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 1gq6_1_C DATA FIRST_RESID 9 DATA SEQUENCE SPRYAQIPTF MRLPHDPQPR GYDVVVIGAP YDGGTSYRPG ARFGPQAIRS DATA SEQUENCE ESGLIHGVGI DXXXGTFDLI NCVDAGDINL TPFDMNIAID TAQSHLSGLL DATA SEQUENCE KANAAFLMIG GDHSLTVAAL RAVAEQHGPL AVVHLDAHSD TNPAFYGGRY DATA SEQUENCE HHGTPFRHGI DEKLIDPAAM VQIGIRGHXX XXXXLDYARG HGVRVVTADE DATA SEQUENCE FGELGVGGTA DLIREKVGQR PVYVSVDIDV VDPAFAPGTG TPAPGGLLSR DATA SEQUENCE EVLALLRCVG DLKPVGFDVM EVSPLYDHGG ITSILATEIG AELLYQYARA DATA SEQUENCE H 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.508 174.600 -0.154 0.000 1.055 9 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 9 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 10 P HA 0.328 nan 4.420 nan 0.000 0.268 10 P C 0.648 177.631 177.300 -0.528 0.000 1.208 10 P CA -0.386 62.431 63.100 -0.472 0.000 0.777 10 P CB 0.463 31.633 31.700 -0.884 0.000 0.875 11 R N 0.510 120.775 120.500 -0.390 0.000 2.237 11 R HA -0.108 4.232 4.340 0.000 0.000 0.219 11 R C 1.472 177.669 176.300 -0.172 0.000 1.080 11 R CA 1.224 57.199 56.100 -0.209 0.000 0.995 11 R CB -0.439 29.795 30.300 -0.110 0.000 0.875 11 R HN 0.666 nan 8.270 nan 0.000 0.462 12 Y N -2.088 118.200 120.300 -0.020 0.000 2.482 12 Y HA 0.464 5.014 4.550 0.000 0.000 0.270 12 Y C 0.674 176.566 175.900 -0.013 0.000 1.152 12 Y CA -0.895 57.193 58.100 -0.020 0.000 1.292 12 Y CB -0.162 38.288 38.460 -0.017 0.000 1.070 12 Y HN -0.162 nan 8.280 nan 0.000 0.528 13 A N 1.187 123.863 122.820 -0.240 0.000 2.351 13 A HA 0.574 4.894 4.320 0.000 0.000 0.257 13 A C -0.211 177.351 177.584 -0.038 0.000 1.087 13 A CA -0.291 51.694 52.037 -0.086 0.000 0.798 13 A CB 0.231 19.129 19.000 -0.170 0.000 1.033 13 A HN 0.410 nan 8.150 nan 0.000 0.488 14 Q N -1.135 118.663 119.800 -0.003 0.000 1.900 14 Q HA -0.144 4.196 4.340 0.000 0.000 0.048 14 Q C -0.658 175.344 176.000 0.003 0.000 1.340 14 Q CA 0.500 56.301 55.803 -0.003 0.000 0.202 14 Q CB -1.023 27.706 28.738 -0.015 0.000 4.630 14 Q HN 0.792 nan 8.270 nan 0.000 0.299 15 I N 3.226 123.794 120.570 -0.004 0.000 2.683 15 I HA 0.002 4.172 4.170 0.000 0.000 0.286 15 I C -1.453 174.655 176.117 -0.014 0.000 1.175 15 I CA -1.093 60.200 61.300 -0.012 0.000 1.429 15 I CB 0.167 38.150 38.000 -0.029 0.000 1.371 15 I HN 0.253 nan 8.210 nan 0.000 0.569 16 P HA 0.105 nan 4.420 nan 0.000 0.270 16 P C -0.569 176.731 177.300 -0.000 0.000 1.242 16 P CA -0.205 62.896 63.100 0.001 0.000 0.768 16 P CB 0.305 32.015 31.700 0.016 0.000 0.820 17 T N -0.044 114.514 114.554 0.007 0.000 2.940 17 T HA 0.461 4.811 4.350 0.000 0.000 0.288 17 T C -0.242 174.503 174.700 0.075 0.000 1.045 17 T CA -0.942 61.184 62.100 0.042 0.000 1.018 17 T CB 0.779 69.670 68.868 0.037 0.000 1.151 17 T HN 0.097 nan 8.240 nan 0.000 0.529 18 F N 2.895 122.842 119.950 -0.005 0.000 2.557 18 F HA 0.259 4.786 4.527 0.000 0.000 0.384 18 F C 1.389 177.204 175.800 0.025 0.000 1.057 18 F CA -0.175 57.833 58.000 0.013 0.000 1.169 18 F CB -0.635 38.376 39.000 0.019 0.000 1.070 18 F HN 0.760 nan 8.300 nan 0.000 0.554 19 M N 5.395 124.649 119.600 -0.576 0.000 2.576 19 M HA -0.388 4.092 4.480 0.000 0.000 0.200 19 M C 0.722 176.965 176.300 -0.094 0.000 0.487 19 M CA 1.149 56.247 55.300 -0.337 0.000 0.553 19 M CB -1.337 31.108 32.600 -0.258 0.000 2.042 19 M HN 0.770 nan 8.290 nan 0.000 0.758 20 R N -2.566 117.883 120.500 -0.085 0.000 3.758 20 R HA -0.176 4.164 4.340 0.000 0.000 0.299 20 R C -0.240 176.031 176.300 -0.047 0.000 1.182 20 R CA 0.735 56.811 56.100 -0.041 0.000 0.809 20 R CB -2.318 27.967 30.300 -0.025 0.000 1.249 20 R HN 0.552 nan 8.270 nan 0.000 0.497 21 L N 1.195 122.370 121.223 -0.081 0.000 2.476 21 L HA 0.220 4.560 4.340 0.000 0.000 0.264 21 L C -1.401 175.432 176.870 -0.062 0.000 1.224 21 L CA -1.730 53.020 54.840 -0.150 0.000 0.821 21 L CB 0.090 42.032 42.059 -0.194 0.000 1.101 21 L HN -0.176 nan 8.230 nan 0.000 0.488 22 P HA 0.032 nan 4.420 nan 0.000 0.269 22 P C -1.267 176.039 177.300 0.009 0.000 1.215 22 P CA 0.033 63.127 63.100 -0.011 0.000 0.780 22 P CB 0.384 32.079 31.700 -0.008 0.000 0.898 23 H N 1.109 120.148 119.070 -0.052 0.000 2.457 23 H HA 0.545 5.101 4.556 0.000 0.000 0.335 23 H C -1.194 174.104 175.328 -0.050 0.000 1.115 23 H CA -0.302 55.713 56.048 -0.055 0.000 1.219 23 H CB 0.730 30.475 29.762 -0.027 0.000 1.471 23 H HN 0.174 nan 8.280 nan 0.000 0.491 24 D N 5.930 125.908 120.400 -0.702 0.000 2.613 24 D HA 0.139 4.779 4.640 0.000 0.000 0.230 24 D C -2.405 173.568 176.300 -0.545 0.000 1.365 24 D CA -1.884 51.785 54.000 -0.551 0.000 0.976 24 D CB 2.158 42.817 40.800 -0.236 0.000 1.415 24 D HN 0.381 nan 8.370 nan 0.000 0.589 25 P HA 0.058 nan 4.420 nan 0.000 0.241 25 P C 0.217 177.464 177.300 -0.087 0.000 1.191 25 P CA 0.692 63.676 63.100 -0.194 0.000 0.771 25 P CB 0.323 31.995 31.700 -0.046 0.000 0.929 26 Q N 0.595 120.336 119.800 -0.098 0.000 3.048 26 Q HA 0.393 4.733 4.340 0.000 0.000 0.337 26 Q C -2.631 173.356 176.000 -0.022 0.000 0.845 26 Q CA -1.567 54.202 55.803 -0.057 0.000 0.942 26 Q CB -0.002 28.706 28.738 -0.050 0.000 1.454 26 Q HN 0.270 nan 8.270 nan 0.000 0.392 27 P HA 0.718 nan 4.420 nan 0.000 0.274 27 P C -0.298 177.095 177.300 0.156 0.000 1.231 27 P CA 0.142 63.294 63.100 0.087 0.000 0.790 27 P CB 1.129 32.802 31.700 -0.044 0.000 0.951 28 R N -0.152 120.491 120.500 0.239 0.000 2.604 28 R HA 0.620 4.960 4.340 0.000 0.000 0.281 28 R C 0.652 176.983 176.300 0.051 0.000 1.020 28 R CA -0.161 56.016 56.100 0.128 0.000 0.899 28 R CB 0.421 30.749 30.300 0.047 0.000 1.205 28 R HN 0.856 nan 8.270 nan 0.000 0.450 29 G N -0.011 108.797 108.800 0.014 0.000 2.157 29 G HA2 -0.207 3.753 3.960 0.000 0.000 0.248 29 G HA3 -0.207 3.753 3.960 0.000 0.000 0.248 29 G C -0.128 174.658 174.900 -0.191 0.000 0.979 29 G CA 0.461 45.496 45.100 -0.109 0.000 0.650 29 G HN 0.861 nan 8.290 nan 0.000 0.529 30 Y N 0.658 120.965 120.300 0.011 0.000 2.316 30 Y HA 0.449 4.999 4.550 0.000 0.000 0.324 30 Y C 1.572 177.484 175.900 0.019 0.000 1.267 30 Y CA -0.137 57.972 58.100 0.016 0.000 1.311 30 Y CB 0.759 39.223 38.460 0.007 0.000 1.267 30 Y HN 0.003 nan 8.280 nan 0.000 0.516 31 D N 0.250 120.767 120.400 0.195 0.000 2.110 31 D HA 0.011 4.651 4.640 0.000 0.000 0.202 31 D C -0.401 175.883 176.300 -0.027 0.000 0.975 31 D CA 1.338 55.408 54.000 0.116 0.000 0.839 31 D CB 0.229 41.137 40.800 0.180 0.000 0.996 31 D HN 0.131 nan 8.370 nan 0.000 0.464 32 V N 1.544 121.454 119.914 -0.006 0.000 2.577 32 V HA 0.292 4.412 4.120 0.000 0.000 0.303 32 V C -0.139 175.966 176.094 0.017 0.000 1.042 32 V CA -0.830 61.421 62.300 -0.082 0.000 0.872 32 V CB 2.683 34.417 31.823 -0.148 0.000 0.998 32 V HN -0.230 nan 8.190 nan 0.000 0.423 33 V N 5.179 125.114 119.914 0.035 0.000 2.394 33 V HA 0.404 4.524 4.120 0.000 0.000 0.282 33 V C 0.012 176.126 176.094 0.033 0.000 1.031 33 V CA -0.568 61.731 62.300 -0.002 0.000 0.881 33 V CB 1.945 33.784 31.823 0.026 0.000 0.982 33 V HN 0.647 nan 8.190 nan 0.000 0.451 34 V N 6.589 126.486 119.914 -0.028 0.000 2.461 34 V HA 0.444 4.564 4.120 0.000 0.000 0.275 34 V C -0.186 175.862 176.094 -0.076 0.000 1.047 34 V CA -0.253 62.006 62.300 -0.069 0.000 0.955 34 V CB 1.275 33.020 31.823 -0.131 0.000 0.988 34 V HN 0.696 nan 8.190 nan 0.000 0.471 35 I N 4.190 124.700 120.570 -0.100 0.000 2.499 35 I HA 0.782 4.952 4.170 0.000 0.000 0.288 35 I C 0.403 176.420 176.117 -0.167 0.000 1.048 35 I CA 0.078 61.291 61.300 -0.145 0.000 1.062 35 I CB 1.695 39.563 38.000 -0.221 0.000 1.238 35 I HN 0.636 nan 8.210 nan 0.000 0.426 36 G N 5.337 114.047 108.800 -0.150 0.000 2.420 36 G HA2 0.641 4.601 3.960 0.000 0.000 0.284 36 G HA3 0.641 4.601 3.960 0.000 0.000 0.284 36 G C -0.890 173.910 174.900 -0.166 0.000 1.177 36 G CA -0.298 44.725 45.100 -0.128 0.000 0.841 36 G HN 0.990 nan 8.290 nan 0.000 0.527 37 A N 3.261 126.006 122.820 -0.125 0.000 2.978 37 A HA 0.624 4.944 4.320 0.000 0.000 0.341 37 A C -2.381 175.169 177.584 -0.056 0.000 1.105 37 A CA -1.280 50.682 52.037 -0.125 0.000 0.819 37 A CB 1.191 20.120 19.000 -0.119 0.000 1.080 37 A HN 0.454 nan 8.150 nan 0.000 0.476 38 P HA 0.215 nan 4.420 nan 0.000 0.252 38 P C -1.201 176.078 177.300 -0.035 0.000 1.727 38 P CA 0.374 63.424 63.100 -0.083 0.000 1.134 38 P CB -0.577 31.042 31.700 -0.135 0.000 1.876 39 Y N 2.948 123.153 120.300 -0.158 0.000 2.436 39 Y HA 0.329 4.879 4.550 0.000 0.000 0.327 39 Y C -1.021 174.816 175.900 -0.105 0.000 1.138 39 Y CA -0.847 57.163 58.100 -0.151 0.000 1.042 39 Y CB 1.826 40.202 38.460 -0.140 0.000 1.302 39 Y HN 0.119 nan 8.280 nan 0.000 0.439 40 D N 1.618 121.587 120.400 -0.719 0.000 2.620 40 D HA 0.207 4.847 4.640 0.000 0.000 0.260 40 D C 1.339 177.176 176.300 -0.772 0.000 1.367 40 D CA 0.311 53.966 54.000 -0.575 0.000 0.805 40 D CB 0.370 41.011 40.800 -0.264 0.000 1.096 40 D HN 0.744 nan 8.370 nan 0.000 0.488 41 G N 0.338 108.208 108.800 -1.549 0.000 2.535 41 G HA2 -0.025 3.935 3.960 0.000 0.000 0.218 41 G HA3 -0.025 3.935 3.960 0.000 0.000 0.218 41 G C 1.297 176.034 174.900 -0.273 0.000 1.122 41 G CA 0.434 45.058 45.100 -0.792 0.000 0.769 41 G HN 0.424 nan 8.290 nan 0.000 0.549 42 G N 0.107 108.783 108.800 -0.207 0.000 3.042 42 G HA2 0.228 4.189 3.960 0.000 0.000 0.212 42 G HA3 0.228 4.189 3.960 0.000 0.000 0.212 42 G C 0.899 175.674 174.900 -0.208 0.000 1.166 42 G CA 0.574 45.680 45.100 0.010 0.000 0.767 42 G HN 0.499 nan 8.290 nan 0.000 0.546 43 T N -0.684 113.639 114.554 -0.384 0.000 2.901 43 T HA 0.365 4.715 4.350 0.000 0.000 0.301 43 T C 1.436 175.908 174.700 -0.380 0.000 1.012 43 T CA 0.335 62.031 62.100 -0.673 0.000 1.135 43 T CB 1.730 70.375 68.868 -0.373 0.000 0.936 43 T HN 0.150 nan 8.240 nan 0.000 0.539 44 S N 1.588 117.085 115.700 -0.339 0.000 2.503 44 S HA 0.122 4.592 4.470 0.000 0.000 0.215 44 S C 0.735 175.428 174.600 0.155 0.000 1.003 44 S CA -0.437 57.797 58.200 0.057 0.000 0.910 44 S CB -0.485 62.870 63.200 0.258 0.000 0.790 44 S HN 0.819 nan 8.310 nan 0.000 0.514 45 Y N 1.888 122.171 120.300 -0.028 0.000 2.725 45 Y HA 0.521 5.071 4.550 0.000 0.000 0.112 45 Y C -0.219 175.658 175.900 -0.038 0.000 0.888 45 Y CA -0.968 57.124 58.100 -0.013 0.000 1.840 45 Y CB 0.058 38.523 38.460 0.008 0.000 1.177 45 Y HN -0.034 nan 8.280 nan 0.000 0.263 46 R N 2.788 123.204 120.500 -0.141 0.000 2.340 46 R HA 0.285 4.625 4.340 0.000 0.000 0.300 46 R C -2.392 173.878 176.300 -0.049 0.000 1.069 46 R CA -1.640 54.345 56.100 -0.193 0.000 0.984 46 R CB 0.459 30.531 30.300 -0.380 0.000 1.003 46 R HN 0.273 nan 8.270 nan 0.000 0.459 47 P HA 0.267 nan 4.420 nan 0.000 0.306 47 P C 0.219 177.594 177.300 0.125 0.000 1.309 47 P CA -0.200 62.906 63.100 0.010 0.000 0.759 47 P CB 0.923 32.614 31.700 -0.015 0.000 1.314 48 G N -1.997 106.867 108.800 0.107 0.000 2.255 48 G HA2 -0.188 3.772 3.960 0.000 0.000 0.196 48 G HA3 -0.188 3.772 3.960 0.000 0.000 0.196 48 G C 1.089 176.100 174.900 0.185 0.000 0.998 48 G CA 0.491 45.719 45.100 0.213 0.000 0.656 48 G HN 0.681 nan 8.290 nan 0.000 0.490 49 A N 1.209 124.081 122.820 0.087 0.000 2.178 49 A HA 0.148 4.468 4.320 0.000 0.000 0.218 49 A C 2.193 179.776 177.584 -0.001 0.000 1.157 49 A CA 2.046 54.121 52.037 0.063 0.000 0.689 49 A CB -0.559 18.468 19.000 0.045 0.000 0.787 49 A HN 0.969 nan 8.150 nan 0.000 0.465 50 R N -1.716 118.728 120.500 -0.095 0.000 2.193 50 R HA -0.068 4.272 4.340 0.000 0.000 0.229 50 R C 0.737 176.831 176.300 -0.344 0.000 1.110 50 R CA 1.602 57.551 56.100 -0.251 0.000 0.988 50 R CB -0.554 29.508 30.300 -0.397 0.000 0.871 50 R HN 0.391 nan 8.270 nan 0.000 0.458 51 F N 1.147 121.093 119.950 -0.006 0.000 2.765 51 F HA 0.347 4.874 4.527 0.000 0.000 0.302 51 F C 2.279 178.088 175.800 0.015 0.000 1.111 51 F CA 0.287 58.287 58.000 0.001 0.000 1.359 51 F CB 0.251 39.250 39.000 -0.002 0.000 1.097 51 F HN 0.155 nan 8.300 nan 0.000 0.577 52 G N 1.518 110.399 108.800 0.134 0.000 2.446 52 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 52 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 52 G C -0.591 174.363 174.900 0.090 0.000 1.168 52 G CA 0.760 45.925 45.100 0.109 0.000 0.771 52 G HN 0.216 nan 8.290 nan 0.000 0.551 53 P HA -0.086 nan 4.420 nan 0.000 0.216 53 P C 1.835 179.181 177.300 0.076 0.000 1.153 53 P CA 1.369 64.495 63.100 0.043 0.000 0.848 53 P CB -0.030 31.666 31.700 -0.007 0.000 0.787 54 Q N -0.534 119.321 119.800 0.092 0.000 2.050 54 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 54 Q C 2.045 178.109 176.000 0.106 0.000 0.980 54 Q CA 1.843 57.710 55.803 0.107 0.000 0.840 54 Q CB -0.602 28.237 28.738 0.168 0.000 0.898 54 Q HN 0.093 nan 8.270 nan 0.000 0.424 55 A N 0.532 123.424 122.820 0.120 0.000 1.898 55 A HA -0.146 4.175 4.320 0.000 0.000 0.216 55 A C 1.969 179.610 177.584 0.095 0.000 1.181 55 A CA 1.142 53.235 52.037 0.093 0.000 0.620 55 A CB -0.594 18.462 19.000 0.094 0.000 0.819 55 A HN 0.451 nan 8.150 nan 0.000 0.442 56 I N -0.849 119.792 120.570 0.120 0.000 2.179 56 I HA -0.277 3.893 4.170 0.000 0.000 0.242 56 I C 2.800 179.023 176.117 0.177 0.000 1.088 56 I CA 1.370 62.765 61.300 0.158 0.000 1.357 56 I CB -0.324 37.789 38.000 0.189 0.000 1.051 56 I HN 0.285 nan 8.210 nan 0.000 0.409 57 R N 0.217 120.822 120.500 0.175 0.000 2.083 57 R HA -0.150 4.190 4.340 0.000 0.000 0.237 57 R C 2.507 178.848 176.300 0.069 0.000 1.137 57 R CA 1.837 58.026 56.100 0.149 0.000 0.951 57 R CB -0.476 29.893 30.300 0.116 0.000 0.851 57 R HN 0.275 nan 8.270 nan 0.000 0.434 58 S N 0.698 116.435 115.700 0.061 0.000 2.383 58 S HA -0.120 4.351 4.470 0.000 0.000 0.229 58 S C 1.560 176.176 174.600 0.028 0.000 1.030 58 S CA 1.218 59.442 58.200 0.040 0.000 1.002 58 S CB -0.063 63.160 63.200 0.038 0.000 0.829 58 S HN 0.321 nan 8.310 nan 0.000 0.467 59 E N 0.982 121.200 120.200 0.030 0.000 2.385 59 E HA 0.038 4.389 4.350 0.000 0.000 0.194 59 E C 2.157 178.743 176.600 -0.022 0.000 1.013 59 E CA 0.592 57.000 56.400 0.013 0.000 0.866 59 E CB -0.216 29.500 29.700 0.027 0.000 0.832 59 E HN 0.625 nan 8.360 nan 0.000 0.500 60 S N 0.166 115.838 115.700 -0.047 0.000 2.481 60 S HA -0.032 4.438 4.470 0.000 0.000 0.231 60 S C 2.107 176.593 174.600 -0.191 0.000 0.996 60 S CA 0.862 58.963 58.200 -0.166 0.000 0.942 60 S CB -0.426 62.578 63.200 -0.327 0.000 0.768 60 S HN 0.227 nan 8.310 nan 0.000 0.520 61 G N 1.875 110.604 108.800 -0.119 0.000 2.462 61 G HA2 -0.142 3.818 3.960 0.000 0.000 0.220 61 G HA3 -0.142 3.818 3.960 0.000 0.000 0.220 61 G C 1.269 176.072 174.900 -0.162 0.000 1.121 61 G CA 0.945 45.975 45.100 -0.117 0.000 0.758 61 G HN 0.531 nan 8.290 nan 0.000 0.559 62 L N 0.328 121.468 121.223 -0.138 0.000 2.131 62 L HA 0.128 4.468 4.340 0.000 0.000 0.210 62 L C 0.764 177.452 176.870 -0.304 0.000 1.092 62 L CA 0.883 55.623 54.840 -0.167 0.000 0.759 62 L CB -0.113 41.893 42.059 -0.088 0.000 0.903 62 L HN -0.028 nan 8.230 nan 0.000 0.435 63 I N 1.102 121.513 120.570 -0.266 0.000 2.325 63 I HA 0.182 4.352 4.170 0.000 0.000 0.291 63 I C 0.032 175.997 176.117 -0.254 0.000 1.019 63 I CA -0.373 60.783 61.300 -0.241 0.000 1.302 63 I CB 0.238 38.146 38.000 -0.153 0.000 1.401 63 I HN 0.116 nan 8.210 nan 0.000 0.485 64 H N 4.346 123.386 119.070 -0.050 0.000 2.511 64 H HA 0.245 4.801 4.556 0.000 0.000 0.346 64 H C 0.916 176.184 175.328 -0.100 0.000 1.128 64 H CA -0.300 55.720 56.048 -0.048 0.000 1.342 64 H CB 1.318 31.052 29.762 -0.045 0.000 1.470 64 H HN 0.744 nan 8.280 nan 0.000 0.546 65 G N 1.900 110.680 108.800 -0.033 0.000 3.562 65 G HA2 0.312 4.272 3.960 0.000 0.000 0.279 65 G HA3 0.312 4.272 3.960 0.000 0.000 0.279 65 G C -0.326 174.439 174.900 -0.225 0.000 1.314 65 G CA -0.156 44.779 45.100 -0.274 0.000 1.189 65 G HN 0.281 nan 8.290 nan 0.000 0.562 66 V N 0.344 120.193 119.914 -0.107 0.000 2.444 66 V HA 0.716 4.836 4.120 0.000 0.000 0.294 66 V C 0.878 176.895 176.094 -0.129 0.000 1.022 66 V CA -0.490 61.736 62.300 -0.123 0.000 0.850 66 V CB 1.221 32.981 31.823 -0.105 0.000 0.992 66 V HN 0.301 nan 8.190 nan 0.000 0.426 67 G N 4.168 112.850 108.800 -0.197 0.000 2.543 67 G HA2 0.594 4.554 3.960 0.000 0.000 0.267 67 G HA3 0.594 4.554 3.960 0.000 0.000 0.267 67 G C -0.523 174.296 174.900 -0.135 0.000 1.406 67 G CA -0.625 44.361 45.100 -0.190 0.000 1.048 67 G HN 0.450 nan 8.290 nan 0.000 0.548 68 I N 1.498 121.997 120.570 -0.119 0.000 2.339 68 I HA 0.323 4.493 4.170 0.000 0.000 0.290 68 I C -0.330 175.738 176.117 -0.082 0.000 0.994 68 I CA 0.191 61.442 61.300 -0.082 0.000 1.191 68 I CB 0.377 38.342 38.000 -0.058 0.000 1.343 68 I HN 0.540 nan 8.210 nan 0.000 0.458 74 T N 2.085 116.596 114.554 -0.072 0.000 2.620 74 T HA -0.206 4.144 4.350 0.000 0.000 0.267 74 T C 1.797 176.522 174.700 0.043 0.000 1.044 74 T CA 2.061 64.132 62.100 -0.048 0.000 1.161 74 T CB -0.261 68.418 68.868 -0.315 0.000 0.862 74 T HN 0.402 nan 8.240 nan 0.000 0.438 75 F N 1.262 121.292 119.950 0.134 0.000 2.802 75 F HA 0.161 4.688 4.527 0.000 0.000 0.300 75 F C 1.787 177.650 175.800 0.104 0.000 1.168 75 F CA -0.518 57.554 58.000 0.121 0.000 1.433 75 F CB -0.507 38.557 39.000 0.107 0.000 1.115 75 F HN 0.128 nan 8.300 nan 0.000 0.582 76 D N -0.666 119.864 120.400 0.216 0.000 2.355 76 D HA 0.107 4.747 4.640 0.000 0.000 0.206 76 D C 2.324 178.707 176.300 0.139 0.000 1.010 76 D CA 0.556 54.648 54.000 0.153 0.000 0.875 76 D CB 0.235 41.097 40.800 0.104 0.000 0.966 76 D HN 0.249 nan 8.370 nan 0.000 0.512 77 L N 0.287 121.602 121.223 0.153 0.000 2.168 77 L HA 0.199 4.539 4.340 0.000 0.000 0.203 77 L C 1.128 178.095 176.870 0.161 0.000 1.078 77 L CA 0.561 55.484 54.840 0.138 0.000 0.780 77 L CB 0.040 42.179 42.059 0.132 0.000 0.939 77 L HN -0.039 nan 8.230 nan 0.000 0.451 78 I N -4.600 116.100 120.570 0.218 0.000 3.002 78 I HA 0.439 4.609 4.170 0.000 0.000 0.310 78 I C -1.053 175.222 176.117 0.262 0.000 1.087 78 I CA -0.971 60.474 61.300 0.241 0.000 1.017 78 I CB 1.800 39.979 38.000 0.298 0.000 1.226 78 I HN -0.172 nan 8.210 nan 0.000 0.443 79 N N 2.606 121.443 118.700 0.228 0.000 2.437 79 N HA 0.482 5.222 4.740 0.000 0.000 0.259 79 N C -1.245 174.468 175.510 0.338 0.000 0.983 79 N CA -0.217 52.981 53.050 0.246 0.000 0.937 79 N CB 1.489 40.054 38.487 0.129 0.000 1.122 79 N HN 0.634 nan 8.380 nan 0.000 0.499 80 C N 0.994 120.438 119.300 0.240 0.000 2.719 80 C HA 0.770 5.230 4.460 0.000 0.000 0.327 80 C C 0.256 175.150 174.990 -0.160 0.000 1.238 80 C CA -0.764 58.294 59.018 0.067 0.000 1.727 80 C CB 2.155 29.916 27.740 0.034 0.000 2.256 80 C HN 0.447 nan 8.230 nan 0.000 0.489 81 V N 0.671 120.393 119.914 -0.320 0.000 3.204 81 V HA 0.519 4.639 4.120 0.000 0.000 0.298 81 V C -1.949 174.006 176.094 -0.232 0.000 1.328 81 V CA -0.219 61.828 62.300 -0.422 0.000 1.035 81 V CB 2.253 33.470 31.823 -1.009 0.000 1.095 81 V HN 0.965 nan 8.190 nan 0.000 0.442 82 D N 3.798 124.127 120.400 -0.118 0.000 2.329 82 D HA 0.574 5.214 4.640 0.000 0.000 0.232 82 D C 0.421 176.739 176.300 0.031 0.000 1.088 82 D CA 0.243 54.250 54.000 0.011 0.000 0.835 82 D CB 1.962 42.828 40.800 0.110 0.000 1.078 82 D HN 0.784 nan 8.370 nan 0.000 0.495 83 A N 3.113 125.924 122.820 -0.015 0.000 2.337 83 A HA 0.549 4.869 4.320 0.000 0.000 0.227 83 A C 1.270 178.915 177.584 0.101 0.000 1.259 83 A CA 0.587 52.604 52.037 -0.034 0.000 0.870 83 A CB -0.652 18.326 19.000 -0.037 0.000 0.927 83 A HN 0.911 nan 8.150 nan 0.000 0.497 84 G N -0.203 108.720 108.800 0.205 0.000 2.539 84 G HA2 -0.176 3.784 3.960 0.000 0.000 0.256 84 G HA3 -0.176 3.784 3.960 0.000 0.000 0.256 84 G C -0.770 174.134 174.900 0.007 0.000 1.233 84 G CA 0.148 45.345 45.100 0.161 0.000 0.936 84 G HN 0.418 nan 8.290 nan 0.000 0.571 85 D N -0.231 120.153 120.400 -0.027 0.000 2.374 85 D HA 0.647 5.287 4.640 0.000 0.000 0.239 85 D C 0.440 176.612 176.300 -0.213 0.000 0.991 85 D CA -0.450 53.475 54.000 -0.125 0.000 0.960 85 D CB 1.367 42.109 40.800 -0.096 0.000 1.284 85 D HN 0.538 nan 8.370 nan 0.000 0.512 86 I N 1.543 121.902 120.570 -0.352 0.000 2.441 86 I HA 0.078 4.249 4.170 0.000 0.000 0.287 86 I C 0.489 176.501 176.117 -0.174 0.000 1.049 86 I CA -0.417 60.639 61.300 -0.405 0.000 1.381 86 I CB 0.381 38.098 38.000 -0.472 0.000 1.409 86 I HN -0.045 nan 8.210 nan 0.000 0.523 87 N N 7.921 126.575 118.700 -0.077 0.000 2.466 87 N HA 0.242 4.982 4.740 0.000 0.000 0.263 87 N C -0.784 174.673 175.510 -0.088 0.000 1.178 87 N CA 0.106 53.119 53.050 -0.062 0.000 0.983 87 N CB 0.344 38.820 38.487 -0.018 0.000 1.331 87 N HN 0.406 nan 8.380 nan 0.000 0.500 88 L N 1.105 122.259 121.223 -0.116 0.000 2.272 88 L HA 0.229 4.569 4.340 0.000 0.000 0.289 88 L C 1.197 178.008 176.870 -0.098 0.000 1.032 88 L CA -0.577 54.178 54.840 -0.142 0.000 0.810 88 L CB 1.436 43.388 42.059 -0.178 0.000 1.205 88 L HN 0.216 nan 8.230 nan 0.000 0.422 89 T N 4.040 118.536 114.554 -0.097 0.000 2.928 89 T HA 0.141 4.491 4.350 0.000 0.000 0.305 89 T C -1.378 173.254 174.700 -0.114 0.000 1.035 89 T CA -0.977 61.051 62.100 -0.118 0.000 1.145 89 T CB 0.813 69.666 68.868 -0.026 0.000 0.963 89 T HN 0.458 nan 8.240 nan 0.000 0.545 90 P HA 0.162 nan 4.420 nan 0.000 0.249 90 P C 0.481 177.596 177.300 -0.308 0.000 1.229 90 P CA 0.337 63.203 63.100 -0.390 0.000 0.788 90 P CB 0.038 31.357 31.700 -0.635 0.000 1.072 91 F N -0.374 119.611 119.950 0.059 0.000 2.721 91 F HA 0.298 4.825 4.527 0.000 0.000 0.301 91 F C 0.782 176.610 175.800 0.048 0.000 1.096 91 F CA -0.350 57.672 58.000 0.037 0.000 1.308 91 F CB 0.202 39.214 39.000 0.020 0.000 1.086 91 F HN -0.104 nan 8.300 nan 0.000 0.587 92 D N 0.586 121.110 120.400 0.205 0.000 2.613 92 D HA 0.090 4.730 4.640 0.000 0.000 0.230 92 D C 0.745 177.123 176.300 0.130 0.000 1.365 92 D CA -0.020 54.067 54.000 0.146 0.000 0.976 92 D CB 1.207 42.074 40.800 0.112 0.000 1.415 92 D HN 0.148 nan 8.370 nan 0.000 0.589 93 M N 4.099 123.791 119.600 0.153 0.000 2.117 93 M HA -0.183 4.297 4.480 0.000 0.000 0.262 93 M C 0.411 176.755 176.300 0.073 0.000 1.065 93 M CA 1.738 57.149 55.300 0.184 0.000 1.114 93 M CB -0.021 32.704 32.600 0.209 0.000 1.361 93 M HN 0.160 nan 8.290 nan 0.000 0.408 94 N N 0.914 119.671 118.700 0.095 0.000 2.120 94 N HA -0.060 4.680 4.740 0.000 0.000 0.188 94 N C 1.632 177.118 175.510 -0.039 0.000 1.024 94 N CA 1.760 54.862 53.050 0.086 0.000 0.852 94 N CB -0.383 38.161 38.487 0.095 0.000 1.003 94 N HN 0.435 nan 8.380 nan 0.000 0.424 95 I N 0.187 120.737 120.570 -0.034 0.000 2.315 95 I HA -0.179 3.991 4.170 0.000 0.000 0.248 95 I C 2.142 178.173 176.117 -0.143 0.000 1.117 95 I CA 0.742 62.004 61.300 -0.064 0.000 1.404 95 I CB -0.208 37.780 38.000 -0.020 0.000 1.071 95 I HN 0.120 nan 8.210 nan 0.000 0.419 96 A N 1.092 123.791 122.820 -0.202 0.000 1.898 96 A HA -0.152 4.168 4.320 0.000 0.000 0.216 96 A C 2.243 179.550 177.584 -0.461 0.000 1.181 96 A CA 1.268 53.071 52.037 -0.389 0.000 0.620 96 A CB -0.525 18.067 19.000 -0.681 0.000 0.819 96 A HN 0.273 nan 8.150 nan 0.000 0.442 97 I N 0.390 120.682 120.570 -0.463 0.000 2.226 97 I HA -0.212 3.958 4.170 0.000 0.000 0.245 97 I C 2.175 178.064 176.117 -0.381 0.000 1.100 97 I CA 2.176 63.166 61.300 -0.517 0.000 1.374 97 I CB -1.431 36.079 38.000 -0.817 0.000 1.057 97 I HN 0.476 nan 8.210 nan 0.000 0.413 98 D N 0.446 120.673 120.400 -0.288 0.000 2.117 98 D HA -0.174 4.466 4.640 0.000 0.000 0.197 98 D C 2.031 178.234 176.300 -0.162 0.000 0.987 98 D CA 1.733 55.617 54.000 -0.194 0.000 0.829 98 D CB 0.239 40.961 40.800 -0.129 0.000 0.961 98 D HN 0.164 nan 8.370 nan 0.000 0.460 99 T N -0.501 113.953 114.554 -0.167 0.000 2.708 99 T HA -0.093 4.257 4.350 0.000 0.000 0.266 99 T C 1.956 176.578 174.700 -0.129 0.000 1.037 99 T CA 1.419 63.443 62.100 -0.127 0.000 1.146 99 T CB -0.545 68.246 68.868 -0.128 0.000 0.865 99 T HN 0.292 nan 8.240 nan 0.000 0.435 100 A N 1.249 123.943 122.820 -0.209 0.000 1.883 100 A HA -0.204 4.116 4.320 0.000 0.000 0.217 100 A C 2.277 179.759 177.584 -0.171 0.000 1.186 100 A CA 2.031 53.935 52.037 -0.221 0.000 0.624 100 A CB -0.835 17.988 19.000 -0.294 0.000 0.822 100 A HN 0.576 nan 8.150 nan 0.000 0.444 101 Q N -0.434 119.261 119.800 -0.174 0.000 2.030 101 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 101 Q C 2.345 178.299 176.000 -0.077 0.000 0.986 101 Q CA 2.177 57.902 55.803 -0.130 0.000 0.843 101 Q CB -0.291 28.361 28.738 -0.144 0.000 0.904 101 Q HN 0.616 nan 8.270 nan 0.000 0.420 102 S N -0.897 114.761 115.700 -0.071 0.000 2.359 102 S HA -0.258 4.212 4.470 0.000 0.000 0.224 102 S C 1.793 176.380 174.600 -0.023 0.000 1.035 102 S CA 1.799 59.970 58.200 -0.048 0.000 1.018 102 S CB -0.439 62.728 63.200 -0.055 0.000 0.876 102 S HN 0.681 nan 8.310 nan 0.000 0.448 103 H N 0.006 119.005 119.070 -0.119 0.000 2.357 103 H HA 0.106 4.663 4.556 0.000 0.000 0.301 103 H C 2.048 177.294 175.328 -0.136 0.000 1.082 103 H CA 1.723 57.698 56.048 -0.122 0.000 1.342 103 H CB -0.084 29.592 29.762 -0.143 0.000 1.389 103 H HN 0.329 nan 8.280 nan 0.000 0.511 104 L N -0.747 120.483 121.223 0.012 0.000 2.093 104 L HA -0.149 4.191 4.340 0.000 0.000 0.208 104 L C 2.795 179.700 176.870 0.058 0.000 1.085 104 L CA 1.122 55.897 54.840 -0.109 0.000 0.755 104 L CB -0.461 41.411 42.059 -0.312 0.000 0.904 104 L HN 0.287 nan 8.230 nan 0.000 0.435 105 S N 0.235 115.958 115.700 0.039 0.000 2.368 105 S HA -0.149 4.321 4.470 0.000 0.000 0.225 105 S C 2.076 176.694 174.600 0.028 0.000 1.030 105 S CA 1.466 59.693 58.200 0.045 0.000 0.999 105 S CB -0.492 62.709 63.200 0.003 0.000 0.844 105 S HN 0.504 nan 8.310 nan 0.000 0.459 106 G N 1.631 110.425 108.800 -0.010 0.000 2.440 106 G HA2 -0.136 3.824 3.960 0.000 0.000 0.218 106 G HA3 -0.136 3.824 3.960 0.000 0.000 0.218 106 G C 1.447 176.344 174.900 -0.004 0.000 1.154 106 G CA 0.972 46.049 45.100 -0.039 0.000 0.767 106 G HN 0.529 nan 8.290 nan 0.000 0.552 107 L N -0.109 121.138 121.223 0.041 0.000 2.083 107 L HA -0.001 4.339 4.340 0.000 0.000 0.209 107 L C 2.788 179.728 176.870 0.117 0.000 1.083 107 L CA 0.588 55.482 54.840 0.090 0.000 0.752 107 L CB -0.309 41.837 42.059 0.145 0.000 0.899 107 L HN 0.199 nan 8.230 nan 0.000 0.433 108 L N -0.015 121.291 121.223 0.137 0.000 2.376 108 L HA -0.150 4.190 4.340 0.000 0.000 0.219 108 L C 3.093 179.989 176.870 0.043 0.000 1.133 108 L CA 0.912 55.817 54.840 0.108 0.000 0.816 108 L CB -0.800 41.331 42.059 0.120 0.000 0.933 108 L HN 0.244 nan 8.230 nan 0.000 0.449 109 K N 0.537 120.954 120.400 0.027 0.000 2.148 109 K HA 0.064 4.384 4.320 0.000 0.000 0.204 109 K C 1.898 178.503 176.600 0.009 0.000 1.050 109 K CA 1.478 57.767 56.287 0.004 0.000 0.942 109 K CB -0.575 31.921 32.500 -0.008 0.000 0.724 109 K HN 0.443 nan 8.250 nan 0.000 0.446 110 A N -0.254 122.582 122.820 0.026 0.000 2.382 110 A HA 0.281 4.601 4.320 0.000 0.000 0.228 110 A C 0.459 178.077 177.584 0.056 0.000 1.217 110 A CA -0.137 51.919 52.037 0.032 0.000 0.923 110 A CB 0.362 19.381 19.000 0.033 0.000 0.979 110 A HN 0.456 nan 8.150 nan 0.000 0.515 111 N N -2.000 116.743 118.700 0.072 0.000 2.455 111 N HA 0.478 5.218 4.740 0.000 0.000 0.278 111 N C 0.678 176.232 175.510 0.073 0.000 1.291 111 N CA 0.233 53.340 53.050 0.095 0.000 0.780 111 N CB 1.766 40.338 38.487 0.140 0.000 1.520 111 N HN 0.002 nan 8.380 nan 0.000 0.486 112 A N 0.347 123.206 122.820 0.065 0.000 1.897 112 A HA 0.440 4.760 4.320 0.000 0.000 0.215 112 A C 0.700 178.299 177.584 0.024 0.000 1.181 112 A CA 1.783 53.851 52.037 0.052 0.000 0.620 112 A CB -0.139 18.904 19.000 0.071 0.000 0.821 112 A HN 0.777 nan 8.150 nan 0.000 0.443 113 A N -2.086 120.706 122.820 -0.046 0.000 2.586 113 A HA 0.640 4.960 4.320 0.000 0.000 0.290 113 A C -0.969 176.551 177.584 -0.108 0.000 1.086 113 A CA -0.342 51.582 52.037 -0.188 0.000 0.665 113 A CB 0.306 19.099 19.000 -0.346 0.000 1.279 113 A HN 1.133 nan 8.150 nan 0.000 0.423 114 F N -1.155 118.749 119.950 -0.076 0.000 2.603 114 F HA 0.850 5.377 4.527 0.000 0.000 0.317 114 F C -1.159 174.651 175.800 0.016 0.000 1.066 114 F CA -1.718 56.264 58.000 -0.031 0.000 0.941 114 F CB 1.560 40.562 39.000 0.004 0.000 1.291 114 F HN 0.509 nan 8.300 nan 0.000 0.472 115 L N 4.054 125.504 121.223 0.377 0.000 2.316 115 L HA 0.558 4.898 4.340 0.000 0.000 0.280 115 L C -0.931 176.067 176.870 0.213 0.000 1.006 115 L CA -0.826 54.214 54.840 0.333 0.000 0.836 115 L CB 1.425 43.580 42.059 0.160 0.000 1.221 115 L HN 0.927 nan 8.230 nan 0.000 0.418 116 M N 5.480 125.251 119.600 0.283 0.000 2.144 116 M HA 0.478 4.958 4.480 0.000 0.000 0.356 116 M C -1.280 175.025 176.300 0.009 0.000 1.217 116 M CA -0.373 54.973 55.300 0.076 0.000 1.087 116 M CB 0.714 33.365 32.600 0.085 0.000 1.609 116 M HN 0.475 nan 8.290 nan 0.000 0.467 117 I N 5.135 125.659 120.570 -0.076 0.000 2.312 117 I HA 0.392 4.562 4.170 0.000 0.000 0.290 117 I C 0.818 176.914 176.117 -0.036 0.000 1.008 117 I CA -0.263 60.992 61.300 -0.075 0.000 1.226 117 I CB 0.270 38.190 38.000 -0.134 0.000 1.371 117 I HN 0.843 nan 8.210 nan 0.000 0.468 118 G N 3.605 112.404 108.800 -0.002 0.000 2.543 118 G HA2 0.614 4.574 3.960 0.000 0.000 0.290 118 G HA3 0.614 4.574 3.960 0.000 0.000 0.290 118 G C 0.087 175.002 174.900 0.025 0.000 1.310 118 G CA -0.057 45.052 45.100 0.016 0.000 1.025 118 G HN 1.022 nan 8.290 nan 0.000 0.502 119 G N -0.738 108.082 108.800 0.034 0.000 2.721 119 G HA2 0.251 4.211 3.960 0.000 0.000 0.686 119 G HA3 0.251 4.211 3.960 0.000 0.000 0.686 119 G C -0.356 174.596 174.900 0.088 0.000 1.236 119 G CA 0.224 45.360 45.100 0.060 0.000 0.786 119 G HN 1.301 nan 8.290 nan 0.000 0.616 120 D N -0.812 119.660 120.400 0.119 0.000 2.354 120 D HA 0.387 5.027 4.640 0.000 0.000 0.247 120 D C 1.156 177.609 176.300 0.255 0.000 1.138 120 D CA -0.243 53.859 54.000 0.170 0.000 0.958 120 D CB 0.626 41.489 40.800 0.105 0.000 1.144 120 D HN 0.603 nan 8.370 nan 0.000 0.458 121 H N -0.821 118.387 119.070 0.230 0.000 2.521 121 H HA -0.108 4.448 4.556 0.000 0.000 0.286 121 H C 1.813 177.212 175.328 0.119 0.000 1.034 121 H CA 0.800 56.963 56.048 0.192 0.000 1.278 121 H CB 0.378 30.281 29.762 0.234 0.000 1.386 121 H HN 0.519 nan 8.280 nan 0.000 0.567 122 S N 0.224 116.095 115.700 0.286 0.000 2.400 122 S HA -0.177 4.293 4.470 0.000 0.000 0.232 122 S C 1.983 176.605 174.600 0.038 0.000 1.025 122 S CA 0.974 59.269 58.200 0.158 0.000 0.993 122 S CB -0.560 62.776 63.200 0.226 0.000 0.808 122 S HN 0.416 nan 8.310 nan 0.000 0.478 123 L N 1.293 122.556 121.223 0.067 0.000 2.265 123 L HA -0.070 4.270 4.340 0.000 0.000 0.215 123 L C 2.738 179.567 176.870 -0.068 0.000 1.117 123 L CA 1.344 56.154 54.840 -0.051 0.000 0.782 123 L CB -1.118 40.935 42.059 -0.011 0.000 0.914 123 L HN 0.365 nan 8.230 nan 0.000 0.441 124 T N -1.029 113.523 114.554 -0.003 0.000 2.929 124 T HA -0.178 4.172 4.350 0.000 0.000 0.271 124 T C 1.941 176.491 174.700 -0.250 0.000 1.085 124 T CA 1.220 63.277 62.100 -0.072 0.000 1.125 124 T CB -0.112 68.751 68.868 -0.007 0.000 0.874 124 T HN 0.206 nan 8.240 nan 0.000 0.494 125 V N 1.404 121.168 119.914 -0.250 0.000 2.407 125 V HA -0.119 4.001 4.120 0.000 0.000 0.248 125 V C 2.586 178.539 176.094 -0.235 0.000 1.055 125 V CA 1.935 64.086 62.300 -0.249 0.000 1.049 125 V CB -0.924 30.785 31.823 -0.191 0.000 0.662 125 V HN 0.509 nan 8.190 nan 0.000 0.455 126 A N -0.221 122.452 122.820 -0.243 0.000 1.898 126 A HA -0.019 4.301 4.320 0.000 0.000 0.216 126 A C 2.427 179.932 177.584 -0.131 0.000 1.181 126 A CA 2.063 53.971 52.037 -0.215 0.000 0.620 126 A CB -0.970 17.880 19.000 -0.251 0.000 0.819 126 A HN 0.809 nan 8.150 nan 0.000 0.442 127 A N -0.144 122.620 122.820 -0.095 0.000 1.877 127 A HA -0.044 4.277 4.320 0.000 0.000 0.216 127 A C 2.168 179.710 177.584 -0.070 0.000 1.186 127 A CA 1.498 53.579 52.037 0.074 0.000 0.620 127 A CB -0.647 18.485 19.000 0.220 0.000 0.822 127 A HN 0.467 nan 8.150 nan 0.000 0.443 128 L N -1.125 119.924 121.223 -0.290 0.000 2.046 128 L HA -0.211 4.129 4.340 0.000 0.000 0.208 128 L C 2.876 179.666 176.870 -0.134 0.000 1.077 128 L CA 1.561 56.218 54.840 -0.306 0.000 0.747 128 L CB -0.489 41.379 42.059 -0.319 0.000 0.896 128 L HN 0.354 nan 8.230 nan 0.000 0.432 129 R N -0.182 120.251 120.500 -0.111 0.000 2.083 129 R HA -0.165 4.175 4.340 0.000 0.000 0.237 129 R C 2.438 178.722 176.300 -0.025 0.000 1.137 129 R CA 1.481 57.539 56.100 -0.070 0.000 0.951 129 R CB -0.505 29.741 30.300 -0.090 0.000 0.851 129 R HN 0.379 nan 8.270 nan 0.000 0.434 130 A N 0.390 123.216 122.820 0.011 0.000 1.898 130 A HA -0.089 4.231 4.320 0.000 0.000 0.216 130 A C 2.316 179.956 177.584 0.093 0.000 1.181 130 A CA 1.272 53.353 52.037 0.073 0.000 0.620 130 A CB -0.389 18.706 19.000 0.158 0.000 0.819 130 A HN 0.125 nan 8.150 nan 0.000 0.442 131 V N -0.216 119.761 119.914 0.105 0.000 2.453 131 V HA -0.168 3.952 4.120 0.000 0.000 0.247 131 V C 2.979 179.134 176.094 0.103 0.000 1.048 131 V CA 1.703 64.070 62.300 0.112 0.000 1.049 131 V CB -1.085 30.794 31.823 0.094 0.000 0.672 131 V HN 0.586 nan 8.190 nan 0.000 0.457 132 A N -0.364 122.482 122.820 0.043 0.000 2.015 132 A HA -0.234 4.086 4.320 0.000 0.000 0.219 132 A C 2.255 179.847 177.584 0.012 0.000 1.163 132 A CA 1.702 53.762 52.037 0.038 0.000 0.646 132 A CB -0.452 18.552 19.000 0.007 0.000 0.806 132 A HN 0.625 nan 8.150 nan 0.000 0.448 133 E N -0.680 119.517 120.200 -0.005 0.000 2.153 133 E HA -0.224 4.126 4.350 0.000 0.000 0.194 133 E C 1.861 178.421 176.600 -0.067 0.000 0.988 133 E CA 1.203 57.587 56.400 -0.027 0.000 0.811 133 E CB -0.020 29.667 29.700 -0.022 0.000 0.746 133 E HN 0.575 nan 8.360 nan 0.000 0.466 134 Q N -0.795 118.934 119.800 -0.118 0.000 2.250 134 Q HA -0.029 4.311 4.340 0.000 0.000 0.200 134 Q C 1.273 176.998 176.000 -0.459 0.000 0.941 134 Q CA 0.987 56.599 55.803 -0.318 0.000 0.872 134 Q CB 0.337 28.779 28.738 -0.492 0.000 0.965 134 Q HN 0.522 nan 8.270 nan 0.000 0.480 135 H N -1.192 117.876 119.070 -0.002 0.000 3.058 135 H HA 0.351 4.907 4.556 0.000 0.000 0.266 135 H C 0.806 176.136 175.328 0.004 0.000 1.135 135 H CA 0.634 56.682 56.048 0.000 0.000 1.174 135 H CB 1.251 31.014 29.762 0.002 0.000 1.581 135 H HN 0.226 nan 8.280 nan 0.000 0.553 136 G N 2.145 110.990 108.800 0.076 0.000 2.782 136 G HA2 -0.228 3.732 3.960 0.000 0.000 0.228 136 G HA3 -0.228 3.732 3.960 0.000 0.000 0.228 136 G C -2.658 172.279 174.900 0.062 0.000 1.372 136 G CA -1.117 44.015 45.100 0.054 0.000 0.862 136 G HN 0.048 nan 8.290 nan 0.000 0.547 137 P HA 0.342 nan 4.420 nan 0.000 0.264 137 P C 0.165 177.495 177.300 0.050 0.000 1.183 137 P CA 0.181 63.304 63.100 0.039 0.000 0.763 137 P CB 0.309 32.028 31.700 0.031 0.000 0.807 138 L N 2.064 123.317 121.223 0.051 0.000 2.344 138 L HA 0.654 4.994 4.340 0.000 0.000 0.272 138 L C 0.789 177.699 176.870 0.068 0.000 1.035 138 L CA -1.138 53.739 54.840 0.062 0.000 0.807 138 L CB 1.283 43.385 42.059 0.072 0.000 1.237 138 L HN 0.316 nan 8.230 nan 0.000 0.442 139 A N 2.175 125.034 122.820 0.065 0.000 2.332 139 A HA 0.672 4.992 4.320 0.000 0.000 0.258 139 A C -0.460 177.193 177.584 0.115 0.000 1.087 139 A CA -0.291 51.789 52.037 0.072 0.000 0.802 139 A CB 0.846 19.876 19.000 0.050 0.000 1.042 139 A HN 0.424 nan 8.150 nan 0.000 0.489 140 V N 1.371 121.359 119.914 0.124 0.000 2.808 140 V HA 0.425 4.545 4.120 0.000 0.000 0.308 140 V C -0.843 175.334 176.094 0.139 0.000 1.099 140 V CA -0.467 61.941 62.300 0.180 0.000 0.920 140 V CB 2.053 34.005 31.823 0.215 0.000 1.014 140 V HN 0.681 nan 8.190 nan 0.000 0.425 141 V N 4.189 124.200 119.914 0.162 0.000 2.378 141 V HA 0.465 4.585 4.120 0.000 0.000 0.288 141 V C -0.429 175.775 176.094 0.183 0.000 1.016 141 V CA -0.490 61.885 62.300 0.126 0.000 0.840 141 V CB 1.388 33.271 31.823 0.099 0.000 0.994 141 V HN 0.942 nan 8.190 nan 0.000 0.431 142 H N 6.206 125.261 119.070 -0.024 0.000 2.646 142 H HA 0.577 5.133 4.556 0.000 0.000 0.328 142 H C -1.528 173.764 175.328 -0.061 0.000 0.998 142 H CA -0.905 55.094 56.048 -0.080 0.000 1.225 142 H CB 1.397 30.896 29.762 -0.438 0.000 1.457 142 H HN 0.519 nan 8.280 nan 0.000 0.505 143 L N 5.725 126.918 121.223 -0.050 0.000 2.272 143 L HA 0.403 4.743 4.340 0.000 0.000 0.289 143 L C -0.367 176.381 176.870 -0.204 0.000 1.032 143 L CA -0.369 54.369 54.840 -0.170 0.000 0.810 143 L CB 1.382 43.391 42.059 -0.084 0.000 1.205 143 L HN 0.659 nan 8.230 nan 0.000 0.422 144 D N 1.169 121.378 120.400 -0.318 0.000 2.685 144 D HA 0.259 4.899 4.640 0.000 0.000 0.236 144 D C 0.008 176.159 176.300 -0.248 0.000 1.233 144 D CA -0.325 53.551 54.000 -0.207 0.000 0.760 144 D CB 2.288 42.906 40.800 -0.304 0.000 1.410 144 D HN 0.450 nan 8.370 nan 0.000 0.439 145 A N 1.528 124.185 122.820 -0.272 0.000 2.119 145 A HA 0.055 4.375 4.320 0.000 0.000 0.216 145 A C 0.188 177.378 177.584 -0.657 0.000 1.152 145 A CA 1.161 52.891 52.037 -0.512 0.000 0.708 145 A CB -0.311 18.291 19.000 -0.663 0.000 0.805 145 A HN 0.524 nan 8.150 nan 0.000 0.460 146 H N -2.748 116.298 119.070 -0.041 0.000 2.637 146 H HA 0.455 5.011 4.556 0.000 0.000 0.363 146 H C 0.871 176.213 175.328 0.023 0.000 1.131 146 H CA 0.037 56.082 56.048 -0.005 0.000 1.183 146 H CB 1.782 31.554 29.762 0.017 0.000 1.637 146 H HN 0.043 nan 8.280 nan 0.000 0.531 147 S N 0.635 116.428 115.700 0.154 0.000 2.406 147 S HA -0.127 4.343 4.470 0.000 0.000 0.228 147 S C 0.127 174.876 174.600 0.248 0.000 1.020 147 S CA 1.034 59.322 58.200 0.148 0.000 0.965 147 S CB -0.364 62.903 63.200 0.112 0.000 0.798 147 S HN 0.848 nan 8.310 nan 0.000 0.488 148 D N 0.512 121.040 120.400 0.213 0.000 2.772 148 D HA -0.104 4.536 4.640 0.000 0.000 0.233 148 D C 0.310 176.699 176.300 0.147 0.000 1.143 148 D CA 1.329 55.439 54.000 0.182 0.000 0.700 148 D CB -1.910 39.036 40.800 0.244 0.000 1.076 148 D HN 0.639 nan 8.370 nan 0.000 0.430 149 T N -3.559 111.047 114.554 0.087 0.000 3.296 149 T HA 0.164 4.514 4.350 0.000 0.000 0.285 149 T C 0.446 175.047 174.700 -0.165 0.000 1.014 149 T CA -0.724 61.364 62.100 -0.020 0.000 0.920 149 T CB 0.417 69.358 68.868 0.122 0.000 1.143 149 T HN -0.008 nan 8.240 nan 0.000 0.522 150 N N 3.369 122.024 118.700 -0.075 0.000 2.503 150 N HA 0.319 5.059 4.740 0.000 0.000 0.267 150 N C -2.815 172.626 175.510 -0.115 0.000 1.214 150 N CA -1.332 51.698 53.050 -0.032 0.000 0.959 150 N CB 0.848 39.419 38.487 0.140 0.000 1.142 150 N HN 0.208 nan 8.380 nan 0.000 0.455 151 P HA 0.123 nan 4.420 nan 0.000 0.271 151 P C -0.711 176.623 177.300 0.057 0.000 1.218 151 P CA -0.251 62.816 63.100 -0.055 0.000 0.780 151 P CB 0.469 32.192 31.700 0.037 0.000 0.901 152 A N 2.471 125.235 122.820 -0.093 0.000 2.272 152 A HA 0.752 5.072 4.320 0.000 0.000 0.275 152 A C -0.386 177.243 177.584 0.074 0.000 1.096 152 A CA -0.095 51.866 52.037 -0.126 0.000 0.822 152 A CB -0.234 18.657 19.000 -0.183 0.000 1.088 152 A HN 0.559 nan 8.150 nan 0.000 0.495 153 F N -2.868 117.127 119.950 0.076 0.000 2.662 153 F HA 0.562 5.089 4.527 0.000 0.000 0.312 153 F C -0.760 175.091 175.800 0.085 0.000 1.113 153 F CA -1.543 56.506 58.000 0.082 0.000 0.951 153 F CB 0.777 39.827 39.000 0.082 0.000 1.344 153 F HN 0.617 nan 8.300 nan 0.000 0.462 154 Y N 1.900 122.342 120.300 0.236 0.000 2.620 154 Y HA 0.394 4.944 4.550 0.000 0.000 0.330 154 Y C 1.189 177.201 175.900 0.187 0.000 1.186 154 Y CA 1.482 59.654 58.100 0.121 0.000 1.467 154 Y CB 0.799 39.320 38.460 0.101 0.000 1.262 154 Y HN 1.220 nan 8.280 nan 0.000 0.550 155 G N 3.126 111.553 108.800 -0.621 0.000 2.225 155 G HA2 -0.226 3.734 3.960 0.000 0.000 0.254 155 G HA3 -0.226 3.734 3.960 0.000 0.000 0.254 155 G C 0.450 175.241 174.900 -0.183 0.000 0.988 155 G CA 0.176 45.058 45.100 -0.364 0.000 0.625 155 G HN 1.736 nan 8.290 nan 0.000 0.527 156 G N -0.561 107.992 108.800 -0.412 0.000 4.632 156 G HA2 0.512 4.472 3.960 0.000 0.000 0.244 156 G HA3 0.512 4.472 3.960 0.000 0.000 0.244 156 G C 0.425 174.927 174.900 -0.663 0.000 1.070 156 G CA 0.905 45.647 45.100 -0.597 0.000 0.791 156 G HN 0.470 nan 8.290 nan 0.000 0.544 157 R N -0.169 120.047 120.500 -0.473 0.000 2.092 157 R HA 0.017 4.357 4.340 0.000 0.000 0.231 157 R C 0.107 176.073 176.300 -0.558 0.000 1.119 157 R CA 1.056 56.812 56.100 -0.574 0.000 0.970 157 R CB 0.066 29.911 30.300 -0.759 0.000 0.864 157 R HN 0.372 nan 8.270 nan 0.000 0.440 158 Y N 0.743 120.975 120.300 -0.114 0.000 2.685 158 Y HA 0.197 4.747 4.550 0.000 0.000 0.339 158 Y C -0.585 175.292 175.900 -0.039 0.000 0.961 158 Y CA -1.215 56.840 58.100 -0.075 0.000 1.330 158 Y CB -0.346 38.063 38.460 -0.084 0.000 1.269 158 Y HN 0.218 nan 8.280 nan 0.000 0.566 159 H N -3.204 115.902 119.070 0.060 0.000 2.671 159 H HA 0.094 4.650 4.556 0.000 0.000 0.372 159 H C 1.271 176.737 175.328 0.230 0.000 1.227 159 H CA -0.011 56.106 56.048 0.116 0.000 1.426 159 H CB 0.367 30.179 29.762 0.084 0.000 1.480 159 H HN 0.571 nan 8.280 nan 0.000 0.611 160 H N -0.562 118.649 119.070 0.236 0.000 2.563 160 H HA 0.105 4.661 4.556 0.000 0.000 0.272 160 H C 1.260 176.687 175.328 0.166 0.000 1.005 160 H CA -0.044 56.111 56.048 0.178 0.000 1.171 160 H CB -0.002 29.876 29.762 0.193 0.000 1.351 160 H HN 0.779 nan 8.280 nan 0.000 0.602 161 G N 0.797 109.762 108.800 0.275 0.000 3.088 161 G HA2 -0.085 3.875 3.960 0.000 0.000 0.217 161 G HA3 -0.085 3.875 3.960 0.000 0.000 0.217 161 G C 1.326 176.192 174.900 -0.057 0.000 1.159 161 G CA 0.401 45.575 45.100 0.123 0.000 0.760 161 G HN 0.546 nan 8.290 nan 0.000 0.550 162 T N -2.030 112.347 114.554 -0.295 0.000 3.022 162 T HA 0.187 4.537 4.350 0.000 0.000 0.250 162 T C -0.004 174.523 174.700 -0.289 0.000 1.060 162 T CA 0.074 61.937 62.100 -0.395 0.000 1.013 162 T CB 0.240 68.748 68.868 -0.602 0.000 0.982 162 T HN 0.084 nan 8.240 nan 0.000 0.508 163 P HA -0.034 nan 4.420 nan 0.000 0.216 163 P C 0.850 177.824 177.300 -0.543 0.000 1.150 163 P CA 0.970 63.842 63.100 -0.380 0.000 0.837 163 P CB -0.302 31.016 31.700 -0.637 0.000 0.786 164 F N -0.205 119.629 119.950 -0.193 0.000 2.512 164 F HA 0.132 4.659 4.527 0.000 0.000 0.296 164 F C 2.851 178.607 175.800 -0.074 0.000 1.110 164 F CA 0.428 58.343 58.000 -0.141 0.000 1.446 164 F CB -0.781 38.113 39.000 -0.176 0.000 1.092 164 F HN -0.210 nan 8.300 nan 0.000 0.554 165 R N -0.247 120.218 120.500 -0.058 0.000 2.073 165 R HA -0.148 4.192 4.340 0.000 0.000 0.234 165 R C 2.277 178.495 176.300 -0.137 0.000 1.134 165 R CA 1.592 57.578 56.100 -0.191 0.000 0.952 165 R CB -0.448 29.556 30.300 -0.493 0.000 0.850 165 R HN 0.192 nan 8.270 nan 0.000 0.433 166 H N -0.910 118.104 119.070 -0.093 0.000 2.352 166 H HA -0.048 4.508 4.556 0.000 0.000 0.299 166 H C 1.961 177.253 175.328 -0.061 0.000 1.097 166 H CA 1.567 57.575 56.048 -0.067 0.000 1.311 166 H CB -0.671 29.061 29.762 -0.049 0.000 1.377 166 H HN 0.502 nan 8.280 nan 0.000 0.504 167 G N 0.628 109.436 108.800 0.012 0.000 2.440 167 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 167 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 167 G C 1.952 176.859 174.900 0.012 0.000 1.154 167 G CA 0.875 45.962 45.100 -0.022 0.000 0.767 167 G HN 0.330 nan 8.290 nan 0.000 0.552 168 I N 0.654 121.241 120.570 0.029 0.000 2.233 168 I HA -0.064 4.106 4.170 0.000 0.000 0.243 168 I C 2.254 178.347 176.117 -0.041 0.000 1.093 168 I CA 0.935 62.214 61.300 -0.035 0.000 1.380 168 I CB -0.157 37.782 38.000 -0.103 0.000 1.067 168 I HN 0.009 nan 8.210 nan 0.000 0.413 169 D N 1.007 121.424 120.400 0.029 0.000 2.123 169 D HA -0.193 4.447 4.640 0.000 0.000 0.196 169 D C 1.762 178.092 176.300 0.050 0.000 0.992 169 D CA 1.327 55.361 54.000 0.058 0.000 0.833 169 D CB -0.211 40.648 40.800 0.098 0.000 0.954 169 D HN 0.425 nan 8.370 nan 0.000 0.455 170 E N 0.308 120.536 120.200 0.047 0.000 2.489 170 E HA -0.003 4.347 4.350 0.000 0.000 0.193 170 E C -0.017 176.593 176.600 0.017 0.000 1.057 170 E CA -0.060 56.360 56.400 0.033 0.000 0.866 170 E CB 0.265 29.981 29.700 0.027 0.000 0.916 170 E HN 0.032 nan 8.360 nan 0.000 0.500 171 K N -0.237 120.170 120.400 0.013 0.000 3.129 171 K HA -0.212 4.108 4.320 0.000 0.000 0.273 171 K C 0.613 177.217 176.600 0.008 0.000 1.123 171 K CA 0.523 56.817 56.287 0.010 0.000 0.800 171 K CB -2.222 30.288 32.500 0.017 0.000 1.238 171 K HN 0.312 nan 8.250 nan 0.000 0.492 172 L N -0.642 120.581 121.223 0.000 0.000 2.375 172 L HA 0.210 4.550 4.340 0.000 0.000 0.215 172 L C 1.168 178.041 176.870 0.004 0.000 1.108 172 L CA 0.560 55.395 54.840 -0.009 0.000 0.830 172 L CB 0.096 42.131 42.059 -0.040 0.000 0.959 172 L HN 0.136 nan 8.230 nan 0.000 0.457 173 I N -0.307 120.272 120.570 0.015 0.000 2.474 173 I HA 0.179 4.349 4.170 0.000 0.000 0.294 173 I C -0.732 175.404 176.117 0.032 0.000 1.005 173 I CA -0.664 60.658 61.300 0.038 0.000 1.113 173 I CB 2.205 40.244 38.000 0.066 0.000 1.289 173 I HN -0.170 nan 8.210 nan 0.000 0.436 174 D N 8.631 129.055 120.400 0.040 0.000 2.411 174 D HA 0.201 4.841 4.640 0.000 0.000 0.225 174 D C -1.607 174.718 176.300 0.041 0.000 1.156 174 D CA -2.345 51.677 54.000 0.036 0.000 0.874 174 D CB 1.319 42.141 40.800 0.036 0.000 1.034 174 D HN 0.183 nan 8.370 nan 0.000 0.502 175 P HA -0.093 nan 4.420 nan 0.000 0.222 175 P C 0.954 178.280 177.300 0.044 0.000 1.147 175 P CA 0.590 63.714 63.100 0.040 0.000 0.790 175 P CB 0.164 31.881 31.700 0.030 0.000 0.780 176 A N -0.059 122.785 122.820 0.039 0.000 2.168 176 A HA 0.206 4.526 4.320 0.000 0.000 0.215 176 A C 1.904 179.507 177.584 0.031 0.000 1.152 176 A CA 1.276 53.332 52.037 0.032 0.000 0.716 176 A CB -0.859 18.157 19.000 0.027 0.000 0.794 176 A HN 0.236 nan 8.150 nan 0.000 0.465 177 A N -1.026 121.816 122.820 0.037 0.000 2.676 177 A HA 0.628 4.948 4.320 0.000 0.000 0.297 177 A C 0.138 177.751 177.584 0.049 0.000 1.132 177 A CA -0.247 51.813 52.037 0.038 0.000 0.972 177 A CB -0.293 18.729 19.000 0.036 0.000 1.197 177 A HN 0.481 nan 8.150 nan 0.000 0.524 178 M N 1.083 120.713 119.600 0.050 0.000 2.311 178 M HA 0.639 5.119 4.480 0.000 0.000 0.325 178 M C -2.035 174.291 176.300 0.043 0.000 1.061 178 M CA -0.486 54.848 55.300 0.058 0.000 0.957 178 M CB 1.804 34.444 32.600 0.066 0.000 1.646 178 M HN -0.033 nan 8.290 nan 0.000 0.434 179 V N 5.017 124.956 119.914 0.041 0.000 2.588 179 V HA 0.463 4.583 4.120 0.000 0.000 0.304 179 V C -0.918 175.181 176.094 0.009 0.000 1.042 179 V CA -0.666 61.649 62.300 0.025 0.000 0.877 179 V CB 1.834 33.674 31.823 0.027 0.000 0.996 179 V HN 0.891 nan 8.190 nan 0.000 0.425 180 Q N 4.150 123.936 119.800 -0.022 0.000 2.333 180 Q HA 0.868 5.208 4.340 0.000 0.000 0.267 180 Q C -1.578 174.347 176.000 -0.125 0.000 1.012 180 Q CA -0.781 54.960 55.803 -0.103 0.000 0.824 180 Q CB 2.685 31.352 28.738 -0.117 0.000 1.290 180 Q HN 0.615 nan 8.270 nan 0.000 0.449 181 I N 1.612 122.072 120.570 -0.182 0.000 2.498 181 I HA 0.610 4.780 4.170 0.000 0.000 0.290 181 I C 0.663 176.640 176.117 -0.233 0.000 1.032 181 I CA -0.229 60.980 61.300 -0.153 0.000 1.073 181 I CB 2.249 40.178 38.000 -0.117 0.000 1.251 181 I HN 1.007 nan 8.210 nan 0.000 0.426 182 G N 5.021 113.701 108.800 -0.201 0.000 2.205 182 G HA2 -0.145 3.815 3.960 0.000 0.000 0.180 182 G HA3 -0.145 3.815 3.960 0.000 0.000 0.180 182 G C 0.094 174.877 174.900 -0.195 0.000 1.004 182 G CA -0.803 44.158 45.100 -0.231 0.000 0.670 182 G HN 0.365 nan 8.290 nan 0.000 0.496 183 I N 2.473 122.941 120.570 -0.169 0.000 2.741 183 I HA 0.387 4.557 4.170 0.000 0.000 0.288 183 I C 1.079 177.111 176.117 -0.141 0.000 1.192 183 I CA 0.357 61.561 61.300 -0.160 0.000 1.426 183 I CB -0.326 37.614 38.000 -0.100 0.000 1.367 183 I HN 0.679 nan 8.210 nan 0.000 0.563 184 R N 3.351 123.740 120.500 -0.185 0.000 2.756 184 R HA 0.752 5.092 4.340 0.000 0.000 0.273 184 R C 0.215 176.382 176.300 -0.220 0.000 1.030 184 R CA -0.365 55.632 56.100 -0.172 0.000 0.887 184 R CB 0.789 30.993 30.300 -0.160 0.000 1.274 184 R HN 0.714 nan 8.270 nan 0.000 0.461 185 G N -0.142 108.485 108.800 -0.289 0.000 2.972 185 G HA2 -0.159 3.801 3.960 0.000 0.000 0.265 185 G HA3 -0.159 3.801 3.960 0.000 0.000 0.265 185 G C -0.635 173.768 174.900 -0.829 0.000 1.506 185 G CA 0.211 44.987 45.100 -0.541 0.000 1.016 185 G HN 0.889 nan 8.290 nan 0.000 0.563 194 D N 0.372 120.842 120.400 0.116 0.000 2.144 194 D HA -0.193 4.447 4.640 0.000 0.000 0.199 194 D C 1.609 177.981 176.300 0.120 0.000 0.984 194 D CA 1.564 55.620 54.000 0.093 0.000 0.834 194 D CB 0.029 40.875 40.800 0.077 0.000 0.955 194 D HN 0.442 nan 8.370 nan 0.000 0.465 195 Y N 1.539 121.882 120.300 0.071 0.000 2.097 195 Y HA -0.241 4.309 4.550 0.000 0.000 0.282 195 Y C 2.254 178.263 175.900 0.182 0.000 1.152 195 Y CA 2.175 60.349 58.100 0.123 0.000 1.136 195 Y CB -0.464 38.071 38.460 0.126 0.000 0.975 195 Y HN -0.047 nan 8.280 nan 0.000 0.498 196 A N 0.832 123.832 122.820 0.300 0.000 1.858 196 A HA -0.184 4.136 4.320 0.000 0.000 0.216 196 A C 2.313 179.933 177.584 0.060 0.000 1.190 196 A CA 1.914 54.057 52.037 0.176 0.000 0.617 196 A CB -0.743 18.390 19.000 0.221 0.000 0.827 196 A HN 0.564 nan 8.150 nan 0.000 0.443 197 R N -0.973 119.561 120.500 0.057 0.000 2.096 197 R HA -0.109 4.231 4.340 0.000 0.000 0.235 197 R C 2.272 178.561 176.300 -0.019 0.000 1.127 197 R CA 1.071 57.184 56.100 0.023 0.000 0.968 197 R CB -0.559 29.757 30.300 0.025 0.000 0.861 197 R HN 0.549 nan 8.270 nan 0.000 0.440 198 G N -0.295 108.466 108.800 -0.065 0.000 2.471 198 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 198 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 198 G C 1.057 175.815 174.900 -0.236 0.000 1.125 198 G CA 0.422 45.432 45.100 -0.150 0.000 0.775 198 G HN 0.349 nan 8.290 nan 0.000 0.548 199 H N -0.076 118.883 119.070 -0.185 0.000 2.539 199 H HA 0.164 4.720 4.556 0.000 0.000 0.267 199 H C 2.152 177.425 175.328 -0.092 0.000 0.982 199 H CA 0.736 56.677 56.048 -0.179 0.000 1.146 199 H CB 0.534 30.113 29.762 -0.305 0.000 1.382 199 H HN 0.440 nan 8.280 nan 0.000 0.577 200 G N 0.652 109.469 108.800 0.027 0.000 2.179 200 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 200 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 200 G C 0.319 175.239 174.900 0.033 0.000 0.990 200 G CA 0.253 45.367 45.100 0.024 0.000 0.646 200 G HN 0.190 nan 8.290 nan 0.000 0.517 201 V N 1.105 121.046 119.914 0.044 0.000 2.673 201 V HA 0.372 4.492 4.120 0.000 0.000 0.303 201 V C 1.143 177.257 176.094 0.034 0.000 1.046 201 V CA 0.281 62.608 62.300 0.045 0.000 1.126 201 V CB 1.201 33.062 31.823 0.062 0.000 0.934 201 V HN 0.492 nan 8.190 nan 0.000 0.487 202 R N 4.346 124.863 120.500 0.029 0.000 2.202 202 R HA 0.454 4.794 4.340 0.000 0.000 0.334 202 R C -1.115 175.196 176.300 0.017 0.000 1.036 202 R CA -0.119 55.994 56.100 0.022 0.000 0.878 202 R CB 0.801 31.113 30.300 0.020 0.000 1.067 202 R HN 0.505 nan 8.270 nan 0.000 0.457 203 V N 5.716 125.640 119.914 0.016 0.000 2.394 203 V HA 0.373 4.493 4.120 0.000 0.000 0.282 203 V C -0.465 175.632 176.094 0.005 0.000 1.031 203 V CA -0.798 61.506 62.300 0.006 0.000 0.881 203 V CB 1.821 33.652 31.823 0.013 0.000 0.982 203 V HN 0.487 nan 8.190 nan 0.000 0.451 204 V N 4.752 124.664 119.914 -0.003 0.000 2.304 204 V HA 0.298 4.418 4.120 0.000 0.000 0.278 204 V C 0.663 176.760 176.094 0.005 0.000 1.018 204 V CA -0.513 61.798 62.300 0.018 0.000 0.814 204 V CB 1.535 33.387 31.823 0.048 0.000 1.021 204 V HN 1.055 nan 8.190 nan 0.000 0.440 205 T N 2.150 116.709 114.554 0.008 0.000 2.802 205 T HA 0.377 4.727 4.350 0.000 0.000 0.305 205 T C 1.578 176.293 174.700 0.025 0.000 1.053 205 T CA 0.229 62.324 62.100 -0.009 0.000 1.058 205 T CB 1.359 70.222 68.868 -0.009 0.000 0.988 205 T HN 0.693 nan 8.240 nan 0.000 0.539 206 A N 1.039 123.853 122.820 -0.009 0.000 1.940 206 A HA -0.117 4.204 4.320 0.000 0.000 0.219 206 A C 2.050 179.692 177.584 0.097 0.000 1.176 206 A CA 1.841 53.898 52.037 0.034 0.000 0.631 206 A CB -1.048 17.934 19.000 -0.030 0.000 0.814 206 A HN 0.909 nan 8.150 nan 0.000 0.446 207 D N -0.702 119.724 120.400 0.043 0.000 2.104 207 D HA -0.165 4.475 4.640 0.000 0.000 0.194 207 D C 1.909 178.232 176.300 0.039 0.000 0.994 207 D CA 1.581 55.602 54.000 0.035 0.000 0.830 207 D CB -0.389 40.417 40.800 0.011 0.000 0.959 207 D HN 0.723 nan 8.370 nan 0.000 0.452 208 E N -0.677 119.549 120.200 0.043 0.000 2.110 208 E HA -0.175 4.176 4.350 0.000 0.000 0.193 208 E C 1.989 178.611 176.600 0.037 0.000 0.988 208 E CA 0.376 56.794 56.400 0.030 0.000 0.804 208 E CB -0.181 29.536 29.700 0.029 0.000 0.745 208 E HN 0.210 nan 8.360 nan 0.000 0.458 209 F N 0.881 120.809 119.950 -0.036 0.000 2.126 209 F HA -0.101 4.426 4.527 0.000 0.000 0.299 209 F C 1.973 177.754 175.800 -0.033 0.000 1.096 209 F CA 2.017 59.994 58.000 -0.038 0.000 1.255 209 F CB -0.736 38.235 39.000 -0.048 0.000 0.997 209 F HN 0.043 nan 8.300 nan 0.000 0.479 210 G N -0.367 108.385 108.800 -0.080 0.000 2.442 210 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 210 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 210 G C 1.526 176.313 174.900 -0.187 0.000 1.141 210 G CA 0.967 45.974 45.100 -0.154 0.000 0.763 210 G HN 0.492 nan 8.290 nan 0.000 0.554 211 E N -0.168 119.955 120.200 -0.130 0.000 2.072 211 E HA 0.040 4.391 4.350 0.000 0.000 0.190 211 E C 2.547 179.060 176.600 -0.145 0.000 0.982 211 E CA 0.415 56.751 56.400 -0.107 0.000 0.803 211 E CB -0.123 29.541 29.700 -0.061 0.000 0.755 211 E HN 0.383 nan 8.360 nan 0.000 0.453 212 L N 0.062 121.175 121.223 -0.184 0.000 2.179 212 L HA 0.056 4.396 4.340 0.000 0.000 0.208 212 L C 1.256 177.971 176.870 -0.257 0.000 1.096 212 L CA 0.508 55.241 54.840 -0.179 0.000 0.779 212 L CB -0.656 41.323 42.059 -0.133 0.000 0.922 212 L HN 0.215 nan 8.230 nan 0.000 0.443 213 G N -0.770 107.750 108.800 -0.467 0.000 2.828 213 G HA2 -0.242 3.718 3.960 0.000 0.000 0.463 213 G HA3 -0.242 3.718 3.960 0.000 0.000 0.463 213 G C 0.427 175.031 174.900 -0.492 0.000 1.394 213 G CA -0.405 44.383 45.100 -0.520 0.000 0.862 213 G HN -0.154 nan 8.290 nan 0.000 0.540 214 V N 1.374 121.118 119.914 -0.283 0.000 2.287 214 V HA -0.061 4.059 4.120 0.000 0.000 0.248 214 V C 3.162 179.249 176.094 -0.012 0.000 1.053 214 V CA 3.487 65.777 62.300 -0.017 0.000 1.027 214 V CB -1.225 30.633 31.823 0.059 0.000 0.646 214 V HN 1.525 nan 8.190 nan 0.000 0.447 215 G N -0.247 108.524 108.800 -0.048 0.000 2.402 215 G HA2 -0.112 3.848 3.960 0.000 0.000 0.216 215 G HA3 -0.112 3.848 3.960 0.000 0.000 0.216 215 G C 1.621 176.502 174.900 -0.031 0.000 1.162 215 G CA 0.848 45.931 45.100 -0.028 0.000 0.777 215 G HN 0.586 nan 8.290 nan 0.000 0.539 216 G N 0.134 108.897 108.800 -0.062 0.000 2.408 216 G HA2 -0.100 3.860 3.960 0.000 0.000 0.217 216 G HA3 -0.100 3.860 3.960 0.000 0.000 0.217 216 G C 1.813 176.699 174.900 -0.024 0.000 1.150 216 G CA 1.684 46.753 45.100 -0.051 0.000 0.776 216 G HN 0.382 nan 8.290 nan 0.000 0.542 217 T N 1.527 116.074 114.554 -0.011 0.000 2.821 217 T HA 0.097 4.447 4.350 0.000 0.000 0.267 217 T C 2.819 177.555 174.700 0.060 0.000 1.046 217 T CA 1.262 63.399 62.100 0.063 0.000 1.139 217 T CB -0.264 68.722 68.868 0.196 0.000 0.871 217 T HN 0.350 nan 8.240 nan 0.000 0.454 218 A N 2.033 124.883 122.820 0.050 0.000 1.902 218 A HA -0.149 4.171 4.320 0.000 0.000 0.217 218 A C 2.100 179.696 177.584 0.021 0.000 1.181 218 A CA 1.673 53.732 52.037 0.038 0.000 0.623 218 A CB -0.646 18.373 19.000 0.032 0.000 0.818 218 A HN 0.317 nan 8.150 nan 0.000 0.443 219 D N -0.393 120.013 120.400 0.011 0.000 2.104 219 D HA -0.145 4.495 4.640 0.000 0.000 0.194 219 D C 1.833 178.138 176.300 0.008 0.000 0.994 219 D CA 1.345 55.347 54.000 0.004 0.000 0.830 219 D CB -0.452 40.346 40.800 -0.004 0.000 0.959 219 D HN 0.338 nan 8.370 nan 0.000 0.452 220 L N 0.816 122.046 121.223 0.012 0.000 2.046 220 L HA -0.106 4.234 4.340 0.000 0.000 0.208 220 L C 2.105 178.987 176.870 0.020 0.000 1.077 220 L CA 1.352 56.201 54.840 0.015 0.000 0.747 220 L CB -0.565 41.506 42.059 0.020 0.000 0.896 220 L HN 0.023 nan 8.230 nan 0.000 0.432 221 I N -0.799 119.786 120.570 0.026 0.000 2.179 221 I HA -0.316 3.854 4.170 0.000 0.000 0.242 221 I C 2.663 178.792 176.117 0.019 0.000 1.088 221 I CA 1.314 62.630 61.300 0.027 0.000 1.357 221 I CB -0.325 37.696 38.000 0.034 0.000 1.051 221 I HN 0.247 nan 8.210 nan 0.000 0.409 222 R N 0.558 121.065 120.500 0.013 0.000 2.105 222 R HA -0.194 4.146 4.340 0.000 0.000 0.239 222 R C 2.557 178.860 176.300 0.004 0.000 1.135 222 R CA 1.865 57.968 56.100 0.005 0.000 0.967 222 R CB -0.602 29.698 30.300 0.000 0.000 0.861 222 R HN 0.503 nan 8.270 nan 0.000 0.442 223 E N 1.696 121.899 120.200 0.006 0.000 2.072 223 E HA -0.164 4.186 4.350 0.000 0.000 0.191 223 E C 1.824 178.428 176.600 0.008 0.000 0.985 223 E CA 1.148 57.551 56.400 0.005 0.000 0.801 223 E CB -0.298 29.405 29.700 0.005 0.000 0.750 223 E HN 0.204 nan 8.360 nan 0.000 0.452 224 K N -0.288 120.120 120.400 0.013 0.000 2.116 224 K HA 0.043 4.363 4.320 0.000 0.000 0.203 224 K C 2.231 178.842 176.600 0.018 0.000 1.052 224 K CA 1.193 57.490 56.287 0.017 0.000 0.952 224 K CB 0.131 32.644 32.500 0.021 0.000 0.729 224 K HN 0.339 nan 8.250 nan 0.000 0.446 225 V N -0.016 119.909 119.914 0.018 0.000 2.685 225 V HA 0.031 4.151 4.120 0.000 0.000 0.244 225 V C 1.464 177.562 176.094 0.008 0.000 1.054 225 V CA 1.009 63.320 62.300 0.018 0.000 1.076 225 V CB -0.359 31.477 31.823 0.023 0.000 0.725 225 V HN 0.574 nan 8.190 nan 0.000 0.467 226 G N 0.670 109.471 108.800 0.002 0.000 2.596 226 G HA2 -0.342 3.618 3.960 0.000 0.000 0.295 226 G HA3 -0.342 3.618 3.960 0.000 0.000 0.295 226 G C 0.441 175.332 174.900 -0.014 0.000 1.240 226 G CA 0.615 45.712 45.100 -0.005 0.000 0.985 226 G HN 0.345 nan 8.290 nan 0.000 0.555 227 Q N 1.105 120.895 119.800 -0.017 0.000 2.280 227 Q HA 0.150 4.490 4.340 0.000 0.000 0.202 227 Q C 1.430 177.417 176.000 -0.022 0.000 0.903 227 Q CA 0.188 55.974 55.803 -0.028 0.000 0.948 227 Q CB 0.228 28.950 28.738 -0.027 0.000 1.058 227 Q HN 0.545 nan 8.270 nan 0.000 0.493 228 R N 2.293 122.787 120.500 -0.010 0.000 2.643 228 R HA 0.105 4.445 4.340 0.000 0.000 0.270 228 R C -2.086 174.202 176.300 -0.020 0.000 1.061 228 R CA -1.330 54.768 56.100 -0.004 0.000 1.107 228 R CB -0.276 30.030 30.300 0.010 0.000 0.999 228 R HN -0.015 nan 8.270 nan 0.000 0.460 229 P HA -0.068 nan 4.420 nan 0.000 0.263 229 P C -0.736 176.533 177.300 -0.052 0.000 1.195 229 P CA 0.375 63.415 63.100 -0.100 0.000 0.762 229 P CB 0.796 32.404 31.700 -0.153 0.000 0.799 230 V N 5.608 125.489 119.914 -0.054 0.000 2.656 230 V HA 0.382 4.502 4.120 0.000 0.000 0.307 230 V C -1.428 174.681 176.094 0.026 0.000 1.051 230 V CA -1.072 61.238 62.300 0.017 0.000 0.893 230 V CB 1.774 33.612 31.823 0.026 0.000 0.999 230 V HN 0.407 nan 8.190 nan 0.000 0.426 231 Y N 5.251 125.544 120.300 -0.012 0.000 2.328 231 Y HA 0.652 5.202 4.550 0.000 0.000 0.337 231 Y C -0.260 175.709 175.900 0.114 0.000 1.008 231 Y CA -0.310 57.794 58.100 0.007 0.000 1.129 231 Y CB 1.718 40.200 38.460 0.037 0.000 1.185 231 Y HN 0.463 nan 8.280 nan 0.000 0.476 232 V N 5.697 125.518 119.914 -0.154 0.000 2.347 232 V HA 0.322 4.442 4.120 0.000 0.000 0.280 232 V C -0.371 175.775 176.094 0.088 0.000 1.021 232 V CA -0.553 61.798 62.300 0.085 0.000 0.847 232 V CB 1.159 33.095 31.823 0.189 0.000 0.990 232 V HN 0.765 nan 8.190 nan 0.000 0.444 233 S N 4.702 120.598 115.700 0.326 0.000 2.530 233 S HA 0.656 5.126 4.470 0.000 0.000 0.322 233 S C -0.762 174.092 174.600 0.424 0.000 1.085 233 S CA -0.448 58.044 58.200 0.488 0.000 1.096 233 S CB 1.185 64.897 63.200 0.854 0.000 0.988 233 S HN 0.460 nan 8.310 nan 0.000 0.466 234 V N 5.229 125.296 119.914 0.254 0.000 2.357 234 V HA 0.377 4.497 4.120 0.000 0.000 0.284 234 V C -0.077 176.055 176.094 0.064 0.000 1.018 234 V CA -0.935 61.455 62.300 0.150 0.000 0.841 234 V CB 1.498 33.361 31.823 0.066 0.000 0.991 234 V HN 0.825 nan 8.190 nan 0.000 0.437 235 D N 3.459 123.918 120.400 0.099 0.000 2.295 235 D HA 0.156 4.796 4.640 0.000 0.000 0.248 235 D C 0.886 177.213 176.300 0.045 0.000 1.154 235 D CA -0.300 53.715 54.000 0.025 0.000 0.857 235 D CB 1.642 42.583 40.800 0.235 0.000 1.117 235 D HN 0.431 nan 8.370 nan 0.000 0.468 236 I N 3.590 124.182 120.570 0.036 0.000 2.530 236 I HA -0.266 3.904 4.170 0.000 0.000 0.257 236 I C 1.478 177.630 176.117 0.057 0.000 1.179 236 I CA 1.321 62.649 61.300 0.048 0.000 1.440 236 I CB -0.126 37.911 38.000 0.061 0.000 1.087 236 I HN 0.444 nan 8.210 nan 0.000 0.440 237 D N -0.717 119.733 120.400 0.082 0.000 2.378 237 D HA -0.129 4.511 4.640 0.000 0.000 0.227 237 D C 2.042 178.351 176.300 0.014 0.000 1.012 237 D CA 0.670 54.722 54.000 0.086 0.000 0.905 237 D CB -0.864 40.038 40.800 0.170 0.000 0.895 237 D HN 0.267 nan 8.370 nan 0.000 0.532 238 V N 0.421 120.322 119.914 -0.021 0.000 2.490 238 V HA -0.093 4.027 4.120 0.000 0.000 0.250 238 V C 1.180 177.212 176.094 -0.103 0.000 1.061 238 V CA 1.382 63.621 62.300 -0.100 0.000 1.064 238 V CB -0.058 31.688 31.823 -0.129 0.000 0.670 238 V HN 0.320 nan 8.190 nan 0.000 0.461 239 V N -0.949 118.934 119.914 -0.051 0.000 2.904 239 V HA 0.362 4.482 4.120 0.000 0.000 0.305 239 V C 0.430 176.566 176.094 0.070 0.000 1.067 239 V CA -0.957 61.321 62.300 -0.036 0.000 1.044 239 V CB 1.005 32.809 31.823 -0.031 0.000 1.050 239 V HN 0.393 nan 8.190 nan 0.000 0.475 240 D N 3.069 123.565 120.400 0.160 0.000 2.478 240 D HA 0.079 4.719 4.640 0.000 0.000 0.234 240 D C -1.641 174.780 176.300 0.202 0.000 1.154 240 D CA -0.788 53.336 54.000 0.207 0.000 0.874 240 D CB 1.777 42.768 40.800 0.319 0.000 1.198 240 D HN 0.440 nan 8.370 nan 0.000 0.455 241 P HA -0.162 nan 4.420 nan 0.000 0.218 241 P C 0.839 178.160 177.300 0.036 0.000 1.146 241 P CA 1.494 64.641 63.100 0.078 0.000 0.813 241 P CB 0.087 31.820 31.700 0.055 0.000 0.778 242 A N -1.508 121.297 122.820 -0.026 0.000 1.940 242 A HA -0.189 4.132 4.320 0.000 0.000 0.219 242 A C 1.784 179.169 177.584 -0.332 0.000 1.176 242 A CA 1.593 53.493 52.037 -0.228 0.000 0.631 242 A CB -1.660 17.088 19.000 -0.419 0.000 0.814 242 A HN 0.159 nan 8.150 nan 0.000 0.446 243 F N -1.053 118.909 119.950 0.019 0.000 2.473 243 F HA 0.381 4.908 4.527 0.000 0.000 0.294 243 F C 1.458 177.274 175.800 0.026 0.000 1.103 243 F CA 0.811 58.823 58.000 0.019 0.000 1.442 243 F CB 0.238 39.245 39.000 0.011 0.000 1.097 243 F HN 0.186 nan 8.300 nan 0.000 0.547 244 A N 0.605 123.534 122.820 0.182 0.000 3.216 244 A HA 0.394 4.714 4.320 0.000 0.000 0.321 244 A C -1.891 175.756 177.584 0.105 0.000 1.042 244 A CA -0.908 51.208 52.037 0.132 0.000 0.838 244 A CB -0.181 18.895 19.000 0.126 0.000 1.136 244 A HN -0.068 nan 8.150 nan 0.000 0.483 245 P HA -0.064 nan 4.420 nan 0.000 0.221 245 P C 1.049 178.429 177.300 0.133 0.000 1.150 245 P CA 1.270 64.427 63.100 0.094 0.000 0.800 245 P CB 0.122 31.867 31.700 0.076 0.000 0.787 246 G N -0.182 108.700 108.800 0.138 0.000 3.101 246 G HA2 0.296 4.256 3.960 0.000 0.000 0.272 246 G HA3 0.296 4.256 3.960 0.000 0.000 0.272 246 G C -0.464 174.531 174.900 0.158 0.000 0.801 246 G CA 0.177 45.385 45.100 0.181 0.000 1.978 246 G HN 0.205 nan 8.290 nan 0.000 0.591 247 T N -0.658 113.968 114.554 0.120 0.000 2.853 247 T HA 0.521 4.871 4.350 0.000 0.000 0.311 247 T C 1.385 176.082 174.700 -0.006 0.000 1.307 247 T CA 0.377 62.527 62.100 0.085 0.000 1.019 247 T CB 1.380 70.308 68.868 0.100 0.000 1.264 247 T HN 0.220 nan 8.240 nan 0.000 0.497 248 G N 0.860 109.683 108.800 0.039 0.000 2.421 248 G HA2 0.130 4.090 3.960 0.000 0.000 0.217 248 G HA3 0.130 4.090 3.960 0.000 0.000 0.217 248 G C 0.627 175.599 174.900 0.120 0.000 1.143 248 G CA 1.117 46.230 45.100 0.023 0.000 0.784 248 G HN 1.004 nan 8.290 nan 0.000 0.541 249 T N -0.243 114.386 114.554 0.125 0.000 3.317 249 T HA 0.557 4.907 4.350 0.000 0.000 0.361 249 T C -3.093 171.686 174.700 0.131 0.000 1.499 249 T CA -1.842 60.305 62.100 0.079 0.000 1.529 249 T CB 2.263 71.105 68.868 -0.044 0.000 0.997 249 T HN -0.094 nan 8.240 nan 0.000 0.624 250 P HA 0.505 nan 4.420 nan 0.000 0.272 250 P C -0.684 176.675 177.300 0.098 0.000 1.223 250 P CA -0.323 62.835 63.100 0.097 0.000 0.784 250 P CB 0.538 32.276 31.700 0.063 0.000 0.923 251 A N 3.263 126.123 122.820 0.066 0.000 2.457 251 A HA 0.593 4.913 4.320 0.000 0.000 0.283 251 A C -2.690 174.891 177.584 -0.005 0.000 1.166 251 A CA -1.665 50.382 52.037 0.017 0.000 0.740 251 A CB 0.448 19.401 19.000 -0.079 0.000 1.181 251 A HN 0.298 nan 8.150 nan 0.000 0.446 252 P HA 0.307 nan 4.420 nan 0.000 0.267 252 P C 1.027 178.324 177.300 -0.004 0.000 1.201 252 P CA 1.849 64.957 63.100 0.013 0.000 0.775 252 P CB 0.609 32.321 31.700 0.021 0.000 0.854 253 G N 0.400 109.210 108.800 0.017 0.000 2.204 253 G HA2 -0.051 3.910 3.960 0.000 0.000 0.244 253 G HA3 -0.051 3.910 3.960 0.000 0.000 0.244 253 G C 0.476 175.380 174.900 0.006 0.000 1.062 253 G CA -0.294 44.814 45.100 0.014 0.000 0.798 253 G HN 0.862 nan 8.290 nan 0.000 0.496 254 G N -1.333 107.480 108.800 0.021 0.000 2.537 254 G HA2 0.740 4.700 3.960 0.000 0.000 0.297 254 G HA3 0.740 4.700 3.960 0.000 0.000 0.297 254 G C 0.139 175.033 174.900 -0.010 0.000 1.310 254 G CA -0.985 44.108 45.100 -0.012 0.000 1.027 254 G HN 0.514 nan 8.290 nan 0.000 0.505 255 L N -0.509 120.653 121.223 -0.102 0.000 2.453 255 L HA 0.307 4.647 4.340 0.000 0.000 0.261 255 L C 0.697 177.411 176.870 -0.261 0.000 1.179 255 L CA -0.005 54.737 54.840 -0.164 0.000 0.813 255 L CB 0.869 42.731 42.059 -0.327 0.000 1.110 255 L HN 0.266 nan 8.230 nan 0.000 0.466 256 L N 0.761 121.779 121.223 -0.341 0.000 2.436 256 L HA 0.200 4.540 4.340 0.000 0.000 0.265 256 L C 1.538 177.946 176.870 -0.769 0.000 1.168 256 L CA -0.225 54.115 54.840 -0.833 0.000 0.815 256 L CB 0.498 42.308 42.059 -0.415 0.000 1.109 256 L HN 0.687 nan 8.230 nan 0.000 0.462 257 S N 0.793 115.835 115.700 -1.096 0.000 2.359 257 S HA -0.196 4.274 4.470 0.000 0.000 0.224 257 S C 1.871 176.323 174.600 -0.246 0.000 1.035 257 S CA 1.850 59.780 58.200 -0.450 0.000 1.018 257 S CB -0.281 62.788 63.200 -0.217 0.000 0.876 257 S HN 0.726 nan 8.310 nan 0.000 0.448 258 R N 1.451 121.823 120.500 -0.214 0.000 2.152 258 R HA -0.025 4.315 4.340 0.000 0.000 0.232 258 R C 1.709 177.968 176.300 -0.068 0.000 1.117 258 R CA 1.544 57.587 56.100 -0.095 0.000 0.981 258 R CB -0.475 29.794 30.300 -0.052 0.000 0.870 258 R HN 0.417 nan 8.270 nan 0.000 0.451 259 E N 1.002 121.150 120.200 -0.087 0.000 2.072 259 E HA -0.110 4.241 4.350 0.000 0.000 0.191 259 E C 2.111 178.697 176.600 -0.023 0.000 0.985 259 E CA 1.418 57.827 56.400 0.015 0.000 0.801 259 E CB 0.046 29.801 29.700 0.091 0.000 0.750 259 E HN 0.136 nan 8.360 nan 0.000 0.452 260 V N 1.420 121.260 119.914 -0.123 0.000 2.307 260 V HA -0.248 3.872 4.120 0.000 0.000 0.245 260 V C 2.286 178.344 176.094 -0.061 0.000 1.045 260 V CA 1.464 63.690 62.300 -0.124 0.000 1.024 260 V CB -0.388 31.349 31.823 -0.144 0.000 0.651 260 V HN 0.258 nan 8.190 nan 0.000 0.449 261 L N 0.023 121.214 121.223 -0.054 0.000 2.046 261 L HA -0.144 4.196 4.340 0.000 0.000 0.208 261 L C 2.700 179.567 176.870 -0.005 0.000 1.077 261 L CA 1.564 56.388 54.840 -0.026 0.000 0.747 261 L CB -0.784 41.259 42.059 -0.027 0.000 0.896 261 L HN 0.357 nan 8.230 nan 0.000 0.432 262 A N -0.119 122.702 122.820 0.002 0.000 1.930 262 A HA -0.197 4.123 4.320 0.000 0.000 0.217 262 A C 2.196 179.802 177.584 0.036 0.000 1.175 262 A CA 1.458 53.507 52.037 0.020 0.000 0.627 262 A CB -0.601 18.415 19.000 0.027 0.000 0.815 262 A HN 0.314 nan 8.150 nan 0.000 0.443 263 L N -0.144 121.106 121.223 0.045 0.000 2.046 263 L HA -0.047 4.293 4.340 0.000 0.000 0.208 263 L C 2.095 178.987 176.870 0.037 0.000 1.077 263 L CA 1.604 56.481 54.840 0.061 0.000 0.747 263 L CB -0.516 41.583 42.059 0.067 0.000 0.896 263 L HN 0.385 nan 8.230 nan 0.000 0.432 264 L N -0.447 120.787 121.223 0.019 0.000 2.450 264 L HA -0.183 4.157 4.340 0.000 0.000 0.224 264 L C 2.976 179.866 176.870 0.032 0.000 1.149 264 L CA 0.930 55.782 54.840 0.018 0.000 0.816 264 L CB -0.899 41.160 42.059 -0.000 0.000 0.932 264 L HN 0.379 nan 8.230 nan 0.000 0.449 265 R N 0.335 120.858 120.500 0.040 0.000 2.159 265 R HA -0.226 4.114 4.340 0.000 0.000 0.237 265 R C 2.210 178.533 176.300 0.039 0.000 1.131 265 R CA 1.723 57.856 56.100 0.054 0.000 0.982 265 R CB -2.276 28.056 30.300 0.053 0.000 0.868 265 R HN 0.790 nan 8.270 nan 0.000 0.453 266 C N -1.434 117.884 119.300 0.031 0.000 2.456 266 C HA 0.133 4.593 4.460 0.000 0.000 0.279 266 C C 2.275 177.272 174.990 0.011 0.000 1.427 266 C CA 0.328 59.358 59.018 0.020 0.000 1.778 266 C CB -1.086 26.668 27.740 0.023 0.000 1.842 266 C HN 0.359 nan 8.230 nan 0.000 0.531 267 V N 2.263 122.191 119.914 0.024 0.000 2.469 267 V HA -0.080 4.040 4.120 0.000 0.000 0.251 267 V C 2.922 179.006 176.094 -0.017 0.000 1.064 267 V CA 2.334 64.652 62.300 0.030 0.000 1.066 267 V CB -1.451 30.419 31.823 0.078 0.000 0.667 267 V HN 0.733 nan 8.190 nan 0.000 0.461 268 G N -0.752 108.025 108.800 -0.039 0.000 2.559 268 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 268 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 268 G C 1.017 175.848 174.900 -0.114 0.000 1.126 268 G CA 0.646 45.684 45.100 -0.104 0.000 0.778 268 G HN 0.530 nan 8.290 nan 0.000 0.543 269 D N -0.190 120.165 120.400 -0.074 0.000 2.339 269 D HA 0.180 4.820 4.640 0.000 0.000 0.217 269 D C 1.315 177.565 176.300 -0.082 0.000 1.050 269 D CA 0.061 54.019 54.000 -0.071 0.000 0.856 269 D CB 0.689 41.466 40.800 -0.038 0.000 0.922 269 D HN 0.281 nan 8.370 nan 0.000 0.518 270 L N -0.154 121.012 121.223 -0.095 0.000 2.585 270 L HA 0.561 4.901 4.340 0.000 0.000 0.260 270 L C 0.942 177.708 176.870 -0.173 0.000 1.085 270 L CA -0.900 53.886 54.840 -0.091 0.000 0.913 270 L CB 0.470 42.504 42.059 -0.042 0.000 1.638 270 L HN -0.344 nan 8.230 nan 0.000 0.531 271 K N 1.404 121.718 120.400 -0.144 0.000 2.682 271 K HA 0.411 4.731 4.320 0.000 0.000 0.189 271 K C -2.718 173.827 176.600 -0.092 0.000 1.062 271 K CA -1.636 54.541 56.287 -0.184 0.000 0.997 271 K CB -0.300 32.146 32.500 -0.090 0.000 1.405 271 K HN 0.317 nan 8.250 nan 0.000 0.588 272 P HA 0.073 nan 4.420 nan 0.000 0.271 272 P C 0.627 177.905 177.300 -0.037 0.000 1.220 272 P CA 0.079 63.160 63.100 -0.032 0.000 0.768 272 P CB 1.542 33.316 31.700 0.123 0.000 0.848 273 V N 0.128 119.900 119.914 -0.237 0.000 3.432 273 V HA 0.642 4.762 4.120 0.000 0.000 0.298 273 V C 0.460 176.297 176.094 -0.428 0.000 1.464 273 V CA 0.335 62.453 62.300 -0.302 0.000 1.046 273 V CB 0.072 31.538 31.823 -0.595 0.000 0.887 273 V HN 0.724 nan 8.190 nan 0.000 0.441 274 G N 0.291 108.655 108.800 -0.726 0.000 2.442 274 G HA2 0.602 4.562 3.960 0.000 0.000 0.296 274 G HA3 0.602 4.562 3.960 0.000 0.000 0.296 274 G C -1.623 172.492 174.900 -1.307 0.000 1.564 274 G CA -0.517 44.003 45.100 -0.967 0.000 0.828 274 G HN 0.316 nan 8.290 nan 0.000 0.571 275 F N 0.024 119.584 119.950 -0.651 0.000 2.686 275 F HA 0.796 5.323 4.527 0.000 0.000 0.311 275 F C -0.787 174.890 175.800 -0.204 0.000 1.128 275 F CA -1.056 56.602 58.000 -0.570 0.000 0.946 275 F CB 2.577 41.435 39.000 -0.235 0.000 1.336 275 F HN 0.716 nan 8.300 nan 0.000 0.457 276 D N -1.148 119.336 120.400 0.141 0.000 2.609 276 D HA 0.650 5.290 4.640 0.000 0.000 0.239 276 D C -1.904 174.469 176.300 0.121 0.000 1.229 276 D CA -0.754 53.366 54.000 0.200 0.000 0.808 276 D CB 2.136 43.132 40.800 0.327 0.000 1.448 276 D HN 0.417 nan 8.370 nan 0.000 0.433 277 V N 1.139 121.091 119.914 0.063 0.000 2.462 277 V HA 0.494 4.614 4.120 0.000 0.000 0.288 277 V C -0.700 175.396 176.094 0.003 0.000 1.020 277 V CA -0.545 61.769 62.300 0.024 0.000 0.857 277 V CB 0.912 32.742 31.823 0.011 0.000 1.013 277 V HN 0.589 nan 8.190 nan 0.000 0.431 278 M N 2.266 121.837 119.600 -0.048 0.000 2.724 278 M HA 0.688 5.168 4.480 0.000 0.000 0.310 278 M C 0.603 176.887 176.300 -0.026 0.000 1.217 278 M CA -0.520 54.737 55.300 -0.071 0.000 0.894 278 M CB 1.313 33.763 32.600 -0.251 0.000 1.719 278 M HN 0.620 nan 8.290 nan 0.000 0.479 279 E N -1.275 118.943 120.200 0.030 0.000 3.763 279 E HA -0.112 4.238 4.350 0.000 0.000 0.319 279 E C -0.765 175.891 176.600 0.093 0.000 0.804 279 E CA 0.261 56.714 56.400 0.087 0.000 1.196 279 E CB -2.105 27.668 29.700 0.121 0.000 1.607 279 E HN 0.527 nan 8.360 nan 0.000 0.431 280 V N 1.722 121.686 119.914 0.083 0.000 2.485 280 V HA 0.126 4.246 4.120 0.000 0.000 0.287 280 V C 0.868 177.036 176.094 0.124 0.000 1.022 280 V CA 0.831 63.192 62.300 0.101 0.000 1.067 280 V CB 1.370 33.250 31.823 0.095 0.000 0.967 280 V HN 0.211 nan 8.190 nan 0.000 0.479 281 S N 7.303 123.096 115.700 0.155 0.000 2.622 281 S HA 0.454 4.924 4.470 0.000 0.000 0.283 281 S C -1.492 173.244 174.600 0.226 0.000 1.197 281 S CA -1.404 56.922 58.200 0.211 0.000 1.146 281 S CB 1.406 64.761 63.200 0.257 0.000 1.007 281 S HN 0.568 nan 8.310 nan 0.000 0.478 282 P HA -0.061 nan 4.420 nan 0.000 0.220 282 P C 1.454 178.770 177.300 0.026 0.000 1.148 282 P CA 0.309 63.465 63.100 0.094 0.000 0.803 282 P CB 0.123 31.867 31.700 0.073 0.000 0.782 283 L N -1.698 119.513 121.223 -0.020 0.000 2.187 283 L HA -0.125 4.215 4.340 0.000 0.000 0.213 283 L C 1.685 178.359 176.870 -0.328 0.000 1.100 283 L CA 1.753 56.462 54.840 -0.218 0.000 0.765 283 L CB -1.347 40.521 42.059 -0.319 0.000 0.904 283 L HN -0.017 nan 8.230 nan 0.000 0.437 284 Y N -1.937 118.373 120.300 0.016 0.000 2.457 284 Y HA 0.157 4.707 4.550 0.000 0.000 0.263 284 Y C 1.086 177.001 175.900 0.024 0.000 1.164 284 Y CA -0.723 57.391 58.100 0.024 0.000 1.274 284 Y CB -0.078 38.409 38.460 0.045 0.000 1.097 284 Y HN 0.083 nan 8.280 nan 0.000 0.523 285 D N 0.140 120.608 120.400 0.112 0.000 2.377 285 D HA 0.283 4.923 4.640 0.000 0.000 0.245 285 D C -0.187 176.138 176.300 0.041 0.000 1.196 285 D CA 0.382 54.432 54.000 0.083 0.000 0.962 285 D CB 0.593 41.433 40.800 0.067 0.000 1.127 285 D HN 0.382 nan 8.370 nan 0.000 0.471 286 H N -1.799 117.290 119.070 0.033 0.000 2.782 286 H HA 0.550 5.106 4.556 0.000 0.000 0.347 286 H C 0.961 176.293 175.328 0.007 0.000 1.038 286 H CA -0.483 55.572 56.048 0.011 0.000 1.255 286 H CB 1.189 30.956 29.762 0.008 0.000 1.623 286 H HN 0.744 nan 8.280 nan 0.000 0.525 287 G N 0.340 109.138 108.800 -0.002 0.000 2.187 287 G HA2 0.091 4.051 3.960 0.000 0.000 0.261 287 G HA3 0.091 4.051 3.960 0.000 0.000 0.261 287 G C 2.091 176.995 174.900 0.006 0.000 1.000 287 G CA 1.719 46.817 45.100 -0.003 0.000 0.718 287 G HN 2.650 nan 8.290 nan 0.000 0.519 288 G N -0.421 108.386 108.800 0.012 0.000 2.180 288 G HA2 -0.323 3.637 3.960 0.000 0.000 0.263 288 G HA3 -0.323 3.637 3.960 0.000 0.000 0.263 288 G C 1.358 176.279 174.900 0.035 0.000 0.989 288 G CA 1.367 46.481 45.100 0.023 0.000 0.692 288 G HN 2.052 nan 8.290 nan 0.000 0.526 289 I N -2.646 117.946 120.570 0.036 0.000 2.454 289 I HA -0.043 4.127 4.170 0.000 0.000 0.254 289 I C 2.205 178.364 176.117 0.069 0.000 1.156 289 I CA 2.029 63.358 61.300 0.048 0.000 1.433 289 I CB -0.728 37.297 38.000 0.041 0.000 1.082 289 I HN 0.045 nan 8.210 nan 0.000 0.432 290 T N 0.704 115.302 114.554 0.073 0.000 2.812 290 T HA -0.077 4.273 4.350 0.000 0.000 0.264 290 T C 2.089 176.840 174.700 0.086 0.000 1.042 290 T CA 1.811 63.964 62.100 0.088 0.000 1.140 290 T CB -0.201 68.724 68.868 0.095 0.000 0.870 290 T HN 0.411 nan 8.240 nan 0.000 0.445 291 S N 0.961 116.709 115.700 0.080 0.000 2.402 291 S HA 0.079 4.549 4.470 0.000 0.000 0.229 291 S C 2.019 176.668 174.600 0.082 0.000 1.021 291 S CA 0.624 58.876 58.200 0.086 0.000 0.974 291 S CB -0.355 62.893 63.200 0.080 0.000 0.800 291 S HN 0.403 nan 8.310 nan 0.000 0.484 292 I N 0.936 121.543 120.570 0.061 0.000 2.202 292 I HA -0.159 4.011 4.170 0.000 0.000 0.242 292 I C 2.290 178.441 176.117 0.057 0.000 1.091 292 I CA 0.780 62.108 61.300 0.046 0.000 1.368 292 I CB -0.307 37.712 38.000 0.032 0.000 1.058 292 I HN 0.254 nan 8.210 nan 0.000 0.410 293 L N 1.388 122.652 121.223 0.069 0.000 2.046 293 L HA -0.160 4.180 4.340 0.000 0.000 0.208 293 L C 2.563 179.476 176.870 0.072 0.000 1.077 293 L CA 2.145 57.026 54.840 0.069 0.000 0.747 293 L CB -0.822 41.288 42.059 0.085 0.000 0.896 293 L HN 0.189 nan 8.230 nan 0.000 0.432 294 A N -1.498 121.374 122.820 0.088 0.000 1.908 294 A HA -0.225 4.095 4.320 0.000 0.000 0.218 294 A C 2.265 179.943 177.584 0.156 0.000 1.181 294 A CA 2.387 54.485 52.037 0.102 0.000 0.627 294 A CB -1.273 17.791 19.000 0.107 0.000 0.818 294 A HN 0.536 nan 8.150 nan 0.000 0.445 295 T N -0.511 114.152 114.554 0.183 0.000 2.708 295 T HA -0.154 4.197 4.350 0.000 0.000 0.266 295 T C 1.914 176.709 174.700 0.157 0.000 1.037 295 T CA 1.766 64.008 62.100 0.237 0.000 1.146 295 T CB -0.262 68.639 68.868 0.055 0.000 0.865 295 T HN 0.630 nan 8.240 nan 0.000 0.435 296 E N 0.971 121.216 120.200 0.075 0.000 2.118 296 E HA -0.074 4.276 4.350 0.000 0.000 0.195 296 E C 1.971 178.599 176.600 0.046 0.000 0.992 296 E CA 1.031 57.456 56.400 0.042 0.000 0.804 296 E CB -0.545 29.168 29.700 0.021 0.000 0.741 296 E HN 0.543 nan 8.360 nan 0.000 0.458 297 I N -0.172 120.428 120.570 0.049 0.000 2.179 297 I HA -0.199 3.971 4.170 0.000 0.000 0.242 297 I C 2.365 178.486 176.117 0.007 0.000 1.088 297 I CA 1.281 62.592 61.300 0.018 0.000 1.357 297 I CB -0.634 37.374 38.000 0.014 0.000 1.051 297 I HN 0.283 nan 8.210 nan 0.000 0.409 298 G N 0.408 109.257 108.800 0.081 0.000 2.421 298 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 298 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 298 G C 1.865 176.829 174.900 0.108 0.000 1.171 298 G CA 0.851 45.999 45.100 0.080 0.000 0.775 298 G HN 0.496 nan 8.290 nan 0.000 0.543 299 A N 0.768 123.696 122.820 0.178 0.000 1.908 299 A HA -0.077 4.243 4.320 0.000 0.000 0.218 299 A C 2.186 179.804 177.584 0.056 0.000 1.181 299 A CA 2.309 54.416 52.037 0.116 0.000 0.627 299 A CB -0.448 18.580 19.000 0.047 0.000 0.818 299 A HN 0.413 nan 8.150 nan 0.000 0.445 300 E N 0.111 120.327 120.200 0.027 0.000 2.077 300 E HA -0.114 4.236 4.350 0.000 0.000 0.193 300 E C 1.832 178.433 176.600 0.002 0.000 0.989 300 E CA 1.196 57.619 56.400 0.039 0.000 0.800 300 E CB -0.375 29.334 29.700 0.014 0.000 0.746 300 E HN 0.610 nan 8.360 nan 0.000 0.452 301 L N -0.141 120.989 121.223 -0.156 0.000 2.093 301 L HA -0.145 4.195 4.340 0.000 0.000 0.208 301 L C 2.443 179.098 176.870 -0.358 0.000 1.085 301 L CA 0.833 55.406 54.840 -0.446 0.000 0.755 301 L CB -0.377 41.141 42.059 -0.902 0.000 0.904 301 L HN 0.219 nan 8.230 nan 0.000 0.435 302 L N -1.634 119.504 121.223 -0.141 0.000 2.056 302 L HA -0.249 4.091 4.340 0.000 0.000 0.207 302 L C 2.630 179.600 176.870 0.166 0.000 1.078 302 L CA 1.201 56.094 54.840 0.089 0.000 0.749 302 L CB -0.649 41.530 42.059 0.200 0.000 0.901 302 L HN 0.214 nan 8.230 nan 0.000 0.433 303 Y N 0.844 121.158 120.300 0.022 0.000 2.181 303 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 303 Y C 2.704 178.645 175.900 0.068 0.000 1.146 303 Y CA 1.439 59.552 58.100 0.022 0.000 1.164 303 Y CB -0.129 38.311 38.460 -0.033 0.000 0.982 303 Y HN 0.150 nan 8.280 nan 0.000 0.515 304 Q N -0.977 118.760 119.800 -0.105 0.000 2.224 304 Q HA -0.217 4.123 4.340 0.000 0.000 0.203 304 Q C 2.069 178.039 176.000 -0.051 0.000 0.970 304 Q CA 1.526 57.237 55.803 -0.152 0.000 0.865 304 Q CB -0.893 27.843 28.738 -0.004 0.000 0.922 304 Q HN 0.715 nan 8.270 nan 0.000 0.445 305 Y N 1.281 121.608 120.300 0.045 0.000 2.181 305 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 305 Y C 2.249 178.208 175.900 0.097 0.000 1.146 305 Y CA 1.647 59.873 58.100 0.210 0.000 1.164 305 Y CB -0.198 38.517 38.460 0.426 0.000 0.982 305 Y HN 0.115 nan 8.280 nan 0.000 0.515 306 A N 0.288 123.196 122.820 0.148 0.000 1.898 306 A HA -0.191 4.129 4.320 0.000 0.000 0.216 306 A C 2.331 179.825 177.584 -0.149 0.000 1.181 306 A CA 1.743 53.804 52.037 0.041 0.000 0.620 306 A CB -0.772 18.240 19.000 0.019 0.000 0.819 306 A HN 0.525 nan 8.150 nan 0.000 0.442 307 R N -0.452 119.836 120.500 -0.354 0.000 2.081 307 R HA -0.083 4.257 4.340 0.000 0.000 0.235 307 R C 2.271 178.424 176.300 -0.246 0.000 1.131 307 R CA 1.408 57.314 56.100 -0.323 0.000 0.960 307 R CB -0.373 29.672 30.300 -0.425 0.000 0.856 307 R HN 0.443 nan 8.270 nan 0.000 0.436 308 A N 0.644 123.274 122.820 -0.316 0.000 1.930 308 A HA -0.074 4.246 4.320 0.000 0.000 0.217 308 A C 0.636 177.899 177.584 -0.535 0.000 1.175 308 A CA 1.019 52.783 52.037 -0.455 0.000 0.627 308 A CB -0.330 18.291 19.000 -0.630 0.000 0.815 308 A HN 0.337 nan 8.150 nan 0.000 0.443 309 H N 0.000 118.912 119.070 -0.263 0.000 2.539 309 H HA 0.000 4.556 4.556 0.000 0.000 0.296 309 H CA 0.000 55.911 56.048 -0.229 0.000 1.023 309 H CB 0.000 29.534 29.762 -0.381 0.000 1.292 309 H HN 0.000 nan 8.280 nan 0.000 0.496