174.609 174.700 -0.034 0.000 0.970 143 T CA -0.194 61.891 62.100 -0.025 0.000 0.980 143 T CB 1.769 70.614 68.868 -0.039 0.000 0.924 143 T HN 0.395 nan 8.240 nan 0.000 0.456 144 E N 4.741 124.922 120.200 -0.031 0.000 2.101 144 E HA 0.412 4.762 4.350 0.000 0.000 0.260 144 E C -2.449 174.126 176.600 -0.042 0.000 0.897 144 E CA -2.122 54.262 56.400 -0.028 0.000 0.744 144 E CB 0.532 30.229 29.700 -0.005 0.000 1.140 144 E HN 0.254 nan 8.360 nan 0.000 0.419 145 P HA 0.054 nan 4.420 nan 0.000 0.269 145 P C -0.754 176.566 177.300 0.033 0.000 1.209 145 P CA -0.282 62.767 63.100 -0.085 0.000 0.776 145 P CB 0.508 31.999 31.700 -0.347 0.000 0.876 146 D N 1.225 121.672 120.400 0.077 0.000 2.531 146 D HA 0.213 4.853 4.640 0.000 0.000 0.239 146 D C 1.381 177.753 176.300 0.119 0.000 1.144 146 D CA 1.925 55.968 54.000 0.070 0.000 0.869 146 D CB -0.346 40.472 40.800 0.029 0.000 1.160 146 D HN 0.658 nan 8.370 nan 0.000 0.484 147 G N 2.059 110.914 108.800 0.091 0.000 2.194 147 G HA2 0.065 4.025 3.960 0.000 0.000 0.236 147 G HA3 0.065 4.025 3.960 0.000 0.000 0.236 147 G C 0.763 175.728 174.900 0.109 0.000 0.987 147 G CA 0.128 45.292 45.100 0.108 0.000 0.635 147 G HN 1.705 nan 8.290 nan 0.000 0.520 148 G N -2.316 106.541 108.800 0.095 0.000 2.699 148 G HA2 0.155 4.115 3.960 0.000 0.000 0.686 148 G HA3 0.155 4.115 3.960 0.000 0.000 0.686 148 G C 0.730 175.702 174.900 0.120 0.000 1.301 148 G CA 0.072 45.222 45.100 0.083 0.000 0.816 148 G HN 1.267 nan 8.290 nan 0.000 0.595 149 V N 0.771 120.744 119.914 0.098 0.000 2.261 149 V HA -0.126 3.994 4.120 0.000 0.000 0.246 149 V C 2.707 178.909 176.094 0.178 0.000 1.047 149 V CA 2.753 65.134 62.300 0.136 0.000 1.015 149 V CB -0.479 31.397 31.823 0.088 0.000 0.642 149 V HN 0.755 nan 8.190 nan 0.000 0.446 150 E N 0.295 120.567 120.200 0.119 0.000 2.106 150 E HA -0.106 4.244 4.350 0.000 0.000 0.192 150 E C 2.317 178.984 176.600 0.112 0.000 0.984 150 E CA 1.385 57.842 56.400 0.095 0.000 0.806 150 E CB -0.529 29.206 29.700 0.057 0.000 0.750 150 E HN 0.566 nan 8.360 nan 0.000 0.458 151 A N 0.645 123.546 122.820 0.136 0.000 1.969 151 A HA -0.145 4.175 4.320 0.000 0.000 0.218 151 A C 2.015 179.711 177.584 0.187 0.000 1.169 151 A CA 0.957 53.081 52.037 0.144 0.000 0.635 151 A CB -0.686 18.402 19.000 0.145 0.000 0.810 151 A HN 0.275 nan 8.150 nan 0.000 0.445 152 F N 0.295 120.286 119.950 0.069 0.000 2.186 152 F HA -0.005 4.522 4.527 -0.000 0.000 0.299 152 F C 1.645 177.456 175.800 0.018 0.000 1.090 152 F CA 1.409 59.435 58.000 0.042 0.000 1.307 152 F CB -0.068 38.944 39.000 0.019 0.000 1.019 152 F HN 0.113 nan 8.300 nan 0.000 0.489 153 L N -0.308 120.917 121.223 0.003 0.000 2.446 153 L HA 0.016 4.357 4.340 0.000 0.000 0.219 153 L C 0.143 177.006 176.870 -0.012 0.000 1.116 153 L CA 0.321 55.112 54.840 -0.082 0.000 0.844 153 L CB -0.506 41.572 42.059 0.031 0.000 0.970 153 L HN 0.014 nan 8.230 nan 0.000 0.457 154 D N 0.778 121.197 120.400 0.031 0.000 2.453 154 D HA 0.188 4.829 4.640 0.000 0.000 0.223 154 D C 0.096 176.460 176.300 0.106 0.000 1.183 154 D CA -0.365 53.695 54.000 0.100 0.000 0.933 154 D CB 0.250 41.099 40.800 0.082 0.000 1.038 154 D HN 0.262 nan 8.370 nan 0.000 0.513 155 C N 1.724 121.117 119.300 0.155 0.000 3.955 155 C HA 0.662 5.122 4.460 0.000 0.000 0.320 155 C C -0.261 174.736 174.990 0.012 0.000 4.237 155 C CA -0.646 58.384 59.018 0.020 0.000 1.624 155 C CB 1.183 28.841 27.740 -0.137 0.000 4.845 155 C HN 0.362 nan 8.230 nan 0.000 0.538 156 E N 1.983 122.123 120.200 -0.099 0.000 3.786 156 E HA 0.365 4.715 4.350 0.000 0.000 0.215 156 E C -2.589 173.822 176.600 -0.315 0.000 1.188 156 E CA -1.311 54.977 56.400 -0.188 0.000 1.248 156 E CB 0.687 30.276 29.700 -0.185 0.000 1.260 156 E HN 0.572 nan 8.360 nan 0.000 0.426 157 P HA 0.139 nan 4.420 nan 0.000 0.272 157 P C -0.298 176.771 177.300 -0.384 0.000 1.223 157 P CA -0.547 62.283 63.100 -0.449 0.000 0.784 157 P CB 1.251 32.557 31.700 -0.656 0.000 0.923 158 L N 2.957 123.907 121.223 -0.455 0.000 2.438 158 L HA 0.526 4.867 4.340 0.000 0.000 0.270 158 L C -1.564 175.107 176.870 -0.332 0.000 0.972 158 L CA -0.973 53.722 54.840 -0.240 0.000 0.831 158 L CB 1.795 43.797 42.059 -0.095 0.000 1.273 158 L HN 0.160 nan 8.230 nan 0.000 0.405 159 L N 5.253 126.428 121.223 -0.080 0.000 2.296 159 L HA 0.670 5.010 4.340 0.000 0.000 0.286 159 L C -0.909 176.077 176.870 0.193 0.000 1.023 159 L CA -0.004 54.892 54.840 0.094 0.000 0.812 159 L CB 1.062 43.419 42.059 0.497 0.000 1.223 159 L HN 0.671 nan 8.230 nan 0.000 0.421 160 R N 4.975 125.587 120.500 0.186 0.000 2.513 160 R HA 0.413 4.753 4.340 0.000 0.000 0.301 160 R C -1.658 174.873 176.300 0.384 0.000 0.968 160 R CA -0.622 55.622 56.100 0.240 0.000 0.872 160 R CB 2.004 32.390 30.300 0.144 0.000 1.177 160 R HN 0.575 nan 8.270 nan 0.000 0.444 161 F N 2.958 123.136 119.950 0.379 0.000 2.411 161 F HA 0.491 5.018 4.527 0.000 0.000 0.352 161 F C -0.364 175.680 175.800 0.406 0.000 1.123 161 F CA -0.607 57.672 58.000 0.465 0.000 1.044 161 F CB 0.998 40.403 39.000 0.675 0.000 1.135 161 F HN 0.297 nan 8.300 nan 0.000 0.461 162 R N 4.287 124.726 120.500 -0.102 0.000 2.740 162 R HA 0.396 4.736 4.340 0.000 0.000 0.282 162 R C -1.935 174.302 176.300 -0.104 0.000 0.969 162 R CA -0.940 55.105 56.100 -0.091 0.000 0.918 162 R CB 1.837 31.907 30.300 -0.384 0.000 1.175 162 R HN 0.682 nan 8.270 nan 0.000 0.464 163 Y N 2.747 122.994 120.300 -0.089 0.000 2.341 163 Y HA 0.507 5.057 4.550 0.000 0.000 0.338 163 Y C -1.677 174.085 175.900 -0.230 0.000 0.965 163 Y CA -1.136 57.005 58.100 0.069 0.000 1.108 163 Y CB 0.839 39.518 38.460 0.364 0.000 1.180 163 Y HN 0.438 nan 8.280 nan 0.000 0.458 164 F N 7.759 127.279 119.950 -0.716 0.000 2.402 164 F HA 0.528 5.056 4.527 0.000 0.000 0.355 164 F C -2.216 173.022 175.800 -0.936 0.000 1.123 164 F CA -2.753 54.858 58.000 -0.649 0.000 1.021 164 F CB 1.224 40.014 39.000 -0.351 0.000 1.160 164 F HN 0.447 nan 8.300 nan 0.000 0.451 165 P HA 0.023 nan 4.420 nan 0.000 0.270 165 P C -0.577 176.665 177.300 -0.097 0.000 1.227 165 P CA -0.352 62.581 63.100 -0.280 0.000 0.788 165 P CB 0.479 32.144 31.700 -0.059 0.000 0.926 179 R N -1.178 119.409 120.500 0.145 0.000 1.301 179 R HA -0.043 4.297 4.340 0.000 0.000 0.078 179 R C -0.234 176.218 176.300 0.252 0.000 0.928 179 R CA 1.073 57.316 56.100 0.239 0.000 1.951 179 R CB -0.597 29.801 30.300 0.163 0.000 0.442 179 R HN 0.171 nan 8.270 nan 0.000 0.707 180 M N 0.976 120.685 119.600 0.181 0.000 2.213 180 M HA 0.619 5.099 4.480 0.000 0.000 0.286 180 M C -0.993 175.395 176.300 0.145 0.000 1.008 180 M CA -0.285 55.126 55.300 0.184 0.000 0.937 180 M CB 2.014 34.747 32.600 0.222 0.000 1.600 180 M HN 0.309 nan 8.290 nan 0.000 0.450 181 A N 5.511 128.399 122.820 0.113 0.000 2.386 181 A HA 0.673 4.993 4.320 0.000 0.000 0.246 181 A C -2.646 175.004 177.584 0.110 0.000 1.089 181 A CA -1.077 51.000 52.037 0.068 0.000 0.790 181 A CB -0.613 18.407 19.000 0.034 0.000 1.042 181 A HN 0.571 nan 8.150 nan 0.000 0.497 182 P HA 0.254 nan 4.420 nan 0.000 0.268 182 P C -0.604 176.718 177.300 0.037 0.000 1.204 182 P CA 0.731 63.830 63.100 -0.003 0.000 0.768 182 P CB 0.373 32.081 31.700 0.012 0.000 0.842 183 H N 0.930 119.906 119.070 -0.157 0.000 3.003 183 H HA 0.353 4.910 4.556 0.000 0.000 0.327 183 H C -1.402 173.850 175.328 -0.127 0.000 1.353 183 H CA -0.913 55.048 56.048 -0.144 0.000 1.142 183 H CB 0.459 30.095 29.762 -0.210 0.000 1.864 183 H HN 0.458 nan 8.280 nan 0.000 0.529 184 Y N -0.043 120.284 120.300 0.045 0.000 2.534 184 Y HA 0.582 5.132 4.550 0.000 0.000 0.329 184 Y C -0.792 175.291 175.900 0.305 0.000 1.154 184 Y CA -1.112 57.058 58.100 0.116 0.000 1.192 184 Y CB 0.975 39.502 38.460 0.110 0.000 1.275 184 Y HN 0.376 nan 8.280 nan 0.000 0.491 185 D N 1.170 121.824 120.400 0.423 0.000 2.253 185 D HA 0.318 4.958 4.640 0.000 0.000 0.249 185 D C 0.086 176.535 176.300 0.248 0.000 1.049 185 D CA -0.400 53.777 54.000 0.294 0.000 0.929 185 D CB 1.829 42.858 40.800 0.382 0.000 1.176 185 D HN 0.693 nan 8.370 nan 0.000 0.437 186 L N 0.732 122.034 121.223 0.132 0.000 2.818 186 L HA 0.116 4.456 4.340 0.000 0.000 0.243 186 L C 0.757 177.780 176.870 0.255 0.000 1.185 186 L CA -0.153 54.831 54.840 0.240 0.000 0.988 186 L CB -0.179 41.971 42.059 0.151 0.000 1.292 186 L HN 0.246 nan 8.230 nan 0.000 0.519 187 S N -0.982 114.840 115.700 0.204 0.000 2.655 187 S HA 0.203 4.673 4.470 0.000 0.000 0.265 187 S C 0.873 175.589 174.600 0.193 0.000 1.240 187 S CA -0.603 57.704 58.200 0.177 0.000 0.986 187 S CB 1.496 64.853 63.200 0.262 0.000 0.985 187 S HN 0.170 nan 8.310 nan 0.000 0.562 188 M N 1.347 121.022 119.600 0.125 0.000 2.062 188 M HA 0.115 4.595 4.480 0.000 0.000 0.259 188 M C 0.341 176.752 176.300 0.185 0.000 1.076 188 M CA 1.916 57.306 55.300 0.149 0.000 1.122 188 M CB -0.702 31.942 32.600 0.074 0.000 1.312 188 M HN 0.843 nan 8.290 nan 0.000 0.412 189 V N -3.188 116.835 119.914 0.181 0.000 3.078 189 V HA 0.772 4.892 4.120 0.000 0.000 0.311 189 V C -0.828 175.398 176.094 0.220 0.000 1.138 189 V CA -0.653 61.758 62.300 0.186 0.000 1.007 189 V CB 1.610 33.523 31.823 0.150 0.000 1.045 189 V HN 0.260 nan 8.190 nan 0.000 0.432 190 T N 3.819 118.494 114.554 0.201 0.000 2.848 190 T HA 0.745 5.096 4.350 0.000 0.000 0.285 190 T C -0.987 173.751 174.700 0.063 0.000 0.995 190 T CA -0.222 61.996 62.100 0.197 0.000 0.970 190 T CB 1.317 70.363 68.868 0.296 0.000 0.976 190 T HN 0.609 nan 8.240 nan 0.000 0.441 191 L N 3.645 124.899 121.223 0.051 0.000 2.296 191 L HA 0.620 4.960 4.340 0.000 0.000 0.286 191 L C -0.550 176.304 176.870 -0.027 0.000 1.023 191 L CA -0.320 54.496 54.840 -0.040 0.000 0.812 191 L CB 1.244 43.263 42.059 -0.065 0.000 1.223 191 L HN 0.616 nan 8.230 nan 0.000 0.421 192 I N 3.219 123.742 120.570 -0.078 0.000 2.418 192 I HA 0.376 4.546 4.170 0.000 0.000 0.287 192 I C -0.516 175.610 176.117 0.016 0.000 1.008 192 I CA -0.555 60.731 61.300 -0.023 0.000 1.104 192 I CB 1.612 39.587 38.000 -0.043 0.000 1.264 192 I HN 0.517 nan 8.210 nan 0.000 0.438 193 Q N 6.262 126.123 119.800 0.102 0.000 2.293 193 Q HA 0.516 4.856 4.340 0.000 0.000 0.261 193 Q C -1.127 174.988 176.000 0.191 0.000 0.960 193 Q CA -0.705 55.198 55.803 0.167 0.000 0.882 193 Q CB 2.687 31.560 28.738 0.225 0.000 1.275 193 Q HN 0.551 nan 8.270 nan 0.000 0.445 194 Q N 0.521 120.456 119.800 0.226 0.000 2.359 194 Q HA 0.547 4.887 4.340 0.000 0.000 0.275 194 Q C -0.643 175.463 176.000 0.177 0.000 1.082 194 Q CA -0.835 55.074 55.803 0.177 0.000 0.849 194 Q CB 2.157 30.985 28.738 0.150 0.000 1.377 194 Q HN 0.640 nan 8.270 nan 0.000 0.452 195 T N -1.725 112.841 114.554 0.020 0.000 2.888 195 T HA 0.622 4.972 4.350 0.000 0.000 0.284 195 T C -2.532 172.017 174.700 -0.252 0.000 1.017 195 T CA -2.134 59.838 62.100 -0.213 0.000 1.022 195 T CB 1.298 70.137 68.868 -0.049 0.000 1.013 195 T HN 0.274 nan 8.240 nan 0.000 0.465 196 P HA 0.289 nan 4.420 nan 0.000 0.274 196 P C -0.309 176.938 177.300 -0.088 0.000 1.237 196 P CA -0.615 62.345 63.100 -0.234 0.000 0.793 196 P CB 0.385 31.922 31.700 -0.272 0.000 0.977 197 C N 1.564 120.860 119.300 -0.007 0.000 2.632 197 C HA 0.261 4.722 4.460 0.000 0.000 0.415 197 C C 2.369 177.382 174.990 0.038 0.000 1.332 197 C CA 0.500 59.546 59.018 0.046 0.000 1.874 197 C CB -0.535 27.280 27.740 0.125 0.000 2.596 197 C HN 0.727 nan 8.230 nan 0.000 0.590 198 A N 3.894 126.738 122.820 0.040 0.000 1.927 198 A HA -0.225 4.096 4.320 0.000 0.000 0.220 198 A C 1.948 179.560 177.584 0.046 0.000 1.185 198 A CA 2.465 54.525 52.037 0.037 0.000 0.639 198 A CB -0.584 18.442 19.000 0.043 0.000 0.820 198 A HN 0.983 nan 8.150 nan 0.000 0.451 199 N N -1.188 117.548 118.700 0.060 0.000 2.461 199 N HA 0.263 5.003 4.740 0.000 0.000 0.188 199 N C 0.994 176.560 175.510 0.093 0.000 1.134 199 N CA 1.390 54.480 53.050 0.067 0.000 0.878 199 N CB -0.330 38.193 38.487 0.059 0.000 0.972 199 N HN 0.921 nan 8.380 nan 0.000 0.456 200 G N -0.960 107.898 108.800 0.096 0.000 2.199 200 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 200 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 200 G C -0.126 174.850 174.900 0.126 0.000 0.982 200 G CA 0.152 45.308 45.100 0.093 0.000 0.632 200 G HN 0.483 nan 8.290 nan 0.000 0.529 201 F N 1.522 121.478 119.950 0.010 0.000 2.563 201 F HA 0.480 5.007 4.527 0.000 0.000 0.363 201 F C 0.518 176.322 175.800 0.006 0.000 1.123 201 F CA -0.126 57.879 58.000 0.008 0.000 1.307 201 F CB 1.040 40.041 39.000 0.001 0.000 1.115 201 F HN 0.042 nan 8.300 nan 0.000 0.592 202 V N 7.159 126.574 119.914 -0.833 0.000 2.293 202 V HA 0.135 4.255 4.120 0.000 0.000 0.275 202 V C 0.440 176.017 176.094 -0.861 0.000 1.021 202 V CA -0.052 61.909 62.300 -0.566 0.000 0.815 202 V CB 0.672 32.324 31.823 -0.285 0.000 1.025 202 V HN 0.995 nan 8.190 nan 0.000 0.448 203 S N 4.027 119.407 115.700 -0.532 0.000 2.377 203 S HA 0.078 4.548 4.470 0.000 0.000 0.223 203 S C 0.685 175.175 174.600 -0.183 0.000 1.030 203 S CA 0.361 58.387 58.200 -0.290 0.000 0.970 203 S CB -0.009 63.146 63.200 -0.075 0.000 0.830 203 S HN 0.511 nan 8.310 nan 0.000 0.473 204 L N 2.510 123.641 121.223 -0.153 0.000 2.331 204 L HA 0.351 4.691 4.340 0.000 0.000 0.278 204 L C -0.384 176.402 176.870 -0.140 0.000 1.106 204 L CA 0.491 55.270 54.840 -0.100 0.000 0.824 204 L CB 0.526 42.576 42.059 -0.016 0.000 1.142 204 L HN 0.121 nan 8.230 nan 0.000 0.443 205 Q N 3.285 122.934 119.800 -0.252 0.000 2.389 205 Q HA 0.860 5.200 4.340 0.000 0.000 0.277 205 Q C -1.539 174.303 176.000 -0.264 0.000 1.082 205 Q CA -0.883 54.740 55.803 -0.301 0.000 0.810 205 Q CB 2.327 30.761 28.738 -0.506 0.000 1.374 205 Q HN 0.847 nan 8.270 nan 0.000 0.422 206 A N 1.240 124.049 122.820 -0.018 0.000 2.515 206 A HA 0.493 4.813 4.320 0.000 0.000 0.296 206 A C -1.302 176.419 177.584 0.228 0.000 1.094 206 A CA -0.628 51.483 52.037 0.124 0.000 0.718 206 A CB 1.811 20.972 19.000 0.269 0.000 1.307 206 A HN 0.625 nan 8.150 nan 0.000 0.408 207 E N 1.158 121.516 120.200 0.264 0.000 2.257 207 E HA 0.443 4.793 4.350 0.000 0.000 0.278 207 E C -1.416 175.276 176.600 0.154 0.000 1.049 207 E CA 0.142 56.698 56.400 0.259 0.000 0.876 207 E CB 0.728 30.562 29.700 0.225 0.000 1.035 207 E HN 0.392 nan 8.360 nan 0.000 0.419 208 V N 3.048 123.032 119.914 0.115 0.000 2.612 208 V HA 0.382 4.503 4.120 0.000 0.000 0.301 208 V C 0.676 176.798 176.094 0.045 0.000 1.059 208 V CA -0.317 62.031 62.300 0.081 0.000 0.886 208 V CB 1.470 33.344 31.823 0.086 0.000 1.007 208 V HN 0.862 nan 8.190 nan 0.000 0.426 209 G N 3.074 111.892 108.800 0.031 0.000 2.249 209 G HA2 0.080 4.041 3.960 0.000 0.000 0.273 209 G HA3 0.080 4.041 3.960 0.000 0.000 0.273 209 G C 1.204 176.096 174.900 -0.014 0.000 1.036 209 G CA 0.819 45.924 45.100 0.009 0.000 0.824 209 G HN 2.515 nan 8.290 nan 0.000 0.504 210 G N -2.521 106.267 108.800 -0.019 0.000 2.148 210 G HA2 0.244 4.204 3.960 0.000 0.000 0.254 210 G HA3 0.244 4.204 3.960 0.000 0.000 0.254 210 G C 0.566 175.383 174.900 -0.139 0.000 0.981 210 G CA 1.269 46.332 45.100 -0.061 0.000 0.670 210 G HN 2.434 nan 8.290 nan 0.000 0.528 211 A N -0.738 122.012 122.820 -0.116 0.000 2.454 211 A HA 0.810 5.130 4.320 0.000 0.000 0.302 211 A C -0.322 177.236 177.584 -0.045 0.000 1.079 211 A CA -0.872 51.041 52.037 -0.206 0.000 0.731 211 A CB 0.946 19.883 19.000 -0.106 0.000 1.299 211 A HN 0.630 nan 8.150 nan 0.000 0.413 212 F N 1.717 121.711 119.950 0.074 0.000 2.466 212 F HA 0.297 4.824 4.527 0.000 0.000 0.363 212 F C 0.751 176.580 175.800 0.048 0.000 1.109 212 F CA 0.179 58.229 58.000 0.084 0.000 1.161 212 F CB 0.945 40.035 39.000 0.149 0.000 1.117 212 F HN 0.412 nan 8.300 nan 0.000 0.539 213 T N 3.329 118.021 114.554 0.230 0.000 2.794 213 T HA 0.129 4.479 4.350 0.000 0.000 0.280 213 T C -0.359 174.384 174.700 0.072 0.000 0.987 213 T CA -0.868 61.306 62.100 0.124 0.000 0.993 213 T CB 0.802 69.730 68.868 0.101 0.000 0.939 213 T HN 0.318 nan 8.240 nan 0.000 0.449 214 D N 2.285 122.711 120.400 0.042 0.000 2.472 214 D HA 0.100 4.740 4.640 0.000 0.000 0.237 214 D C -0.145 176.169 176.300 0.023 0.000 1.141 214 D CA 0.395 54.393 54.000 -0.003 0.000 0.875 214 D CB 0.563 41.355 40.800 -0.012 0.000 1.192 214 D HN 0.361 nan 8.370 nan 0.000 0.450 215 L N 4.472 125.697 121.223 0.003 0.000 2.457 215 L HA 0.270 4.610 4.340 0.000 0.000 0.252 215 L C -2.197 174.726 176.870 0.088 0.000 1.132 215 L CA -1.602 53.267 54.840 0.049 0.000 0.938 215 L CB 1.546 43.573 42.059 -0.053 0.000 1.246 215 L HN 0.116 nan 8.230 nan 0.000 0.476 216 P HA -0.003 nan 4.420 nan 0.000 0.276 216 P C -0.639 176.771 177.300 0.184 0.000 1.244 216 P CA -0.386 62.776 63.100 0.103 0.000 0.801 216 P CB 0.808 32.535 31.700 0.046 0.000 1.006 217 Y N 2.561 122.881 120.300 0.033 0.000 2.811 217 Y HA -0.021 4.529 4.550 0.000 0.000 0.334 217 Y C 0.282 176.174 175.900 -0.014 0.000 1.247 217 Y CA 0.738 58.859 58.100 0.036 0.000 1.526 217 Y CB 0.333 38.805 38.460 0.021 0.000 1.284 217 Y HN 0.225 nan 8.280 nan 0.000 0.586 218 R N 8.149 128.328 120.500 -0.536 0.000 2.502 218 R HA 0.198 4.539 4.340 0.000 0.000 0.300 218 R C -2.139 173.700 176.300 -0.768 0.000 0.984 218 R CA -1.761 53.962 56.100 -0.627 0.000 0.882 218 R CB 1.780 31.788 30.300 -0.487 0.000 1.180 218 R HN 0.499 nan 8.270 nan 0.000 0.444 219 P HA -0.107 nan 4.420 nan 0.000 0.223 219 P C 0.281 177.447 177.300 -0.223 0.000 1.151 219 P CA 1.136 63.934 63.100 -0.503 0.000 0.787 219 P CB 0.379 31.937 31.700 -0.237 0.000 0.788 220 D N -0.987 119.287 120.400 -0.209 0.000 2.395 220 D HA 0.303 4.943 4.640 0.000 0.000 0.213 220 D C 0.307 176.556 176.300 -0.085 0.000 1.110 220 D CA -0.338 53.591 54.000 -0.119 0.000 0.835 220 D CB 0.518 41.249 40.800 -0.114 0.000 0.965 220 D HN 0.042 nan 8.370 nan 0.000 0.505 221 A N -0.083 122.683 122.820 -0.091 0.000 2.587 221 A HA 0.565 4.885 4.320 0.000 0.000 0.293 221 A C -1.443 176.171 177.584 0.050 0.000 1.087 221 A CA -0.772 51.262 52.037 -0.005 0.000 0.692 221 A CB 2.254 21.257 19.000 0.004 0.000 1.291 221 A HN 0.055 nan 8.150 nan 0.000 0.407 222 V N 1.645 121.600 119.914 0.070 0.000 2.612 222 V HA 0.678 4.799 4.120 0.000 0.000 0.301 222 V C -0.804 175.271 176.094 -0.031 0.000 1.046 222 V CA -0.729 61.589 62.300 0.029 0.000 0.946 222 V CB 1.422 33.233 31.823 -0.020 0.000 1.003 222 V HN 1.022 nan 8.190 nan 0.000 0.459 223 L N 6.904 128.010 121.223 -0.194 0.000 2.292 223 L HA 0.575 4.915 4.340 0.000 0.000 0.284 223 L C -0.476 176.052 176.870 -0.571 0.000 1.065 223 L CA 0.339 54.837 54.840 -0.570 0.000 0.806 223 L CB 1.433 43.083 42.059 -0.681 0.000 1.175 223 L HN 0.479 nan 8.230 nan 0.000 0.431 224 V N 6.045 125.510 119.914 -0.748 0.000 2.370 224 V HA 0.413 4.533 4.120 0.000 0.000 0.283 224 V C -0.431 175.197 176.094 -0.777 0.000 1.023 224 V CA -0.405 61.451 62.300 -0.741 0.000 0.857 224 V CB 1.028 32.239 31.823 -1.020 0.000 0.985 224 V HN 0.499 nan 8.190 nan 0.000 0.443 225 F N 2.590 122.336 119.950 -0.340 0.000 2.436 225 F HA 0.486 5.013 4.527 0.000 0.000 0.340 225 F C 0.651 176.391 175.800 -0.100 0.000 1.113 225 F CA -0.702 57.150 58.000 -0.246 0.000 1.022 225 F CB 1.141 39.984 39.000 -0.262 0.000 1.128 225 F HN 0.381 nan 8.300 nan 0.000 0.466 226 C N 2.523 121.923 119.300 0.167 0.000 2.601 226 C HA 0.651 5.111 4.460 0.000 0.000 0.409 226 C C 1.016 176.141 174.990 0.224 0.000 1.293 226 C CA -0.511 58.618 59.018 0.186 0.000 2.101 226 C CB -0.193 27.650 27.740 0.172 0.000 2.639 226 C HN 0.978 nan 8.230 nan 0.000 0.592 227 G N 0.908 109.854 108.800 0.243 0.000 2.601 227 G HA2 0.534 4.494 3.960 0.000 0.000 0.317 227 G HA3 0.534 4.494 3.960 0.000 0.000 0.317 227 G C 0.718 175.810 174.900 0.320 0.000 1.246 227 G CA 0.154 45.430 45.100 0.293 0.000 1.012 227 G HN 0.940 nan 8.290 nan 0.000 0.494 228 A N -0.418 122.661 122.820 0.431 0.000 2.070 228 A HA 0.018 4.338 4.320 0.000 0.000 0.220 228 A C 2.148 180.009 177.584 0.461 0.000 1.159 228 A CA 0.949 53.305 52.037 0.531 0.000 0.656 228 A CB -0.317 19.168 19.000 0.809 0.000 0.800 228 A HN 0.465 nan 8.150 nan 0.000 0.453 229 I N -0.286 120.500 120.570 0.360 0.000 2.394 229 I HA -0.195 3.975 4.170 0.000 0.000 0.251 229 I C 2.813 179.042 176.117 0.187 0.000 1.136 229 I CA 1.293 62.738 61.300 0.240 0.000 1.425 229 I CB -1.384 36.733 38.000 0.194 0.000 1.079 229 I HN 0.377 nan 8.210 nan 0.000 0.425 230 A N 0.601 123.544 122.820 0.205 0.000 1.898 230 A HA -0.160 4.161 4.320 0.000 0.000 0.216 230 A C 2.402 180.070 177.584 0.139 0.000 1.181 230 A CA 2.127 54.261 52.037 0.161 0.000 0.620 230 A CB -0.939 18.157 19.000 0.161 0.000 0.819 230 A HN 0.378 nan 8.150 nan 0.000 0.442 231 T N 0.281 114.949 114.554 0.189 0.000 2.684 231 T HA -0.169 4.181 4.350 0.000 0.000 0.267 231 T C 1.840 176.661 174.700 0.202 0.000 1.036 231 T CA 1.619 63.834 62.100 0.190 0.000 1.148 231 T CB -0.416 68.592 68.868 0.233 0.000 0.863 231 T HN 0.299 nan 8.240 nan 0.000 0.436 232 L N 1.047 122.385 121.223 0.191 0.000 1.976 232 L HA 0.015 4.355 4.340 0.000 0.000 0.209 232 L C 2.566 179.432 176.870 -0.007 0.000 1.071 232 L CA 1.510 56.306 54.840 -0.073 0.000 0.746 232 L CB -0.969 40.778 42.059 -0.521 0.000 0.890 232 L HN 0.115 nan 8.230 nan 0.000 0.432 233 V N -0.536 119.410 119.914 0.053 0.000 2.515 233 V HA -0.221 3.899 4.120 0.000 0.000 0.250 233 V C 2.360 178.457 176.094 0.005 0.000 1.058 233 V CA 2.142 64.475 62.300 0.054 0.000 1.064 233 V CB -0.547 31.194 31.823 -0.138 0.000 0.675 233 V HN 0.845 nan 8.190 nan 0.000 0.461 234 T N -2.802 111.761 114.554 0.015 0.000 3.129 234 T HA 0.270 4.621 4.350 0.000 0.000 0.251 234 T C 1.415 176.127 174.700 0.020 0.000 1.117 234 T CA 0.702 62.807 62.100 0.008 0.000 1.034 234 T CB 0.154 69.028 68.868 0.011 0.000 0.968 234 T HN 1.325 nan 8.240 nan 0.000 0.526 235 G N 0.764 109.585 108.800 0.035 0.000 2.176 235 G HA2 0.137 4.098 3.960 0.000 0.000 0.252 235 G HA3 0.137 4.098 3.960 0.000 0.000 0.252 235 G C 0.954 175.879 174.900 0.043 0.000 1.024 235 G CA 0.200 45.323 45.100 0.038 0.000 0.755 235 G HN 1.813 nan 8.290 nan 0.000 0.507 236 G N -1.577 107.258 108.800 0.058 0.000 2.132 236 G HA2 -0.242 3.719 3.960 0.000 0.000 0.234 236 G HA3 -0.242 3.719 3.960 0.000 0.000 0.234 236 G C 0.728 175.638 174.900 0.017 0.000 0.989 236 G CA 1.046 46.172 45.100 0.042 0.000 0.676 236 G HN 0.959 nan 8.290 nan 0.000 0.522 237 Q N -0.910 118.898 119.800 0.013 0.000 2.403 237 Q HA 0.341 4.681 4.340 0.000 0.000 0.203 237 Q C 0.444 176.434 176.000 -0.018 0.000 0.932 237 Q CA 0.723 56.521 55.803 -0.009 0.000 0.945 237 Q CB 0.993 29.721 28.738 -0.016 0.000 1.045 237 Q HN 0.458 nan 8.270 nan 0.000 0.511 238 V N 1.121 121.038 119.914 0.005 0.000 2.577 238 V HA 0.228 4.348 4.120 0.000 0.000 0.303 238 V C -0.445 175.666 176.094 0.029 0.000 1.042 238 V CA -1.078 61.228 62.300 0.010 0.000 0.872 238 V CB 2.010 33.853 31.823 0.033 0.000 0.998 238 V HN -0.006 nan 8.190 nan 0.000 0.423 239 K N 3.052 123.467 120.400 0.024 0.000 2.298 239 K HA 0.635 4.955 4.320 0.000 0.000 0.280 239 K C 0.041 176.678 176.600 0.062 0.000 1.032 239 K CA -0.204 56.097 56.287 0.023 0.000 0.958 239 K CB 1.049 33.563 32.500 0.023 0.000 0.978 239 K HN 0.893 nan 8.250 nan 0.000 0.472 240 A N 6.825 129.671 122.820 0.043 0.000 2.444 240 A HA 0.351 4.671 4.320 0.000 0.000 0.332 240 A C -2.347 175.278 177.584 0.068 0.000 1.430 240 A CA -1.600 50.495 52.037 0.098 0.000 0.975 240 A CB 0.087 19.166 19.000 0.131 0.000 1.147 240 A HN 0.583 nan 8.150 nan 0.000 0.524 241 P HA 0.247 nan 4.420 nan 0.000 0.278 241 P C -0.420 176.962 177.300 0.136 0.000 1.238 241 P CA -0.315 62.847 63.100 0.104 0.000 0.794 241 P CB 0.885 32.675 31.700 0.150 0.000 0.955 242 R N 2.192 122.762 120.500 0.117 0.000 2.543 242 R HA 0.302 4.642 4.340 0.000 0.000 0.277 242 R C 0.647 176.982 176.300 0.058 0.000 1.074 242 R CA 0.031 56.184 56.100 0.089 0.000 1.076 242 R CB 0.215 30.577 30.300 0.102 0.000 0.993 242 R HN 0.747 nan 8.270 nan 0.000 0.459 243 H N 0.540 119.429 119.070 -0.301 0.000 2.990 243 H HA 0.422 4.978 4.556 0.000 0.000 0.336 243 H C -1.032 174.084 175.328 -0.354 0.000 1.306 243 H CA -0.965 54.857 56.048 -0.377 0.000 1.118 243 H CB 1.738 31.138 29.762 -0.602 0.000 1.856 243 H HN 0.860 nan 8.280 nan 0.000 0.538 244 H N -1.235 117.682 119.070 -0.255 0.000 2.981 244 H HA 0.551 5.107 4.556 0.000 0.000 0.327 244 H C -1.799 173.476 175.328 -0.087 0.000 1.342 244 H CA -0.924 54.998 56.048 -0.211 0.000 1.123 244 H CB 1.571 31.195 29.762 -0.230 0.000 1.851 244 H HN 0.382 nan 8.280 nan 0.000 0.531 245 V N 1.295 121.279 119.914 0.116 0.000 2.350 245 V HA 0.517 4.637 4.120 0.000 0.000 0.285 245 V C 0.742 176.923 176.094 0.147 0.000 1.014 245 V CA -0.375 61.962 62.300 0.062 0.000 0.831 245 V CB 0.490 32.323 31.823 0.017 0.000 1.000 245 V HN 0.990 nan 8.190 nan 0.000 0.433 246 A N 4.160 127.084 122.820 0.172 0.000 2.346 246 A HA 0.857 5.177 4.320 0.000 0.000 0.252 246 A C 0.421 178.193 177.584 0.314 0.000 1.089 246 A CA 0.210 52.389 52.037 0.238 0.000 0.797 246 A CB 0.672 19.833 19.000 0.267 0.000 1.047 246 A HN 1.328 nan 8.150 nan 0.000 0.494 247 A N 1.714 124.684 122.820 0.249 0.000 2.350 247 A HA 0.786 5.107 4.320 0.000 0.000 0.324 247 A C -2.314 175.166 177.584 -0.173 0.000 1.118 247 A CA -1.751 50.328 52.037 0.069 0.000 0.783 247 A CB 0.410 19.426 19.000 0.027 0.000 1.236 247 A HN 0.714 nan 8.150 nan 0.000 0.457 248 P HA 0.246 nan 4.420 nan 0.000 0.272 248 P C 1.101 178.187 177.300 -0.357 0.000 1.248 248 P CA 0.237 62.749 63.100 -0.980 0.000 0.799 248 P CB 0.393 31.570 31.700 -0.872 0.000 0.997 249 R N 0.522 120.867 120.500 -0.259 0.000 2.062 249 R HA 0.204 4.544 4.340 0.000 0.000 0.226 249 R C 2.264 178.511 176.300 -0.088 0.000 1.125 249 R CA 3.219 59.258 56.100 -0.102 0.000 0.966 249 R CB -1.634 28.641 30.300 -0.040 0.000 0.861 249 R HN 0.754 nan 8.270 nan 0.000 0.433 250 R N -3.080 117.359 120.500 -0.102 0.000 1.523 250 R HA -0.087 4.254 4.340 0.000 0.000 0.204 250 R C 2.198 178.468 176.300 -0.049 0.000 0.639 250 R CA 1.607 57.668 56.100 -0.066 0.000 2.050 250 R CB -1.951 28.325 30.300 -0.039 0.000 1.228 250 R HN 1.027 nan 8.270 nan 0.000 0.487 251 D N 0.794 121.172 120.400 -0.036 0.000 2.228 251 D HA -0.110 4.531 4.640 0.000 0.000 0.203 251 D C 1.662 177.945 176.300 -0.029 0.000 0.988 251 D CA 1.626 55.614 54.000 -0.020 0.000 0.864 251 D CB -0.220 40.579 40.800 -0.002 0.000 0.928 251 D HN 0.779 nan 8.370 nan 0.000 0.469 252 Q N -1.775 117.982 119.800 -0.073 0.000 2.159 252 Q HA 0.436 4.777 4.340 0.000 0.000 0.217 252 Q C 1.651 177.550 176.000 -0.167 0.000 0.818 252 Q CA 0.339 56.079 55.803 -0.105 0.000 1.008 252 Q CB 1.208 29.861 28.738 -0.141 0.000 1.148 252 Q HN 0.716 nan 8.270 nan 0.000 0.491 253 I N -0.308 120.186 120.570 -0.128 0.000 3.861 253 I HA 0.530 4.700 4.170 0.000 0.000 0.329 253 I C 0.855 176.939 176.117 -0.054 0.000 1.321 253 I CA 0.132 61.365 61.300 -0.111 0.000 1.126 253 I CB -0.346 37.597 38.000 -0.095 0.000 1.018 253 I HN 0.145 nan 8.210 nan 0.000 0.407 254 A N 0.244 123.044 122.820 -0.034 0.000 2.260 254 A HA 0.660 4.980 4.320 0.000 0.000 0.314 254 A C 1.311 178.896 177.584 0.003 0.000 1.257 254 A CA 0.120 52.153 52.037 -0.007 0.000 0.871 254 A CB -0.077 18.924 19.000 0.002 0.000 1.166 254 A HN 2.127 nan 8.150 nan 0.000 0.522 255 G N 1.786 110.596 108.800 0.017 0.000 2.182 255 G HA2 -0.192 3.768 3.960 0.000 0.000 0.248 255 G HA3 -0.192 3.768 3.960 0.000 0.000 0.248 255 G C 0.757 175.676 174.900 0.031 0.000 1.042 255 G CA 0.936 46.056 45.100 0.033 0.000 0.775 255 G HN 1.994 nan 8.290 nan 0.000 0.501 256 S N -0.923 114.780 115.700 0.007 0.000 2.556 256 S HA 0.464 4.935 4.470 0.000 0.000 0.216 256 S C 1.435 176.040 174.600 0.010 0.000 0.970 256 S CA 0.949 59.145 58.200 -0.007 0.000 0.912 256 S CB 0.239 63.385 63.200 -0.089 0.000 0.790 256 S HN 1.989 nan 8.310 nan 0.000 0.504 257 S N 1.948 117.658 115.700 0.016 0.000 2.576 257 S HA 0.461 4.932 4.470 0.000 0.000 0.272 257 S C -0.031 174.580 174.600 0.019 0.000 1.352 257 S CA -0.660 57.533 58.200 -0.011 0.000 1.021 257 S CB 0.424 63.632 63.200 0.014 0.000 0.887 257 S HN 0.899 nan 8.310 nan 0.000 0.542 258 R N -0.494 120.009 120.500 0.004 0.000 2.712 258 R HA 0.617 4.957 4.340 0.000 0.000 0.272 258 R C -1.462 174.936 176.300 0.163 0.000 1.032 258 R CA -0.647 55.476 56.100 0.038 0.000 0.874 258 R CB 0.834 31.087 30.300 -0.078 0.000 1.256 258 R HN 0.832 nan 8.270 nan 0.000 0.468 259 T N -1.212 113.431 114.554 0.148 0.000 2.906 259 T HA 0.733 5.083 4.350 0.000 0.000 0.295 259 T C -0.701 174.008 174.700 0.014 0.000 1.075 259 T CA -0.480 61.700 62.100 0.134 0.000 1.005 259 T CB 1.787 70.706 68.868 0.085 0.000 1.136 259 T HN 0.917 nan 8.240 nan 0.000 0.498 260 S N 0.572 116.224 115.700 -0.080 0.000 2.540 260 S HA 0.688 5.158 4.470 0.000 0.000 0.275 260 S C -0.925 173.619 174.600 -0.093 0.000 1.123 260 S CA -0.889 57.300 58.200 -0.017 0.000 0.907 260 S CB 1.714 64.971 63.200 0.096 0.000 1.081 260 S HN 0.743 nan 8.310 nan 0.000 0.476 261 S N 1.682 117.465 115.700 0.137 0.000 2.438 261 S HA 0.580 5.050 4.470 0.000 0.000 0.316 261 S C -0.665 174.056 174.600 0.203 0.000 1.084 261 S CA -0.595 57.810 58.200 0.341 0.000 1.107 261 S CB 0.893 64.434 63.200 0.570 0.000 0.981 261 S HN 0.672 nan 8.310 nan 0.000 0.466 262 V N 4.831 124.825 119.914 0.133 0.000 2.378 262 V HA 0.432 4.553 4.120 0.000 0.000 0.288 262 V C -0.859 175.132 176.094 -0.172 0.000 1.016 262 V CA -0.677 61.579 62.300 -0.074 0.000 0.840 262 V CB 0.822 32.531 31.823 -0.190 0.000 0.994 262 V HN 0.821 nan 8.190 nan 0.000 0.431 263 F N 6.045 125.830 119.950 -0.276 0.000 2.361 263 F HA 0.633 5.160 4.527 0.000 0.000 0.364 263 F C -0.486 175.173 175.800 -0.235 0.000 1.117 263 F CA -1.003 56.857 58.000 -0.233 0.000 1.071 263 F CB 0.745 39.632 39.000 -0.189 0.000 1.188 263 F HN 0.378 nan 8.300 nan 0.000 0.464 264 F N 7.245 127.030 119.950 -0.274 0.000 2.391 264 F HA 0.340 4.867 4.527 0.001 0.000 0.359 264 F C -0.303 175.340 175.800 -0.261 0.000 1.122 264 F CA -1.016 56.891 58.000 -0.155 0.000 1.120 264 F CB 1.115 40.026 39.000 -0.147 0.000 1.142 264 F HN 0.257 nan 8.300 nan 0.000 0.483 265 L N 6.288 127.615 121.223 0.173 0.000 2.282 265 L HA 0.401 4.741 4.340 0.000 0.000 0.287 265 L C -0.404 176.463 176.870 -0.005 0.000 1.075 265 L CA -0.089 54.827 54.840 0.126 0.000 0.839 265 L CB -0.142 42.049 42.059 0.221 0.000 1.219 265 L HN 0.505 nan 8.230 nan 0.000 0.434 266 R N 6.375 126.798 120.500 -0.129 0.000 2.514 266 R HA 0.546 4.887 4.340 0.000 0.000 0.301 266 R C -2.441 173.680 176.300 -0.297 0.000 0.962 266 R CA -1.918 54.059 56.100 -0.205 0.000 0.882 266 R CB 1.121 31.249 30.300 -0.287 0.000 1.143 266 R HN 0.432 nan 8.270 nan 0.000 0.452 267 P HA -0.049 nan 4.420 nan 0.000 0.272 267 P C -0.779 176.385 177.300 -0.228 0.000 1.230 267 P CA -0.327 62.486 63.100 -0.480 0.000 0.788 267 P CB 0.507 31.859 31.700 -0.580 0.000 0.949 268 N N 0.367 119.030 118.700 -0.061 0.000 2.374 268 N HA -0.009 4.732 4.740 0.000 0.000 0.241 268 N C 1.631 177.266 175.510 0.207 0.000 1.262 268 N CA 0.181 53.300 53.050 0.114 0.000 0.880 268 N CB 0.208 38.777 38.487 0.138 0.000 1.105 268 N HN 0.434 nan 8.380 nan 0.000 0.438 269 A N 1.479 124.453 122.820 0.256 0.000 1.986 269 A HA -0.223 4.097 4.320 0.000 0.000 0.220 269 A C 1.311 179.081 177.584 0.310 0.000 1.171 269 A CA 1.976 54.198 52.037 0.308 0.000 0.640 269 A CB -0.331 18.776 19.000 0.178 0.000 0.811 269 A HN 0.803 nan 8.150 nan 0.000 0.451 270 D N -1.649 118.899 120.400 0.247 0.000 2.328 270 D HA 0.015 4.655 4.640 0.000 0.000 0.226 270 D C 0.396 176.850 176.300 0.257 0.000 1.066 270 D CA -0.635 53.488 54.000 0.205 0.000 0.861 270 D CB -0.755 40.130 40.800 0.142 0.000 0.912 270 D HN 0.279 nan 8.370 nan 0.000 0.521 271 F N 2.396 122.485 119.950 0.232 0.000 2.602 271 F HA 0.234 4.762 4.527 0.001 0.000 0.385 271 F C -0.288 175.697 175.800 0.308 0.000 1.063 271 F CA -0.010 58.163 58.000 0.289 0.000 1.233 271 F CB 0.416 39.617 39.000 0.334 0.000 1.067 271 F HN -0.266 nan 8.300 nan 0.000 0.564 272 T N 8.493 122.753 114.554 -0.491 0.000 2.829 272 T HA 0.633 4.984 4.350 0.000 0.000 0.280 272 T C -0.932 173.403 174.700 -0.608 0.000 0.999 272 T CA -0.219 61.587 62.100 -0.490 0.000 0.983 272 T CB 0.925 69.662 68.868 -0.218 0.000 0.968 272 T HN 0.487 nan 8.240 nan 0.000 0.446 273 F N -0.601 119.021 119.950 -0.548 0.000 2.664 273 F HA 0.797 5.325 4.527 0.002 0.000 0.317 273 F C -0.067 175.594 175.800 -0.232 0.000 1.108 273 F CA -1.392 56.371 58.000 -0.394 0.000 0.957 273 F CB 1.147 39.877 39.000 -0.449 0.000 1.365 273 F HN 0.408 nan 8.300 nan 0.000 0.475 274 S N 1.024 116.739 115.700 0.027 0.000 2.481 274 S HA 0.299 4.769 4.470 0.000 0.000 0.276 274 S C 0.776 175.421 174.600 0.074 0.000 1.247 274 S CA -0.530 57.663 58.200 -0.012 0.000 1.053 274 S CB 0.727 63.936 63.200 0.014 0.000 0.925 274 S HN 0.602 nan 8.310 nan 0.000 0.491 275 V N 8.113 128.006 119.914 -0.036 0.000 2.261 275 V HA -0.062 4.058 4.120 0.000 0.000 0.246 275 V C -0.585 175.535 176.094 0.042 0.000 1.047 275 V CA 1.508 63.820 62.300 0.020 0.000 1.015 275 V CB -1.619 30.180 31.823 -0.041 0.000 0.642 275 V HN 0.710 nan 8.190 nan 0.000 0.446 276 P HA -0.173 nan 4.420 nan 0.000 0.216 276 P C 1.974 179.297 177.300 0.039 0.000 1.150 276 P CA 1.354 64.469 63.100 0.026 0.000 0.837 276 P CB -0.099 31.608 31.700 0.011 0.000 0.786 277 L N -0.075 121.173 121.223 0.041 0.000 2.083 277 L HA -0.087 4.254 4.340 0.000 0.000 0.209 277 L C 2.428 179.335 176.870 0.062 0.000 1.083 277 L CA 2.007 56.874 54.840 0.046 0.000 0.752 277 L CB -1.519 40.564 42.059 0.040 0.000 0.899 277 L HN -0.093 nan 8.230 nan 0.000 0.433 278 A N -0.381 122.473 122.820 0.057 0.000 1.883 278 A HA -0.242 4.078 4.320 0.000 0.000 0.217 278 A C 2.427 180.114 177.584 0.172 0.000 1.186 278 A CA 1.912 53.970 52.037 0.035 0.000 0.624 278 A CB -0.575 18.351 19.000 -0.123 0.000 0.822 278 A HN 0.502 nan 8.150 nan 0.000 0.444 279 R N -0.477 120.088 120.500 0.109 0.000 2.091 279 R HA -0.152 4.188 4.340 0.000 0.000 0.238 279 R C 2.073 178.420 176.300 0.078 0.000 1.136 279 R CA 1.650 57.809 56.100 0.098 0.000 0.959 279 R CB -0.369 29.971 30.300 0.067 0.000 0.856 279 R HN 0.677 nan 8.270 nan 0.000 0.437 280 E N -0.146 120.093 120.200 0.064 0.000 2.265 280 E HA -0.172 4.178 4.350 0.000 0.000 0.196 280 E C 1.501 178.122 176.600 0.035 0.000 0.996 280 E CA 1.217 57.642 56.400 0.041 0.000 0.832 280 E CB 0.003 29.724 29.700 0.034 0.000 0.756 280 E HN 0.542 nan 8.360 nan 0.000 0.491 281 C N -2.208 117.130 119.300 0.064 0.000 2.778 281 C HA 0.691 5.152 4.460 0.000 0.000 0.294 281 C C 1.450 176.378 174.990 -0.102 0.000 1.331 281 C CA -0.196 58.832 59.018 0.017 0.000 1.741 281 C CB -0.313 27.463 27.740 0.061 0.000 2.106 281 C HN 0.415 nan 8.230 nan 0.000 0.603 282 G N 0.115 108.867 108.800 -0.080 0.000 2.211 282 G HA2 -0.148 3.813 3.960 0.000 0.000 0.201 282 G HA3 -0.148 3.813 3.960 0.000 0.000 0.201 282 G C -0.347 174.425 174.900 -0.213 0.000 0.997 282 G CA -0.344 44.646 45.100 -0.184 0.000 0.652 282 G HN 0.448 nan 8.290 nan 0.000 0.500 283 F N 1.961 121.901 119.950 -0.016 0.000 2.445 283 F HA 0.464 4.991 4.527 0.001 0.000 0.359 283 F C 0.762 176.595 175.800 0.055 0.000 1.101 283 F CA -0.567 57.439 58.000 0.011 0.000 1.177 283 F CB 1.209 40.112 39.000 -0.162 0.000 1.110 283 F HN -0.034 nan 8.300 nan 0.000 0.522 284 D N 4.144 124.706 120.400 0.270 0.000 2.845 284 D HA 0.100 4.741 4.640 0.000 0.000 0.235 284 D C -0.328 176.116 176.300 0.240 0.000 1.158 284 D CA -0.100 54.020 54.000 0.199 0.000 0.990 284 D CB -0.201 40.692 40.800 0.155 0.000 1.094 284 D HN 0.214 nan 8.370 nan 0.000 0.486 285 V N -0.120 119.934 119.914 0.232 0.000 2.775 285 V HA 0.422 4.542 4.120 0.000 0.000 0.299 285 V C 0.521 176.714 176.094 0.165 0.000 1.062 285 V CA -0.655 61.788 62.300 0.237 0.000 1.063 285 V CB 1.406 33.330 31.823 0.168 0.000 0.994 285 V HN 0.325 nan 8.190 nan 0.000 0.483 286 S N 4.757 120.557 115.700 0.165 0.000 2.217 286 S HA 0.679 5.149 4.470 0.000 0.000 0.168 286 S C -0.656 173.999 174.600 0.091 0.000 1.526 286 S CA -0.572 57.691 58.200 0.105 0.000 1.150 286 S CB -0.570 62.682 63.200 0.087 0.000 1.158 286 S HN 0.674 nan 8.310 nan 0.000 0.473 287 L N 1.677 122.946 121.223 0.077 0.000 2.381 287 L HA 0.557 4.897 4.340 0.000 0.000 0.274 287 L C -0.495 176.383 176.870 0.014 0.000 0.988 287 L CA -0.711 54.156 54.840 0.046 0.000 0.824 287 L CB 1.815 43.899 42.059 0.041 0.000 1.263 287 L HN 0.308 nan 8.230 nan 0.000 0.410 288 D N 1.695 122.095 120.400 -0.000 0.000 2.313 288 D HA 0.582 5.222 4.640 0.000 0.000 0.247 288 D C 0.561 176.845 176.300 -0.028 0.000 1.094 288 D CA 1.276 55.271 54.000 -0.009 0.000 0.925 288 D CB 1.443 42.238 40.800 -0.009 0.000 1.188 288 D HN 0.767 nan 8.370 nan 0.000 0.430 289 G N 2.391 111.175 108.800 -0.027 0.000 2.796 289 G HA2 -0.215 3.745 3.960 0.000 0.000 0.226 289 G HA3 -0.215 3.745 3.960 0.000 0.000 0.226 289 G C 0.478 175.343 174.900 -0.057 0.000 1.381 289 G CA -0.019 45.056 45.100 -0.041 0.000 0.867 289 G HN 0.522 nan 8.290 nan 0.000 0.552 290 E N -0.356 119.802 120.200 -0.069 0.000 2.364 290 E HA 0.166 4.517 4.350 0.000 0.000 0.196 290 E C 1.664 178.190 176.600 -0.124 0.000 0.990 290 E CA 1.543 57.898 56.400 -0.075 0.000 0.886 290 E CB 0.376 30.043 29.700 -0.056 0.000 0.866 290 E HN 1.024 nan 8.360 nan 0.000 0.493 291 T N -1.758 112.693 114.554 -0.171 0.000 2.916 291 T HA 0.840 5.191 4.350 0.000 0.000 0.292 291 T C -0.402 174.067 174.700 -0.384 0.000 1.055 291 T CA -0.680 61.248 62.100 -0.287 0.000 1.009 291 T CB 2.597 71.324 68.868 -0.234 0.000 1.118 291 T HN 0.022 nan 8.240 nan 0.000 0.497 292 A N 1.096 123.497 122.820 -0.698 0.000 2.602 292 A HA 0.912 5.232 4.320 0.000 0.000 0.290 292 A C 0.032 177.151 177.584 -0.775 0.000 1.114 292 A CA -0.630 51.012 52.037 -0.658 0.000 0.683 292 A CB 1.152 19.758 19.000 -0.657 0.000 1.281 292 A HN 1.486 nan 8.150 nan 0.000 0.416 293 T N -2.339 112.022 114.554 -0.321 0.000 2.952 293 T HA 0.516 4.866 4.350 0.000 0.000 0.286 293 T C 0.796 175.667 174.700 0.285 0.000 1.024 293 T CA -0.077 61.991 62.100 -0.052 0.000 1.029 293 T CB 0.715 69.610 68.868 0.046 0.000 1.094 293 T HN 0.991 nan 8.240 nan 0.000 0.515 294 F N 0.883 121.026 119.950 0.321 0.000 2.126 294 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 294 F C 2.749 178.707 175.800 0.264 0.000 1.096 294 F CA 2.142 60.416 58.000 0.457 0.000 1.255 294 F CB -0.329 38.952 39.000 0.468 0.000 0.997 294 F HN 0.827 nan 8.300 nan 0.000 0.479 295 Q N 0.096 120.004 119.800 0.181 0.000 2.084 295 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 295 Q C 1.854 177.828 176.000 -0.043 0.000 0.978 295 Q CA 2.039 57.830 55.803 -0.020 0.000 0.844 295 Q CB -0.309 28.454 28.738 0.040 0.000 0.898 295 Q HN 0.387 nan 8.270 nan 0.000 0.426 296 D N -0.419 120.002 120.400 0.034 0.000 2.133 296 D HA -0.189 4.451 4.640 0.000 0.000 0.195 296 D C 1.312 177.667 176.300 0.092 0.000 0.997 296 D CA 1.162 55.183 54.000 0.035 0.000 0.840 296 D CB -0.386 40.424 40.800 0.015 0.000 0.947 296 D HN 0.473 nan 8.370 nan 0.000 0.452 297 W N 0.941 122.204 121.300 -0.063 0.000 2.444 297 W HA -0.002 4.658 4.660 -0.000 0.000 0.308 297 W C 1.821 178.236 176.519 -0.173 0.000 1.183 297 W CA 0.565 57.882 57.345 -0.047 0.000 1.340 297 W CB -0.244 29.259 29.460 0.072 0.000 1.138 297 W HN -0.199 nan 8.180 nan 0.000 0.510 298 I N 0.450 120.678 120.570 -0.570 0.000 3.035 298 I HA 0.233 4.403 4.170 0.000 0.000 0.271 298 I C 1.550 177.371 176.117 -0.492 0.000 1.190 298 I CA 1.619 62.425 61.300 -0.824 0.000 1.472 298 I CB -1.487 35.818 38.000 -1.160 0.000 1.116 298 I HN 0.169 nan 8.210 nan 0.000 0.443 299 G N 0.421 109.014 108.800 -0.346 0.000 2.548 299 G HA2 -0.116 3.844 3.960 0.000 0.000 0.208 299 G HA3 -0.116 3.844 3.960 0.000 0.000 0.208 299 G C 0.602 175.371 174.900 -0.218 0.000 1.308 299 G CA -0.329 44.631 45.100 -0.232 0.000 0.924 299 G HN 0.342 nan 8.290 nan 0.000 0.540 300 G N -0.430 108.275 108.800 -0.157 0.000 3.042 300 G HA2 0.398 4.359 3.960 0.000 0.000 0.212 300 G HA3 0.398 4.359 3.960 0.000 0.000 0.212 300 G C 0.428 175.253 174.900 -0.125 0.000 1.166 300 G CA 0.993 46.018 45.100 -0.125 0.000 0.767 300 G HN 0.746 nan 8.290 nan 0.000 0.546 301 N N -0.984 117.626 118.700 -0.149 0.000 2.284 301 N HA 0.444 5.184 4.740 0.000 0.000 0.300 301 N C -1.081 174.344 175.510 -0.142 0.000 1.047 301 N CA -0.740 52.246 53.050 -0.106 0.000 0.821 301 N CB 1.336 39.781 38.487 -0.069 0.000 1.337 301 N HN 0.033 nan 8.380 nan 0.000 0.482 302 Y N 0.938 121.234 120.300 -0.007 0.000 2.811 302 Y HA 0.081 4.632 4.550 0.001 0.000 0.334 302 Y C 0.187 176.039 175.900 -0.080 0.000 1.247 302 Y CA 0.270 58.379 58.100 0.014 0.000 1.526 302 Y CB 0.432 38.903 38.460 0.018 0.000 1.284 302 Y HN 0.119 nan 8.280 nan 0.000 0.586 303 V N 4.523 124.457 119.914 0.035 0.000 2.376 303 V HA 0.171 4.291 4.120 0.000 0.000 0.287 303 V C -0.012 176.021 176.094 -0.101 0.000 1.015 303 V CA -0.877 61.367 62.300 -0.093 0.000 0.834 303 V CB 1.404 33.105 31.823 -0.203 0.000 1.001 303 V HN 0.836 nan 8.190 nan 0.000 0.428 304 N N 3.879 122.453 118.700 -0.210 0.000 2.415 304 N HA 0.282 5.023 4.740 0.000 0.000 0.176 304 N C 0.232 175.528 175.510 -0.357 0.000 1.042 304 N CA 0.480 53.286 53.050 -0.406 0.000 0.902 304 N CB 0.483 38.531 38.487 -0.732 0.000 0.986 304 N HN 0.788 nan 8.380 nan 0.000 0.447 305 I N -3.381 117.012 120.570 -0.295 0.000 3.102 305 I HA 0.562 4.732 4.170 0.000 0.000 0.310 305 I C -1.345 174.569 176.117 -0.338 0.000 1.246 305 I CA -1.285 59.834 61.300 -0.302 0.000 0.979 305 I CB 2.454 40.164 38.000 -0.483 0.000 1.267 305 I HN -0.292 nan 8.210 nan 0.000 0.451 306 R N 2.467 122.713 120.500 -0.423 0.000 2.584 306 R HA 0.531 4.871 4.340 0.000 0.000 0.276 306 R C -1.288 174.836 176.300 -0.294 0.000 1.046 306 R CA -0.766 55.064 56.100 -0.450 0.000 0.906 306 R CB 1.681 31.577 30.300 -0.672 0.000 1.215 306 R HN 0.827 nan 8.270 nan 0.000 0.449 307 R N 2.458 122.901 120.500 -0.095 0.000 2.457 307 R HA 0.270 4.610 4.340 0.000 0.000 0.284 307 R C -0.073 176.317 176.300 0.149 0.000 1.024 307 R CA -0.573 55.560 56.100 0.054 0.000 1.025 307 R CB 0.772 31.097 30.300 0.042 0.000 1.063 307 R HN 0.620 nan 8.270 nan 0.000 0.493 308 T N 1.127 115.805 114.554 0.207 0.000 2.833 308 T HA -0.108 4.242 4.350 0.000 0.000 0.269 308 T C 1.307 176.070 174.700 0.105 0.000 1.054 308 T CA 1.833 64.044 62.100 0.186 0.000 1.135 308 T CB 0.051 68.996 68.868 0.130 0.000 0.869 308 T HN 0.610 nan 8.240 nan 0.000 0.466 309 S N 0.783 116.527 115.700 0.075 0.000 2.363 309 S HA 0.448 4.918 4.470 0.000 0.000 0.184 309 S C 0.950 175.572 174.600 0.036 0.000 1.256 309 S CA 1.019 59.247 58.200 0.045 0.000 1.818 309 S CB -0.249 62.969 63.200 0.031 0.000 0.781 309 S HN 0.793 nan 8.310 nan 0.000 0.371 310 K N 0.000 120.412 120.400 0.019 0.000 2.780 310 K HA 0.000 4.320 4.320 0.000 0.000 0.191 310 K CA 0.000 nan 56.287 nan 0.000 0.838 310 K CB 0.000 nan 32.500 nan 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543