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 2qv6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIQITVIQID NYGPWTVTPN PRRESDLQAL QSRLYADLNL MFGAHKGLVF DATA SEQUENCE YTRFDNLIAI TNGIDLITHK RIQESIRNRY PFTVSMVIAS AETPYEAQKL DATA SEQUENCE ATETLQEYGS AQDENRKEVL DVANELVVDG YVQIAHIDIN NITGTLTDIV DATA SEQUENCE SAYDTYLNVN KVKLALMEEL LKYNALLFFI GGDNFMAPSN GMSEEDFLDI DATA SEQUENCE FNRINKKYKI ELKAGIGIGR TAEDASNLAD IGLEKIRGKL VDKNVCTLKQ DATA SEQUENCE DDF 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 0.000 176.201 176.300 -0.165 0.000 1.140 1 M CA 0.000 55.208 55.300 -0.153 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 I N 1.723 122.195 120.570 -0.162 0.000 2.359 2 I HA 0.365 4.535 4.170 0.001 0.000 0.294 2 I C -0.676 175.411 176.117 -0.050 0.000 0.987 2 I CA -0.332 60.900 61.300 -0.113 0.000 1.225 2 I CB 1.621 39.553 38.000 -0.113 0.000 1.366 2 I HN 0.775 nan 8.210 nan 0.000 0.466 3 Q N 7.747 127.531 119.800 -0.026 0.000 2.257 3 Q HA 0.576 4.916 4.340 0.001 0.000 0.255 3 Q C -1.615 174.379 176.000 -0.009 0.000 0.920 3 Q CA -0.546 55.250 55.803 -0.012 0.000 0.927 3 Q CB 1.618 30.360 28.738 0.006 0.000 1.229 3 Q HN 0.656 nan 8.270 nan 0.000 0.433 4 I N 2.400 122.960 120.570 -0.017 0.000 2.647 4 I HA 0.348 4.519 4.170 0.001 0.000 0.295 4 I C -0.836 175.260 176.117 -0.034 0.000 1.078 4 I CA -0.731 60.555 61.300 -0.023 0.000 1.048 4 I CB 2.778 40.770 38.000 -0.014 0.000 1.239 4 I HN 0.594 nan 8.210 nan 0.000 0.421 5 T N 4.799 119.321 114.554 -0.052 0.000 2.792 5 T HA 0.484 4.835 4.350 0.001 0.000 0.280 5 T C -0.445 174.215 174.700 -0.066 0.000 0.990 5 T CA -0.451 61.623 62.100 -0.042 0.000 0.960 5 T CB 1.859 70.738 68.868 0.019 0.000 0.939 5 T HN 0.138 nan 8.240 nan 0.000 0.439 6 V N 4.798 124.683 119.914 -0.048 0.000 2.472 6 V HA 0.558 4.679 4.120 0.001 0.000 0.290 6 V C -0.229 175.842 176.094 -0.038 0.000 1.037 6 V CA -0.724 61.548 62.300 -0.047 0.000 0.908 6 V CB 1.287 33.086 31.823 -0.040 0.000 0.985 6 V HN 0.770 nan 8.190 nan 0.000 0.454 7 I N 4.397 124.941 120.570 -0.043 0.000 2.466 7 I HA 0.547 4.718 4.170 0.001 0.000 0.289 7 I C -0.433 175.649 176.117 -0.057 0.000 1.026 7 I CA -0.299 60.981 61.300 -0.035 0.000 1.078 7 I CB 1.880 39.867 38.000 -0.022 0.000 1.249 7 I HN 0.612 nan 8.210 nan 0.000 0.429 8 Q N 6.023 125.781 119.800 -0.070 0.000 2.331 8 Q HA 0.582 4.923 4.340 0.001 0.000 0.272 8 Q C -1.437 174.473 176.000 -0.149 0.000 1.062 8 Q CA -0.762 54.986 55.803 -0.091 0.000 0.806 8 Q CB 2.577 31.282 28.738 -0.054 0.000 1.312 8 Q HN 0.600 nan 8.270 nan 0.000 0.431 9 I N 3.328 123.748 120.570 -0.250 0.000 2.471 9 I HA 0.079 4.250 4.170 0.001 0.000 0.286 9 I C -0.191 175.813 176.117 -0.190 0.000 1.079 9 I CA -0.324 60.740 61.300 -0.393 0.000 1.398 9 I CB 0.613 38.059 38.000 -0.922 0.000 1.403 9 I HN 0.487 nan 8.210 nan 0.000 0.530 10 D N 6.712 127.041 120.400 -0.119 0.000 2.425 10 D HA -0.076 4.565 4.640 0.001 0.000 0.247 10 D C 0.855 177.182 176.300 0.045 0.000 1.147 10 D CA 0.475 54.464 54.000 -0.018 0.000 0.879 10 D CB 0.327 41.131 40.800 0.006 0.000 1.179 10 D HN 0.622 nan 8.370 nan 0.000 0.456 11 N N 1.741 120.490 118.700 0.082 0.000 2.708 11 N HA -0.329 4.412 4.740 0.001 0.000 0.251 11 N C 0.373 176.010 175.510 0.211 0.000 1.017 11 N CA -0.084 53.043 53.050 0.128 0.000 0.742 11 N CB -0.420 38.139 38.487 0.120 0.000 0.943 11 N HN 0.447 nan 8.380 nan 0.000 0.539 12 Y N -0.168 120.151 120.300 0.032 0.000 2.200 12 Y HA 0.018 4.569 4.550 0.001 0.000 0.290 12 Y C 2.209 178.220 175.900 0.185 0.000 1.137 12 Y CA 2.138 60.276 58.100 0.062 0.000 1.163 12 Y CB -0.695 37.719 38.460 -0.077 0.000 0.988 12 Y HN 0.209 nan 8.280 nan 0.000 0.518 13 G N 0.457 109.308 108.800 0.086 0.000 2.459 13 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 13 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 13 G C -0.430 174.481 174.900 0.019 0.000 1.183 13 G CA 0.987 46.080 45.100 -0.012 0.000 0.776 13 G HN 0.350 nan 8.290 nan 0.000 0.552 14 P HA -0.146 nan 4.420 nan 0.000 0.216 14 P C 1.307 178.673 177.300 0.110 0.000 1.150 14 P CA 1.077 64.226 63.100 0.081 0.000 0.837 14 P CB -0.148 31.614 31.700 0.103 0.000 0.786 15 W N 1.089 122.396 121.300 0.011 0.000 2.342 15 W HA -0.203 4.458 4.660 0.001 0.000 0.297 15 W C 2.058 178.567 176.519 -0.017 0.000 1.213 15 W CA 2.743 60.113 57.345 0.043 0.000 1.251 15 W CB -1.059 28.497 29.460 0.159 0.000 1.136 15 W HN -0.001 nan 8.180 nan 0.000 0.526 16 T N -2.362 112.181 114.554 -0.018 0.000 3.023 16 T HA -0.135 4.216 4.350 0.001 0.000 0.266 16 T C 1.368 175.913 174.700 -0.259 0.000 1.093 16 T CA 1.459 63.426 62.100 -0.222 0.000 1.129 16 T CB -0.722 68.018 68.868 -0.213 0.000 0.899 16 T HN 0.213 nan 8.240 nan 0.000 0.491 17 V N -2.917 116.890 119.914 -0.179 0.000 3.477 17 V HA 0.417 4.538 4.120 0.001 0.000 0.297 17 V C 0.452 176.466 176.094 -0.134 0.000 1.433 17 V CA -0.458 61.758 62.300 -0.139 0.000 1.052 17 V CB -0.117 31.657 31.823 -0.082 0.000 0.895 17 V HN 0.242 nan 8.190 nan 0.000 0.438 18 T N 3.838 118.296 114.554 -0.160 0.000 2.779 18 T HA 0.501 4.852 4.350 0.001 0.000 0.280 18 T C -1.472 173.122 174.700 -0.176 0.000 0.987 18 T CA -0.621 61.407 62.100 -0.120 0.000 0.966 18 T CB 2.153 70.991 68.868 -0.051 0.000 0.933 18 T HN 0.248 nan 8.240 nan 0.000 0.442 19 P HA 0.043 nan 4.420 nan 0.000 0.225 19 P C -0.128 177.122 177.300 -0.083 0.000 1.156 19 P CA 0.552 63.604 63.100 -0.081 0.000 0.787 19 P CB 0.540 32.204 31.700 -0.060 0.000 0.802 20 N N -0.430 118.203 118.700 -0.112 0.000 2.509 20 N HA 0.369 5.110 4.740 0.001 0.000 0.280 20 N C -3.070 172.361 175.510 -0.133 0.000 1.306 20 N CA -1.986 51.004 53.050 -0.100 0.000 0.782 20 N CB 0.667 39.105 38.487 -0.082 0.000 1.493 20 N HN -0.187 nan 8.380 nan 0.000 0.498 21 P HA 0.137 nan 4.420 nan 0.000 0.269 21 P C -0.575 176.655 177.300 -0.117 0.000 1.217 21 P CA 0.185 63.219 63.100 -0.109 0.000 0.783 21 P CB 0.638 32.295 31.700 -0.072 0.000 0.898 22 R N 1.177 121.607 120.500 -0.116 0.000 2.686 22 R HA 0.418 4.759 4.340 0.001 0.000 0.286 22 R C -0.143 176.128 176.300 -0.048 0.000 0.969 22 R CA -1.046 54.993 56.100 -0.102 0.000 0.898 22 R CB 1.664 31.874 30.300 -0.150 0.000 1.183 22 R HN 0.397 nan 8.270 nan 0.000 0.456 23 R N 1.557 122.039 120.500 -0.029 0.000 2.494 23 R HA -0.154 4.187 4.340 0.001 0.000 0.291 23 R C 1.069 177.373 176.300 0.006 0.000 0.953 23 R CA 0.236 56.330 56.100 -0.010 0.000 1.098 23 R CB 0.204 30.502 30.300 -0.002 0.000 0.911 23 R HN 0.605 nan 8.270 nan 0.000 0.407 24 E N 1.981 122.182 120.200 0.002 0.000 2.110 24 E HA -0.192 4.159 4.350 0.001 0.000 0.193 24 E C 1.619 178.228 176.600 0.014 0.000 0.988 24 E CA 2.097 58.502 56.400 0.009 0.000 0.804 24 E CB 0.058 29.758 29.700 0.000 0.000 0.745 24 E HN 0.655 nan 8.360 nan 0.000 0.458 25 S N -0.003 115.703 115.700 0.011 0.000 2.382 25 S HA -0.165 4.306 4.470 0.001 0.000 0.228 25 S C 1.607 176.224 174.600 0.028 0.000 1.027 25 S CA 1.301 59.508 58.200 0.012 0.000 0.991 25 S CB -0.358 62.846 63.200 0.007 0.000 0.823 25 S HN 0.192 nan 8.310 nan 0.000 0.469 26 D N 1.933 122.358 120.400 0.041 0.000 2.117 26 D HA 0.013 4.654 4.640 0.001 0.000 0.197 26 D C 2.018 178.388 176.300 0.117 0.000 0.987 26 D CA 1.072 55.116 54.000 0.072 0.000 0.829 26 D CB -0.367 40.477 40.800 0.073 0.000 0.961 26 D HN 0.412 nan 8.370 nan 0.000 0.460 27 L N 0.671 121.966 121.223 0.120 0.000 2.141 27 L HA -0.155 4.186 4.340 0.001 0.000 0.209 27 L C 2.493 179.426 176.870 0.106 0.000 1.094 27 L CA 0.739 55.686 54.840 0.179 0.000 0.763 27 L CB -0.314 41.845 42.059 0.167 0.000 0.908 27 L HN -0.051 nan 8.230 nan 0.000 0.437 28 Q N 0.112 119.928 119.800 0.027 0.000 2.084 28 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 28 Q C 2.460 178.450 176.000 -0.017 0.000 0.978 28 Q CA 1.820 57.592 55.803 -0.052 0.000 0.844 28 Q CB -0.434 28.267 28.738 -0.062 0.000 0.898 28 Q HN 0.521 nan 8.270 nan 0.000 0.426 29 A N 0.790 123.632 122.820 0.037 0.000 1.877 29 A HA -0.156 4.165 4.320 0.001 0.000 0.216 29 A C 2.152 179.805 177.584 0.115 0.000 1.186 29 A CA 1.332 53.406 52.037 0.063 0.000 0.620 29 A CB -0.727 18.308 19.000 0.058 0.000 0.822 29 A HN 0.327 nan 8.150 nan 0.000 0.443 30 L N -0.028 121.292 121.223 0.162 0.000 2.012 30 L HA -0.240 4.100 4.340 0.001 0.000 0.210 30 L C 2.509 179.548 176.870 0.282 0.000 1.073 30 L CA 2.462 57.457 54.840 0.257 0.000 0.748 30 L CB -0.793 41.472 42.059 0.344 0.000 0.891 30 L HN 0.524 nan 8.230 nan 0.000 0.431 31 Q N -1.302 118.609 119.800 0.185 0.000 2.079 31 Q HA -0.147 4.194 4.340 0.001 0.000 0.200 31 Q C 2.151 178.255 176.000 0.174 0.000 0.974 31 Q CA 1.831 57.708 55.803 0.123 0.000 0.840 31 Q CB -0.124 28.572 28.738 -0.071 0.000 0.898 31 Q HN 0.559 nan 8.270 nan 0.000 0.430 32 S N 0.651 116.419 115.700 0.113 0.000 2.383 32 S HA -0.135 4.335 4.470 0.001 0.000 0.227 32 S C 1.792 176.539 174.600 0.245 0.000 1.026 32 S CA 1.002 59.331 58.200 0.216 0.000 0.981 32 S CB -0.171 63.100 63.200 0.118 0.000 0.818 32 S HN 0.262 nan 8.310 nan 0.000 0.472 33 R N 0.794 121.418 120.500 0.208 0.000 2.081 33 R HA -0.046 4.295 4.340 0.001 0.000 0.235 33 R C 2.274 178.738 176.300 0.274 0.000 1.131 33 R CA 1.045 57.275 56.100 0.217 0.000 0.960 33 R CB -0.495 29.932 30.300 0.212 0.000 0.856 33 R HN 0.335 nan 8.270 nan 0.000 0.436 34 L N -0.161 121.237 121.223 0.291 0.000 2.012 34 L HA -0.224 4.117 4.340 0.001 0.000 0.210 34 L C 2.016 178.985 176.870 0.164 0.000 1.073 34 L CA 1.865 56.773 54.840 0.113 0.000 0.748 34 L CB -0.883 41.176 42.059 -0.000 0.000 0.891 34 L HN 0.256 nan 8.230 nan 0.000 0.431 35 Y N 0.362 120.729 120.300 0.112 0.000 2.165 35 Y HA -0.246 4.304 4.550 0.001 0.000 0.286 35 Y C 2.347 178.296 175.900 0.082 0.000 1.155 35 Y CA 1.625 59.792 58.100 0.112 0.000 1.164 35 Y CB -0.904 37.681 38.460 0.208 0.000 0.978 35 Y HN 0.285 nan 8.280 nan 0.000 0.513 36 A N 0.065 122.876 122.820 -0.015 0.000 1.877 36 A HA -0.176 4.145 4.320 0.001 0.000 0.216 36 A C 2.017 179.555 177.584 -0.078 0.000 1.186 36 A CA 1.911 53.873 52.037 -0.126 0.000 0.620 36 A CB -0.917 18.074 19.000 -0.015 0.000 0.822 36 A HN 0.494 nan 8.150 nan 0.000 0.443 37 D N 0.185 120.596 120.400 0.019 0.000 2.104 37 D HA -0.145 4.495 4.640 0.001 0.000 0.194 37 D C 1.951 178.253 176.300 0.004 0.000 0.994 37 D CA 1.156 55.174 54.000 0.031 0.000 0.830 37 D CB -0.448 40.418 40.800 0.110 0.000 0.959 37 D HN 0.433 nan 8.370 nan 0.000 0.452 38 L N 0.371 121.611 121.223 0.030 0.000 2.042 38 L HA -0.216 4.125 4.340 0.001 0.000 0.210 38 L C 2.037 178.977 176.870 0.117 0.000 1.076 38 L CA 1.218 56.126 54.840 0.113 0.000 0.749 38 L CB -0.446 41.717 42.059 0.173 0.000 0.893 38 L HN 0.053 nan 8.230 nan 0.000 0.432 39 N N -0.496 118.164 118.700 -0.066 0.000 2.188 39 N HA -0.129 4.612 4.740 0.001 0.000 0.184 39 N C 1.920 177.386 175.510 -0.074 0.000 1.018 39 N CA 0.734 53.709 53.050 -0.124 0.000 0.858 39 N CB 0.020 38.321 38.487 -0.310 0.000 0.989 39 N HN 0.218 nan 8.380 nan 0.000 0.426 40 L N 0.122 121.301 121.223 -0.073 0.000 2.027 40 L HA -0.138 4.203 4.340 0.001 0.000 0.206 40 L C 2.157 178.996 176.870 -0.052 0.000 1.074 40 L CA 1.127 55.929 54.840 -0.062 0.000 0.745 40 L CB -0.331 41.695 42.059 -0.056 0.000 0.898 40 L HN 0.297 nan 8.230 nan 0.000 0.433 41 M N -1.610 117.957 119.600 -0.055 0.000 2.193 41 M HA -0.109 4.371 4.480 0.001 0.000 0.265 41 M C 2.243 178.478 176.300 -0.109 0.000 1.071 41 M CA 1.658 56.894 55.300 -0.106 0.000 1.140 41 M CB -0.361 32.131 32.600 -0.180 0.000 1.369 41 M HN 0.044 nan 8.290 nan 0.000 0.423 42 F N 0.725 120.647 119.950 -0.047 0.000 2.234 42 F HA -0.012 4.515 4.527 0.001 0.000 0.299 42 F C 2.583 178.356 175.800 -0.044 0.000 1.087 42 F CA 1.460 59.426 58.000 -0.057 0.000 1.340 42 F CB -1.172 37.754 39.000 -0.123 0.000 1.031 42 F HN 0.164 nan 8.300 nan 0.000 0.500 43 G N -0.442 108.414 108.800 0.092 0.000 2.432 43 G HA2 -0.206 3.755 3.960 0.001 0.000 0.219 43 G HA3 -0.206 3.755 3.960 0.001 0.000 0.219 43 G C 1.910 176.792 174.900 -0.030 0.000 1.135 43 G CA 0.736 45.838 45.100 0.004 0.000 0.767 43 G HN 0.436 nan 8.290 nan 0.000 0.550 44 A N -0.091 122.687 122.820 -0.069 0.000 2.024 44 A HA -0.096 4.225 4.320 0.001 0.000 0.220 44 A C 1.736 179.121 177.584 -0.331 0.000 1.164 44 A CA 1.269 53.182 52.037 -0.206 0.000 0.643 44 A CB -0.430 18.406 19.000 -0.273 0.000 0.806 44 A HN 0.531 nan 8.150 nan 0.000 0.451 45 H N -1.158 117.894 119.070 -0.030 0.000 2.469 45 H HA 0.194 4.751 4.556 0.001 0.000 0.286 45 H C -0.288 175.049 175.328 0.015 0.000 1.106 45 H CA 0.150 56.191 56.048 -0.011 0.000 1.055 45 H CB 0.208 29.957 29.762 -0.022 0.000 1.618 45 H HN 0.490 nan 8.280 nan 0.000 0.559 46 K N -0.125 120.316 120.400 0.068 0.000 3.281 46 K HA -0.120 4.201 4.320 0.001 0.000 0.295 46 K C 0.767 177.396 176.600 0.049 0.000 1.233 46 K CA 0.645 56.959 56.287 0.045 0.000 0.866 46 K CB -1.507 31.020 32.500 0.046 0.000 1.265 46 K HN 0.479 nan 8.250 nan 0.000 0.482 47 G N 0.471 109.314 108.800 0.072 0.000 2.535 47 G HA2 0.650 4.611 3.960 0.001 0.000 0.303 47 G HA3 0.650 4.611 3.960 0.001 0.000 0.303 47 G C -0.871 173.981 174.900 -0.080 0.000 1.237 47 G CA -0.604 44.504 45.100 0.014 0.000 0.986 47 G HN 0.085 nan 8.290 nan 0.000 0.494 48 L N -0.659 120.441 121.223 -0.205 0.000 2.513 48 L HA 0.639 4.980 4.340 0.001 0.000 0.261 48 L C -0.986 175.542 176.870 -0.570 0.000 0.945 48 L CA -0.609 54.011 54.840 -0.366 0.000 0.848 48 L CB 2.285 44.115 42.059 -0.382 0.000 1.334 48 L HN 0.382 nan 8.230 nan 0.000 0.407 49 V N 4.269 123.815 119.914 -0.614 0.000 2.604 49 V HA 0.587 4.708 4.120 0.001 0.000 0.305 49 V C -0.745 174.983 176.094 -0.609 0.000 1.043 49 V CA -0.473 61.512 62.300 -0.525 0.000 0.888 49 V CB 1.671 33.368 31.823 -0.211 0.000 0.995 49 V HN 0.544 nan 8.190 nan 0.000 0.429 50 F N 2.753 122.545 119.950 -0.263 0.000 2.492 50 F HA 0.454 4.982 4.527 0.001 0.000 0.327 50 F C 0.851 176.383 175.800 -0.447 0.000 1.079 50 F CA -0.846 56.905 58.000 -0.414 0.000 0.967 50 F CB 1.171 39.500 39.000 -1.118 0.000 1.169 50 F HN 0.669 nan 8.300 nan 0.000 0.472 51 Y N -0.586 119.429 120.300 -0.475 0.000 2.337 51 Y HA 0.109 4.660 4.550 0.002 0.000 0.293 51 Y C 1.327 176.819 175.900 -0.681 0.000 1.123 51 Y CA 0.455 57.956 58.100 -0.998 0.000 1.201 51 Y CB -1.393 36.011 38.460 -1.759 0.000 1.011 51 Y HN 0.742 nan 8.280 nan 0.000 0.545 52 T N -0.001 114.280 114.554 -0.455 0.000 14.002 52 T HA -0.365 3.985 4.350 0.001 0.000 0.419 52 T C 1.014 175.687 174.700 -0.046 0.000 1.441 52 T CA 2.157 64.177 62.100 -0.133 0.000 2.337 52 T CB -1.035 67.812 68.868 -0.034 0.000 2.767 52 T HN 0.523 nan 8.240 nan 0.000 0.348 53 R N 0.907 121.391 120.500 -0.025 0.000 2.437 53 R HA 0.513 4.854 4.340 0.001 0.000 0.257 53 R C 0.724 177.145 176.300 0.201 0.000 0.927 53 R CA 0.454 56.612 56.100 0.097 0.000 1.078 53 R CB 0.227 30.595 30.300 0.112 0.000 1.161 53 R HN 0.542 nan 8.270 nan 0.000 0.529 54 F N 0.093 120.087 119.950 0.073 0.000 2.545 54 F HA -0.410 4.118 4.527 0.002 0.000 0.690 54 F C 1.615 177.375 175.800 -0.067 0.000 0.488 54 F CA 1.884 59.884 58.000 0.000 0.000 0.791 54 F CB -1.290 37.717 39.000 0.012 0.000 1.653 54 F HN 0.209 nan 8.300 nan 0.000 0.266 55 D N 0.298 120.786 120.400 0.146 0.000 2.317 55 D HA 0.020 4.661 4.640 0.001 0.000 0.211 55 D C 0.173 176.440 176.300 -0.056 0.000 0.966 55 D CA 1.063 55.046 54.000 -0.029 0.000 0.876 55 D CB -0.247 40.640 40.800 0.146 0.000 0.927 55 D HN 0.456 nan 8.370 nan 0.000 0.519 56 N N -0.121 118.574 118.700 -0.008 0.000 2.295 56 N HA 0.445 5.186 4.740 0.001 0.000 0.293 56 N C -1.288 174.197 175.510 -0.041 0.000 1.040 56 N CA -0.496 52.538 53.050 -0.026 0.000 0.840 56 N CB 2.403 40.892 38.487 0.004 0.000 1.468 56 N HN -0.052 nan 8.380 nan 0.000 0.478 57 L N 1.762 122.951 121.223 -0.056 0.000 2.376 57 L HA 0.662 5.002 4.340 0.001 0.000 0.258 57 L C -0.539 176.283 176.870 -0.081 0.000 1.013 57 L CA -0.580 54.212 54.840 -0.080 0.000 0.822 57 L CB 2.111 44.128 42.059 -0.071 0.000 1.388 57 L HN 0.408 nan 8.230 nan 0.000 0.413 58 I N 1.099 121.602 120.570 -0.112 0.000 2.509 58 I HA 0.840 5.011 4.170 0.001 0.000 0.293 58 I C -0.457 175.564 176.117 -0.160 0.000 1.020 58 I CA -0.509 60.731 61.300 -0.100 0.000 1.088 58 I CB 2.057 40.049 38.000 -0.013 0.000 1.267 58 I HN 0.685 nan 8.210 nan 0.000 0.430 59 A N 6.720 129.428 122.820 -0.187 0.000 2.449 59 A HA 0.809 5.130 4.320 0.001 0.000 0.302 59 A C -0.939 176.529 177.584 -0.193 0.000 1.048 59 A CA -0.480 51.367 52.037 -0.316 0.000 0.708 59 A CB 1.091 19.727 19.000 -0.606 0.000 1.274 59 A HN 0.629 nan 8.150 nan 0.000 0.410 60 I N 2.250 122.724 120.570 -0.159 0.000 2.315 60 I HA 0.352 4.523 4.170 0.001 0.000 0.291 60 I C 0.808 176.872 176.117 -0.089 0.000 1.006 60 I CA -0.083 61.180 61.300 -0.062 0.000 1.265 60 I CB 1.825 39.836 38.000 0.018 0.000 1.387 60 I HN 0.767 nan 8.210 nan 0.000 0.475 61 T N 0.366 114.901 114.554 -0.032 0.000 3.339 61 T HA 0.208 4.558 4.350 0.001 0.000 0.292 61 T C 0.384 175.130 174.700 0.078 0.000 1.012 61 T CA -0.620 61.497 62.100 0.028 0.000 0.937 61 T CB -0.592 68.337 68.868 0.101 0.000 1.164 61 T HN 0.443 nan 8.240 nan 0.000 0.509 62 N N 2.098 120.829 118.700 0.052 0.000 2.374 62 N HA 0.237 4.978 4.740 0.001 0.000 0.269 62 N C 1.313 176.871 175.510 0.081 0.000 1.310 62 N CA 1.637 54.724 53.050 0.061 0.000 0.877 62 N CB 0.342 38.861 38.487 0.055 0.000 1.096 62 N HN 0.789 nan 8.380 nan 0.000 0.484 63 G N 2.391 111.241 108.800 0.084 0.000 2.175 63 G HA2 -0.260 3.701 3.960 0.001 0.000 0.244 63 G HA3 -0.260 3.701 3.960 0.001 0.000 0.244 63 G C 0.101 175.058 174.900 0.094 0.000 0.982 63 G CA -0.362 44.790 45.100 0.086 0.000 0.641 63 G HN 0.578 nan 8.290 nan 0.000 0.527 64 I N 2.534 123.176 120.570 0.120 0.000 2.331 64 I HA 0.421 4.592 4.170 0.001 0.000 0.292 64 I C 0.415 176.651 176.117 0.197 0.000 0.998 64 I CA -0.846 60.526 61.300 0.120 0.000 1.267 64 I CB 1.124 39.196 38.000 0.120 0.000 1.386 64 I HN 0.302 nan 8.210 nan 0.000 0.476 65 D N 5.185 125.656 120.400 0.119 0.000 2.466 65 D HA 0.116 4.757 4.640 0.001 0.000 0.262 65 D C 0.755 177.166 176.300 0.184 0.000 1.177 65 D CA -0.626 53.438 54.000 0.106 0.000 1.035 65 D CB 0.892 41.715 40.800 0.039 0.000 1.105 65 D HN 0.273 nan 8.370 nan 0.000 0.551 66 L N -0.285 120.971 121.223 0.054 0.000 2.093 66 L HA -0.016 4.325 4.340 0.001 0.000 0.208 66 L C 1.988 178.889 176.870 0.052 0.000 1.085 66 L CA 1.268 56.115 54.840 0.012 0.000 0.755 66 L CB -0.461 41.577 42.059 -0.036 0.000 0.904 66 L HN 0.491 nan 8.230 nan 0.000 0.435 67 I N -0.867 119.717 120.570 0.024 0.000 2.315 67 I HA -0.246 3.925 4.170 0.001 0.000 0.248 67 I C 2.207 178.307 176.117 -0.029 0.000 1.117 67 I CA 1.458 62.758 61.300 -0.001 0.000 1.404 67 I CB -1.306 36.687 38.000 -0.011 0.000 1.071 67 I HN 0.291 nan 8.210 nan 0.000 0.419 68 T N -0.643 113.873 114.554 -0.064 0.000 2.746 68 T HA -0.194 4.157 4.350 0.001 0.000 0.267 68 T C 1.813 176.386 174.700 -0.211 0.000 1.039 68 T CA 1.401 63.373 62.100 -0.213 0.000 1.142 68 T CB -0.431 68.185 68.868 -0.420 0.000 0.866 68 T HN 0.355 nan 8.240 nan 0.000 0.444 69 H N 0.902 119.889 119.070 -0.138 0.000 2.352 69 H HA 0.025 4.582 4.556 0.001 0.000 0.299 69 H C 2.372 177.647 175.328 -0.087 0.000 1.097 69 H CA 1.560 57.561 56.048 -0.079 0.000 1.311 69 H CB -0.063 29.713 29.762 0.023 0.000 1.377 69 H HN 0.260 nan 8.280 nan 0.000 0.504 70 K N 0.731 121.165 120.400 0.056 0.000 2.057 70 K HA -0.127 4.194 4.320 0.001 0.000 0.207 70 K C 1.999 178.579 176.600 -0.032 0.000 1.049 70 K CA 1.226 57.518 56.287 0.007 0.000 0.931 70 K CB 0.165 32.666 32.500 0.002 0.000 0.714 70 K HN 0.230 nan 8.250 nan 0.000 0.440 71 R N 0.213 120.675 120.500 -0.063 0.000 2.115 71 R HA -0.036 4.304 4.340 0.001 0.000 0.226 71 R C 2.335 178.573 176.300 -0.103 0.000 1.100 71 R CA 1.133 57.188 56.100 -0.074 0.000 0.980 71 R CB -0.349 29.906 30.300 -0.074 0.000 0.875 71 R HN 0.294 nan 8.270 nan 0.000 0.445 72 I N 1.187 121.649 120.570 -0.178 0.000 2.252 72 I HA -0.280 3.891 4.170 0.001 0.000 0.245 72 I C 2.828 178.874 176.117 -0.118 0.000 1.102 72 I CA 1.276 62.440 61.300 -0.225 0.000 1.385 72 I CB -0.341 37.358 38.000 -0.501 0.000 1.064 72 I HN 0.236 nan 8.210 nan 0.000 0.414 73 Q N 0.958 120.716 119.800 -0.071 0.000 2.096 73 Q HA -0.288 4.052 4.340 0.001 0.000 0.204 73 Q C 2.171 178.162 176.000 -0.015 0.000 0.982 73 Q CA 1.932 57.722 55.803 -0.023 0.000 0.850 73 Q CB -0.034 28.703 28.738 -0.001 0.000 0.901 73 Q HN 0.481 nan 8.270 nan 0.000 0.422 74 E N -0.694 119.493 120.200 -0.022 0.000 2.106 74 E HA -0.169 4.182 4.350 0.001 0.000 0.192 74 E C 1.938 178.535 176.600 -0.006 0.000 0.984 74 E CA 1.108 57.501 56.400 -0.012 0.000 0.806 74 E CB -0.106 29.584 29.700 -0.017 0.000 0.750 74 E HN 0.241 nan 8.360 nan 0.000 0.458 75 S N 0.112 115.803 115.700 -0.015 0.000 2.368 75 S HA -0.117 4.353 4.470 0.001 0.000 0.225 75 S C 1.966 176.598 174.600 0.054 0.000 1.030 75 S CA 1.014 59.216 58.200 0.004 0.000 0.999 75 S CB -0.173 63.018 63.200 -0.015 0.000 0.844 75 S HN 0.302 nan 8.310 nan 0.000 0.459 76 I N 1.877 122.478 120.570 0.052 0.000 2.226 76 I HA -0.111 4.060 4.170 0.001 0.000 0.245 76 I C 2.615 178.806 176.117 0.124 0.000 1.100 76 I CA 1.383 62.748 61.300 0.108 0.000 1.374 76 I CB -1.430 36.553 38.000 -0.029 0.000 1.057 76 I HN 0.416 nan 8.210 nan 0.000 0.413 77 R N 1.197 121.729 120.500 0.053 0.000 2.127 77 R HA -0.181 4.159 4.340 0.001 0.000 0.238 77 R C 1.729 178.038 176.300 0.015 0.000 1.134 77 R CA 1.627 57.745 56.100 0.031 0.000 0.975 77 R CB -0.042 30.269 30.300 0.018 0.000 0.865 77 R HN 0.364 nan 8.270 nan 0.000 0.447 78 N N 0.008 118.718 118.700 0.016 0.000 2.463 78 N HA -0.020 4.721 4.740 0.001 0.000 0.181 78 N C 0.705 176.192 175.510 -0.039 0.000 1.078 78 N CA 0.784 53.828 53.050 -0.010 0.000 0.902 78 N CB 0.319 38.800 38.487 -0.010 0.000 0.970 78 N HN 0.312 nan 8.380 nan 0.000 0.451 79 R N -1.579 118.900 120.500 -0.035 0.000 2.531 79 R HA 0.219 4.560 4.340 0.001 0.000 0.316 79 R C -0.417 175.641 176.300 -0.404 0.000 0.955 79 R CA -0.066 55.927 56.100 -0.178 0.000 1.120 79 R CB 0.760 30.954 30.300 -0.178 0.000 1.361 79 R HN 0.079 nan 8.270 nan 0.000 0.534 80 Y N 0.668 120.814 120.300 -0.256 0.000 2.562 80 Y HA 0.311 4.862 4.550 0.001 0.000 0.343 80 Y C -1.575 173.999 175.900 -0.542 0.000 1.025 80 Y CA -2.516 55.279 58.100 -0.509 0.000 1.082 80 Y CB 1.385 39.356 38.460 -0.815 0.000 1.264 80 Y HN -0.160 nan 8.280 nan 0.000 0.478 81 P HA 0.028 nan 4.420 nan 0.000 0.256 81 P C -1.075 175.953 177.300 -0.453 0.000 1.335 81 P CA 0.783 63.666 63.100 -0.360 0.000 0.808 81 P CB -0.357 31.270 31.700 -0.121 0.000 1.305 82 F N -2.488 117.343 119.950 -0.198 0.000 2.745 82 F HA 0.690 5.218 4.527 0.001 0.000 0.316 82 F C -0.301 175.419 175.800 -0.132 0.000 1.155 82 F CA -1.582 56.269 58.000 -0.248 0.000 0.937 82 F CB 0.166 38.909 39.000 -0.430 0.000 1.361 82 F HN -0.282 nan 8.300 nan 0.000 0.472 83 T N -0.580 114.107 114.554 0.221 0.000 2.940 83 T HA 0.830 5.181 4.350 0.001 0.000 0.288 83 T C -0.709 174.027 174.700 0.060 0.000 1.045 83 T CA -0.380 61.795 62.100 0.124 0.000 1.018 83 T CB 1.614 70.516 68.868 0.057 0.000 1.151 83 T HN 1.626 nan 8.240 nan 0.000 0.529 84 V N -1.649 118.273 119.914 0.013 0.000 2.735 84 V HA 0.843 4.964 4.120 0.001 0.000 0.310 84 V C -0.483 175.591 176.094 -0.033 0.000 1.061 84 V CA -0.783 61.492 62.300 -0.042 0.000 0.913 84 V CB 1.723 33.515 31.823 -0.052 0.000 1.005 84 V HN 1.016 nan 8.190 nan 0.000 0.428 85 S N 4.813 120.482 115.700 -0.050 0.000 2.549 85 S HA 0.849 5.320 4.470 0.001 0.000 0.297 85 S C -0.450 174.121 174.600 -0.049 0.000 1.115 85 S CA -0.690 57.472 58.200 -0.064 0.000 1.059 85 S CB 1.296 64.445 63.200 -0.085 0.000 1.046 85 S HN 0.826 nan 8.310 nan 0.000 0.506 86 M N 2.566 122.133 119.600 -0.054 0.000 2.271 86 M HA 0.440 4.921 4.480 0.001 0.000 0.285 86 M C -1.607 174.651 176.300 -0.071 0.000 1.059 86 M CA -0.572 54.717 55.300 -0.017 0.000 0.940 86 M CB 2.107 34.759 32.600 0.087 0.000 1.636 86 M HN 0.271 nan 8.290 nan 0.000 0.460 87 V N 4.363 124.235 119.914 -0.070 0.000 2.604 87 V HA 0.608 4.729 4.120 0.001 0.000 0.305 87 V C -0.436 175.610 176.094 -0.080 0.000 1.043 87 V CA -0.616 61.633 62.300 -0.086 0.000 0.888 87 V CB 2.423 34.206 31.823 -0.067 0.000 0.995 87 V HN 0.727 nan 8.190 nan 0.000 0.429 88 I N 3.389 123.896 120.570 -0.106 0.000 2.493 88 I HA 0.871 5.042 4.170 0.001 0.000 0.298 88 I C 0.099 176.174 176.117 -0.070 0.000 0.998 88 I CA -0.501 60.732 61.300 -0.111 0.000 1.137 88 I CB 1.936 39.813 38.000 -0.205 0.000 1.310 88 I HN 0.725 nan 8.210 nan 0.000 0.445 89 A N 3.766 126.554 122.820 -0.053 0.000 2.547 89 A HA 0.790 5.111 4.320 0.001 0.000 0.297 89 A C -1.015 176.549 177.584 -0.032 0.000 1.056 89 A CA -0.475 51.539 52.037 -0.039 0.000 0.688 89 A CB 1.766 20.743 19.000 -0.037 0.000 1.282 89 A HN 0.573 nan 8.150 nan 0.000 0.400 90 S N -0.256 115.429 115.700 -0.025 0.000 2.578 90 S HA 0.971 5.442 4.470 0.001 0.000 0.301 90 S C -0.061 174.528 174.600 -0.018 0.000 1.091 90 S CA 0.103 58.290 58.200 -0.021 0.000 1.032 90 S CB 1.737 64.928 63.200 -0.015 0.000 1.064 90 S HN 2.146 nan 8.310 nan 0.000 0.508 91 A N 0.845 123.653 122.820 -0.020 0.000 2.544 91 A HA 0.525 4.846 4.320 0.001 0.000 0.291 91 A C 0.069 177.642 177.584 -0.019 0.000 1.055 91 A CA -0.627 51.404 52.037 -0.011 0.000 0.651 91 A CB 0.250 19.247 19.000 -0.005 0.000 1.296 91 A HN 0.676 nan 8.150 nan 0.000 0.431 92 E N -0.198 120.000 120.200 -0.003 0.000 2.208 92 E HA -0.014 4.337 4.350 0.001 0.000 0.193 92 E C 0.639 177.231 176.600 -0.014 0.000 0.988 92 E CA 1.603 57.998 56.400 -0.007 0.000 0.828 92 E CB 0.028 29.741 29.700 0.023 0.000 0.763 92 E HN 0.791 nan 8.360 nan 0.000 0.478 93 T N -2.454 112.108 114.554 0.014 0.000 2.885 93 T HA 0.263 4.614 4.350 0.001 0.000 0.285 93 T C -2.428 172.297 174.700 0.041 0.000 1.019 93 T CA -2.351 59.770 62.100 0.036 0.000 1.010 93 T CB 2.132 71.045 68.868 0.075 0.000 1.022 93 T HN -0.338 nan 8.240 nan 0.000 0.466 94 P HA -0.117 nan 4.420 nan 0.000 0.216 94 P C 0.993 178.335 177.300 0.069 0.000 1.153 94 P CA 0.968 64.104 63.100 0.060 0.000 0.858 94 P CB -0.133 31.617 31.700 0.084 0.000 0.789 95 Y N 0.915 121.215 120.300 0.001 0.000 2.200 95 Y HA -0.164 4.387 4.550 0.001 0.000 0.290 95 Y C 2.196 178.094 175.900 -0.004 0.000 1.137 95 Y CA 1.601 59.697 58.100 -0.005 0.000 1.163 95 Y CB -0.525 37.924 38.460 -0.017 0.000 0.988 95 Y HN -0.049 nan 8.280 nan 0.000 0.518 96 E N 0.238 120.502 120.200 0.107 0.000 2.049 96 E HA -0.282 4.069 4.350 0.001 0.000 0.198 96 E C 2.389 178.952 176.600 -0.062 0.000 1.007 96 E CA 1.279 57.695 56.400 0.026 0.000 0.809 96 E CB -0.426 29.308 29.700 0.057 0.000 0.749 96 E HN 0.587 nan 8.360 nan 0.000 0.450 97 A N 1.546 124.341 122.820 -0.043 0.000 1.873 97 A HA -0.322 3.999 4.320 0.001 0.000 0.218 97 A C 2.204 179.740 177.584 -0.080 0.000 1.193 97 A CA 2.355 54.363 52.037 -0.049 0.000 0.629 97 A CB -0.771 18.212 19.000 -0.028 0.000 0.826 97 A HN 0.331 nan 8.150 nan 0.000 0.447 98 Q N -0.087 119.644 119.800 -0.115 0.000 2.230 98 Q HA -0.045 4.296 4.340 0.001 0.000 0.202 98 Q C 1.799 177.696 176.000 -0.173 0.000 0.963 98 Q CA 1.865 57.593 55.803 -0.125 0.000 0.866 98 Q CB -0.386 28.288 28.738 -0.105 0.000 0.931 98 Q HN 0.686 nan 8.270 nan 0.000 0.452 99 K N 0.735 120.973 120.400 -0.270 0.000 2.025 99 K HA -0.068 4.253 4.320 0.001 0.000 0.207 99 K C 1.960 178.488 176.600 -0.120 0.000 1.049 99 K CA 1.227 57.364 56.287 -0.250 0.000 0.933 99 K CB -0.151 32.144 32.500 -0.341 0.000 0.714 99 K HN 0.321 nan 8.250 nan 0.000 0.438 100 L N 0.666 121.835 121.223 -0.090 0.000 2.012 100 L HA -0.187 4.154 4.340 0.001 0.000 0.210 100 L C 2.723 179.571 176.870 -0.037 0.000 1.073 100 L CA 1.369 56.181 54.840 -0.047 0.000 0.748 100 L CB -0.724 41.314 42.059 -0.035 0.000 0.891 100 L HN 0.312 nan 8.230 nan 0.000 0.431 101 A N -0.164 122.628 122.820 -0.048 0.000 1.892 101 A HA -0.236 4.085 4.320 0.001 0.000 0.218 101 A C 2.342 179.910 177.584 -0.028 0.000 1.188 101 A CA 2.582 54.596 52.037 -0.038 0.000 0.631 101 A CB -1.035 17.936 19.000 -0.048 0.000 0.822 101 A HN 0.445 nan 8.150 nan 0.000 0.447 102 T N -0.397 114.132 114.554 -0.041 0.000 2.867 102 T HA -0.096 4.255 4.350 0.001 0.000 0.268 102 T C 1.725 176.423 174.700 -0.005 0.000 1.057 102 T CA 1.518 63.601 62.100 -0.027 0.000 1.136 102 T CB -0.191 68.651 68.868 -0.043 0.000 0.874 102 T HN 0.658 nan 8.240 nan 0.000 0.466 103 E N 0.644 120.839 120.200 -0.009 0.000 2.072 103 E HA -0.094 4.257 4.350 0.001 0.000 0.191 103 E C 2.405 179.026 176.600 0.036 0.000 0.985 103 E CA 1.332 57.736 56.400 0.007 0.000 0.801 103 E CB -0.113 29.586 29.700 -0.003 0.000 0.750 103 E HN 0.364 nan 8.360 nan 0.000 0.452 104 T N 1.431 116.014 114.554 0.050 0.000 2.821 104 T HA -0.141 4.210 4.350 0.001 0.000 0.267 104 T C 1.780 176.604 174.700 0.207 0.000 1.046 104 T CA 0.701 62.870 62.100 0.114 0.000 1.139 104 T CB -0.191 68.741 68.868 0.107 0.000 0.871 104 T HN 0.037 nan 8.240 nan 0.000 0.454 105 L N 1.352 122.642 121.223 0.112 0.000 2.042 105 L HA -0.109 4.232 4.340 0.001 0.000 0.210 105 L C 2.350 179.307 176.870 0.145 0.000 1.076 105 L CA 1.809 56.706 54.840 0.095 0.000 0.749 105 L CB -0.688 41.379 42.059 0.014 0.000 0.893 105 L HN 0.249 nan 8.230 nan 0.000 0.432 106 Q N -0.976 118.880 119.800 0.094 0.000 2.230 106 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 106 Q C 2.101 178.147 176.000 0.075 0.000 0.963 106 Q CA 1.285 57.131 55.803 0.072 0.000 0.866 106 Q CB -0.136 28.626 28.738 0.040 0.000 0.931 106 Q HN 0.629 nan 8.270 nan 0.000 0.452 107 E N 0.011 120.257 120.200 0.076 0.000 2.160 107 E HA -0.210 4.141 4.350 0.001 0.000 0.195 107 E C 1.093 177.675 176.600 -0.030 0.000 0.991 107 E CA 0.974 57.378 56.400 0.006 0.000 0.810 107 E CB 0.071 29.754 29.700 -0.028 0.000 0.742 107 E HN 0.433 nan 8.360 nan 0.000 0.466 108 Y N -0.573 119.727 120.300 -0.001 0.000 2.457 108 Y HA 0.127 4.678 4.550 0.002 0.000 0.292 108 Y C 1.141 177.045 175.900 0.006 0.000 1.125 108 Y CA 0.904 59.006 58.100 0.002 0.000 1.254 108 Y CB 0.797 39.258 38.460 0.002 0.000 1.012 108 Y HN 0.153 nan 8.280 nan 0.000 0.555 109 G N -1.183 107.706 108.800 0.149 0.000 2.369 109 G HA2 0.042 4.003 3.960 0.001 0.000 0.307 109 G HA3 0.042 4.003 3.960 0.001 0.000 0.307 109 G C -1.278 173.667 174.900 0.075 0.000 1.327 109 G CA -0.634 44.521 45.100 0.092 0.000 0.963 109 G HN -0.017 nan 8.290 nan 0.000 0.590 110 S N -0.443 115.292 115.700 0.058 0.000 2.562 110 S HA 0.481 4.952 4.470 0.001 0.000 0.281 110 S C 1.857 176.487 174.600 0.051 0.000 1.333 110 S CA 0.939 59.169 58.200 0.050 0.000 1.052 110 S CB 0.874 64.101 63.200 0.045 0.000 0.884 110 S HN 2.096 nan 8.310 nan 0.000 0.506 111 A N 3.974 126.822 122.820 0.046 0.000 2.186 111 A HA -0.053 4.268 4.320 0.001 0.000 0.219 111 A C 1.246 178.865 177.584 0.058 0.000 1.159 111 A CA 1.158 53.222 52.037 0.045 0.000 0.680 111 A CB -0.248 18.778 19.000 0.043 0.000 0.787 111 A HN 0.884 nan 8.150 nan 0.000 0.467 112 Q N -0.158 119.677 119.800 0.059 0.000 2.462 112 Q HA 0.163 4.504 4.340 0.001 0.000 0.395 112 Q C -1.356 174.680 176.000 0.061 0.000 0.911 112 Q CA -0.291 55.552 55.803 0.066 0.000 1.112 112 Q CB 0.515 29.290 28.738 0.062 0.000 1.350 112 Q HN 0.397 nan 8.270 nan 0.000 0.407 113 D N 1.193 121.629 120.400 0.060 0.000 2.453 113 D HA 0.037 4.678 4.640 0.001 0.000 0.238 113 D C 0.953 177.290 176.300 0.062 0.000 1.088 113 D CA -0.325 53.710 54.000 0.058 0.000 0.854 113 D CB 1.100 41.933 40.800 0.055 0.000 1.076 113 D HN 0.335 nan 8.370 nan 0.000 0.533 114 E N 2.334 122.573 120.200 0.066 0.000 2.267 114 E HA -0.238 4.113 4.350 0.001 0.000 0.197 114 E C 0.553 177.190 176.600 0.062 0.000 0.998 114 E CA 1.219 57.661 56.400 0.071 0.000 0.830 114 E CB -0.241 29.504 29.700 0.074 0.000 0.751 114 E HN 0.415 nan 8.360 nan 0.000 0.491 115 N N 0.279 119.013 118.700 0.056 0.000 2.409 115 N HA -0.042 4.699 4.740 0.001 0.000 0.179 115 N C 0.425 175.970 175.510 0.058 0.000 1.032 115 N CA 0.055 53.137 53.050 0.053 0.000 0.898 115 N CB 0.117 38.633 38.487 0.049 0.000 0.971 115 N HN -0.019 nan 8.380 nan 0.000 0.441 116 R N 2.133 122.670 120.500 0.061 0.000 2.408 116 R HA 0.096 4.437 4.340 0.001 0.000 0.308 116 R C -0.989 175.337 176.300 0.044 0.000 1.210 116 R CA -0.029 56.109 56.100 0.064 0.000 1.115 116 R CB -0.103 30.241 30.300 0.074 0.000 1.127 116 R HN 0.192 nan 8.270 nan 0.000 0.523 117 K N 1.928 122.349 120.400 0.034 0.000 2.469 117 K HA 0.270 4.591 4.320 0.001 0.000 0.254 117 K C -0.720 175.878 176.600 -0.004 0.000 0.939 117 K CA -0.840 55.458 56.287 0.017 0.000 0.812 117 K CB 1.563 34.082 32.500 0.032 0.000 1.301 117 K HN 0.331 nan 8.250 nan 0.000 0.433 118 E N 0.556 120.744 120.200 -0.020 0.000 2.252 118 E HA -0.158 4.193 4.350 0.001 0.000 0.218 118 E C -0.471 176.082 176.600 -0.078 0.000 1.253 118 E CA 0.391 56.770 56.400 -0.036 0.000 0.705 118 E CB -1.281 28.412 29.700 -0.013 0.000 1.172 118 E HN 0.421 nan 8.360 nan 0.000 0.369 119 V N 0.939 120.769 119.914 -0.140 0.000 2.763 119 V HA 0.127 4.247 4.120 0.001 0.000 0.306 119 V C 0.343 176.301 176.094 -0.226 0.000 1.059 119 V CA 0.514 62.636 62.300 -0.298 0.000 1.138 119 V CB 0.894 32.420 31.823 -0.494 0.000 0.940 119 V HN 0.321 nan 8.190 nan 0.000 0.489 120 L N 4.742 125.821 121.223 -0.240 0.000 2.596 120 L HA 0.737 5.078 4.340 0.001 0.000 0.265 120 L C -1.244 175.536 176.870 -0.150 0.000 0.962 120 L CA 0.099 54.849 54.840 -0.150 0.000 0.891 120 L CB 1.667 43.682 42.059 -0.074 0.000 1.248 120 L HN 0.756 nan 8.230 nan 0.000 0.410 121 D N 2.349 122.662 120.400 -0.145 0.000 2.615 121 D HA 0.678 5.319 4.640 0.001 0.000 0.267 121 D C -1.626 174.630 176.300 -0.073 0.000 1.236 121 D CA -0.080 53.874 54.000 -0.078 0.000 0.839 121 D CB 3.017 43.801 40.800 -0.027 0.000 1.380 121 D HN 0.232 nan 8.370 nan 0.000 0.433 122 V N 1.710 121.602 119.914 -0.037 0.000 2.495 122 V HA 0.623 4.744 4.120 0.001 0.000 0.298 122 V C 1.093 177.182 176.094 -0.008 0.000 1.031 122 V CA -0.195 62.079 62.300 -0.044 0.000 0.871 122 V CB 1.257 33.049 31.823 -0.051 0.000 0.988 122 V HN 0.771 nan 8.190 nan 0.000 0.432 123 A N 4.348 127.162 122.820 -0.011 0.000 1.855 123 A HA -0.027 4.294 4.320 0.001 0.000 0.213 123 A C 1.606 179.190 177.584 0.001 0.000 1.195 123 A CA 1.878 53.918 52.037 0.005 0.000 0.610 123 A CB -0.265 18.733 19.000 -0.003 0.000 0.837 123 A HN 0.903 nan 8.150 nan 0.000 0.444 124 N N -0.673 118.022 118.700 -0.008 0.000 3.170 124 N HA 0.196 4.937 4.740 0.001 0.000 0.235 124 N C 0.148 175.653 175.510 -0.008 0.000 1.037 124 N CA 0.713 53.759 53.050 -0.006 0.000 1.160 124 N CB -0.002 38.481 38.487 -0.006 0.000 1.606 124 N HN 0.622 nan 8.380 nan 0.000 0.580 125 E N -0.374 119.819 120.200 -0.012 0.000 2.423 125 E HA 0.444 4.794 4.350 0.001 0.000 0.280 125 E C -1.331 175.259 176.600 -0.016 0.000 1.030 125 E CA -0.887 55.506 56.400 -0.012 0.000 0.812 125 E CB 1.413 31.111 29.700 -0.004 0.000 1.313 125 E HN 0.046 nan 8.360 nan 0.000 0.456 126 L N 1.394 122.609 121.223 -0.014 0.000 2.326 126 L HA 0.298 4.639 4.340 0.001 0.000 0.278 126 L C -0.073 176.800 176.870 0.005 0.000 1.092 126 L CA -1.285 53.550 54.840 -0.009 0.000 0.810 126 L CB 1.285 43.340 42.059 -0.006 0.000 1.153 126 L HN 0.424 nan 8.230 nan 0.000 0.439 127 V N 4.798 124.718 119.914 0.011 0.000 2.409 127 V HA -0.074 4.047 4.120 0.001 0.000 0.270 127 V C 1.270 177.381 176.094 0.029 0.000 1.019 127 V CA 0.242 62.553 62.300 0.018 0.000 1.066 127 V CB 0.848 32.682 31.823 0.018 0.000 1.021 127 V HN 0.752 nan 8.190 nan 0.000 0.476 128 V N 1.709 121.639 119.914 0.026 0.000 2.255 128 V HA 0.069 4.190 4.120 0.001 0.000 0.243 128 V C 0.585 176.700 176.094 0.034 0.000 1.038 128 V CA 1.238 63.554 62.300 0.028 0.000 1.008 128 V CB -0.122 31.712 31.823 0.020 0.000 0.645 128 V HN 0.740 nan 8.190 nan 0.000 0.449 129 D N 0.720 121.141 120.400 0.034 0.000 2.375 129 D HA 0.640 5.281 4.640 0.001 0.000 0.259 129 D C 0.059 176.400 176.300 0.068 0.000 1.235 129 D CA 0.680 54.704 54.000 0.039 0.000 0.924 129 D CB 1.311 42.119 40.800 0.013 0.000 1.143 129 D HN 0.587 nan 8.370 nan 0.000 0.529 130 G N 0.685 109.545 108.800 0.100 0.000 3.166 130 G HA2 0.713 4.674 3.960 0.001 0.000 0.267 130 G HA3 0.713 4.674 3.960 0.001 0.000 0.267 130 G C -1.461 173.599 174.900 0.266 0.000 1.256 130 G CA -0.701 44.493 45.100 0.157 0.000 0.859 130 G HN 0.335 nan 8.290 nan 0.000 0.590 131 Y N -2.334 117.996 120.300 0.050 0.000 2.656 131 Y HA 0.703 5.254 4.550 0.001 0.000 0.334 131 Y C -1.283 174.658 175.900 0.068 0.000 1.179 131 Y CA -1.503 56.636 58.100 0.066 0.000 1.050 131 Y CB 1.566 40.067 38.460 0.068 0.000 1.308 131 Y HN 0.949 nan 8.280 nan 0.000 0.456 132 V N 1.820 121.792 119.914 0.096 0.000 2.555 132 V HA 0.603 4.724 4.120 0.001 0.000 0.302 132 V C -1.285 174.921 176.094 0.187 0.000 1.038 132 V CA -0.437 61.874 62.300 0.019 0.000 0.887 132 V CB 1.672 33.522 31.823 0.044 0.000 0.991 132 V HN 1.053 nan 8.190 nan 0.000 0.434 133 Q N 5.242 125.130 119.800 0.146 0.000 2.333 133 Q HA 0.663 5.004 4.340 0.001 0.000 0.265 133 Q C -1.571 174.517 176.000 0.147 0.000 0.989 133 Q CA -0.668 55.256 55.803 0.201 0.000 0.842 133 Q CB 1.781 30.672 28.738 0.256 0.000 1.262 133 Q HN 0.896 nan 8.270 nan 0.000 0.451 134 I N 2.877 123.526 120.570 0.133 0.000 2.465 134 I HA 0.576 4.747 4.170 0.001 0.000 0.291 134 I C -0.738 175.433 176.117 0.090 0.000 1.014 134 I CA -1.012 60.363 61.300 0.125 0.000 1.093 134 I CB 2.028 40.105 38.000 0.128 0.000 1.267 134 I HN 0.724 nan 8.210 nan 0.000 0.431 135 A N 5.258 128.122 122.820 0.072 0.000 2.288 135 A HA 0.393 4.713 4.320 0.001 0.000 0.320 135 A C -0.839 176.810 177.584 0.108 0.000 1.217 135 A CA -0.365 51.654 52.037 -0.031 0.000 0.840 135 A CB 0.237 19.027 19.000 -0.349 0.000 1.179 135 A HN 0.868 nan 8.150 nan 0.000 0.504 136 H N 3.278 122.352 119.070 0.006 0.000 2.685 136 H HA 0.546 5.102 4.556 0.001 0.000 0.286 136 H C -0.834 174.532 175.328 0.064 0.000 1.102 136 H CA -0.629 55.455 56.048 0.059 0.000 1.254 136 H CB 0.252 30.040 29.762 0.044 0.000 1.397 136 H HN 0.595 nan 8.280 nan 0.000 0.473 137 I N 4.152 124.929 120.570 0.346 0.000 2.428 137 I HA 0.203 4.373 4.170 0.001 0.000 0.296 137 I C -0.287 175.981 176.117 0.252 0.000 0.985 137 I CA -0.183 61.271 61.300 0.256 0.000 1.260 137 I CB 1.701 39.907 38.000 0.342 0.000 1.389 137 I HN 0.682 nan 8.210 nan 0.000 0.484 138 D N 4.818 125.271 120.400 0.088 0.000 2.655 138 D HA 0.479 5.119 4.640 0.001 0.000 0.229 138 D C -1.152 175.147 176.300 -0.000 0.000 1.229 138 D CA -0.483 53.538 54.000 0.035 0.000 0.807 138 D CB 1.646 42.395 40.800 -0.086 0.000 1.514 138 D HN 0.314 nan 8.370 nan 0.000 0.444 139 I N 2.261 122.847 120.570 0.027 0.000 2.428 139 I HA 0.269 4.440 4.170 0.001 0.000 0.289 139 I C 0.119 176.222 176.117 -0.022 0.000 1.019 139 I CA -0.765 60.536 61.300 0.002 0.000 1.351 139 I CB 0.996 39.023 38.000 0.047 0.000 1.412 139 I HN 0.314 nan 8.210 nan 0.000 0.513 140 N N 5.295 123.974 118.700 -0.036 0.000 2.470 140 N HA 0.030 4.771 4.740 0.001 0.000 0.268 140 N C 0.164 175.667 175.510 -0.012 0.000 1.136 140 N CA 0.236 53.269 53.050 -0.028 0.000 0.961 140 N CB 0.237 38.705 38.487 -0.031 0.000 1.067 140 N HN 0.515 nan 8.380 nan 0.000 0.468 141 N N 1.491 120.186 118.700 -0.008 0.000 2.714 141 N HA -0.221 4.520 4.740 0.001 0.000 0.253 141 N C 0.569 176.083 175.510 0.007 0.000 1.024 141 N CA 0.060 53.110 53.050 -0.000 0.000 0.726 141 N CB -1.098 37.390 38.487 0.001 0.000 0.908 141 N HN 0.656 nan 8.380 nan 0.000 0.542 142 I N -0.269 120.307 120.570 0.010 0.000 2.335 142 I HA -0.202 3.969 4.170 0.001 0.000 0.251 142 I C 1.848 177.977 176.117 0.021 0.000 1.129 142 I CA 1.942 63.254 61.300 0.019 0.000 1.402 142 I CB -0.141 37.875 38.000 0.027 0.000 1.069 142 I HN 0.455 nan 8.210 nan 0.000 0.424 143 T N -0.402 114.162 114.554 0.017 0.000 2.812 143 T HA -0.009 4.342 4.350 0.001 0.000 0.264 143 T C 1.752 176.463 174.700 0.018 0.000 1.042 143 T CA 1.170 63.281 62.100 0.019 0.000 1.140 143 T CB -0.808 68.069 68.868 0.015 0.000 0.870 143 T HN 0.524 nan 8.240 nan 0.000 0.445 144 G N 1.336 110.145 108.800 0.015 0.000 2.464 144 G HA2 -0.113 3.848 3.960 0.001 0.000 0.217 144 G HA3 -0.113 3.848 3.960 0.001 0.000 0.217 144 G C 1.785 176.695 174.900 0.016 0.000 1.138 144 G CA 1.359 46.468 45.100 0.014 0.000 0.793 144 G HN 0.607 nan 8.290 nan 0.000 0.539 145 T N -2.332 112.233 114.554 0.017 0.000 3.044 145 T HA 0.330 4.681 4.350 0.001 0.000 0.255 145 T C 2.003 176.717 174.700 0.023 0.000 1.073 145 T CA 0.485 62.596 62.100 0.019 0.000 1.125 145 T CB 0.090 68.969 68.868 0.018 0.000 0.908 145 T HN 0.169 nan 8.240 nan 0.000 0.480 146 L N -0.384 120.855 121.223 0.025 0.000 2.678 146 L HA 0.231 4.572 4.340 0.001 0.000 0.187 146 L C 2.757 179.648 176.870 0.034 0.000 1.073 146 L CA 0.465 55.323 54.840 0.030 0.000 0.883 146 L CB -0.335 41.742 42.059 0.029 0.000 1.501 146 L HN 0.060 nan 8.230 nan 0.000 0.488 147 T N -0.265 114.310 114.554 0.035 0.000 2.720 147 T HA -0.166 4.185 4.350 0.001 0.000 0.268 147 T C 1.058 175.779 174.700 0.035 0.000 1.037 147 T CA 1.711 63.834 62.100 0.039 0.000 1.144 147 T CB -0.178 68.712 68.868 0.038 0.000 0.864 147 T HN 0.175 nan 8.240 nan 0.000 0.444 148 D N 0.385 120.802 120.400 0.029 0.000 2.349 148 D HA 0.147 4.787 4.640 0.001 0.000 0.215 148 D C 1.830 178.146 176.300 0.026 0.000 1.016 148 D CA 0.237 54.252 54.000 0.026 0.000 0.870 148 D CB 0.112 40.924 40.800 0.021 0.000 0.917 148 D HN 0.590 nan 8.370 nan 0.000 0.524 149 I N -2.563 118.024 120.570 0.029 0.000 3.812 149 I HA 0.123 4.293 4.170 0.001 0.000 0.292 149 I C 0.681 176.818 176.117 0.033 0.000 1.206 149 I CA -0.253 61.063 61.300 0.028 0.000 1.370 149 I CB 0.399 38.414 38.000 0.025 0.000 1.328 149 I HN -0.218 nan 8.210 nan 0.000 0.453 150 V N 0.782 120.719 119.914 0.038 0.000 3.193 150 V HA 0.641 4.762 4.120 0.001 0.000 0.320 150 V C 0.611 176.739 176.094 0.057 0.000 1.112 150 V CA -0.211 62.117 62.300 0.047 0.000 1.026 150 V CB 1.191 33.043 31.823 0.048 0.000 1.128 150 V HN 0.448 nan 8.190 nan 0.000 0.452 151 S N 1.209 116.952 115.700 0.071 0.000 2.579 151 S HA 0.432 4.902 4.470 0.001 0.000 0.275 151 S C 1.465 176.127 174.600 0.103 0.000 1.345 151 S CA 0.139 58.391 58.200 0.087 0.000 1.031 151 S CB 0.826 64.090 63.200 0.106 0.000 0.892 151 S HN 2.011 nan 8.310 nan 0.000 0.529 152 A N 1.953 124.834 122.820 0.102 0.000 1.915 152 A HA -0.183 4.138 4.320 0.001 0.000 0.220 152 A C 1.966 179.643 177.584 0.155 0.000 1.198 152 A CA 2.202 54.304 52.037 0.109 0.000 0.647 152 A CB -1.609 17.443 19.000 0.087 0.000 0.825 152 A HN 1.093 nan 8.150 nan 0.000 0.456 153 Y N 0.641 120.981 120.300 0.065 0.000 2.314 153 Y HA -0.130 4.421 4.550 0.002 0.000 0.293 153 Y C 2.000 178.009 175.900 0.181 0.000 1.129 153 Y CA 1.697 59.870 58.100 0.122 0.000 1.201 153 Y CB -0.002 38.503 38.460 0.075 0.000 0.999 153 Y HN 0.392 nan 8.280 nan 0.000 0.541 154 D N -1.189 119.307 120.400 0.161 0.000 2.149 154 D HA -0.136 4.505 4.640 0.001 0.000 0.201 154 D C 1.941 178.248 176.300 0.011 0.000 0.972 154 D CA 1.818 55.862 54.000 0.074 0.000 0.835 154 D CB -0.176 40.680 40.800 0.093 0.000 0.966 154 D HN 0.337 nan 8.370 nan 0.000 0.476 155 T N 0.397 114.976 114.554 0.043 0.000 2.746 155 T HA -0.201 4.150 4.350 0.001 0.000 0.267 155 T C 1.857 176.560 174.700 0.005 0.000 1.039 155 T CA 0.975 63.092 62.100 0.030 0.000 1.142 155 T CB -0.547 68.356 68.868 0.058 0.000 0.866 155 T HN 0.262 nan 8.240 nan 0.000 0.444 156 Y N 1.864 122.081 120.300 -0.138 0.000 2.181 156 Y HA -0.107 4.445 4.550 0.003 0.000 0.288 156 Y C 2.133 177.862 175.900 -0.284 0.000 1.146 156 Y CA 0.814 58.792 58.100 -0.204 0.000 1.164 156 Y CB -0.518 37.807 38.460 -0.225 0.000 0.982 156 Y HN 0.088 nan 8.280 nan 0.000 0.515 157 L N 1.498 122.462 121.223 -0.432 0.000 1.989 157 L HA -0.243 4.097 4.340 0.001 0.000 0.211 157 L C 1.966 178.647 176.870 -0.315 0.000 1.071 157 L CA 2.023 56.597 54.840 -0.444 0.000 0.749 157 L CB -1.401 40.501 42.059 -0.263 0.000 0.890 157 L HN 0.303 nan 8.230 nan 0.000 0.431 158 N N -0.486 118.093 118.700 -0.202 0.000 2.104 158 N HA -0.155 4.586 4.740 0.001 0.000 0.190 158 N C 1.866 177.252 175.510 -0.206 0.000 1.024 158 N CA 1.763 54.712 53.050 -0.167 0.000 0.853 158 N CB -0.305 38.132 38.487 -0.083 0.000 1.008 158 N HN 0.311 nan 8.380 nan 0.000 0.424 159 V N 2.058 121.858 119.914 -0.190 0.000 2.427 159 V HA -0.129 3.992 4.120 0.001 0.000 0.248 159 V C 1.984 177.933 176.094 -0.242 0.000 1.051 159 V CA 1.128 63.340 62.300 -0.147 0.000 1.048 159 V CB -0.414 31.330 31.823 -0.132 0.000 0.666 159 V HN 0.333 nan 8.190 nan 0.000 0.456 160 N N 0.208 118.672 118.700 -0.393 0.000 2.244 160 N HA -0.141 4.600 4.740 0.001 0.000 0.183 160 N C 1.851 177.174 175.510 -0.311 0.000 1.016 160 N CA 1.126 53.941 53.050 -0.391 0.000 0.866 160 N CB -0.110 38.066 38.487 -0.519 0.000 0.980 160 N HN 0.535 nan 8.380 nan 0.000 0.430 161 K N 0.696 120.899 120.400 -0.328 0.000 2.032 161 K HA -0.060 4.260 4.320 0.001 0.000 0.209 161 K C 2.085 178.379 176.600 -0.511 0.000 1.048 161 K CA 0.917 56.975 56.287 -0.382 0.000 0.927 161 K CB -0.172 32.065 32.500 -0.438 0.000 0.712 161 K HN -0.050 nan 8.250 nan 0.000 0.441 162 V N 1.916 121.521 119.914 -0.515 0.000 2.407 162 V HA -0.270 3.851 4.120 0.001 0.000 0.248 162 V C 2.366 178.194 176.094 -0.443 0.000 1.055 162 V CA 1.739 63.755 62.300 -0.473 0.000 1.049 162 V CB -0.426 31.216 31.823 -0.302 0.000 0.662 162 V HN 0.352 nan 8.190 nan 0.000 0.455 163 K N -0.192 119.959 120.400 -0.414 0.000 2.032 163 K HA -0.232 4.089 4.320 0.001 0.000 0.209 163 K C 2.123 178.545 176.600 -0.297 0.000 1.048 163 K CA 1.843 57.873 56.287 -0.429 0.000 0.927 163 K CB -0.244 32.152 32.500 -0.174 0.000 0.712 163 K HN 0.335 nan 8.250 nan 0.000 0.441 164 L N 0.738 121.824 121.223 -0.227 0.000 2.109 164 L HA 0.016 4.357 4.340 0.001 0.000 0.207 164 L C 2.215 179.008 176.870 -0.128 0.000 1.086 164 L CA 1.833 56.579 54.840 -0.157 0.000 0.760 164 L CB -0.611 41.374 42.059 -0.123 0.000 0.910 164 L HN 0.267 nan 8.230 nan 0.000 0.437 165 A N -0.533 122.212 122.820 -0.126 0.000 1.883 165 A HA -0.211 4.110 4.320 0.001 0.000 0.217 165 A C 2.277 179.826 177.584 -0.058 0.000 1.186 165 A CA 2.094 54.110 52.037 -0.034 0.000 0.624 165 A CB -0.934 18.108 19.000 0.070 0.000 0.822 165 A HN 0.465 nan 8.150 nan 0.000 0.444 166 L N -1.341 119.800 121.223 -0.135 0.000 2.083 166 L HA -0.204 4.137 4.340 0.001 0.000 0.209 166 L C 2.877 179.675 176.870 -0.120 0.000 1.083 166 L CA 1.404 56.168 54.840 -0.127 0.000 0.752 166 L CB -0.377 41.533 42.059 -0.248 0.000 0.899 166 L HN 0.449 nan 8.230 nan 0.000 0.433 167 M N -0.966 118.542 119.600 -0.152 0.000 2.086 167 M HA -0.197 4.284 4.480 0.001 0.000 0.261 167 M C 2.236 178.473 176.300 -0.106 0.000 1.067 167 M CA 1.671 56.883 55.300 -0.146 0.000 1.116 167 M CB -0.331 32.176 32.600 -0.155 0.000 1.348 167 M HN 0.197 nan 8.290 nan 0.000 0.407 168 E N 0.069 120.217 120.200 -0.086 0.000 2.051 168 E HA -0.188 4.163 4.350 0.001 0.000 0.192 168 E C 1.954 178.516 176.600 -0.064 0.000 0.991 168 E CA 1.002 57.359 56.400 -0.072 0.000 0.799 168 E CB -0.319 29.349 29.700 -0.054 0.000 0.748 168 E HN 0.480 nan 8.360 nan 0.000 0.449 169 E N 0.922 121.099 120.200 -0.039 0.000 2.058 169 E HA -0.160 4.191 4.350 0.001 0.000 0.194 169 E C 2.326 178.947 176.600 0.034 0.000 0.997 169 E CA 0.831 57.227 56.400 -0.006 0.000 0.801 169 E CB -0.266 29.443 29.700 0.015 0.000 0.746 169 E HN 0.293 nan 8.360 nan 0.000 0.450 170 L N 0.284 121.507 121.223 0.001 0.000 2.240 170 L HA -0.116 4.225 4.340 0.001 0.000 0.211 170 L C 2.409 179.294 176.870 0.024 0.000 1.106 170 L CA 0.058 54.914 54.840 0.028 0.000 0.793 170 L CB -0.196 41.835 42.059 -0.047 0.000 0.927 170 L HN 0.119 nan 8.230 nan 0.000 0.446 171 L N 0.283 121.467 121.223 -0.065 0.000 2.191 171 L HA -0.199 4.142 4.340 0.001 0.000 0.212 171 L C 2.250 178.999 176.870 -0.203 0.000 1.103 171 L CA 1.731 56.483 54.840 -0.147 0.000 0.769 171 L CB -0.542 41.413 42.059 -0.173 0.000 0.908 171 L HN 0.101 nan 8.230 nan 0.000 0.438 172 K N -1.696 118.587 120.400 -0.195 0.000 2.280 172 K HA -0.143 4.178 4.320 0.001 0.000 0.202 172 K C 1.014 177.350 176.600 -0.440 0.000 1.047 172 K CA 1.431 57.513 56.287 -0.341 0.000 0.942 172 K CB -0.179 32.056 32.500 -0.441 0.000 0.739 172 K HN 0.375 nan 8.250 nan 0.000 0.457 173 Y N 0.211 120.412 120.300 -0.165 0.000 2.524 173 Y HA 0.192 4.743 4.550 0.001 0.000 0.266 173 Y C -0.281 175.554 175.900 -0.110 0.000 1.180 173 Y CA -0.523 57.492 58.100 -0.142 0.000 1.244 173 Y CB -0.380 37.974 38.460 -0.176 0.000 1.125 173 Y HN 0.081 nan 8.280 nan 0.000 0.524 174 N N -0.251 118.434 118.700 -0.025 0.000 2.725 174 N HA -0.195 4.546 4.740 0.001 0.000 0.249 174 N C -0.300 175.259 175.510 0.082 0.000 1.103 174 N CA 0.052 53.101 53.050 -0.003 0.000 0.707 174 N CB -0.699 37.817 38.487 0.048 0.000 1.043 174 N HN 0.331 nan 8.380 nan 0.000 0.553 175 A N 0.374 123.224 122.820 0.050 0.000 2.325 175 A HA 0.795 5.116 4.320 0.001 0.000 0.333 175 A C 0.173 177.755 177.584 -0.004 0.000 1.155 175 A CA -0.542 51.518 52.037 0.040 0.000 0.814 175 A CB 0.981 19.989 19.000 0.012 0.000 1.206 175 A HN 0.211 nan 8.150 nan 0.000 0.482 176 L N 1.521 122.724 121.223 -0.033 0.000 2.358 176 L HA 0.665 5.005 4.340 0.001 0.000 0.268 176 L C -0.554 176.113 176.870 -0.340 0.000 1.032 176 L CA -0.910 53.809 54.840 -0.202 0.000 0.805 176 L CB 1.338 43.314 42.059 -0.139 0.000 1.253 176 L HN 0.546 nan 8.230 nan 0.000 0.452 177 L N 1.709 122.509 121.223 -0.705 0.000 2.505 177 L HA 0.561 4.902 4.340 0.001 0.000 0.266 177 L C -1.925 174.437 176.870 -0.847 0.000 0.954 177 L CA 0.001 54.522 54.840 -0.531 0.000 0.852 177 L CB 1.905 43.794 42.059 -0.284 0.000 1.282 177 L HN 0.419 nan 8.230 nan 0.000 0.403 178 F N 4.711 124.564 119.950 -0.161 0.000 2.561 178 F HA 0.394 4.922 4.527 0.001 0.000 0.313 178 F C -0.173 175.692 175.800 0.110 0.000 1.126 178 F CA -0.684 57.206 58.000 -0.184 0.000 0.918 178 F CB 1.845 40.486 39.000 -0.598 0.000 1.199 178 F HN 0.305 nan 8.300 nan 0.000 0.444 179 F N 4.647 124.690 119.950 0.154 0.000 2.484 179 F HA 0.368 4.896 4.527 0.001 0.000 0.360 179 F C 0.863 176.728 175.800 0.108 0.000 1.101 179 F CA -1.066 57.021 58.000 0.145 0.000 1.251 179 F CB 0.777 39.881 39.000 0.174 0.000 1.132 179 F HN 0.457 nan 8.300 nan 0.000 0.570 180 I N 2.271 122.566 120.570 -0.459 0.000 4.147 180 I HA 0.659 4.830 4.170 0.001 0.000 0.329 180 I C 0.343 176.134 176.117 -0.544 0.000 1.424 180 I CA 0.151 61.260 61.300 -0.319 0.000 1.127 180 I CB 0.066 38.026 38.000 -0.066 0.000 1.128 180 I HN 0.767 nan 8.210 nan 0.000 0.417 181 G N 0.044 108.041 108.800 -1.338 0.000 2.576 181 G HA2 0.405 4.366 3.960 0.001 0.000 0.686 181 G HA3 0.405 4.366 3.960 0.001 0.000 0.686 181 G C 0.124 174.729 174.900 -0.492 0.000 1.242 181 G CA -0.521 44.072 45.100 -0.845 0.000 0.819 181 G HN 1.300 nan 8.290 nan 0.000 0.655 182 G N 1.079 109.835 108.800 -0.075 0.000 2.557 182 G HA2 0.046 4.007 3.960 0.001 0.000 0.292 182 G HA3 0.046 4.007 3.960 0.001 0.000 0.292 182 G C 0.596 175.593 174.900 0.161 0.000 1.162 182 G CA 1.237 46.372 45.100 0.058 0.000 0.964 182 G HN 2.443 nan 8.290 nan 0.000 0.541 183 D N 1.389 121.812 120.400 0.039 0.000 2.696 183 D HA 0.351 4.992 4.640 0.001 0.000 0.269 183 D C 0.073 176.256 176.300 -0.194 0.000 1.319 183 D CA -0.304 53.697 54.000 0.001 0.000 0.826 183 D CB -0.439 40.383 40.800 0.038 0.000 1.086 183 D HN 0.370 nan 8.370 nan 0.000 0.481 184 N N -0.060 118.450 118.700 -0.316 0.000 2.361 184 N HA 0.613 5.354 4.740 0.001 0.000 0.302 184 N C -1.377 173.815 175.510 -0.531 0.000 1.074 184 N CA -0.346 52.541 53.050 -0.272 0.000 0.850 184 N CB 1.293 39.759 38.487 -0.035 0.000 1.228 184 N HN -0.049 nan 8.380 nan 0.000 0.491 185 F N 0.531 120.630 119.950 0.248 0.000 2.601 185 F HA 0.534 5.062 4.527 0.001 0.000 0.309 185 F C -0.311 175.583 175.800 0.156 0.000 1.089 185 F CA -0.666 57.461 58.000 0.212 0.000 0.940 185 F CB 1.552 40.663 39.000 0.185 0.000 1.273 185 F HN 0.035 nan 8.300 nan 0.000 0.450 186 M N 2.131 121.886 119.600 0.259 0.000 2.465 186 M HA 0.756 5.237 4.480 0.001 0.000 0.316 186 M C -1.061 175.299 176.300 0.099 0.000 1.121 186 M CA -0.826 54.568 55.300 0.156 0.000 0.934 186 M CB 2.387 35.071 32.600 0.140 0.000 1.692 186 M HN 0.724 nan 8.290 nan 0.000 0.444 187 A N 4.397 127.290 122.820 0.122 0.000 2.409 187 A HA 0.715 5.036 4.320 0.001 0.000 0.300 187 A C -2.736 174.924 177.584 0.128 0.000 1.273 187 A CA -1.571 50.527 52.037 0.102 0.000 0.774 187 A CB 0.234 19.349 19.000 0.191 0.000 1.144 187 A HN 0.376 nan 8.150 nan 0.000 0.472 188 P HA 0.128 nan 4.420 nan 0.000 0.267 188 P C 0.432 177.799 177.300 0.111 0.000 1.209 188 P CA 0.542 63.718 63.100 0.125 0.000 0.763 188 P CB 0.849 32.635 31.700 0.143 0.000 0.816 189 S N 0.733 116.508 115.700 0.124 0.000 3.022 189 S HA 0.142 4.613 4.470 0.001 0.000 0.247 189 S C -0.129 174.542 174.600 0.119 0.000 0.845 189 S CA -0.792 57.486 58.200 0.131 0.000 1.104 189 S CB -1.305 62.045 63.200 0.250 0.000 1.228 189 S HN 0.162 nan 8.310 nan 0.000 0.532 190 N N 2.367 121.114 118.700 0.079 0.000 2.294 190 N HA 0.411 5.152 4.740 0.001 0.000 0.263 190 N C 1.357 176.926 175.510 0.099 0.000 1.281 190 N CA 2.045 55.139 53.050 0.072 0.000 0.846 190 N CB 0.151 38.573 38.487 -0.108 0.000 1.061 190 N HN 0.802 nan 8.380 nan 0.000 0.478 191 G N 1.019 109.911 108.800 0.152 0.000 2.254 191 G HA2 -0.262 3.699 3.960 0.001 0.000 0.225 191 G HA3 -0.262 3.699 3.960 0.001 0.000 0.225 191 G C 0.200 175.143 174.900 0.071 0.000 1.003 191 G CA -0.249 44.920 45.100 0.117 0.000 0.622 191 G HN 0.478 nan 8.290 nan 0.000 0.507 192 M N 1.744 121.365 119.600 0.035 0.000 2.247 192 M HA 0.527 5.008 4.480 0.001 0.000 0.326 192 M C 0.990 177.301 176.300 0.018 0.000 1.134 192 M CA 0.331 55.573 55.300 -0.096 0.000 1.136 192 M CB 1.390 33.788 32.600 -0.337 0.000 1.454 192 M HN 0.539 nan 8.290 nan 0.000 0.467 193 S N 0.179 115.857 115.700 -0.037 0.000 2.689 193 S HA 0.353 4.824 4.470 0.001 0.000 0.306 193 S C 0.477 175.134 174.600 0.095 0.000 1.104 193 S CA -0.927 57.297 58.200 0.040 0.000 0.973 193 S CB 1.429 64.634 63.200 0.008 0.000 1.121 193 S HN 0.750 nan 8.310 nan 0.000 0.523 194 E N 0.612 120.875 120.200 0.105 0.000 2.160 194 E HA -0.193 4.158 4.350 0.001 0.000 0.195 194 E C 1.351 177.983 176.600 0.053 0.000 0.991 194 E CA 1.531 57.999 56.400 0.113 0.000 0.810 194 E CB -0.198 29.534 29.700 0.053 0.000 0.742 194 E HN 0.712 nan 8.360 nan 0.000 0.466 195 E N 0.883 121.086 120.200 0.004 0.000 2.152 195 E HA -0.139 4.212 4.350 0.001 0.000 0.192 195 E C 1.608 178.153 176.600 -0.093 0.000 0.983 195 E CA 0.889 57.272 56.400 -0.027 0.000 0.818 195 E CB -0.004 29.688 29.700 -0.013 0.000 0.758 195 E HN 0.204 nan 8.360 nan 0.000 0.467 196 D N -0.091 120.205 120.400 -0.174 0.000 2.104 196 D HA -0.164 4.476 4.640 0.001 0.000 0.194 196 D C 1.637 177.609 176.300 -0.548 0.000 0.994 196 D CA 1.013 54.772 54.000 -0.401 0.000 0.830 196 D CB -0.292 40.068 40.800 -0.734 0.000 0.959 196 D HN 0.200 nan 8.370 nan 0.000 0.452 197 F N 0.759 120.431 119.950 -0.462 0.000 2.146 197 F HA -0.015 4.513 4.527 0.001 0.000 0.298 197 F C 2.510 177.771 175.800 -0.899 0.000 1.096 197 F CA 0.439 57.978 58.000 -0.769 0.000 1.275 197 F CB -0.518 38.028 39.000 -0.757 0.000 1.008 197 F HN -0.103 nan 8.300 nan 0.000 0.480 198 L N -0.410 120.644 121.223 -0.282 0.000 2.079 198 L HA -0.245 4.096 4.340 0.001 0.000 0.210 198 L C 2.192 179.027 176.870 -0.058 0.000 1.081 198 L CA 1.187 55.963 54.840 -0.105 0.000 0.752 198 L CB -0.611 41.446 42.059 -0.005 0.000 0.896 198 L HN 0.106 nan 8.230 nan 0.000 0.433 199 D N 0.339 120.684 120.400 -0.093 0.000 2.087 199 D HA -0.203 4.438 4.640 0.001 0.000 0.192 199 D C 2.250 178.530 176.300 -0.033 0.000 0.993 199 D CA 1.518 55.489 54.000 -0.048 0.000 0.828 199 D CB -0.105 40.667 40.800 -0.045 0.000 0.968 199 D HN 0.299 nan 8.370 nan 0.000 0.448 200 I N 0.530 121.031 120.570 -0.114 0.000 2.208 200 I HA -0.284 3.887 4.170 0.001 0.000 0.245 200 I C 2.244 178.455 176.117 0.156 0.000 1.097 200 I CA 0.788 62.070 61.300 -0.029 0.000 1.363 200 I CB -0.243 37.683 38.000 -0.123 0.000 1.051 200 I HN -0.066 nan 8.210 nan 0.000 0.413 201 F N 0.937 120.920 119.950 0.055 0.000 2.234 201 F HA -0.174 4.354 4.527 0.002 0.000 0.299 201 F C 2.390 178.217 175.800 0.045 0.000 1.087 201 F CA 1.051 59.088 58.000 0.060 0.000 1.340 201 F CB -1.595 37.448 39.000 0.073 0.000 1.031 201 F HN 0.202 nan 8.300 nan 0.000 0.500 202 N N 1.095 119.922 118.700 0.212 0.000 2.043 202 N HA -0.201 4.539 4.740 0.001 0.000 0.193 202 N C 1.945 177.506 175.510 0.085 0.000 1.037 202 N CA 1.541 54.662 53.050 0.118 0.000 0.851 202 N CB -0.233 38.298 38.487 0.073 0.000 1.027 202 N HN 0.161 nan 8.380 nan 0.000 0.422 203 R N -0.370 120.176 120.500 0.076 0.000 2.127 203 R HA -0.045 4.296 4.340 0.001 0.000 0.238 203 R C 1.899 178.230 176.300 0.051 0.000 1.134 203 R CA 0.981 57.106 56.100 0.043 0.000 0.975 203 R CB -0.197 30.123 30.300 0.034 0.000 0.865 203 R HN 0.347 nan 8.270 nan 0.000 0.447 204 I N 0.875 121.521 120.570 0.127 0.000 2.333 204 I HA -0.192 3.979 4.170 0.001 0.000 0.246 204 I C 2.039 178.247 176.117 0.151 0.000 1.106 204 I CA 1.125 62.538 61.300 0.189 0.000 1.411 204 I CB -1.159 36.971 38.000 0.216 0.000 1.082 204 I HN 0.171 nan 8.210 nan 0.000 0.420 205 N N 1.773 120.537 118.700 0.107 0.000 2.120 205 N HA -0.257 4.484 4.740 0.001 0.000 0.188 205 N C 1.794 177.319 175.510 0.024 0.000 1.024 205 N CA 1.636 54.728 53.050 0.070 0.000 0.852 205 N CB -0.062 38.464 38.487 0.065 0.000 1.003 205 N HN 0.043 nan 8.380 nan 0.000 0.424 206 K N 0.725 121.125 120.400 -0.000 0.000 2.026 206 K HA -0.050 4.271 4.320 0.001 0.000 0.208 206 K C 1.784 178.319 176.600 -0.109 0.000 1.048 206 K CA 1.522 57.785 56.287 -0.039 0.000 0.929 206 K CB -0.207 32.272 32.500 -0.035 0.000 0.713 206 K HN 0.118 nan 8.250 nan 0.000 0.439 207 K N -1.250 119.027 120.400 -0.206 0.000 2.007 207 K HA -0.054 4.267 4.320 0.001 0.000 0.206 207 K C 1.512 177.794 176.600 -0.531 0.000 1.047 207 K CA 1.667 57.668 56.287 -0.477 0.000 0.937 207 K CB -0.100 31.904 32.500 -0.826 0.000 0.718 207 K HN 0.193 nan 8.250 nan 0.000 0.438 208 Y N 0.083 120.379 120.300 -0.006 0.000 2.445 208 Y HA 0.222 4.773 4.550 0.001 0.000 0.247 208 Y C -0.234 175.663 175.900 -0.006 0.000 1.129 208 Y CA -0.439 57.655 58.100 -0.010 0.000 1.251 208 Y CB 0.719 39.168 38.460 -0.019 0.000 1.176 208 Y HN -0.167 nan 8.280 nan 0.000 0.522 209 K N 0.254 120.711 120.400 0.095 0.000 3.071 209 K HA -0.206 4.115 4.320 0.001 0.000 0.265 209 K C -0.698 175.943 176.600 0.068 0.000 1.060 209 K CA 0.595 56.920 56.287 0.062 0.000 0.767 209 K CB -2.308 30.218 32.500 0.043 0.000 1.241 209 K HN 0.428 nan 8.250 nan 0.000 0.486 210 I N 0.750 121.371 120.570 0.085 0.000 2.433 210 I HA 0.151 4.321 4.170 0.001 0.000 0.292 210 I C 0.510 176.636 176.117 0.016 0.000 1.001 210 I CA -0.594 60.736 61.300 0.049 0.000 1.119 210 I CB 1.797 39.829 38.000 0.053 0.000 1.289 210 I HN 0.052 nan 8.210 nan 0.000 0.438 211 E N 7.093 127.286 120.200 -0.012 0.000 2.174 211 E HA 0.532 4.883 4.350 0.001 0.000 0.282 211 E C -1.446 175.077 176.600 -0.128 0.000 0.992 211 E CA -0.515 55.855 56.400 -0.049 0.000 0.803 211 E CB 1.069 30.754 29.700 -0.025 0.000 1.090 211 E HN 0.473 nan 8.360 nan 0.000 0.396 212 L N 4.349 125.405 121.223 -0.278 0.000 2.342 212 L HA 0.560 4.900 4.340 0.001 0.000 0.271 212 L C -0.297 176.255 176.870 -0.529 0.000 1.008 212 L CA -0.883 53.644 54.840 -0.522 0.000 0.818 212 L CB 1.739 43.178 42.059 -1.033 0.000 1.296 212 L HN 0.555 nan 8.230 nan 0.000 0.427 213 K N 1.280 121.466 120.400 -0.358 0.000 2.480 213 K HA 0.980 5.301 4.320 0.001 0.000 0.258 213 K C -1.515 175.055 176.600 -0.050 0.000 0.990 213 K CA -0.947 55.257 56.287 -0.138 0.000 0.857 213 K CB 2.667 35.127 32.500 -0.067 0.000 1.384 213 K HN 0.571 nan 8.250 nan 0.000 0.446 214 A N 0.583 123.440 122.820 0.062 0.000 2.517 214 A HA 0.687 5.008 4.320 0.001 0.000 0.297 214 A C -0.800 176.766 177.584 -0.030 0.000 1.050 214 A CA -0.532 51.520 52.037 0.025 0.000 0.694 214 A CB 1.728 20.755 19.000 0.045 0.000 1.277 214 A HN 0.836 nan 8.150 nan 0.000 0.400 215 G N 0.635 109.413 108.800 -0.036 0.000 2.348 215 G HA2 0.578 4.539 3.960 0.001 0.000 0.312 215 G HA3 0.578 4.539 3.960 0.001 0.000 0.312 215 G C -0.633 174.247 174.900 -0.033 0.000 1.126 215 G CA -0.413 44.672 45.100 -0.025 0.000 0.865 215 G HN 0.661 nan 8.290 nan 0.000 0.474 216 I N 2.016 122.560 120.570 -0.044 0.000 2.382 216 I HA 0.430 4.601 4.170 0.001 0.000 0.286 216 I C 0.651 176.780 176.117 0.020 0.000 1.002 216 I CA -0.593 60.683 61.300 -0.040 0.000 1.135 216 I CB 2.062 40.013 38.000 -0.082 0.000 1.288 216 I HN 0.530 nan 8.210 nan 0.000 0.448 217 G N 7.046 115.877 108.800 0.051 0.000 2.416 217 G HA2 0.795 4.756 3.960 0.001 0.000 0.329 217 G HA3 0.795 4.756 3.960 0.001 0.000 0.329 217 G C -0.809 174.150 174.900 0.097 0.000 1.173 217 G CA -0.464 44.675 45.100 0.065 0.000 0.929 217 G HN 0.486 nan 8.290 nan 0.000 0.475 218 I N 1.666 122.298 120.570 0.103 0.000 2.418 218 I HA 0.650 4.821 4.170 0.001 0.000 0.287 218 I C 0.516 176.722 176.117 0.148 0.000 1.008 218 I CA -0.489 60.903 61.300 0.154 0.000 1.104 218 I CB 2.123 40.188 38.000 0.109 0.000 1.264 218 I HN 0.679 nan 8.210 nan 0.000 0.438 219 G N 4.172 113.090 108.800 0.195 0.000 2.687 219 G HA2 0.332 4.293 3.960 0.001 0.000 0.291 219 G HA3 0.332 4.293 3.960 0.001 0.000 0.291 219 G C -0.014 175.029 174.900 0.238 0.000 1.420 219 G CA -0.651 44.562 45.100 0.188 0.000 0.796 219 G HN 0.602 nan 8.290 nan 0.000 0.485 220 R N -1.154 119.493 120.500 0.244 0.000 2.148 220 R HA 0.080 4.420 4.340 0.001 0.000 0.223 220 R C 1.034 177.429 176.300 0.159 0.000 1.088 220 R CA 1.869 58.108 56.100 0.233 0.000 0.985 220 R CB -0.190 30.279 30.300 0.281 0.000 0.880 220 R HN 0.637 nan 8.270 nan 0.000 0.451 221 T N -4.953 109.676 114.554 0.125 0.000 2.916 221 T HA 0.602 4.953 4.350 0.001 0.000 0.292 221 T C 0.932 175.675 174.700 0.072 0.000 1.064 221 T CA -0.468 61.685 62.100 0.088 0.000 1.011 221 T CB 1.777 70.689 68.868 0.074 0.000 1.152 221 T HN 0.036 nan 8.240 nan 0.000 0.510 222 A N 0.604 123.454 122.820 0.049 0.000 1.903 222 A HA -0.158 4.163 4.320 0.001 0.000 0.219 222 A C 2.176 179.774 177.584 0.023 0.000 1.191 222 A CA 2.398 54.456 52.037 0.034 0.000 0.638 222 A CB -1.303 17.693 19.000 -0.006 0.000 0.823 222 A HN 1.048 nan 8.150 nan 0.000 0.451 223 E N -0.317 119.890 120.200 0.012 0.000 2.058 223 E HA -0.240 4.111 4.350 0.001 0.000 0.194 223 E C 1.455 178.062 176.600 0.012 0.000 0.997 223 E CA 1.537 57.937 56.400 0.001 0.000 0.801 223 E CB -0.131 29.567 29.700 -0.003 0.000 0.746 223 E HN 0.613 nan 8.360 nan 0.000 0.450 224 D N 0.084 120.498 120.400 0.024 0.000 2.097 224 D HA -0.163 4.478 4.640 0.001 0.000 0.195 224 D C 1.899 178.222 176.300 0.039 0.000 0.989 224 D CA 1.316 55.329 54.000 0.022 0.000 0.827 224 D CB -0.351 40.467 40.800 0.030 0.000 0.966 224 D HN 0.308 nan 8.370 nan 0.000 0.456 225 A N 1.283 124.141 122.820 0.064 0.000 1.883 225 A HA -0.203 4.118 4.320 0.001 0.000 0.217 225 A C 2.397 180.022 177.584 0.069 0.000 1.186 225 A CA 2.742 54.828 52.037 0.082 0.000 0.624 225 A CB -0.642 18.421 19.000 0.104 0.000 0.822 225 A HN 0.352 nan 8.150 nan 0.000 0.444 226 S N -0.351 115.382 115.700 0.054 0.000 2.436 226 S HA -0.096 4.375 4.470 0.001 0.000 0.228 226 S C 1.647 176.279 174.600 0.053 0.000 1.014 226 S CA 1.032 59.261 58.200 0.049 0.000 0.950 226 S CB -0.506 62.703 63.200 0.014 0.000 0.784 226 S HN 0.515 nan 8.310 nan 0.000 0.504 227 N N 2.230 120.951 118.700 0.035 0.000 2.106 227 N HA 0.117 4.858 4.740 0.001 0.000 0.188 227 N C 1.673 177.204 175.510 0.035 0.000 1.029 227 N CA 1.263 54.331 53.050 0.029 0.000 0.848 227 N CB -0.697 37.795 38.487 0.008 0.000 1.007 227 N HN 0.397 nan 8.380 nan 0.000 0.423 228 L N 0.405 121.648 121.223 0.033 0.000 2.083 228 L HA -0.083 4.258 4.340 0.001 0.000 0.209 228 L C 2.282 179.179 176.870 0.045 0.000 1.083 228 L CA 1.040 55.899 54.840 0.031 0.000 0.752 228 L CB -0.455 41.622 42.059 0.030 0.000 0.899 228 L HN 0.120 nan 8.230 nan 0.000 0.433 229 A N -0.338 122.524 122.820 0.069 0.000 1.972 229 A HA -0.219 4.102 4.320 0.001 0.000 0.219 229 A C 1.923 179.573 177.584 0.110 0.000 1.169 229 A CA 1.853 53.946 52.037 0.094 0.000 0.635 229 A CB -0.409 18.673 19.000 0.137 0.000 0.810 229 A HN 0.340 nan 8.150 nan 0.000 0.446 230 D N 0.024 120.502 120.400 0.129 0.000 2.117 230 D HA -0.082 4.559 4.640 0.001 0.000 0.198 230 D C 1.874 178.190 176.300 0.028 0.000 0.982 230 D CA 1.014 55.076 54.000 0.104 0.000 0.828 230 D CB -0.298 40.567 40.800 0.109 0.000 0.967 230 D HN 0.518 nan 8.370 nan 0.000 0.464 231 I N 1.037 121.622 120.570 0.024 0.000 2.208 231 I HA -0.192 3.979 4.170 0.001 0.000 0.245 231 I C 2.548 178.664 176.117 -0.002 0.000 1.097 231 I CA 1.316 62.620 61.300 0.006 0.000 1.363 231 I CB -0.500 37.503 38.000 0.005 0.000 1.051 231 I HN 0.016 nan 8.210 nan 0.000 0.413 232 G N 0.998 109.799 108.800 0.001 0.000 2.440 232 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 232 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 232 G C 1.588 176.473 174.900 -0.024 0.000 1.154 232 G CA 0.519 45.615 45.100 -0.007 0.000 0.767 232 G HN 0.182 nan 8.290 nan 0.000 0.552 233 L N 0.434 121.630 121.223 -0.044 0.000 2.131 233 L HA 0.045 4.385 4.340 0.001 0.000 0.210 233 L C 2.675 179.510 176.870 -0.058 0.000 1.092 233 L CA 1.362 56.154 54.840 -0.080 0.000 0.759 233 L CB -0.384 41.572 42.059 -0.171 0.000 0.903 233 L HN 0.131 nan 8.230 nan 0.000 0.435 234 E N -0.389 119.787 120.200 -0.040 0.000 2.072 234 E HA -0.160 4.191 4.350 0.001 0.000 0.190 234 E C 2.173 178.761 176.600 -0.020 0.000 0.982 234 E CA 0.703 57.087 56.400 -0.028 0.000 0.803 234 E CB -0.056 29.633 29.700 -0.018 0.000 0.755 234 E HN 0.458 nan 8.360 nan 0.000 0.453 235 K N 0.427 120.818 120.400 -0.015 0.000 2.063 235 K HA -0.115 4.206 4.320 0.001 0.000 0.208 235 K C 2.296 178.890 176.600 -0.010 0.000 1.048 235 K CA 1.109 57.390 56.287 -0.010 0.000 0.928 235 K CB -0.222 32.274 32.500 -0.006 0.000 0.713 235 K HN 0.126 nan 8.250 nan 0.000 0.442 236 I N 0.629 121.191 120.570 -0.014 0.000 2.202 236 I HA -0.262 3.908 4.170 0.001 0.000 0.242 236 I C 2.453 178.561 176.117 -0.014 0.000 1.091 236 I CA 1.148 62.441 61.300 -0.012 0.000 1.368 236 I CB -0.225 37.766 38.000 -0.015 0.000 1.058 236 I HN 0.123 nan 8.210 nan 0.000 0.410 237 R N 0.610 121.097 120.500 -0.022 0.000 2.105 237 R HA -0.114 4.227 4.340 0.001 0.000 0.239 237 R C 1.907 178.200 176.300 -0.013 0.000 1.135 237 R CA 1.460 57.548 56.100 -0.020 0.000 0.967 237 R CB -0.637 29.648 30.300 -0.025 0.000 0.861 237 R HN 0.415 nan 8.270 nan 0.000 0.442 238 G N 0.684 109.477 108.800 -0.011 0.000 3.327 238 G HA2 -0.022 3.939 3.960 0.001 0.000 0.240 238 G HA3 -0.022 3.939 3.960 0.001 0.000 0.240 238 G C -0.102 174.795 174.900 -0.004 0.000 1.222 238 G CA -0.390 44.706 45.100 -0.007 0.000 0.871 238 G HN 0.204 nan 8.290 nan 0.000 0.525 239 K N -0.475 119.923 120.400 -0.004 0.000 3.034 239 K HA -0.228 4.093 4.320 0.001 0.000 0.255 239 K C 1.017 177.617 176.600 0.001 0.000 0.903 239 K CA 0.742 57.028 56.287 -0.001 0.000 0.667 239 K CB -1.284 31.217 32.500 0.000 0.000 1.335 239 K HN 0.583 nan 8.250 nan 0.000 0.479 240 L N -3.329 117.893 121.223 -0.000 0.000 2.653 240 L HA 0.343 4.684 4.340 0.001 0.000 0.231 240 L C 0.319 177.191 176.870 0.002 0.000 1.153 240 L CA -0.479 54.362 54.840 0.001 0.000 0.933 240 L CB 0.810 42.869 42.059 -0.000 0.000 1.175 240 L HN 0.002 nan 8.230 nan 0.000 0.473 241 V N -0.535 119.381 119.914 0.004 0.000 2.876 241 V HA 0.373 4.494 4.120 0.001 0.000 0.312 241 V C 0.138 176.238 176.094 0.010 0.000 1.085 241 V CA -0.330 61.974 62.300 0.007 0.000 0.945 241 V CB 2.300 34.127 31.823 0.007 0.000 1.017 241 V HN 0.090 nan 8.190 nan 0.000 0.428 242 D N 2.586 122.994 120.400 0.013 0.000 2.183 242 D HA -0.004 4.637 4.640 0.001 0.000 0.203 242 D C 0.569 176.881 176.300 0.021 0.000 0.969 242 D CA 1.226 55.235 54.000 0.015 0.000 0.842 242 D CB 0.285 41.094 40.800 0.016 0.000 0.957 242 D HN 0.716 nan 8.370 nan 0.000 0.484 243 K N -0.418 119.998 120.400 0.026 0.000 2.303 243 K HA 0.407 4.728 4.320 0.001 0.000 0.233 243 K C 0.172 176.799 176.600 0.045 0.000 1.046 243 K CA -0.768 55.543 56.287 0.039 0.000 0.895 243 K CB 0.706 33.232 32.500 0.044 0.000 1.220 243 K HN -0.392 nan 8.250 nan 0.000 0.470 244 N N -0.023 118.720 118.700 0.072 0.000 2.370 244 N HA 0.052 4.793 4.740 0.001 0.000 0.198 244 N C -0.666 174.917 175.510 0.121 0.000 1.156 244 N CA 0.079 53.179 53.050 0.084 0.000 0.839 244 N CB 0.111 38.657 38.487 0.099 0.000 0.989 244 N HN 0.471 nan 8.380 nan 0.000 0.468 245 V N -3.271 116.699 119.914 0.094 0.000 2.962 245 V HA 0.703 4.824 4.120 0.001 0.000 0.313 245 V C -0.606 175.501 176.094 0.022 0.000 1.099 245 V CA -1.181 61.156 62.300 0.061 0.000 0.971 245 V CB 1.810 33.664 31.823 0.052 0.000 1.028 245 V HN -0.037 nan 8.190 nan 0.000 0.430 246 C N 2.571 121.870 119.300 -0.003 0.000 2.752 246 C HA 0.779 5.240 4.460 0.001 0.000 0.360 246 C C -0.069 174.915 174.990 -0.010 0.000 1.081 246 C CA 0.337 59.354 59.018 -0.002 0.000 1.272 246 C CB 1.032 28.771 27.740 -0.001 0.000 1.754 246 C HN 1.161 nan 8.230 nan 0.000 0.483 247 T N 6.403 120.957 114.554 -0.000 0.000 2.794 247 T HA 0.648 4.999 4.350 0.001 0.000 0.280 247 T C -0.713 173.994 174.700 0.012 0.000 0.987 247 T CA -0.275 61.828 62.100 0.005 0.000 0.993 247 T CB 1.043 69.920 68.868 0.014 0.000 0.939 247 T HN 0.586 nan 8.240 nan 0.000 0.449 248 L N 3.026 124.259 121.223 0.017 0.000 2.385 248 L HA 0.552 4.893 4.340 0.001 0.000 0.273 248 L C 0.025 176.911 176.870 0.028 0.000 0.990 248 L CA -0.843 54.008 54.840 0.018 0.000 0.821 248 L CB 1.977 44.045 42.059 0.014 0.000 1.279 248 L HN 0.363 nan 8.230 nan 0.000 0.412 249 K N 2.243 122.658 120.400 0.026 0.000 2.156 249 K HA 0.342 4.663 4.320 0.001 0.000 0.254 249 K C -0.791 175.830 176.600 0.035 0.000 0.950 249 K CA -0.767 55.542 56.287 0.037 0.000 0.849 249 K CB 2.194 34.714 32.500 0.033 0.000 1.100 249 K HN 0.508 nan 8.250 nan 0.000 0.434 250 Q N 2.635 122.468 119.800 0.054 0.000 2.296 250 Q HA -0.033 4.308 4.340 0.001 0.000 0.262 250 Q C -0.384 175.640 176.000 0.040 0.000 0.981 250 Q CA 0.435 56.234 55.803 -0.006 0.000 0.905 250 Q CB 0.522 29.249 28.738 -0.020 0.000 1.186 250 Q HN 0.687 nan 8.270 nan 0.000 0.399 251 D N 3.180 123.542 120.400 -0.064 0.000 2.602 251 D HA -0.055 4.586 4.640 0.001 0.000 0.265 251 D C -0.597 175.653 176.300 -0.083 0.000 1.454 251 D CA -0.145 53.883 54.000 0.046 0.000 0.795 251 D CB 0.087 40.948 40.800 0.102 0.000 1.140 251 D HN 0.666 nan 8.370 nan 0.000 0.486 252 D N 0.644 120.859 120.400 -0.309 0.000 2.948 252 D HA 0.049 4.690 4.640 0.001 0.000 0.241 252 D C -0.211 175.913 176.300 -0.294 0.000 1.198 252 D CA -0.304 53.541 54.000 -0.258 0.000 0.926 252 D CB -0.940 39.716 40.800 -0.240 0.000 1.151 252 D HN 0.064 nan 8.370 nan 0.000 0.441 253 F N 0.000 119.954 119.950 0.006 0.000 2.286 253 F HA 0.000 4.528 4.527 0.002 0.000 0.279 253 F CA 0.000 58.005 58.000 0.008 0.000 1.383 253 F CB 0.000 39.004 39.000 0.007 0.000 1.145 253 F HN 0.000 nan 8.300 nan 0.000 0.574