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 1bol_1_A DATA FIRST_RESID 1 DATA SEQUENCE SScSSTALSc SNSANSDTcc SPEYGLVVLN MQWAPGYGPD NAFTLHGLWP DATA SEQUENCE DKcSGAYAPS GGcDSNRASS SIASVIKSKD SSLYNSMLTY WPSNQGNNNV DATA SEQUENCE FWSHEWSKHG TcVSTYDPDc YDNYEEGEDI VDYFQKAMDL RSQYNVYKAF DATA SEQUENCE SSNGITPGGT YTATEMQSAI ESYFGAKAKI DcSSGTLSDV ALYFYVRGRD DATA SEQUENCE TYVITDALST GScSGDVEYP TK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.205 63.200 0.009 0.000 0.593 2 S N 0.876 116.579 115.700 0.005 0.000 2.651 2 S HA 0.105 4.576 4.470 0.001 0.000 0.270 2 S C -1.774 172.823 174.600 -0.004 0.000 0.659 2 S CA -0.575 57.627 58.200 0.002 0.000 1.282 2 S CB -0.108 63.092 63.200 0.001 0.000 1.578 2 S HN 0.928 nan 8.310 nan 0.000 0.493 3 c N 3.943 122.540 118.600 -0.005 0.000 2.478 3 c HA 0.589 5.160 4.570 0.001 0.000 0.334 3 c C 0.423 174.507 174.090 -0.010 0.000 1.106 3 c CA -0.379 55.943 56.329 -0.013 0.000 1.363 3 c CB 0.215 42.716 42.510 -0.015 0.000 1.941 3 c HN 0.888 nan 8.230 nan 0.000 0.436 4 S N 2.713 118.404 115.700 -0.014 0.000 2.965 4 S HA -0.091 4.379 4.470 0.001 0.000 0.322 4 S C 1.384 175.976 174.600 -0.014 0.000 1.010 4 S CA 0.304 58.495 58.200 -0.014 0.000 1.797 4 S CB 0.148 63.336 63.200 -0.019 0.000 1.410 4 S HN 0.856 nan 8.310 nan 0.000 0.640 5 S N 2.035 117.731 115.700 -0.006 0.000 2.584 5 S HA -0.084 4.387 4.470 0.001 0.000 0.240 5 S C 2.107 176.706 174.600 -0.003 0.000 0.975 5 S CA 1.184 59.383 58.200 -0.002 0.000 0.949 5 S CB -0.278 62.926 63.200 0.007 0.000 0.761 5 S HN 0.950 nan 8.310 nan 0.000 0.536 6 T N -1.078 113.472 114.554 -0.007 0.000 3.081 6 T HA 0.461 4.812 4.350 0.001 0.000 0.250 6 T C 0.651 175.341 174.700 -0.018 0.000 1.100 6 T CA 0.326 62.422 62.100 -0.008 0.000 1.038 6 T CB -0.110 68.753 68.868 -0.009 0.000 0.962 6 T HN 0.288 nan 8.240 nan 0.000 0.516 7 A N 1.592 124.398 122.820 -0.024 0.000 2.566 7 A HA 0.509 4.830 4.320 0.001 0.000 0.245 7 A C -0.178 177.380 177.584 -0.043 0.000 1.056 7 A CA -0.218 51.797 52.037 -0.037 0.000 0.757 7 A CB -0.372 18.605 19.000 -0.039 0.000 0.979 7 A HN 0.632 nan 8.150 nan 0.000 0.508 8 L N 3.227 124.413 121.223 -0.061 0.000 2.365 8 L HA 0.551 4.891 4.340 0.001 0.000 0.273 8 L C 0.616 177.421 176.870 -0.109 0.000 1.000 8 L CA -0.075 54.720 54.840 -0.075 0.000 0.819 8 L CB 2.007 44.013 42.059 -0.089 0.000 1.284 8 L HN 0.813 nan 8.230 nan 0.000 0.418 9 S N 2.038 117.682 115.700 -0.093 0.000 2.579 9 S HA 0.171 4.641 4.470 0.001 0.000 0.275 9 S C 0.548 175.022 174.600 -0.210 0.000 1.345 9 S CA -0.038 58.108 58.200 -0.090 0.000 1.031 9 S CB 0.452 63.650 63.200 -0.005 0.000 0.892 9 S HN 1.082 nan 8.310 nan 0.000 0.529 10 c N 1.254 119.757 118.600 -0.162 0.000 4.300 10 c HA 0.027 4.598 4.570 0.001 0.000 0.304 10 c C 0.738 174.669 174.090 -0.265 0.000 1.367 10 c CA 0.629 56.834 56.329 -0.208 0.000 2.032 10 c CB -3.319 39.035 42.510 -0.260 0.000 1.285 10 c HN 1.481 nan 8.230 nan 0.000 0.737 11 S N -1.543 114.047 115.700 -0.183 0.000 2.615 11 S HA 0.537 5.007 4.470 0.001 0.000 0.269 11 S C 0.278 174.816 174.600 -0.104 0.000 1.161 11 S CA -0.433 57.674 58.200 -0.156 0.000 0.817 11 S CB 0.759 63.856 63.200 -0.172 0.000 1.131 11 S HN 0.143 nan 8.310 nan 0.000 0.467 12 N N 1.209 119.860 118.700 -0.083 0.000 2.635 12 N HA -0.008 4.733 4.740 0.001 0.000 0.191 12 N C 0.805 176.281 175.510 -0.056 0.000 1.155 12 N CA 1.153 54.166 53.050 -0.062 0.000 0.927 12 N CB -0.361 38.095 38.487 -0.051 0.000 0.976 12 N HN 0.718 nan 8.380 nan 0.000 0.448 13 S N -1.467 114.194 115.700 -0.064 0.000 2.650 13 S HA 0.419 4.889 4.470 0.001 0.000 0.240 13 S C 0.541 175.107 174.600 -0.057 0.000 1.007 13 S CA -0.751 57.416 58.200 -0.054 0.000 0.984 13 S CB 0.572 63.742 63.200 -0.050 0.000 0.910 13 S HN 0.258 nan 8.310 nan 0.000 0.509 14 A N 3.871 126.652 122.820 -0.066 0.000 2.404 14 A HA 0.435 4.756 4.320 0.001 0.000 0.273 14 A C 0.601 178.152 177.584 -0.055 0.000 1.144 14 A CA -0.705 51.294 52.037 -0.065 0.000 0.806 14 A CB 0.006 18.961 19.000 -0.075 0.000 1.080 14 A HN 0.604 nan 8.150 nan 0.000 0.509 15 N N 2.154 120.824 118.700 -0.050 0.000 2.529 15 N HA 0.027 4.767 4.740 0.001 0.000 0.278 15 N C 0.487 175.969 175.510 -0.048 0.000 1.146 15 N CA 0.201 53.225 53.050 -0.044 0.000 0.980 15 N CB 1.044 39.509 38.487 -0.037 0.000 1.124 15 N HN 0.410 nan 8.380 nan 0.000 0.458 16 S N -0.443 115.231 115.700 -0.044 0.000 2.584 16 S HA -0.172 4.298 4.470 0.001 0.000 0.240 16 S C 0.338 174.911 174.600 -0.045 0.000 0.975 16 S CA 0.411 58.583 58.200 -0.046 0.000 0.949 16 S CB -0.385 62.791 63.200 -0.040 0.000 0.761 16 S HN 0.766 nan 8.310 nan 0.000 0.536 17 D N 2.893 123.267 120.400 -0.043 0.000 2.352 17 D HA 0.134 4.775 4.640 0.001 0.000 0.245 17 D C 1.216 177.485 176.300 -0.051 0.000 1.224 17 D CA -0.029 53.946 54.000 -0.042 0.000 0.879 17 D CB 0.883 41.661 40.800 -0.038 0.000 1.057 17 D HN 0.217 nan 8.370 nan 0.000 0.491 18 T N 0.177 114.700 114.554 -0.052 0.000 3.155 18 T HA -0.107 4.243 4.350 0.001 0.000 0.264 18 T C 1.794 176.454 174.700 -0.067 0.000 1.160 18 T CA 0.178 62.242 62.100 -0.059 0.000 1.075 18 T CB -0.500 68.336 68.868 -0.052 0.000 0.921 18 T HN 0.438 nan 8.240 nan 0.000 0.533 19 c N -0.121 118.439 118.600 -0.067 0.000 2.594 19 c HA 0.313 4.883 4.570 0.001 0.000 0.265 19 c C 2.373 176.409 174.090 -0.090 0.000 1.351 19 c CA -0.515 55.762 56.329 -0.087 0.000 1.744 19 c CB -1.188 41.274 42.510 -0.079 0.000 1.890 19 c HN 0.712 nan 8.230 nan 0.000 0.551 20 c N -0.726 117.830 118.600 -0.073 0.000 3.336 20 c HA 0.332 4.902 4.570 0.001 0.000 0.291 20 c C 0.806 174.856 174.090 -0.067 0.000 1.363 20 c CA 0.082 56.372 56.329 -0.064 0.000 1.737 20 c CB -1.010 41.471 42.510 -0.047 0.000 2.274 20 c HN 0.523 nan 8.230 nan 0.000 0.663 21 S N 1.457 117.113 115.700 -0.074 0.000 2.649 21 S HA 0.416 4.887 4.470 0.001 0.000 0.274 21 S C -3.025 171.528 174.600 -0.078 0.000 1.176 21 S CA -0.529 57.627 58.200 -0.074 0.000 0.988 21 S CB 1.508 64.668 63.200 -0.066 0.000 1.071 21 S HN 0.087 nan 8.310 nan 0.000 0.478 22 P HA 0.082 nan 4.420 nan 0.000 0.265 22 P C 0.389 177.658 177.300 -0.050 0.000 1.193 22 P CA 0.175 63.242 63.100 -0.056 0.000 0.765 22 P CB 0.698 32.372 31.700 -0.044 0.000 0.823 23 E N 2.517 122.688 120.200 -0.050 0.000 2.072 23 E HA -0.148 4.202 4.350 0.001 0.000 0.190 23 E C -0.156 176.272 176.600 -0.286 0.000 0.982 23 E CA 0.791 57.090 56.400 -0.168 0.000 0.803 23 E CB -0.100 29.510 29.700 -0.151 0.000 0.755 23 E HN 0.478 nan 8.360 nan 0.000 0.453 24 Y N 0.023 120.321 120.300 -0.003 0.000 2.676 24 Y HA 0.303 4.853 4.550 0.001 0.000 0.338 24 Y C 1.149 177.071 175.900 0.036 0.000 1.057 24 Y CA -0.222 57.895 58.100 0.027 0.000 1.314 24 Y CB 1.335 39.817 38.460 0.037 0.000 1.164 24 Y HN 0.051 nan 8.280 nan 0.000 0.509 25 G N 2.476 111.332 108.800 0.093 0.000 2.509 25 G HA2 -0.125 3.835 3.960 0.001 0.000 0.218 25 G HA3 -0.125 3.835 3.960 0.001 0.000 0.218 25 G C 0.125 175.147 174.900 0.204 0.000 1.124 25 G CA 0.263 45.425 45.100 0.103 0.000 0.776 25 G HN 0.412 nan 8.290 nan 0.000 0.547 26 L N 1.291 122.643 121.223 0.215 0.000 2.305 26 L HA 0.647 4.988 4.340 0.001 0.000 0.284 26 L C -0.759 176.199 176.870 0.146 0.000 1.013 26 L CA -0.932 54.024 54.840 0.193 0.000 0.819 26 L CB 2.118 44.307 42.059 0.217 0.000 1.227 26 L HN -0.144 nan 8.230 nan 0.000 0.417 27 V N 5.381 125.363 119.914 0.113 0.000 2.604 27 V HA 0.647 4.767 4.120 0.001 0.000 0.305 27 V C -0.417 175.705 176.094 0.047 0.000 1.043 27 V CA -0.764 61.618 62.300 0.136 0.000 0.888 27 V CB 1.766 33.733 31.823 0.241 0.000 0.995 27 V HN 0.627 nan 8.190 nan 0.000 0.429 28 V N 5.278 125.132 119.914 -0.099 0.000 2.555 28 V HA 0.757 4.877 4.120 0.001 0.000 0.302 28 V C -0.904 174.984 176.094 -0.342 0.000 1.038 28 V CA -0.752 61.332 62.300 -0.360 0.000 0.887 28 V CB 1.646 33.024 31.823 -0.741 0.000 0.991 28 V HN 0.793 nan 8.190 nan 0.000 0.434 29 L N 5.930 126.981 121.223 -0.287 0.000 2.255 29 L HA 0.536 4.877 4.340 0.001 0.000 0.289 29 L C -0.089 176.510 176.870 -0.451 0.000 1.046 29 L CA 0.274 54.899 54.840 -0.359 0.000 0.816 29 L CB 0.751 42.685 42.059 -0.208 0.000 1.197 29 L HN 0.894 nan 8.230 nan 0.000 0.427 30 N N 6.404 124.720 118.700 -0.639 0.000 2.469 30 N HA 0.397 5.137 4.740 0.001 0.000 0.253 30 N C -1.268 174.081 175.510 -0.269 0.000 0.970 30 N CA -0.295 52.429 53.050 -0.542 0.000 0.940 30 N CB 0.923 38.817 38.487 -0.989 0.000 1.128 30 N HN 0.648 nan 8.380 nan 0.000 0.503 31 M N 2.034 121.576 119.600 -0.096 0.000 2.528 31 M HA 0.312 4.793 4.480 0.001 0.000 0.321 31 M C -0.295 176.163 176.300 0.264 0.000 1.153 31 M CA -0.652 54.691 55.300 0.071 0.000 0.951 31 M CB 2.370 35.017 32.600 0.077 0.000 1.705 31 M HN 0.449 nan 8.290 nan 0.000 0.451 32 Q N 1.155 121.151 119.800 0.328 0.000 2.484 32 Q HA 0.437 4.777 4.340 0.001 0.000 0.285 32 Q C -1.756 174.424 176.000 0.299 0.000 1.097 32 Q CA -0.933 55.074 55.803 0.341 0.000 0.802 32 Q CB 2.321 31.175 28.738 0.195 0.000 1.444 32 Q HN 0.883 nan 8.270 nan 0.000 0.429 33 W N 1.523 122.826 121.300 0.005 0.000 2.394 33 W HA 0.640 5.301 4.660 0.002 0.000 0.312 33 W C -1.597 174.914 176.519 -0.014 0.000 0.981 33 W CA -0.539 56.691 57.345 -0.192 0.000 1.519 33 W CB 1.320 30.615 29.460 -0.275 0.000 1.304 33 W HN 0.798 nan 8.180 nan 0.000 0.412 34 A N 7.335 130.046 122.820 -0.182 0.000 2.341 34 A HA 0.505 4.826 4.320 0.001 0.000 0.326 34 A C -2.505 174.982 177.584 -0.163 0.000 1.402 34 A CA -1.489 50.506 52.037 -0.069 0.000 0.957 34 A CB 0.375 19.378 19.000 0.004 0.000 1.151 34 A HN 0.295 nan 8.150 nan 0.000 0.533 35 P HA 0.238 nan 4.420 nan 0.000 0.262 35 P C 1.151 178.347 177.300 -0.173 0.000 1.182 35 P CA 1.957 64.936 63.100 -0.202 0.000 0.761 35 P CB 0.766 32.418 31.700 -0.081 0.000 0.795 36 G N 1.509 110.118 108.800 -0.318 0.000 2.194 36 G HA2 -0.220 3.740 3.960 0.001 0.000 0.236 36 G HA3 -0.220 3.740 3.960 0.001 0.000 0.236 36 G C -0.521 173.837 174.900 -0.903 0.000 0.987 36 G CA -0.459 44.317 45.100 -0.539 0.000 0.635 36 G HN 0.451 nan 8.290 nan 0.000 0.520 37 Y N 0.498 120.674 120.300 -0.207 0.000 2.350 37 Y HA 0.560 5.111 4.550 0.001 0.000 0.338 37 Y C 0.916 176.686 175.900 -0.216 0.000 0.961 37 Y CA 0.018 58.011 58.100 -0.177 0.000 1.100 37 Y CB 1.864 40.234 38.460 -0.149 0.000 1.179 37 Y HN 1.289 nan 8.280 nan 0.000 0.454 38 G N 3.410 112.155 108.800 -0.093 0.000 2.828 38 G HA2 -0.164 3.797 3.960 0.001 0.000 0.463 38 G HA3 -0.164 3.797 3.960 0.001 0.000 0.463 38 G C -3.017 171.747 174.900 -0.226 0.000 1.394 38 G CA -1.497 43.503 45.100 -0.167 0.000 0.862 38 G HN 0.459 nan 8.290 nan 0.000 0.540 39 P HA 0.293 nan 4.420 nan 0.000 0.270 39 P C 0.367 177.552 177.300 -0.190 0.000 1.223 39 P CA -0.053 62.942 63.100 -0.175 0.000 0.785 39 P CB 0.373 32.007 31.700 -0.110 0.000 0.923 40 D N 0.217 120.525 120.400 -0.152 0.000 2.219 40 D HA -0.128 4.513 4.640 0.001 0.000 0.205 40 D C 0.938 177.195 176.300 -0.072 0.000 0.970 40 D CA 1.188 55.121 54.000 -0.112 0.000 0.851 40 D CB -0.441 40.331 40.800 -0.047 0.000 0.943 40 D HN 0.446 nan 8.370 nan 0.000 0.488 41 N N 0.169 118.719 118.700 -0.249 0.000 2.376 41 N HA 0.296 5.036 4.740 0.001 0.000 0.249 41 N C -0.843 174.339 175.510 -0.545 0.000 1.140 41 N CA -0.302 52.262 53.050 -0.810 0.000 0.870 41 N CB 0.366 38.523 38.487 -0.552 0.000 1.124 41 N HN -0.022 nan 8.380 nan 0.000 0.505 42 A N -0.294 122.527 122.820 0.001 0.000 2.577 42 A HA 0.600 4.920 4.320 0.001 0.000 0.297 42 A C -1.521 176.315 177.584 0.420 0.000 1.060 42 A CA -0.771 51.467 52.037 0.336 0.000 0.697 42 A CB 0.596 19.789 19.000 0.322 0.000 1.281 42 A HN 0.076 nan 8.150 nan 0.000 0.402 43 F N 1.535 121.743 119.950 0.429 0.000 2.389 43 F HA 0.539 5.066 4.527 0.001 0.000 0.337 43 F C 1.543 177.475 175.800 0.220 0.000 1.112 43 F CA 0.743 58.974 58.000 0.386 0.000 1.192 43 F CB 1.728 40.926 39.000 0.331 0.000 1.185 43 F HN 0.670 nan 8.300 nan 0.000 0.552 44 T N 0.846 115.571 114.554 0.286 0.000 2.948 44 T HA 0.636 4.986 4.350 0.001 0.000 0.285 44 T C -0.734 174.042 174.700 0.127 0.000 1.019 44 T CA -0.967 61.264 62.100 0.220 0.000 1.013 44 T CB 1.435 70.403 68.868 0.167 0.000 1.117 44 T HN 0.286 nan 8.240 nan 0.000 0.533 45 L N 0.937 122.140 121.223 -0.035 0.000 2.350 45 L HA 0.387 4.727 4.340 0.001 0.000 0.275 45 L C 1.074 177.885 176.870 -0.098 0.000 1.099 45 L CA -0.189 54.446 54.840 -0.342 0.000 0.808 45 L CB 0.689 42.095 42.059 -1.089 0.000 1.149 45 L HN 1.006 nan 8.230 nan 0.000 0.442 46 H N 1.955 120.961 119.070 -0.106 0.000 2.393 46 H HA 0.475 5.032 4.556 0.001 0.000 0.301 46 H C 0.376 175.860 175.328 0.260 0.000 1.019 46 H CA 0.275 56.513 56.048 0.316 0.000 1.311 46 H CB 1.110 31.005 29.762 0.222 0.000 1.475 46 H HN 0.645 nan 8.280 nan 0.000 0.572 47 G N 0.499 109.210 108.800 -0.148 0.000 2.356 47 G HA2 0.338 4.299 3.960 0.001 0.000 0.294 47 G HA3 0.338 4.299 3.960 0.001 0.000 0.294 47 G C -2.413 172.142 174.900 -0.575 0.000 1.423 47 G CA -0.687 44.359 45.100 -0.090 0.000 0.806 47 G HN 0.199 nan 8.290 nan 0.000 0.527 48 L N 0.667 121.755 121.223 -0.225 0.000 2.345 48 L HA 0.790 5.130 4.340 0.001 0.000 0.274 48 L C -1.457 175.504 176.870 0.152 0.000 0.999 48 L CA -1.155 53.570 54.840 -0.192 0.000 0.849 48 L CB 0.661 42.624 42.059 -0.160 0.000 1.220 48 L HN 0.509 nan 8.230 nan 0.000 0.422 49 W N 6.910 128.097 121.300 -0.189 0.000 2.294 49 W HA 0.478 5.139 4.660 0.002 0.000 0.314 49 W C -2.308 174.170 176.519 -0.069 0.000 1.044 49 W CA -3.037 54.145 57.345 -0.272 0.000 1.284 49 W CB 0.614 29.788 29.460 -0.477 0.000 1.231 49 W HN 0.381 nan 8.180 nan 0.000 0.419 50 P HA 0.140 nan 4.420 nan 0.000 0.281 50 P C -0.210 177.186 177.300 0.160 0.000 1.252 50 P CA 0.205 63.405 63.100 0.167 0.000 0.778 50 P CB 1.861 33.639 31.700 0.129 0.000 0.895 51 D N 1.880 122.430 120.400 0.251 0.000 2.493 51 D HA 0.309 4.949 4.640 0.001 0.000 0.239 51 D C 0.258 176.773 176.300 0.357 0.000 1.049 51 D CA -0.539 53.643 54.000 0.304 0.000 1.008 51 D CB 1.518 42.483 40.800 0.275 0.000 1.398 51 D HN 0.110 nan 8.370 nan 0.000 0.513 52 K N 0.059 120.646 120.400 0.312 0.000 2.180 52 K HA 0.142 4.463 4.320 0.001 0.000 0.251 52 K C 1.055 177.743 176.600 0.146 0.000 1.014 52 K CA -0.274 56.129 56.287 0.193 0.000 0.913 52 K CB 0.583 33.159 32.500 0.126 0.000 1.008 52 K HN 0.505 nan 8.250 nan 0.000 0.490 53 c N 0.698 119.356 118.600 0.097 0.000 2.419 53 c HA -0.099 4.472 4.570 0.001 0.000 0.281 53 c C 2.437 176.591 174.090 0.107 0.000 1.336 53 c CA 1.423 57.823 56.329 0.119 0.000 1.770 53 c CB -1.048 41.499 42.510 0.062 0.000 1.929 53 c HN 0.849 nan 8.230 nan 0.000 0.509 54 S N -0.280 115.460 115.700 0.067 0.000 2.607 54 S HA 0.294 4.765 4.470 0.001 0.000 0.224 54 S C 1.509 176.139 174.600 0.050 0.000 0.969 54 S CA 1.093 59.321 58.200 0.046 0.000 0.927 54 S CB -0.329 62.882 63.200 0.019 0.000 0.772 54 S HN 1.023 nan 8.310 nan 0.000 0.533 55 G N 0.640 109.490 108.800 0.083 0.000 2.195 55 G HA2 -0.128 3.832 3.960 0.001 0.000 0.246 55 G HA3 -0.128 3.832 3.960 0.001 0.000 0.246 55 G C 0.298 175.179 174.900 -0.030 0.000 0.984 55 G CA -0.113 45.035 45.100 0.080 0.000 0.633 55 G HN 1.311 nan 8.290 nan 0.000 0.525 56 A N 0.017 122.816 122.820 -0.035 0.000 2.498 56 A HA 0.580 4.901 4.320 0.001 0.000 0.239 56 A C 0.428 177.995 177.584 -0.029 0.000 1.068 56 A CA -0.020 51.950 52.037 -0.111 0.000 0.766 56 A CB 0.120 19.109 19.000 -0.018 0.000 1.003 56 A HN 0.670 nan 8.150 nan 0.000 0.497 57 Y N 0.587 120.934 120.300 0.079 0.000 2.330 57 Y HA 0.383 4.933 4.550 0.001 0.000 0.341 57 Y C 1.170 177.098 175.900 0.047 0.000 1.278 57 Y CA -0.038 58.093 58.100 0.053 0.000 1.453 57 Y CB 0.224 38.689 38.460 0.008 0.000 1.342 57 Y HN 0.852 nan 8.280 nan 0.000 0.590 58 A N 2.067 124.980 122.820 0.153 0.000 2.280 58 A HA 0.442 4.762 4.320 0.001 0.000 0.268 58 A C -2.331 175.223 177.584 -0.050 0.000 1.111 58 A CA -1.592 50.403 52.037 -0.069 0.000 0.814 58 A CB -0.916 17.718 19.000 -0.611 0.000 1.093 58 A HN 0.604 nan 8.150 nan 0.000 0.498 59 P HA -0.043 nan 4.420 nan 0.000 0.259 59 P C 0.849 178.066 177.300 -0.138 0.000 1.163 59 P CA 1.027 64.084 63.100 -0.072 0.000 0.760 59 P CB 0.467 32.124 31.700 -0.072 0.000 0.762 60 S N 2.155 117.793 115.700 -0.104 0.000 2.469 60 S HA -0.089 4.381 4.470 0.001 0.000 0.238 60 S C 1.741 176.220 174.600 -0.202 0.000 0.998 60 S CA 0.966 59.072 58.200 -0.157 0.000 0.957 60 S CB -0.749 62.398 63.200 -0.089 0.000 0.764 60 S HN 0.554 nan 8.310 nan 0.000 0.514 61 G N 0.549 109.249 108.800 -0.167 0.000 3.371 61 G HA2 0.523 4.483 3.960 0.001 0.000 0.248 61 G HA3 0.523 4.483 3.960 0.001 0.000 0.248 61 G C 0.733 175.497 174.900 -0.228 0.000 1.161 61 G CA -0.057 44.941 45.100 -0.169 0.000 0.796 61 G HN 1.062 nan 8.290 nan 0.000 0.539 62 G N -1.254 107.362 108.800 -0.306 0.000 2.725 62 G HA2 -0.204 3.756 3.960 0.001 0.000 0.220 62 G HA3 -0.204 3.756 3.960 0.001 0.000 0.220 62 G C 0.383 175.128 174.900 -0.258 0.000 1.357 62 G CA -0.165 44.721 45.100 -0.356 0.000 0.866 62 G HN 0.677 nan 8.290 nan 0.000 0.548 63 c N -0.016 118.426 118.600 -0.263 0.000 3.125 63 c HA 0.607 5.178 4.570 0.001 0.000 0.284 63 c C 0.164 174.186 174.090 -0.113 0.000 1.386 63 c CA 0.235 56.467 56.329 -0.161 0.000 1.763 63 c CB -0.578 41.843 42.510 -0.148 0.000 2.377 63 c HN 0.801 nan 8.230 nan 0.000 0.620 64 D N -0.207 120.116 120.400 -0.129 0.000 2.333 64 D HA 0.122 4.763 4.640 0.001 0.000 0.225 64 D C 0.496 176.760 176.300 -0.059 0.000 1.345 64 D CA 0.129 54.088 54.000 -0.068 0.000 0.971 64 D CB 1.217 41.990 40.800 -0.045 0.000 1.451 64 D HN -0.030 nan 8.370 nan 0.000 0.561 65 S N 2.197 117.875 115.700 -0.037 0.000 2.406 65 S HA -0.082 4.389 4.470 0.001 0.000 0.228 65 S C 1.560 176.169 174.600 0.013 0.000 1.020 65 S CA 0.712 58.899 58.200 -0.021 0.000 0.965 65 S CB -0.040 63.149 63.200 -0.018 0.000 0.798 65 S HN 0.544 nan 8.310 nan 0.000 0.488 66 N N 0.715 119.428 118.700 0.022 0.000 2.381 66 N HA 0.042 4.783 4.740 0.001 0.000 0.182 66 N C 1.611 177.167 175.510 0.077 0.000 1.025 66 N CA 0.546 53.620 53.050 0.041 0.000 0.888 66 N CB 0.057 38.564 38.487 0.033 0.000 0.965 66 N HN 0.248 nan 8.380 nan 0.000 0.438 67 R N 0.219 120.779 120.500 0.101 0.000 2.334 67 R HA 0.295 4.635 4.340 0.001 0.000 0.216 67 R C 0.161 176.641 176.300 0.300 0.000 0.905 67 R CA -0.289 55.937 56.100 0.210 0.000 1.064 67 R CB 0.464 30.913 30.300 0.248 0.000 1.046 67 R HN 0.076 nan 8.270 nan 0.000 0.508 68 A N 0.766 123.681 122.820 0.157 0.000 2.448 68 A HA 0.300 4.620 4.320 0.001 0.000 0.239 68 A C 0.091 177.812 177.584 0.228 0.000 1.080 68 A CA 0.359 52.487 52.037 0.153 0.000 0.779 68 A CB 0.678 19.703 19.000 0.041 0.000 1.026 68 A HN 0.146 nan 8.150 nan 0.000 0.499 69 S N -1.397 114.459 115.700 0.261 0.000 2.537 69 S HA 0.508 4.978 4.470 0.001 0.000 0.271 69 S C 0.108 174.805 174.600 0.163 0.000 1.148 69 S CA 0.078 58.392 58.200 0.190 0.000 0.868 69 S CB 1.181 64.480 63.200 0.165 0.000 1.115 69 S HN 1.559 nan 8.310 nan 0.000 0.461 70 S N 1.321 117.084 115.700 0.105 0.000 2.650 70 S HA 0.300 4.770 4.470 0.001 0.000 0.240 70 S C 0.190 174.834 174.600 0.073 0.000 1.007 70 S CA -0.353 57.904 58.200 0.095 0.000 0.984 70 S CB 0.419 63.663 63.200 0.072 0.000 0.910 70 S HN 0.386 nan 8.310 nan 0.000 0.509 71 S N 1.575 117.309 115.700 0.057 0.000 2.661 71 S HA 0.381 4.851 4.470 0.001 0.000 0.245 71 S C 0.903 175.507 174.600 0.007 0.000 1.117 71 S CA -0.419 57.797 58.200 0.027 0.000 1.091 71 S CB -0.116 63.085 63.200 0.002 0.000 0.887 71 S HN 0.306 nan 8.310 nan 0.000 0.491 72 I N 1.779 122.371 120.570 0.037 0.000 2.361 72 I HA -0.122 4.048 4.170 0.001 0.000 0.251 72 I C 2.620 178.718 176.117 -0.032 0.000 1.133 72 I CA 0.950 62.226 61.300 -0.040 0.000 1.413 72 I CB -1.471 36.536 38.000 0.011 0.000 1.073 72 I HN 0.381 nan 8.210 nan 0.000 0.424 73 A N 0.920 123.818 122.820 0.130 0.000 1.933 73 A HA -0.185 4.135 4.320 0.001 0.000 0.218 73 A C 2.469 180.041 177.584 -0.020 0.000 1.175 73 A CA 2.207 54.370 52.037 0.210 0.000 0.628 73 A CB -0.663 18.523 19.000 0.310 0.000 0.814 73 A HN 0.551 nan 8.150 nan 0.000 0.444 74 S N -0.772 114.892 115.700 -0.060 0.000 2.446 74 S HA 0.003 4.473 4.470 0.001 0.000 0.225 74 S C 1.647 176.164 174.600 -0.138 0.000 1.016 74 S CA 0.916 59.045 58.200 -0.119 0.000 0.943 74 S CB -0.439 62.710 63.200 -0.084 0.000 0.786 74 S HN 0.215 nan 8.310 nan 0.000 0.508 75 V N 2.391 122.224 119.914 -0.135 0.000 2.307 75 V HA -0.076 4.045 4.120 0.001 0.000 0.245 75 V C 2.350 178.329 176.094 -0.193 0.000 1.045 75 V CA 1.602 63.804 62.300 -0.164 0.000 1.024 75 V CB -0.645 31.061 31.823 -0.194 0.000 0.651 75 V HN 0.475 nan 8.190 nan 0.000 0.449 76 I N -0.597 119.840 120.570 -0.222 0.000 2.286 76 I HA -0.209 3.962 4.170 0.001 0.000 0.245 76 I C 2.571 178.586 176.117 -0.169 0.000 1.104 76 I CA 1.381 62.549 61.300 -0.219 0.000 1.397 76 I CB -0.400 37.415 38.000 -0.307 0.000 1.072 76 I HN 0.243 nan 8.210 nan 0.000 0.417 77 K N 0.847 121.103 120.400 -0.240 0.000 2.074 77 K HA -0.221 4.099 4.320 0.001 0.000 0.209 77 K C 2.336 178.809 176.600 -0.211 0.000 1.048 77 K CA 2.129 58.204 56.287 -0.354 0.000 0.926 77 K CB -0.056 32.130 32.500 -0.524 0.000 0.713 77 K HN 0.394 nan 8.250 nan 0.000 0.444 78 S N 0.076 115.672 115.700 -0.175 0.000 2.425 78 S HA -0.003 4.467 4.470 0.001 0.000 0.225 78 S C 1.867 176.397 174.600 -0.116 0.000 1.024 78 S CA 0.535 58.655 58.200 -0.133 0.000 0.951 78 S CB 0.087 63.215 63.200 -0.121 0.000 0.796 78 S HN 0.128 nan 8.310 nan 0.000 0.498 79 K N 0.852 121.176 120.400 -0.126 0.000 2.186 79 K HA 0.115 4.436 4.320 0.001 0.000 0.202 79 K C -0.385 176.157 176.600 -0.095 0.000 1.052 79 K CA 0.807 57.023 56.287 -0.119 0.000 0.965 79 K CB 0.014 32.426 32.500 -0.145 0.000 0.746 79 K HN 0.408 nan 8.250 nan 0.000 0.457 80 D N -0.737 119.612 120.400 -0.086 0.000 2.333 80 D HA 0.030 4.671 4.640 0.001 0.000 0.225 80 D C 0.498 176.790 176.300 -0.013 0.000 1.345 80 D CA -0.005 53.965 54.000 -0.051 0.000 0.971 80 D CB 1.012 41.782 40.800 -0.050 0.000 1.451 80 D HN -0.043 nan 8.370 nan 0.000 0.561 81 S N 1.182 116.880 115.700 -0.003 0.000 2.370 81 S HA -0.155 4.315 4.470 0.001 0.000 0.226 81 S C 1.784 176.437 174.600 0.087 0.000 1.033 81 S CA 1.255 59.482 58.200 0.045 0.000 1.011 81 S CB -0.065 63.146 63.200 0.018 0.000 0.852 81 S HN 0.287 nan 8.310 nan 0.000 0.457 82 S N 1.924 117.652 115.700 0.046 0.000 2.368 82 S HA 0.076 4.546 4.470 0.001 0.000 0.224 82 S C 1.762 176.388 174.600 0.042 0.000 1.029 82 S CA 1.030 59.257 58.200 0.046 0.000 0.988 82 S CB -0.612 62.604 63.200 0.028 0.000 0.838 82 S HN 0.412 nan 8.310 nan 0.000 0.462 83 L N 0.949 122.185 121.223 0.022 0.000 2.017 83 L HA -0.091 4.250 4.340 0.001 0.000 0.208 83 L C 2.011 178.863 176.870 -0.030 0.000 1.073 83 L CA 1.808 56.643 54.840 -0.007 0.000 0.745 83 L CB -1.045 40.992 42.059 -0.037 0.000 0.894 83 L HN 0.364 nan 8.230 nan 0.000 0.432 84 Y N 0.570 120.794 120.300 -0.126 0.000 2.165 84 Y HA -0.301 4.249 4.550 0.001 0.000 0.286 84 Y C 2.395 178.270 175.900 -0.043 0.000 1.155 84 Y CA 2.214 60.228 58.100 -0.145 0.000 1.164 84 Y CB -0.390 38.009 38.460 -0.101 0.000 0.978 84 Y HN 0.377 nan 8.280 nan 0.000 0.513 85 N N -0.429 118.237 118.700 -0.057 0.000 2.188 85 N HA -0.146 4.594 4.740 0.001 0.000 0.184 85 N C 1.978 177.456 175.510 -0.054 0.000 1.018 85 N CA 1.525 54.532 53.050 -0.072 0.000 0.858 85 N CB -0.507 38.008 38.487 0.046 0.000 0.989 85 N HN 0.314 nan 8.380 nan 0.000 0.426 86 S N 0.957 116.664 115.700 0.012 0.000 2.383 86 S HA 0.010 4.481 4.470 0.001 0.000 0.227 86 S C 1.995 176.690 174.600 0.159 0.000 1.026 86 S CA 0.807 59.086 58.200 0.132 0.000 0.981 86 S CB -0.088 63.201 63.200 0.149 0.000 0.818 86 S HN 0.313 nan 8.310 nan 0.000 0.472 87 M N 0.858 120.470 119.600 0.019 0.000 2.159 87 M HA -0.028 4.453 4.480 0.001 0.000 0.263 87 M C 1.820 178.244 176.300 0.207 0.000 1.063 87 M CA 1.195 56.538 55.300 0.072 0.000 1.110 87 M CB -0.547 31.802 32.600 -0.419 0.000 1.374 87 M HN 0.261 nan 8.290 nan 0.000 0.411 88 L N -0.832 120.401 121.223 0.018 0.000 2.131 88 L HA -0.199 4.141 4.340 0.001 0.000 0.210 88 L C 2.254 179.153 176.870 0.048 0.000 1.092 88 L CA 1.175 56.052 54.840 0.062 0.000 0.759 88 L CB -0.921 41.087 42.059 -0.084 0.000 0.903 88 L HN 0.337 nan 8.230 nan 0.000 0.435 89 T N -2.053 112.478 114.554 -0.038 0.000 2.939 89 T HA -0.066 4.285 4.350 0.001 0.000 0.254 89 T C 1.344 175.829 174.700 -0.358 0.000 1.041 89 T CA 0.988 62.926 62.100 -0.270 0.000 1.142 89 T CB -0.058 68.499 68.868 -0.520 0.000 0.874 89 T HN 0.196 nan 8.240 nan 0.000 0.452 90 Y N -1.753 118.637 120.300 0.149 0.000 2.458 90 Y HA 0.316 4.866 4.550 0.001 0.000 0.254 90 Y C 0.919 176.978 175.900 0.266 0.000 1.120 90 Y CA -0.838 57.357 58.100 0.157 0.000 1.282 90 Y CB 0.607 39.129 38.460 0.102 0.000 1.109 90 Y HN 0.239 nan 8.280 nan 0.000 0.526 91 W N 3.599 125.106 121.300 0.345 0.000 1.658 91 W HA 0.367 5.028 4.660 0.002 0.000 0.325 91 W C -2.877 174.010 176.519 0.614 0.000 0.833 91 W CA -2.691 54.947 57.345 0.488 0.000 2.665 91 W CB 0.368 30.112 29.460 0.474 0.000 1.615 91 W HN -0.113 nan 8.180 nan 0.000 0.589 92 P HA -0.002 nan 4.420 nan 0.000 0.269 92 P C 0.156 177.524 177.300 0.113 0.000 1.209 92 P CA 0.489 63.787 63.100 0.330 0.000 0.776 92 P CB 1.426 33.274 31.700 0.247 0.000 0.876 93 S N 1.624 117.218 115.700 -0.177 0.000 2.499 93 S HA 0.080 4.551 4.470 0.001 0.000 0.275 93 S C 1.215 175.371 174.600 -0.740 0.000 1.257 93 S CA -0.579 57.209 58.200 -0.686 0.000 1.050 93 S CB -0.728 62.138 63.200 -0.557 0.000 0.937 93 S HN 0.456 nan 8.310 nan 0.000 0.490 94 N N 4.058 122.186 118.700 -0.953 0.000 2.515 94 N HA -0.012 4.729 4.740 0.001 0.000 0.191 94 N C 0.700 175.767 175.510 -0.738 0.000 1.182 94 N CA 0.459 52.745 53.050 -1.273 0.000 0.879 94 N CB 0.012 37.971 38.487 -0.881 0.000 0.984 94 N HN 0.702 nan 8.380 nan 0.000 0.453 95 Q N -0.507 118.986 119.800 -0.512 0.000 2.135 95 Q HA 0.247 4.587 4.340 0.001 0.000 0.231 95 Q C -0.024 175.864 176.000 -0.187 0.000 0.817 95 Q CA -0.169 55.465 55.803 -0.282 0.000 1.073 95 Q CB 0.668 29.254 28.738 -0.253 0.000 1.176 95 Q HN 0.481 nan 8.270 nan 0.000 0.478 96 G N 2.826 111.517 108.800 -0.182 0.000 2.350 96 G HA2 -0.265 3.696 3.960 0.001 0.000 0.298 96 G HA3 -0.265 3.696 3.960 0.001 0.000 0.298 96 G C -0.302 174.531 174.900 -0.111 0.000 1.037 96 G CA 0.532 45.575 45.100 -0.094 0.000 1.074 96 G HN 0.343 nan 8.290 nan 0.000 0.511 97 N N -0.266 118.334 118.700 -0.165 0.000 3.151 97 N HA 0.067 4.807 4.740 0.001 0.000 0.219 97 N C 0.935 176.308 175.510 -0.227 0.000 1.434 97 N CA -0.382 52.578 53.050 -0.150 0.000 0.767 97 N CB 0.236 38.667 38.487 -0.092 0.000 1.564 97 N HN 0.045 nan 8.380 nan 0.000 0.612 98 N N 1.552 120.033 118.700 -0.366 0.000 2.058 98 N HA -0.142 4.599 4.740 0.001 0.000 0.191 98 N C 1.369 176.416 175.510 -0.772 0.000 1.037 98 N CA 1.257 53.813 53.050 -0.824 0.000 0.848 98 N CB -0.244 37.543 38.487 -1.167 0.000 1.021 98 N HN 0.604 nan 8.380 nan 0.000 0.422 99 N N 0.654 119.148 118.700 -0.342 0.000 2.104 99 N HA -0.101 4.639 4.740 0.001 0.000 0.190 99 N C 1.509 177.029 175.510 0.017 0.000 1.024 99 N CA 0.856 53.874 53.050 -0.054 0.000 0.853 99 N CB -0.068 38.428 38.487 0.016 0.000 1.008 99 N HN -0.032 nan 8.380 nan 0.000 0.424 100 V N 0.072 119.989 119.914 0.005 0.000 2.427 100 V HA -0.142 3.978 4.120 0.001 0.000 0.248 100 V C 1.921 178.126 176.094 0.185 0.000 1.051 100 V CA 1.399 63.750 62.300 0.084 0.000 1.048 100 V CB -0.851 31.001 31.823 0.049 0.000 0.666 100 V HN 0.309 nan 8.190 nan 0.000 0.456 101 F N 0.312 120.227 119.950 -0.058 0.000 2.031 101 F HA -0.174 4.354 4.527 0.001 0.000 0.295 101 F C 2.148 178.085 175.800 0.229 0.000 1.133 101 F CA 1.608 59.623 58.000 0.025 0.000 1.188 101 F CB -0.678 38.219 39.000 -0.171 0.000 0.974 101 F HN 0.190 nan 8.300 nan 0.000 0.473 102 W N 0.519 121.821 121.300 0.004 0.000 2.363 102 W HA -0.109 4.551 4.660 0.001 0.000 0.296 102 W C 2.748 179.358 176.519 0.151 0.000 1.212 102 W CA 1.307 58.592 57.345 -0.101 0.000 1.260 102 W CB -1.907 27.388 29.460 -0.275 0.000 1.131 102 W HN 0.045 nan 8.180 nan 0.000 0.530 103 S N -0.858 115.047 115.700 0.341 0.000 2.368 103 S HA -0.240 4.230 4.470 0.001 0.000 0.225 103 S C 1.541 176.320 174.600 0.298 0.000 1.030 103 S CA 1.854 60.243 58.200 0.315 0.000 0.999 103 S CB -0.591 62.739 63.200 0.217 0.000 0.844 103 S HN 0.402 nan 8.310 nan 0.000 0.459 104 H N 1.653 120.837 119.070 0.190 0.000 2.321 104 H HA -0.028 4.528 4.556 0.001 0.000 0.300 104 H C 2.094 177.497 175.328 0.125 0.000 1.087 104 H CA 1.811 57.937 56.048 0.129 0.000 1.319 104 H CB -0.045 29.812 29.762 0.159 0.000 1.379 104 H HN 0.169 nan 8.280 nan 0.000 0.501 105 E N 0.181 120.529 120.200 0.248 0.000 2.077 105 E HA -0.207 4.144 4.350 0.001 0.000 0.193 105 E C 2.225 178.932 176.600 0.178 0.000 0.989 105 E CA 0.943 57.526 56.400 0.305 0.000 0.800 105 E CB -0.711 29.243 29.700 0.423 0.000 0.746 105 E HN 0.693 nan 8.360 nan 0.000 0.452 106 W N 1.755 123.144 121.300 0.149 0.000 2.352 106 W HA -0.183 4.477 4.660 0.001 0.000 0.322 106 W C 2.104 178.550 176.519 -0.123 0.000 1.208 106 W CA 1.738 59.097 57.345 0.023 0.000 1.286 106 W CB -0.345 29.273 29.460 0.264 0.000 1.167 106 W HN -0.009 nan 8.180 nan 0.000 0.469 107 S N 1.055 116.560 115.700 -0.326 0.000 2.374 107 S HA -0.220 4.250 4.470 0.001 0.000 0.227 107 S C 1.565 175.844 174.600 -0.536 0.000 1.037 107 S CA 2.082 60.028 58.200 -0.424 0.000 1.024 107 S CB -0.295 62.831 63.200 -0.124 0.000 0.861 107 S HN 0.103 nan 8.310 nan 0.000 0.456 108 K N -0.215 119.811 120.400 -0.624 0.000 2.166 108 K HA 0.154 4.475 4.320 0.001 0.000 0.201 108 K C 1.780 177.858 176.600 -0.870 0.000 1.052 108 K CA 0.972 56.779 56.287 -0.798 0.000 0.969 108 K CB 0.001 31.809 32.500 -1.153 0.000 0.761 108 K HN 0.424 nan 8.250 nan 0.000 0.459 109 H N -2.632 116.151 119.070 -0.479 0.000 2.521 109 H HA 0.256 4.812 4.556 0.001 0.000 0.267 109 H C 1.845 176.826 175.328 -0.578 0.000 0.963 109 H CA 0.900 56.713 56.048 -0.391 0.000 1.175 109 H CB -0.150 29.544 29.762 -0.114 0.000 1.450 109 H HN 0.224 nan 8.280 nan 0.000 0.472 110 G N 1.308 109.580 108.800 -0.880 0.000 2.440 110 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 110 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 110 G C 1.820 175.960 174.900 -1.267 0.000 1.154 110 G CA 2.053 46.167 45.100 -1.644 0.000 0.767 110 G HN 0.508 nan 8.290 nan 0.000 0.552 111 T N -1.846 111.968 114.554 -1.234 0.000 2.929 111 T HA -0.134 4.216 4.350 0.001 0.000 0.271 111 T C 2.014 176.492 174.700 -0.370 0.000 1.085 111 T CA 1.263 62.933 62.100 -0.716 0.000 1.125 111 T CB -0.670 67.854 68.868 -0.573 0.000 0.874 111 T HN 0.217 nan 8.240 nan 0.000 0.494 112 c N 1.674 120.045 118.600 -0.381 0.000 2.576 112 c HA 0.394 4.964 4.570 0.001 0.000 0.267 112 c C 0.894 174.938 174.090 -0.077 0.000 1.364 112 c CA -0.842 55.325 56.329 -0.269 0.000 1.723 112 c CB -1.315 40.897 42.510 -0.497 0.000 1.778 112 c HN 0.371 nan 8.230 nan 0.000 0.572 113 V N 2.426 122.303 119.914 -0.061 0.000 2.334 113 V HA 0.134 4.255 4.120 0.001 0.000 0.267 113 V C 1.306 177.394 176.094 -0.010 0.000 1.040 113 V CA 0.447 62.758 62.300 0.019 0.000 0.866 113 V CB 0.952 32.838 31.823 0.105 0.000 1.019 113 V HN 0.615 nan 8.190 nan 0.000 0.468 114 S N 2.580 118.278 115.700 -0.004 0.000 2.447 114 S HA -0.169 4.301 4.470 0.001 0.000 0.233 114 S C 1.924 176.474 174.600 -0.082 0.000 1.006 114 S CA 1.180 59.370 58.200 -0.018 0.000 0.957 114 S CB -0.500 62.695 63.200 -0.007 0.000 0.773 114 S HN 0.886 nan 8.310 nan 0.000 0.507 115 T N -1.889 112.540 114.554 -0.209 0.000 3.007 115 T HA -0.016 4.335 4.350 0.001 0.000 0.270 115 T C 0.922 175.481 174.700 -0.236 0.000 1.107 115 T CA 0.564 62.496 62.100 -0.281 0.000 1.118 115 T CB -0.654 67.980 68.868 -0.390 0.000 0.889 115 T HN 0.496 nan 8.240 nan 0.000 0.506 116 Y N 1.249 121.613 120.300 0.107 0.000 2.524 116 Y HA 0.403 4.953 4.550 0.001 0.000 0.266 116 Y C 0.741 176.825 175.900 0.306 0.000 1.180 116 Y CA -2.179 56.072 58.100 0.252 0.000 1.244 116 Y CB -0.601 38.094 38.460 0.392 0.000 1.125 116 Y HN 0.232 nan 8.280 nan 0.000 0.524 117 D N 1.405 121.942 120.400 0.228 0.000 2.455 117 D HA -0.010 4.630 4.640 0.001 0.000 0.241 117 D C -1.777 174.636 176.300 0.188 0.000 1.138 117 D CA -1.752 52.347 54.000 0.166 0.000 0.877 117 D CB 1.623 42.457 40.800 0.058 0.000 1.187 117 D HN 0.036 nan 8.370 nan 0.000 0.451 118 P HA -0.100 nan 4.420 nan 0.000 0.219 118 P C 0.396 177.680 177.300 -0.027 0.000 1.146 118 P CA 0.847 63.836 63.100 -0.185 0.000 0.808 118 P CB 0.261 31.523 31.700 -0.729 0.000 0.779 119 D N -2.031 118.360 120.400 -0.014 0.000 2.371 119 D HA -0.055 4.586 4.640 0.001 0.000 0.221 119 D C 1.281 177.590 176.300 0.014 0.000 0.986 119 D CA 0.620 54.623 54.000 0.005 0.000 0.899 119 D CB -0.512 40.283 40.800 -0.008 0.000 0.902 119 D HN 0.205 nan 8.370 nan 0.000 0.530 120 c N -0.105 118.484 118.600 -0.019 0.000 2.514 120 c HA 0.032 4.603 4.570 0.001 0.000 0.271 120 c C 0.740 174.740 174.090 -0.150 0.000 1.399 120 c CA -0.481 55.774 56.329 -0.123 0.000 1.765 120 c CB -1.298 41.071 42.510 -0.236 0.000 1.893 120 c HN 0.159 nan 8.230 nan 0.000 0.531 121 Y N 2.474 122.842 120.300 0.114 0.000 2.327 121 Y HA 0.176 4.726 4.550 0.001 0.000 0.336 121 Y C 1.528 177.503 175.900 0.125 0.000 1.035 121 Y CA -0.505 57.691 58.100 0.160 0.000 1.165 121 Y CB 0.423 39.060 38.460 0.295 0.000 1.181 121 Y HN 0.310 nan 8.280 nan 0.000 0.494 122 D N 0.730 121.255 120.400 0.208 0.000 2.363 122 D HA -0.133 4.508 4.640 0.001 0.000 0.220 122 D C -0.367 176.023 176.300 0.150 0.000 0.994 122 D CA 0.682 54.767 54.000 0.142 0.000 0.890 122 D CB 0.248 41.105 40.800 0.094 0.000 0.906 122 D HN 0.436 nan 8.370 nan 0.000 0.530 123 N N -0.127 118.694 118.700 0.201 0.000 2.824 123 N HA 0.004 4.745 4.740 0.001 0.000 0.224 123 N C -1.866 173.743 175.510 0.165 0.000 1.418 123 N CA -0.434 52.706 53.050 0.151 0.000 0.743 123 N CB 0.592 39.135 38.487 0.093 0.000 1.395 123 N HN 0.129 nan 8.380 nan 0.000 0.548 124 Y N 2.295 122.639 120.300 0.074 0.000 2.304 124 Y HA 0.220 4.770 4.550 0.001 0.000 0.328 124 Y C 0.058 175.931 175.900 -0.046 0.000 1.123 124 Y CA -0.040 58.057 58.100 -0.004 0.000 1.218 124 Y CB 0.733 39.220 38.460 0.045 0.000 1.207 124 Y HN 0.243 nan 8.280 nan 0.000 0.495 125 E N 4.144 123.873 120.200 -0.785 0.000 2.222 125 E HA 0.269 4.620 4.350 0.001 0.000 0.267 125 E C -1.320 174.669 176.600 -1.020 0.000 0.884 125 E CA -1.157 54.876 56.400 -0.612 0.000 0.764 125 E CB 1.437 30.925 29.700 -0.353 0.000 1.169 125 E HN 0.669 nan 8.360 nan 0.000 0.413 126 E N 1.589 121.466 120.200 -0.539 0.000 2.765 126 E HA 0.116 4.467 4.350 0.001 0.000 0.256 126 E C 0.767 177.184 176.600 -0.304 0.000 0.935 126 E CA 0.634 56.861 56.400 -0.289 0.000 0.954 126 E CB -0.150 29.502 29.700 -0.080 0.000 0.908 126 E HN 0.921 nan 8.360 nan 0.000 0.500 127 G N 2.415 111.093 108.800 -0.203 0.000 2.175 127 G HA2 -0.388 3.572 3.960 0.001 0.000 0.244 127 G HA3 -0.388 3.572 3.960 0.001 0.000 0.244 127 G C 0.744 175.482 174.900 -0.270 0.000 0.982 127 G CA 0.305 45.271 45.100 -0.225 0.000 0.641 127 G HN 0.641 nan 8.290 nan 0.000 0.527 128 E N 0.620 120.578 120.200 -0.402 0.000 2.047 128 E HA -0.128 4.222 4.350 0.001 0.000 0.191 128 E C 2.338 178.801 176.600 -0.229 0.000 0.987 128 E CA 1.464 57.611 56.400 -0.422 0.000 0.799 128 E CB -0.047 29.177 29.700 -0.793 0.000 0.752 128 E HN 0.666 nan 8.360 nan 0.000 0.449 129 D N 0.620 120.994 120.400 -0.043 0.000 2.117 129 D HA -0.203 4.437 4.640 0.001 0.000 0.197 129 D C 2.039 178.366 176.300 0.044 0.000 0.987 129 D CA 0.949 55.074 54.000 0.209 0.000 0.829 129 D CB -0.684 40.397 40.800 0.469 0.000 0.961 129 D HN 0.309 nan 8.370 nan 0.000 0.460 130 I N 0.589 121.022 120.570 -0.228 0.000 2.163 130 I HA -0.254 3.917 4.170 0.001 0.000 0.243 130 I C 2.666 178.797 176.117 0.023 0.000 1.085 130 I CA 0.860 61.907 61.300 -0.422 0.000 1.347 130 I CB -0.143 37.444 38.000 -0.688 0.000 1.044 130 I HN -0.084 nan 8.210 nan 0.000 0.408 131 V N 0.610 120.485 119.914 -0.066 0.000 2.343 131 V HA -0.301 3.819 4.120 0.001 0.000 0.247 131 V C 2.045 178.128 176.094 -0.018 0.000 1.051 131 V CA 2.054 64.337 62.300 -0.028 0.000 1.036 131 V CB -0.697 31.069 31.823 -0.095 0.000 0.654 131 V HN 0.383 nan 8.190 nan 0.000 0.451 132 D N -1.008 119.330 120.400 -0.104 0.000 2.116 132 D HA -0.230 4.410 4.640 0.001 0.000 0.193 132 D C 1.911 177.993 176.300 -0.364 0.000 0.998 132 D CA 1.769 55.621 54.000 -0.247 0.000 0.836 132 D CB -0.324 40.216 40.800 -0.432 0.000 0.951 132 D HN 0.577 nan 8.370 nan 0.000 0.449 133 Y N 0.071 120.078 120.300 -0.488 0.000 2.089 133 Y HA -0.212 4.339 4.550 0.001 0.000 0.282 133 Y C 2.057 177.919 175.900 -0.065 0.000 1.139 133 Y CA 1.484 59.458 58.100 -0.211 0.000 1.123 133 Y CB -0.718 37.798 38.460 0.094 0.000 0.980 133 Y HN -0.082 nan 8.280 nan 0.000 0.493 134 F N 0.380 120.286 119.950 -0.072 0.000 2.171 134 F HA -0.224 4.303 4.527 0.001 0.000 0.300 134 F C 2.654 178.423 175.800 -0.052 0.000 1.090 134 F CA 1.936 59.878 58.000 -0.096 0.000 1.293 134 F CB -0.814 38.085 39.000 -0.169 0.000 1.013 134 F HN 0.150 nan 8.300 nan 0.000 0.486 135 Q N 0.759 120.600 119.800 0.068 0.000 2.079 135 Q HA -0.189 4.152 4.340 0.001 0.000 0.200 135 Q C 2.131 178.105 176.000 -0.043 0.000 0.974 135 Q CA 1.520 57.332 55.803 0.016 0.000 0.840 135 Q CB -0.228 28.512 28.738 0.002 0.000 0.898 135 Q HN -0.052 nan 8.270 nan 0.000 0.430 136 K N 0.163 120.516 120.400 -0.078 0.000 2.063 136 K HA -0.031 4.289 4.320 0.001 0.000 0.208 136 K C 1.801 178.264 176.600 -0.227 0.000 1.048 136 K CA 1.654 57.880 56.287 -0.101 0.000 0.928 136 K CB -0.910 31.602 32.500 0.020 0.000 0.713 136 K HN 0.278 nan 8.250 nan 0.000 0.442 137 A N 0.355 123.004 122.820 -0.284 0.000 1.898 137 A HA -0.127 4.193 4.320 0.001 0.000 0.216 137 A C 2.163 179.566 177.584 -0.301 0.000 1.181 137 A CA 1.688 53.505 52.037 -0.367 0.000 0.620 137 A CB -0.400 18.338 19.000 -0.436 0.000 0.819 137 A HN 0.250 nan 8.150 nan 0.000 0.442 138 M N -0.103 119.411 119.600 -0.143 0.000 2.117 138 M HA -0.147 4.333 4.480 0.001 0.000 0.262 138 M C 1.493 177.700 176.300 -0.155 0.000 1.065 138 M CA 1.583 56.818 55.300 -0.109 0.000 1.114 138 M CB -1.437 31.171 32.600 0.014 0.000 1.361 138 M HN 0.338 nan 8.290 nan 0.000 0.408 139 D N 0.542 120.861 120.400 -0.136 0.000 2.123 139 D HA -0.102 4.539 4.640 0.001 0.000 0.196 139 D C 2.217 178.432 176.300 -0.143 0.000 0.992 139 D CA 1.091 55.015 54.000 -0.127 0.000 0.833 139 D CB -0.331 40.408 40.800 -0.100 0.000 0.954 139 D HN 0.317 nan 8.370 nan 0.000 0.455 140 L N 0.181 121.280 121.223 -0.207 0.000 2.056 140 L HA -0.088 4.253 4.340 0.001 0.000 0.207 140 L C 2.613 179.438 176.870 -0.076 0.000 1.078 140 L CA 0.854 55.590 54.840 -0.174 0.000 0.749 140 L CB -0.388 41.397 42.059 -0.458 0.000 0.901 140 L HN -0.014 nan 8.230 nan 0.000 0.433 141 R N -0.179 120.217 120.500 -0.173 0.000 2.105 141 R HA -0.162 4.178 4.340 0.001 0.000 0.239 141 R C 2.420 178.666 176.300 -0.090 0.000 1.135 141 R CA 1.760 57.777 56.100 -0.138 0.000 0.967 141 R CB -0.133 30.049 30.300 -0.198 0.000 0.861 141 R HN 0.211 nan 8.270 nan 0.000 0.442 142 S N 0.349 115.967 115.700 -0.137 0.000 2.345 142 S HA -0.167 4.304 4.470 0.001 0.000 0.220 142 S C 1.805 176.366 174.600 -0.065 0.000 1.031 142 S CA 1.218 59.340 58.200 -0.131 0.000 0.996 142 S CB -0.100 63.004 63.200 -0.161 0.000 0.882 142 S HN 0.438 nan 8.310 nan 0.000 0.445 143 Q N -0.852 118.900 119.800 -0.080 0.000 2.167 143 Q HA -0.083 4.257 4.340 0.001 0.000 0.202 143 Q C -0.299 175.561 176.000 -0.235 0.000 0.970 143 Q CA 1.094 56.801 55.803 -0.159 0.000 0.855 143 Q CB 0.048 28.670 28.738 -0.195 0.000 0.911 143 Q HN 0.587 nan 8.270 nan 0.000 0.438 144 Y N 1.499 121.794 120.300 -0.007 0.000 2.888 144 Y HA 0.208 4.759 4.550 0.001 0.000 0.341 144 Y C -0.356 175.561 175.900 0.028 0.000 1.241 144 Y CA -0.820 57.265 58.100 -0.024 0.000 1.440 144 Y CB 0.097 38.393 38.460 -0.273 0.000 1.517 144 Y HN 0.020 nan 8.280 nan 0.000 0.518 145 N N 1.548 120.406 118.700 0.264 0.000 2.406 145 N HA -0.018 4.723 4.740 0.001 0.000 0.269 145 N C 0.869 176.482 175.510 0.171 0.000 1.210 145 N CA 0.442 53.612 53.050 0.199 0.000 0.966 145 N CB 0.841 39.427 38.487 0.166 0.000 1.293 145 N HN 0.371 nan 8.380 nan 0.000 0.491 146 V N 4.275 124.159 119.914 -0.050 0.000 2.515 146 V HA -0.219 3.902 4.120 0.001 0.000 0.250 146 V C 1.662 177.457 176.094 -0.498 0.000 1.058 146 V CA 1.295 63.328 62.300 -0.444 0.000 1.064 146 V CB -0.966 30.296 31.823 -0.935 0.000 0.675 146 V HN 0.711 nan 8.190 nan 0.000 0.461 147 Y N 1.621 121.856 120.300 -0.109 0.000 2.224 147 Y HA -0.281 4.270 4.550 0.001 0.000 0.289 147 Y C 2.503 178.420 175.900 0.027 0.000 1.146 147 Y CA 2.367 60.597 58.100 0.217 0.000 1.182 147 Y CB -0.060 38.683 38.460 0.472 0.000 0.983 147 Y HN 0.191 nan 8.280 nan 0.000 0.524 148 K N 0.800 121.182 120.400 -0.031 0.000 2.025 148 K HA -0.050 4.271 4.320 0.001 0.000 0.207 148 K C 2.190 178.422 176.600 -0.613 0.000 1.049 148 K CA 1.529 57.697 56.287 -0.199 0.000 0.933 148 K CB -0.905 31.556 32.500 -0.064 0.000 0.714 148 K HN 0.311 nan 8.250 nan 0.000 0.438 149 A N 0.075 122.318 122.820 -0.963 0.000 1.917 149 A HA -0.143 4.178 4.320 0.001 0.000 0.219 149 A C 2.051 179.317 177.584 -0.530 0.000 1.182 149 A CA 1.712 52.995 52.037 -1.257 0.000 0.633 149 A CB -0.833 17.598 19.000 -0.948 0.000 0.819 149 A HN 0.347 nan 8.150 nan 0.000 0.448 150 F N 0.863 120.552 119.950 -0.434 0.000 2.128 150 F HA -0.095 4.432 4.527 -0.000 0.000 0.295 150 F C 3.059 178.643 175.800 -0.359 0.000 1.100 150 F CA 0.989 58.768 58.000 -0.368 0.000 1.260 150 F CB -1.170 37.617 39.000 -0.354 0.000 1.009 150 F HN 0.381 nan 8.300 nan 0.000 0.476 151 S N -0.475 115.095 115.700 -0.216 0.000 2.370 151 S HA -0.224 4.247 4.470 0.001 0.000 0.226 151 S C 2.212 176.735 174.600 -0.129 0.000 1.033 151 S CA 1.405 59.473 58.200 -0.220 0.000 1.011 151 S CB -1.256 61.765 63.200 -0.299 0.000 0.852 151 S HN 0.382 nan 8.310 nan 0.000 0.457 152 S N 2.062 117.678 115.700 -0.140 0.000 2.469 152 S HA 0.002 4.473 4.470 0.001 0.000 0.238 152 S C 1.152 175.726 174.600 -0.043 0.000 0.998 152 S CA 0.815 58.975 58.200 -0.068 0.000 0.957 152 S CB -0.624 62.542 63.200 -0.057 0.000 0.764 152 S HN 0.593 nan 8.310 nan 0.000 0.514 153 N N 0.800 119.461 118.700 -0.065 0.000 2.328 153 N HA 0.240 4.981 4.740 0.001 0.000 0.247 153 N C 0.708 176.182 175.510 -0.059 0.000 1.165 153 N CA 0.546 53.572 53.050 -0.040 0.000 0.873 153 N CB 0.681 39.153 38.487 -0.025 0.000 1.125 153 N HN 0.578 nan 8.380 nan 0.000 0.513 154 G N 1.386 110.145 108.800 -0.067 0.000 2.221 154 G HA2 -0.264 3.696 3.960 0.001 0.000 0.265 154 G HA3 -0.264 3.696 3.960 0.001 0.000 0.265 154 G C -0.080 174.734 174.900 -0.144 0.000 1.041 154 G CA -0.046 45.016 45.100 -0.063 0.000 0.807 154 G HN 0.381 nan 8.290 nan 0.000 0.502 155 I N 1.839 122.239 120.570 -0.284 0.000 2.390 155 I HA 0.421 4.592 4.170 0.001 0.000 0.283 155 I C 0.605 176.515 176.117 -0.345 0.000 1.016 155 I CA -0.288 60.618 61.300 -0.655 0.000 1.151 155 I CB 1.536 39.024 38.000 -0.854 0.000 1.293 155 I HN 0.258 nan 8.210 nan 0.000 0.458 156 T N 3.105 117.508 114.554 -0.251 0.000 2.942 156 T HA 0.607 4.958 4.350 0.001 0.000 0.289 156 T C -2.777 171.704 174.700 -0.366 0.000 1.044 156 T CA -2.566 59.422 62.100 -0.187 0.000 1.023 156 T CB 1.813 70.649 68.868 -0.054 0.000 1.123 156 T HN 0.058 nan 8.240 nan 0.000 0.512 157 P HA 0.339 nan 4.420 nan 0.000 0.268 157 P C 0.849 178.033 177.300 -0.193 0.000 1.208 157 P CA 0.975 63.662 63.100 -0.687 0.000 0.777 157 P CB 0.045 31.587 31.700 -0.264 0.000 0.875 158 G N 0.485 109.223 108.800 -0.103 0.000 2.248 158 G HA2 0.104 4.065 3.960 0.001 0.000 0.263 158 G HA3 0.104 4.065 3.960 0.001 0.000 0.263 158 G C 0.234 175.128 174.900 -0.010 0.000 1.082 158 G CA -0.275 44.819 45.100 -0.011 0.000 0.863 158 G HN 0.904 nan 8.290 nan 0.000 0.495 159 G N -1.885 106.908 108.800 -0.012 0.000 2.682 159 G HA2 0.812 4.773 3.960 0.001 0.000 0.290 159 G HA3 0.812 4.773 3.960 0.001 0.000 0.290 159 G C -0.850 173.803 174.900 -0.412 0.000 1.425 159 G CA 0.245 45.195 45.100 -0.249 0.000 0.807 159 G HN 0.751 nan 8.290 nan 0.000 0.482 160 T N 0.887 115.039 114.554 -0.669 0.000 2.786 160 T HA 0.629 4.979 4.350 0.001 0.000 0.283 160 T C -1.336 172.918 174.700 -0.743 0.000 0.992 160 T CA 0.017 61.838 62.100 -0.465 0.000 0.954 160 T CB 0.620 69.342 68.868 -0.243 0.000 0.934 160 T HN 0.335 nan 8.240 nan 0.000 0.440 161 Y N 0.359 120.631 120.300 -0.047 0.000 2.633 161 Y HA 0.648 5.198 4.550 0.000 0.000 0.339 161 Y C 0.790 176.645 175.900 -0.075 0.000 1.045 161 Y CA -1.121 56.932 58.100 -0.078 0.000 1.098 161 Y CB 1.547 39.921 38.460 -0.143 0.000 1.296 161 Y HN 0.422 nan 8.280 nan 0.000 0.494 162 T N 0.119 114.723 114.554 0.083 0.000 2.907 162 T HA 0.495 4.846 4.350 0.001 0.000 0.284 162 T C 1.018 175.725 174.700 0.012 0.000 1.004 162 T CA 0.064 62.181 62.100 0.029 0.000 1.063 162 T CB 0.973 69.852 68.868 0.019 0.000 0.992 162 T HN 0.815 nan 8.240 nan 0.000 0.483 163 A N 3.089 125.912 122.820 0.005 0.000 2.024 163 A HA -0.062 4.258 4.320 0.001 0.000 0.220 163 A C 2.233 179.818 177.584 0.002 0.000 1.164 163 A CA 2.425 54.461 52.037 -0.001 0.000 0.643 163 A CB -1.123 17.884 19.000 0.012 0.000 0.806 163 A HN 0.919 nan 8.150 nan 0.000 0.451 164 T N 0.474 115.031 114.554 0.005 0.000 2.812 164 T HA -0.140 4.210 4.350 0.001 0.000 0.264 164 T C 1.758 176.462 174.700 0.006 0.000 1.042 164 T CA 1.402 63.506 62.100 0.008 0.000 1.140 164 T CB -0.345 68.528 68.868 0.008 0.000 0.870 164 T HN 0.906 nan 8.240 nan 0.000 0.445 165 E N 1.143 121.342 120.200 -0.001 0.000 2.216 165 E HA -0.002 4.349 4.350 0.001 0.000 0.192 165 E C 2.185 178.765 176.600 -0.033 0.000 0.988 165 E CA 0.501 56.895 56.400 -0.009 0.000 0.834 165 E CB -0.432 29.267 29.700 -0.002 0.000 0.772 165 E HN 0.386 nan 8.360 nan 0.000 0.479 166 M N 0.610 120.167 119.600 -0.071 0.000 2.086 166 M HA -0.181 4.300 4.480 0.001 0.000 0.261 166 M C 2.503 178.877 176.300 0.124 0.000 1.067 166 M CA 1.905 57.151 55.300 -0.090 0.000 1.116 166 M CB -0.065 32.420 32.600 -0.191 0.000 1.348 166 M HN 0.093 nan 8.290 nan 0.000 0.407 167 Q N 0.216 120.058 119.800 0.071 0.000 2.084 167 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 167 Q C 1.848 177.887 176.000 0.065 0.000 0.978 167 Q CA 2.326 58.172 55.803 0.072 0.000 0.844 167 Q CB -0.195 28.566 28.738 0.038 0.000 0.898 167 Q HN 0.462 nan 8.270 nan 0.000 0.426 168 S N 0.090 115.818 115.700 0.046 0.000 2.399 168 S HA -0.093 4.378 4.470 0.001 0.000 0.231 168 S C 1.951 176.583 174.600 0.052 0.000 1.022 168 S CA 0.871 59.094 58.200 0.038 0.000 0.983 168 S CB -0.471 62.742 63.200 0.023 0.000 0.803 168 S HN 0.552 nan 8.310 nan 0.000 0.480 169 A N 1.826 124.692 122.820 0.078 0.000 1.929 169 A HA 0.031 4.351 4.320 0.001 0.000 0.216 169 A C 2.016 179.633 177.584 0.055 0.000 1.176 169 A CA 0.895 52.980 52.037 0.079 0.000 0.628 169 A CB -0.465 18.626 19.000 0.152 0.000 0.816 169 A HN 0.373 nan 8.150 nan 0.000 0.444 170 I N 0.218 120.843 120.570 0.091 0.000 2.163 170 I HA -0.185 3.986 4.170 0.001 0.000 0.240 170 I C 2.381 178.591 176.117 0.155 0.000 1.081 170 I CA 1.389 62.759 61.300 0.117 0.000 1.353 170 I CB -1.705 36.347 38.000 0.087 0.000 1.054 170 I HN 0.445 nan 8.210 nan 0.000 0.407 171 E N 0.959 121.218 120.200 0.098 0.000 2.049 171 E HA -0.233 4.118 4.350 0.001 0.000 0.198 171 E C 2.284 178.919 176.600 0.059 0.000 1.007 171 E CA 2.285 58.728 56.400 0.073 0.000 0.809 171 E CB -0.065 29.659 29.700 0.041 0.000 0.749 171 E HN 0.561 nan 8.360 nan 0.000 0.450 172 S N -0.147 115.578 115.700 0.042 0.000 2.383 172 S HA -0.181 4.290 4.470 0.001 0.000 0.227 172 S C 2.012 176.604 174.600 -0.014 0.000 1.026 172 S CA 0.822 59.031 58.200 0.015 0.000 0.981 172 S CB -0.543 62.667 63.200 0.017 0.000 0.818 172 S HN 0.322 nan 8.310 nan 0.000 0.472 173 Y N 1.090 121.273 120.300 -0.196 0.000 2.220 173 Y HA 0.134 4.683 4.550 -0.000 0.000 0.291 173 Y C 1.501 177.140 175.900 -0.436 0.000 1.129 173 Y CA 1.323 59.184 58.100 -0.398 0.000 1.161 173 Y CB -0.120 37.942 38.460 -0.664 0.000 0.997 173 Y HN 0.277 nan 8.280 nan 0.000 0.522 174 F N -1.331 118.690 119.950 0.118 0.000 2.717 174 F HA 0.328 4.857 4.527 0.003 0.000 0.295 174 F C 1.829 177.646 175.800 0.028 0.000 1.117 174 F CA 0.600 58.648 58.000 0.080 0.000 1.361 174 F CB 0.060 39.139 39.000 0.132 0.000 1.112 174 F HN 0.016 nan 8.300 nan 0.000 0.594 175 G N 0.724 109.609 108.800 0.141 0.000 2.149 175 G HA2 0.104 4.064 3.960 0.001 0.000 0.235 175 G HA3 0.104 4.064 3.960 0.001 0.000 0.235 175 G C -0.038 174.898 174.900 0.060 0.000 1.018 175 G CA 0.005 45.149 45.100 0.073 0.000 0.728 175 G HN 0.802 nan 8.290 nan 0.000 0.508 176 A N -0.896 121.963 122.820 0.066 0.000 2.612 176 A HA 0.768 5.088 4.320 0.001 0.000 0.293 176 A C -0.304 177.275 177.584 -0.008 0.000 1.075 176 A CA -0.643 51.393 52.037 -0.002 0.000 0.680 176 A CB 1.089 20.052 19.000 -0.062 0.000 1.279 176 A HN 0.348 nan 8.150 nan 0.000 0.411 177 K N 0.560 120.930 120.400 -0.051 0.000 2.218 177 K HA 0.624 4.944 4.320 0.001 0.000 0.276 177 K C 0.128 176.677 176.600 -0.086 0.000 1.022 177 K CA 0.053 56.309 56.287 -0.052 0.000 0.946 177 K CB 1.764 34.223 32.500 -0.068 0.000 1.000 177 K HN 0.847 nan 8.250 nan 0.000 0.468 178 A N 2.288 125.078 122.820 -0.050 0.000 2.309 178 A HA 0.419 4.739 4.320 0.001 0.000 0.317 178 A C -0.870 176.709 177.584 -0.007 0.000 1.134 178 A CA -0.678 51.333 52.037 -0.043 0.000 0.866 178 A CB 0.915 19.880 19.000 -0.059 0.000 1.329 178 A HN 0.680 nan 8.150 nan 0.000 0.477 179 K N 1.226 121.656 120.400 0.050 0.000 2.334 179 K HA 0.564 4.884 4.320 0.001 0.000 0.265 179 K C -1.515 175.130 176.600 0.076 0.000 1.039 179 K CA -0.103 56.233 56.287 0.080 0.000 0.920 179 K CB 0.197 32.806 32.500 0.182 0.000 1.160 179 K HN 0.575 nan 8.250 nan 0.000 0.451 180 I N 4.120 124.733 120.570 0.073 0.000 2.330 180 I HA 0.240 4.411 4.170 0.001 0.000 0.289 180 I C -0.404 175.771 176.117 0.097 0.000 1.001 180 I CA -0.724 60.631 61.300 0.091 0.000 1.193 180 I CB 1.423 39.478 38.000 0.092 0.000 1.345 180 I HN 0.482 nan 8.210 nan 0.000 0.461 181 D N 5.608 126.079 120.400 0.119 0.000 2.350 181 D HA 0.469 5.109 4.640 0.001 0.000 0.245 181 D C -0.981 175.393 176.300 0.123 0.000 1.036 181 D CA -0.182 53.889 54.000 0.119 0.000 0.848 181 D CB 2.662 43.542 40.800 0.134 0.000 1.307 181 D HN 0.405 nan 8.370 nan 0.000 0.469 182 c N 0.438 119.101 118.600 0.105 0.000 2.719 182 c HA 0.719 5.290 4.570 0.001 0.000 0.327 182 c C 0.016 174.164 174.090 0.096 0.000 1.238 182 c CA -0.583 55.806 56.329 0.101 0.000 1.727 182 c CB 1.554 44.112 42.510 0.080 0.000 2.256 182 c HN 0.693 nan 8.230 nan 0.000 0.489 183 S N 0.420 116.175 115.700 0.093 0.000 2.647 183 S HA 0.523 4.994 4.470 0.001 0.000 0.300 183 S C -0.255 174.388 174.600 0.071 0.000 1.129 183 S CA -0.157 58.091 58.200 0.081 0.000 1.029 183 S CB 1.290 64.541 63.200 0.085 0.000 1.007 183 S HN 1.072 nan 8.310 nan 0.000 0.484 184 S N 2.604 118.339 115.700 0.058 0.000 3.549 184 S HA -0.132 4.338 4.470 0.001 0.000 0.366 184 S C 1.341 175.971 174.600 0.050 0.000 1.012 184 S CA 1.337 59.566 58.200 0.049 0.000 1.141 184 S CB -1.730 61.498 63.200 0.046 0.000 0.910 184 S HN 2.573 nan 8.310 nan 0.000 0.471 185 G N -0.752 108.080 108.800 0.053 0.000 2.155 185 G HA2 -0.300 3.660 3.960 0.001 0.000 0.257 185 G HA3 -0.300 3.660 3.960 0.001 0.000 0.257 185 G C 0.002 174.940 174.900 0.062 0.000 0.983 185 G CA 0.553 45.683 45.100 0.050 0.000 0.676 185 G HN 0.864 nan 8.290 nan 0.000 0.528 186 T N 0.424 115.027 114.554 0.082 0.000 2.855 186 T HA 0.581 4.932 4.350 0.001 0.000 0.281 186 T C 0.154 174.931 174.700 0.129 0.000 1.007 186 T CA -0.483 61.683 62.100 0.110 0.000 1.009 186 T CB 2.283 71.225 68.868 0.123 0.000 0.983 186 T HN 0.731 nan 8.240 nan 0.000 0.455 187 L N 3.131 124.442 121.223 0.146 0.000 2.453 187 L HA 0.372 4.713 4.340 0.001 0.000 0.272 187 L C 1.048 178.054 176.870 0.227 0.000 1.182 187 L CA 0.900 55.830 54.840 0.151 0.000 0.858 187 L CB 0.724 42.827 42.059 0.073 0.000 1.120 187 L HN 0.798 nan 8.230 nan 0.000 0.474 188 S N 1.002 116.834 115.700 0.220 0.000 2.818 188 S HA 0.401 4.871 4.470 0.001 0.000 0.251 188 S C -0.194 174.569 174.600 0.271 0.000 1.083 188 S CA -0.316 58.024 58.200 0.234 0.000 0.871 188 S CB 0.216 63.518 63.200 0.169 0.000 0.831 188 S HN 0.701 nan 8.310 nan 0.000 0.470 189 D N 0.415 120.972 120.400 0.262 0.000 2.602 189 D HA 0.605 5.245 4.640 0.001 0.000 0.236 189 D C -1.655 174.781 176.300 0.226 0.000 1.209 189 D CA -0.382 53.776 54.000 0.264 0.000 0.831 189 D CB 2.477 43.398 40.800 0.201 0.000 1.478 189 D HN 0.110 nan 8.370 nan 0.000 0.438 190 V N 0.229 120.243 119.914 0.167 0.000 2.623 190 V HA 0.718 4.838 4.120 0.001 0.000 0.304 190 V C -0.740 175.325 176.094 -0.049 0.000 1.054 190 V CA -0.607 61.715 62.300 0.036 0.000 0.882 190 V CB 1.686 33.440 31.823 -0.116 0.000 1.002 190 V HN 0.826 nan 8.190 nan 0.000 0.424 191 A N 5.547 128.335 122.820 -0.053 0.000 2.371 191 A HA 0.953 5.273 4.320 0.001 0.000 0.311 191 A C -1.232 176.290 177.584 -0.104 0.000 1.068 191 A CA -0.556 51.405 52.037 -0.128 0.000 0.744 191 A CB 1.360 20.288 19.000 -0.120 0.000 1.239 191 A HN 0.774 nan 8.150 nan 0.000 0.435 192 L N 2.047 123.136 121.223 -0.223 0.000 2.341 192 L HA 0.480 4.821 4.340 0.001 0.000 0.278 192 L C -1.262 175.377 176.870 -0.385 0.000 1.005 192 L CA -0.689 53.960 54.840 -0.318 0.000 0.818 192 L CB 1.480 43.221 42.059 -0.529 0.000 1.259 192 L HN 0.703 nan 8.230 nan 0.000 0.418 193 Y N 2.313 122.273 120.300 -0.567 0.000 2.334 193 Y HA 0.587 5.138 4.550 0.001 0.000 0.328 193 Y C -0.250 175.216 175.900 -0.724 0.000 1.130 193 Y CA -0.418 57.420 58.100 -0.436 0.000 1.163 193 Y CB 1.256 39.526 38.460 -0.316 0.000 1.207 193 Y HN 0.257 nan 8.280 nan 0.000 0.471 194 F N 0.433 120.274 119.950 -0.182 0.000 2.664 194 F HA 0.570 5.097 4.527 0.001 0.000 0.317 194 F C -1.223 174.346 175.800 -0.385 0.000 1.108 194 F CA -1.311 56.554 58.000 -0.226 0.000 0.957 194 F CB 1.539 40.541 39.000 0.003 0.000 1.365 194 F HN 0.206 nan 8.300 nan 0.000 0.475 195 Y N 0.111 120.516 120.300 0.176 0.000 2.570 195 Y HA 0.747 5.297 4.550 0.001 0.000 0.345 195 Y C -0.627 175.214 175.900 -0.100 0.000 1.014 195 Y CA -1.612 56.502 58.100 0.023 0.000 1.063 195 Y CB 1.877 40.349 38.460 0.020 0.000 1.272 195 Y HN 0.198 nan 8.280 nan 0.000 0.477 196 V N 2.173 122.101 119.914 0.022 0.000 2.555 196 V HA 0.556 4.676 4.120 0.001 0.000 0.302 196 V C -0.590 175.470 176.094 -0.058 0.000 1.038 196 V CA -1.137 61.051 62.300 -0.187 0.000 0.887 196 V CB 1.771 33.395 31.823 -0.331 0.000 0.991 196 V HN 0.638 nan 8.190 nan 0.000 0.434 197 R N 2.866 123.344 120.500 -0.036 0.000 2.310 197 R HA 0.641 4.982 4.340 0.001 0.000 0.324 197 R C 0.565 176.855 176.300 -0.015 0.000 0.955 197 R CA 0.849 56.945 56.100 -0.006 0.000 0.830 197 R CB 0.881 31.200 30.300 0.031 0.000 1.154 197 R HN 1.228 nan 8.270 nan 0.000 0.458 198 G N 3.044 111.829 108.800 -0.025 0.000 2.525 198 G HA2 -0.363 3.598 3.960 0.001 0.000 0.248 198 G HA3 -0.363 3.598 3.960 0.001 0.000 0.248 198 G C 0.465 175.341 174.900 -0.039 0.000 1.238 198 G CA 0.206 45.293 45.100 -0.023 0.000 0.926 198 G HN 0.671 nan 8.290 nan 0.000 0.574 199 R N 0.700 121.183 120.500 -0.028 0.000 2.073 199 R HA -0.039 4.301 4.340 0.001 0.000 0.234 199 R C 1.154 177.426 176.300 -0.048 0.000 1.134 199 R CA 2.458 58.531 56.100 -0.044 0.000 0.952 199 R CB -0.243 30.045 30.300 -0.021 0.000 0.850 199 R HN 0.743 nan 8.270 nan 0.000 0.433 200 D N -2.033 118.373 120.400 0.011 0.000 3.120 200 D HA 0.042 4.682 4.640 0.001 0.000 0.331 200 D C -1.145 175.269 176.300 0.189 0.000 1.595 200 D CA -0.332 53.720 54.000 0.087 0.000 0.771 200 D CB 0.049 40.963 40.800 0.189 0.000 1.274 200 D HN -0.168 nan 8.370 nan 0.000 0.503 201 T N 1.135 115.745 114.554 0.094 0.000 2.733 201 T HA 0.280 4.630 4.350 0.001 0.000 0.294 201 T C -0.642 174.145 174.700 0.145 0.000 0.956 201 T CA -0.174 62.019 62.100 0.155 0.000 0.987 201 T CB 0.258 69.184 68.868 0.097 0.000 0.920 201 T HN -0.016 nan 8.240 nan 0.000 0.470 202 Y N 2.046 122.353 120.300 0.012 0.000 2.304 202 Y HA 0.446 4.997 4.550 0.001 0.000 0.328 202 Y C 0.310 176.345 175.900 0.225 0.000 1.123 202 Y CA -0.953 57.156 58.100 0.015 0.000 1.218 202 Y CB 0.840 39.049 38.460 -0.419 0.000 1.207 202 Y HN 0.268 nan 8.280 nan 0.000 0.495 203 V N 6.023 126.178 119.914 0.402 0.000 2.378 203 V HA 0.295 4.415 4.120 0.001 0.000 0.288 203 V C 0.048 176.344 176.094 0.337 0.000 1.016 203 V CA -1.146 61.364 62.300 0.350 0.000 0.840 203 V CB 1.578 33.548 31.823 0.245 0.000 0.994 203 V HN 0.708 nan 8.190 nan 0.000 0.431 204 I N 4.295 124.981 120.570 0.193 0.000 2.779 204 I HA 0.422 4.593 4.170 0.001 0.000 0.285 204 I C 0.423 176.426 176.117 -0.190 0.000 1.134 204 I CA 0.993 62.125 61.300 -0.279 0.000 1.398 204 I CB 1.442 39.245 38.000 -0.329 0.000 1.404 204 I HN 0.760 nan 8.210 nan 0.000 0.587 205 T N 4.537 118.901 114.554 -0.317 0.000 2.821 205 T HA 0.216 4.566 4.350 0.001 0.000 0.306 205 T C -1.368 173.194 174.700 -0.230 0.000 1.313 205 T CA -0.759 61.221 62.100 -0.200 0.000 1.012 205 T CB 1.033 69.735 68.868 -0.277 0.000 1.298 205 T HN 0.598 nan 8.240 nan 0.000 0.502 206 D N 2.236 122.532 120.400 -0.172 0.000 2.458 206 D HA 0.355 4.996 4.640 0.001 0.000 0.243 206 D C 0.460 176.541 176.300 -0.366 0.000 1.146 206 D CA 0.184 54.061 54.000 -0.204 0.000 0.877 206 D CB 1.090 41.808 40.800 -0.136 0.000 1.176 206 D HN 0.757 nan 8.370 nan 0.000 0.461 207 A N 2.529 125.075 122.820 -0.456 0.000 2.531 207 A HA -0.005 4.315 4.320 0.001 0.000 0.236 207 A C 0.872 177.994 177.584 -0.770 0.000 1.062 207 A CA -0.199 51.253 52.037 -0.976 0.000 0.760 207 A CB 0.270 18.960 19.000 -0.516 0.000 0.995 207 A HN 0.494 nan 8.150 nan 0.000 0.501 208 L N 1.663 122.273 121.223 -1.023 0.000 2.660 208 L HA 0.241 4.581 4.340 0.001 0.000 0.238 208 L C 0.896 177.629 176.870 -0.229 0.000 1.161 208 L CA 1.399 55.984 54.840 -0.425 0.000 0.937 208 L CB -1.124 40.773 42.059 -0.270 0.000 1.122 208 L HN 0.699 nan 8.230 nan 0.000 0.435 209 S N -2.666 112.901 115.700 -0.222 0.000 2.606 209 S HA 0.167 4.638 4.470 0.001 0.000 0.290 209 S C 0.871 175.433 174.600 -0.062 0.000 1.103 209 S CA 0.017 58.169 58.200 -0.081 0.000 0.870 209 S CB 0.599 63.799 63.200 0.001 0.000 1.077 209 S HN 0.248 nan 8.310 nan 0.000 0.448 210 T N 1.239 115.776 114.554 -0.030 0.000 3.055 210 T HA 0.521 4.872 4.350 0.001 0.000 0.265 210 T C 1.370 176.086 174.700 0.027 0.000 1.111 210 T CA 0.873 62.968 62.100 -0.009 0.000 1.118 210 T CB -0.679 68.185 68.868 -0.007 0.000 0.909 210 T HN 2.011 nan 8.240 nan 0.000 0.501 211 G N 1.066 109.891 108.800 0.043 0.000 2.566 211 G HA2 -0.082 3.878 3.960 0.001 0.000 0.599 211 G HA3 -0.082 3.878 3.960 0.001 0.000 0.599 211 G C 0.560 175.498 174.900 0.063 0.000 1.292 211 G CA -0.005 45.135 45.100 0.068 0.000 0.922 211 G HN 0.779 nan 8.290 nan 0.000 0.514 212 S N -1.914 113.830 115.700 0.074 0.000 2.558 212 S HA 0.226 4.697 4.470 0.001 0.000 0.217 212 S C 1.134 175.769 174.600 0.058 0.000 0.975 212 S CA 0.905 59.144 58.200 0.066 0.000 0.912 212 S CB -0.175 63.070 63.200 0.075 0.000 0.776 212 S HN 1.132 nan 8.310 nan 0.000 0.526 213 c N 3.837 122.472 118.600 0.059 0.000 2.585 213 c HA 0.717 5.287 4.570 0.001 0.000 0.406 213 c C 0.830 174.942 174.090 0.036 0.000 1.312 213 c CA -0.545 55.813 56.329 0.049 0.000 1.924 213 c CB -0.611 41.928 42.510 0.048 0.000 2.578 213 c HN 0.682 nan 8.230 nan 0.000 0.580 214 S N 2.456 118.174 115.700 0.031 0.000 2.533 214 S HA 0.836 5.307 4.470 0.001 0.000 0.271 214 S C -0.287 174.325 174.600 0.019 0.000 1.143 214 S CA 0.206 58.420 58.200 0.023 0.000 0.891 214 S CB 1.355 64.569 63.200 0.023 0.000 1.105 214 S HN 2.260 nan 8.310 nan 0.000 0.468 215 G N 2.359 111.167 108.800 0.014 0.000 2.498 215 G HA2 -0.114 3.846 3.960 0.001 0.000 0.245 215 G HA3 -0.114 3.846 3.960 0.001 0.000 0.245 215 G C -1.320 173.584 174.900 0.008 0.000 1.204 215 G CA -0.028 45.078 45.100 0.009 0.000 0.933 215 G HN 0.977 nan 8.290 nan 0.000 0.574 216 D N 0.813 121.215 120.400 0.002 0.000 2.249 216 D HA 0.460 5.101 4.640 0.001 0.000 0.246 216 D C -0.002 176.301 176.300 0.005 0.000 1.114 216 D CA -0.034 53.962 54.000 -0.006 0.000 0.854 216 D CB 2.110 42.896 40.800 -0.023 0.000 1.132 216 D HN 0.371 nan 8.370 nan 0.000 0.461 217 V N 1.963 121.884 119.914 0.013 0.000 2.513 217 V HA 0.196 4.316 4.120 0.001 0.000 0.299 217 V C 0.254 176.376 176.094 0.047 0.000 1.035 217 V CA -0.841 61.479 62.300 0.033 0.000 0.889 217 V CB 2.107 33.946 31.823 0.026 0.000 0.988 217 V HN 0.495 nan 8.190 nan 0.000 0.440 218 E N 3.097 123.337 120.200 0.066 0.000 2.197 218 E HA 0.280 4.631 4.350 0.001 0.000 0.281 218 E C -1.726 174.989 176.600 0.192 0.000 0.995 218 E CA -0.596 55.859 56.400 0.091 0.000 0.808 218 E CB 1.010 30.754 29.700 0.073 0.000 1.093 218 E HN 0.607 nan 8.360 nan 0.000 0.394 219 Y N 7.719 128.051 120.300 0.054 0.000 2.712 219 Y HA 0.376 4.926 4.550 0.000 0.000 0.328 219 Y C -2.606 173.338 175.900 0.073 0.000 0.995 219 Y CA -3.261 54.842 58.100 0.005 0.000 1.283 219 Y CB 0.612 39.068 38.460 -0.007 0.000 1.092 219 Y HN 0.456 nan 8.280 nan 0.000 0.519 220 P HA 0.180 nan 4.420 nan 0.000 0.277 220 P C -0.336 177.151 177.300 0.312 0.000 1.271 220 P CA -0.159 63.083 63.100 0.236 0.000 0.795 220 P CB 1.364 33.211 31.700 0.245 0.000 1.101 221 T N -2.059 112.611 114.554 0.193 0.000 2.882 221 T HA 0.341 4.692 4.350 0.001 0.000 0.287 221 T C 0.348 175.148 174.700 0.167 0.000 1.014 221 T CA -0.532 61.683 62.100 0.191 0.000 1.049 221 T CB 0.688 69.604 68.868 0.080 0.000 1.001 221 T HN 0.250 nan 8.240 nan 0.000 0.525 222 K N 0.000 120.435 120.400 0.058 0.000 2.780 222 K HA 0.000 4.320 4.320 0.001 0.000 0.191 222 K CA 0.000 56.159 56.287 -0.213 0.000 0.838 222 K CB 0.000 32.256 32.500 -0.407 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543