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 1yqq_1_C DATA FIRST_RESID 5 DATA SEQUENCE QFSHNPLFCI DIIKTYKPDF TPRVAFILGS GLGALADQIE NAVAISYEKL DATA SEQUENCE PGFPVSTVHG HAGELVLGHL QGVPVVCMKG RGHFYEGRGM TIMTDAIRTF DATA SEQUENCE KLLGCELLFC TNAAGSLRPE VGAGSLVALK DHINTMPGTP MVGLNDDRFG DATA SEQUENCE ERFFSLANAY DAEYRALLQK VAKEEGFPLT EGVFVSYPGP NFETAAEIRM DATA SEQUENCE MQIIGGDVVG MSVVPEVISA RHCDLKVVAV SAITNMAEGL SDVKLSHAQT DATA SEQUENCE LAAAELSKQN FINLICGFLR KIA 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.582 176.000 -0.696 0.000 1.003 5 Q CA 0.000 55.460 55.803 -0.571 0.000 1.022 5 Q CB 0.000 28.613 28.738 -0.208 0.000 1.108 6 F N 0.613 120.561 119.950 -0.003 0.000 2.497 6 F HA 0.537 5.064 4.527 -0.001 0.000 0.331 6 F C 1.004 176.729 175.800 -0.125 0.000 1.060 6 F CA -0.928 57.028 58.000 -0.074 0.000 0.989 6 F CB 1.746 40.677 39.000 -0.115 0.000 1.245 6 F HN 0.438 nan 8.300 nan 0.000 0.486 7 S N 0.373 116.105 115.700 0.053 0.000 2.510 7 S HA 0.107 4.577 4.470 -0.001 0.000 0.279 7 S C 0.324 174.798 174.600 -0.211 0.000 1.284 7 S CA -0.339 57.842 58.200 -0.032 0.000 1.059 7 S CB -0.017 63.158 63.200 -0.041 0.000 0.901 7 S HN 0.623 nan 8.310 nan 0.000 0.491 8 H N 4.170 123.155 119.070 -0.142 0.000 2.594 8 H HA 0.175 4.731 4.556 -0.000 0.000 0.279 8 H C 1.007 175.895 175.328 -0.733 0.000 1.042 8 H CA -0.192 55.596 56.048 -0.434 0.000 1.177 8 H CB 0.306 29.683 29.762 -0.643 0.000 1.524 8 H HN 0.581 nan 8.280 nan 0.000 0.537 9 N N 1.426 119.984 118.700 -0.236 0.000 2.094 9 N HA -0.122 4.618 4.740 -0.001 0.000 0.191 9 N C -0.961 174.545 175.510 -0.007 0.000 1.023 9 N CA 1.083 54.131 53.050 -0.004 0.000 0.857 9 N CB -1.182 37.354 38.487 0.082 0.000 1.013 9 N HN 0.376 nan 8.380 nan 0.000 0.426 10 P HA -0.032 nan 4.420 nan 0.000 0.217 10 P C 1.471 178.806 177.300 0.060 0.000 1.150 10 P CA 0.640 63.745 63.100 0.010 0.000 0.832 10 P CB 0.083 31.765 31.700 -0.030 0.000 0.787 11 L N -1.989 119.226 121.223 -0.013 0.000 2.083 11 L HA -0.119 4.221 4.340 -0.001 0.000 0.209 11 L C 2.305 179.238 176.870 0.105 0.000 1.083 11 L CA 1.809 56.657 54.840 0.013 0.000 0.752 11 L CB -1.544 40.489 42.059 -0.043 0.000 0.899 11 L HN -0.036 nan 8.230 nan 0.000 0.433 12 F N -2.121 117.909 119.950 0.132 0.000 2.186 12 F HA -0.239 4.288 4.527 -0.001 0.000 0.299 12 F C 2.561 178.422 175.800 0.101 0.000 1.090 12 F CA 0.509 58.573 58.000 0.106 0.000 1.307 12 F CB -0.712 38.348 39.000 0.099 0.000 1.019 12 F HN 0.103 nan 8.300 nan 0.000 0.489 13 C N 0.206 119.679 119.300 0.288 0.000 2.440 13 C HA -0.143 4.317 4.460 -0.001 0.000 0.278 13 C C 2.742 177.839 174.990 0.179 0.000 1.295 13 C CA 0.079 59.223 59.018 0.209 0.000 1.738 13 C CB -0.926 26.941 27.740 0.211 0.000 1.987 13 C HN 0.370 nan 8.230 nan 0.000 0.492 14 I N 1.511 122.185 120.570 0.173 0.000 2.091 14 I HA -0.189 3.981 4.170 -0.001 0.000 0.239 14 I C 2.197 178.406 176.117 0.153 0.000 1.061 14 I CA 1.923 63.316 61.300 0.156 0.000 1.317 14 I CB -1.534 36.547 38.000 0.135 0.000 1.031 14 I HN 0.339 nan 8.210 nan 0.000 0.401 15 D N 0.554 121.050 120.400 0.160 0.000 2.144 15 D HA -0.132 4.508 4.640 -0.001 0.000 0.199 15 D C 2.356 178.741 176.300 0.141 0.000 0.984 15 D CA 1.062 55.147 54.000 0.142 0.000 0.834 15 D CB -0.144 40.745 40.800 0.149 0.000 0.955 15 D HN 0.346 nan 8.370 nan 0.000 0.465 16 I N 0.504 121.172 120.570 0.164 0.000 2.315 16 I HA -0.209 3.961 4.170 -0.001 0.000 0.248 16 I C 2.277 178.535 176.117 0.236 0.000 1.117 16 I CA 0.650 62.060 61.300 0.184 0.000 1.404 16 I CB -0.056 38.044 38.000 0.166 0.000 1.071 16 I HN -0.047 nan 8.210 nan 0.000 0.419 17 I N 0.511 121.193 120.570 0.186 0.000 2.394 17 I HA -0.250 3.920 4.170 -0.001 0.000 0.251 17 I C 2.354 178.580 176.117 0.183 0.000 1.136 17 I CA 1.216 62.628 61.300 0.188 0.000 1.425 17 I CB -0.295 37.799 38.000 0.156 0.000 1.079 17 I HN 0.124 nan 8.210 nan 0.000 0.425 18 K N 0.084 120.573 120.400 0.149 0.000 2.211 18 K HA -0.144 4.175 4.320 -0.001 0.000 0.204 18 K C 2.059 178.703 176.600 0.074 0.000 1.047 18 K CA 1.594 57.950 56.287 0.115 0.000 0.935 18 K CB -0.256 32.301 32.500 0.095 0.000 0.728 18 K HN 0.306 nan 8.250 nan 0.000 0.452 19 T N 0.119 114.707 114.554 0.057 0.000 2.777 19 T HA -0.119 4.231 4.350 -0.001 0.000 0.266 19 T C 1.367 175.966 174.700 -0.170 0.000 1.040 19 T CA 1.290 63.340 62.100 -0.083 0.000 1.141 19 T CB -0.176 68.592 68.868 -0.167 0.000 0.868 19 T HN 0.236 nan 8.240 nan 0.000 0.444 20 Y N 0.380 120.677 120.300 -0.006 0.000 2.490 20 Y HA 0.350 4.899 4.550 -0.001 0.000 0.285 20 Y C 1.083 176.951 175.900 -0.053 0.000 1.117 20 Y CA 0.216 58.298 58.100 -0.030 0.000 1.262 20 Y CB 0.433 38.869 38.460 -0.040 0.000 1.043 20 Y HN -0.071 nan 8.280 nan 0.000 0.553 21 K N 1.102 121.557 120.400 0.092 0.000 2.950 21 K HA 0.261 4.580 4.320 -0.001 0.000 0.199 21 K C -3.157 173.488 176.600 0.074 0.000 1.144 21 K CA -2.174 54.110 56.287 -0.005 0.000 0.983 21 K CB 0.693 33.099 32.500 -0.156 0.000 1.187 21 K HN -0.189 nan 8.250 nan 0.000 0.595 22 P HA 0.141 nan 4.420 nan 0.000 0.274 22 P C -0.853 176.537 177.300 0.151 0.000 1.231 22 P CA 0.240 63.401 63.100 0.100 0.000 0.790 22 P CB 0.527 32.261 31.700 0.057 0.000 0.951 23 D N -0.549 119.938 120.400 0.144 0.000 2.697 23 D HA -0.240 4.400 4.640 -0.001 0.000 0.235 23 D C -0.750 175.692 176.300 0.238 0.000 1.167 23 D CA 1.165 55.255 54.000 0.149 0.000 0.656 23 D CB -1.419 39.449 40.800 0.114 0.000 1.025 23 D HN 0.360 nan 8.370 nan 0.000 0.419 24 F N 0.538 120.523 119.950 0.058 0.000 2.536 24 F HA 0.316 4.843 4.527 -0.001 0.000 0.322 24 F C -0.507 175.321 175.800 0.047 0.000 1.144 24 F CA -0.402 57.630 58.000 0.054 0.000 0.924 24 F CB 1.776 40.803 39.000 0.045 0.000 1.181 24 F HN -0.240 nan 8.300 nan 0.000 0.438 25 T N 7.619 121.899 114.554 -0.455 0.000 3.060 25 T HA 0.319 4.668 4.350 -0.001 0.000 0.367 25 T C -2.735 171.636 174.700 -0.547 0.000 1.229 25 T CA -1.186 60.711 62.100 -0.338 0.000 1.104 25 T CB 0.795 69.576 68.868 -0.145 0.000 1.083 25 T HN 0.324 nan 8.240 nan 0.000 0.524 26 P HA 0.283 nan 4.420 nan 0.000 0.271 26 P C 0.374 177.560 177.300 -0.191 0.000 1.218 26 P CA -0.419 62.415 63.100 -0.442 0.000 0.780 26 P CB 1.652 33.255 31.700 -0.162 0.000 0.901 27 R N 0.887 121.307 120.500 -0.134 0.000 2.167 27 R HA 0.201 4.541 4.340 -0.001 0.000 0.201 27 R C 0.048 176.310 176.300 -0.062 0.000 1.024 27 R CA 0.456 56.514 56.100 -0.071 0.000 1.053 27 R CB 0.399 30.673 30.300 -0.044 0.000 0.987 27 R HN 0.330 nan 8.270 nan 0.000 0.493 28 V N 1.177 121.059 119.914 -0.053 0.000 2.495 28 V HA 0.519 4.638 4.120 -0.001 0.000 0.298 28 V C -0.553 175.432 176.094 -0.180 0.000 1.031 28 V CA -0.978 61.252 62.300 -0.117 0.000 0.871 28 V CB 1.594 33.392 31.823 -0.042 0.000 0.988 28 V HN 0.154 nan 8.190 nan 0.000 0.432 29 A N 4.839 127.423 122.820 -0.392 0.000 2.271 29 A HA 0.877 5.196 4.320 -0.001 0.000 0.317 29 A C -1.058 176.174 177.584 -0.587 0.000 1.245 29 A CA -0.268 51.391 52.037 -0.630 0.000 0.857 29 A CB 0.363 18.611 19.000 -1.253 0.000 1.175 29 A HN 0.601 nan 8.150 nan 0.000 0.512 30 F N 1.334 121.104 119.950 -0.300 0.000 2.458 30 F HA 0.603 5.130 4.527 -0.001 0.000 0.330 30 F C 0.260 176.034 175.800 -0.044 0.000 1.082 30 F CA -0.525 57.396 58.000 -0.131 0.000 0.995 30 F CB 1.964 40.877 39.000 -0.145 0.000 1.170 30 F HN 0.344 nan 8.300 nan 0.000 0.478 31 I N 4.490 125.187 120.570 0.212 0.000 2.420 31 I HA 0.260 4.429 4.170 -0.001 0.000 0.282 31 I C -1.096 175.114 176.117 0.155 0.000 1.019 31 I CA -0.401 61.020 61.300 0.203 0.000 1.130 31 I CB 1.101 39.206 38.000 0.175 0.000 1.262 31 I HN 0.299 nan 8.210 nan 0.000 0.454 32 L N 6.192 127.476 121.223 0.101 0.000 2.261 32 L HA 0.446 4.786 4.340 -0.001 0.000 0.289 32 L C 1.155 178.006 176.870 -0.031 0.000 1.059 32 L CA -0.285 54.547 54.840 -0.012 0.000 0.816 32 L CB 0.785 42.796 42.059 -0.081 0.000 1.191 32 L HN 0.629 nan 8.230 nan 0.000 0.431 33 G N 2.248 111.044 108.800 -0.005 0.000 2.468 33 G HA2 0.088 4.047 3.960 -0.001 0.000 0.264 33 G HA3 0.088 4.047 3.960 -0.001 0.000 0.264 33 G C -0.028 174.791 174.900 -0.135 0.000 1.460 33 G CA -0.537 44.579 45.100 0.026 0.000 1.060 33 G HN 0.586 nan 8.290 nan 0.000 0.543 34 S N -0.374 115.335 115.700 0.016 0.000 2.515 34 S HA 0.392 4.862 4.470 -0.001 0.000 0.285 34 S C 1.356 175.954 174.600 -0.004 0.000 1.265 34 S CA 0.683 58.903 58.200 0.032 0.000 1.079 34 S CB 0.530 63.871 63.200 0.234 0.000 0.877 34 S HN 1.895 nan 8.310 nan 0.000 0.493 35 G N 2.523 111.297 108.800 -0.043 0.000 2.336 35 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.233 35 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.233 35 G C 0.543 175.400 174.900 -0.072 0.000 1.053 35 G CA 0.075 45.149 45.100 -0.044 0.000 0.625 35 G HN 0.616 nan 8.290 nan 0.000 0.511 36 L N 2.296 123.455 121.223 -0.107 0.000 2.693 36 L HA 0.285 4.625 4.340 -0.001 0.000 0.242 36 L C 2.666 179.432 176.870 -0.172 0.000 1.157 36 L CA 0.555 55.290 54.840 -0.176 0.000 0.929 36 L CB -0.490 41.395 42.059 -0.289 0.000 1.103 36 L HN 0.369 nan 8.230 nan 0.000 0.430 37 G N 0.301 109.025 108.800 -0.128 0.000 2.418 37 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.217 37 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.217 37 G C 1.807 176.634 174.900 -0.120 0.000 1.158 37 G CA 0.763 45.793 45.100 -0.117 0.000 0.771 37 G HN 0.481 nan 8.290 nan 0.000 0.545 38 A N 0.463 123.219 122.820 -0.107 0.000 2.023 38 A HA -0.154 4.165 4.320 -0.001 0.000 0.223 38 A C 2.327 179.840 177.584 -0.119 0.000 1.180 38 A CA 1.970 53.949 52.037 -0.097 0.000 0.659 38 A CB -0.419 18.533 19.000 -0.080 0.000 0.817 38 A HN 0.533 nan 8.150 nan 0.000 0.466 39 L N -0.467 120.659 121.223 -0.163 0.000 2.046 39 L HA -0.011 4.329 4.340 -0.001 0.000 0.208 39 L C 2.612 179.365 176.870 -0.194 0.000 1.077 39 L CA 2.196 56.915 54.840 -0.201 0.000 0.747 39 L CB -0.900 40.980 42.059 -0.299 0.000 0.896 39 L HN 0.336 nan 8.230 nan 0.000 0.432 40 A N -1.030 121.681 122.820 -0.182 0.000 2.131 40 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 40 A C 1.861 179.377 177.584 -0.112 0.000 1.158 40 A CA 1.666 53.612 52.037 -0.152 0.000 0.665 40 A CB -0.782 18.144 19.000 -0.123 0.000 0.795 40 A HN 0.581 nan 8.150 nan 0.000 0.460 41 D N -0.430 119.910 120.400 -0.100 0.000 2.264 41 D HA -0.099 4.541 4.640 -0.001 0.000 0.208 41 D C 1.399 177.660 176.300 -0.066 0.000 0.966 41 D CA 0.994 54.949 54.000 -0.075 0.000 0.864 41 D CB -0.117 40.644 40.800 -0.065 0.000 0.933 41 D HN 0.640 nan 8.370 nan 0.000 0.499 42 Q N 0.008 119.762 119.800 -0.078 0.000 2.246 42 Q HA 0.219 4.559 4.340 -0.001 0.000 0.202 42 Q C 0.246 176.214 176.000 -0.053 0.000 0.883 42 Q CA -0.181 55.586 55.803 -0.061 0.000 0.952 42 Q CB 0.844 29.543 28.738 -0.064 0.000 1.078 42 Q HN 0.248 nan 8.270 nan 0.000 0.493 43 I N 1.584 122.118 120.570 -0.060 0.000 2.496 43 I HA -0.003 4.166 4.170 -0.001 0.000 0.285 43 I C 0.493 176.609 176.117 -0.002 0.000 1.080 43 I CA -0.032 61.246 61.300 -0.038 0.000 1.404 43 I CB 0.805 38.770 38.000 -0.057 0.000 1.403 43 I HN 0.063 nan 8.210 nan 0.000 0.539 44 E N 5.700 125.929 120.200 0.048 0.000 2.324 44 E HA 0.051 4.401 4.350 -0.001 0.000 0.271 44 E C -0.350 176.297 176.600 0.079 0.000 1.028 44 E CA 0.101 56.545 56.400 0.072 0.000 0.890 44 E CB 0.156 29.927 29.700 0.119 0.000 1.004 44 E HN 0.521 nan 8.360 nan 0.000 0.431 45 N N 1.635 120.357 118.700 0.037 0.000 2.708 45 N HA -0.233 4.507 4.740 -0.001 0.000 0.255 45 N C -1.137 174.358 175.510 -0.025 0.000 1.046 45 N CA 0.295 53.356 53.050 0.018 0.000 0.715 45 N CB -0.698 37.824 38.487 0.057 0.000 0.895 45 N HN 0.480 nan 8.380 nan 0.000 0.545 46 A N 0.240 123.040 122.820 -0.033 0.000 2.451 46 A HA 0.465 4.785 4.320 -0.001 0.000 0.266 46 A C 0.418 177.960 177.584 -0.070 0.000 1.119 46 A CA 0.006 52.007 52.037 -0.061 0.000 0.786 46 A CB 0.611 19.579 19.000 -0.052 0.000 1.061 46 A HN 0.193 nan 8.150 nan 0.000 0.503 47 V N 2.643 122.497 119.914 -0.099 0.000 2.444 47 V HA 0.602 4.722 4.120 -0.001 0.000 0.294 47 V C 0.438 176.474 176.094 -0.097 0.000 1.022 47 V CA -0.248 62.003 62.300 -0.082 0.000 0.850 47 V CB 1.381 33.153 31.823 -0.084 0.000 0.992 47 V HN 1.123 nan 8.190 nan 0.000 0.426 48 A N 6.744 129.507 122.820 -0.095 0.000 2.276 48 A HA 0.879 5.199 4.320 -0.001 0.000 0.316 48 A C -0.615 176.848 177.584 -0.201 0.000 1.229 48 A CA -0.427 51.532 52.037 -0.131 0.000 0.851 48 A CB 0.437 19.369 19.000 -0.114 0.000 1.165 48 A HN 0.783 nan 8.150 nan 0.000 0.513 49 I N 2.215 122.635 120.570 -0.250 0.000 2.410 49 I HA 0.221 4.391 4.170 -0.001 0.000 0.286 49 I C 0.633 176.582 176.117 -0.281 0.000 1.009 49 I CA -0.455 60.623 61.300 -0.369 0.000 1.111 49 I CB 1.901 39.632 38.000 -0.449 0.000 1.262 49 I HN 0.629 nan 8.210 nan 0.000 0.443 50 S N 4.256 119.807 115.700 -0.248 0.000 2.560 50 S HA 0.058 4.528 4.470 -0.001 0.000 0.284 50 S C 1.036 175.580 174.600 -0.093 0.000 1.327 50 S CA 0.070 58.154 58.200 -0.194 0.000 1.055 50 S CB 0.373 63.494 63.200 -0.131 0.000 0.868 50 S HN 0.425 nan 8.310 nan 0.000 0.506 51 Y N 2.300 122.536 120.300 -0.108 0.000 2.403 51 Y HA -0.040 4.509 4.550 -0.001 0.000 0.291 51 Y C 2.168 178.042 175.900 -0.043 0.000 1.143 51 Y CA 0.973 59.022 58.100 -0.085 0.000 1.257 51 Y CB -0.748 37.750 38.460 0.064 0.000 0.984 51 Y HN 0.765 nan 8.280 nan 0.000 0.550 52 E N -0.049 120.213 120.200 0.104 0.000 2.401 52 E HA -0.160 4.189 4.350 -0.001 0.000 0.199 52 E C 1.411 178.029 176.600 0.030 0.000 1.023 52 E CA 0.802 57.240 56.400 0.063 0.000 0.859 52 E CB -0.104 29.616 29.700 0.034 0.000 0.780 52 E HN 0.449 nan 8.360 nan 0.000 0.523 53 K N 0.148 120.543 120.400 -0.008 0.000 2.358 53 K HA 0.188 4.507 4.320 -0.001 0.000 0.197 53 K C -0.061 176.527 176.600 -0.019 0.000 1.025 53 K CA 0.037 56.310 56.287 -0.025 0.000 1.104 53 K CB 0.640 33.087 32.500 -0.088 0.000 0.855 53 K HN -0.015 nan 8.250 nan 0.000 0.531 54 L N 3.254 124.466 121.223 -0.019 0.000 2.324 54 L HA 0.331 4.670 4.340 -0.001 0.000 0.274 54 L C -2.425 174.525 176.870 0.134 0.000 1.012 54 L CA -2.328 52.508 54.840 -0.008 0.000 0.859 54 L CB 1.136 43.009 42.059 -0.311 0.000 1.224 54 L HN -0.174 nan 8.230 nan 0.000 0.429 55 P HA -0.007 nan 4.420 nan 0.000 0.262 55 P C 0.946 178.361 177.300 0.192 0.000 1.182 55 P CA 0.990 64.200 63.100 0.183 0.000 0.761 55 P CB 1.076 32.927 31.700 0.253 0.000 0.795 56 G N 2.144 111.014 108.800 0.116 0.000 2.241 56 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.244 56 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.244 56 G C -0.007 174.853 174.900 -0.067 0.000 0.998 56 G CA -0.456 44.653 45.100 0.014 0.000 0.621 56 G HN 0.426 nan 8.290 nan 0.000 0.519 57 F N 1.936 121.782 119.950 -0.174 0.000 2.459 57 F HA 0.482 5.008 4.527 -0.000 0.000 0.346 57 F C -1.447 174.175 175.800 -0.297 0.000 1.128 57 F CA -1.562 56.231 58.000 -0.345 0.000 1.268 57 F CB 0.906 39.637 39.000 -0.448 0.000 1.161 57 F HN -0.184 nan 8.300 nan 0.000 0.583 58 P HA -0.019 nan 4.420 nan 0.000 0.238 58 P C -0.522 176.870 177.300 0.152 0.000 1.679 58 P CA 0.119 63.156 63.100 -0.106 0.000 1.080 58 P CB -0.411 31.193 31.700 -0.160 0.000 1.961 59 V N 1.669 121.696 119.914 0.189 0.000 2.539 59 V HA -0.127 3.992 4.120 -0.001 0.000 0.294 59 V C 1.319 177.538 176.094 0.209 0.000 0.994 59 V CA 0.749 63.205 62.300 0.260 0.000 1.169 59 V CB -0.444 31.465 31.823 0.143 0.000 0.898 59 V HN 0.415 nan 8.190 nan 0.000 0.471 60 S N 4.407 120.266 115.700 0.264 0.000 2.559 60 S HA 0.116 4.586 4.470 -0.001 0.000 0.282 60 S C 1.071 175.737 174.600 0.110 0.000 1.336 60 S CA 0.458 58.779 58.200 0.201 0.000 1.037 60 S CB 0.579 63.912 63.200 0.221 0.000 0.853 60 S HN 1.163 nan 8.310 nan 0.000 0.523 61 T N -0.011 114.595 114.554 0.086 0.000 3.412 61 T HA 0.312 4.662 4.350 -0.001 0.000 0.305 61 T C -0.543 174.160 174.700 0.005 0.000 0.892 61 T CA -0.330 61.787 62.100 0.028 0.000 0.936 61 T CB -0.335 68.547 68.868 0.023 0.000 1.202 61 T HN 0.335 nan 8.240 nan 0.000 0.621 62 V N 2.420 122.368 119.914 0.058 0.000 2.604 62 V HA 0.506 4.625 4.120 -0.001 0.000 0.305 62 V C -0.445 175.781 176.094 0.220 0.000 1.043 62 V CA -1.082 61.249 62.300 0.051 0.000 0.888 62 V CB 1.461 33.269 31.823 -0.025 0.000 0.995 62 V HN 0.423 nan 8.190 nan 0.000 0.429 63 H N 2.575 121.744 119.070 0.165 0.000 2.928 63 H HA 0.379 4.934 4.556 -0.001 0.000 0.338 63 H C 1.271 176.896 175.328 0.496 0.000 1.047 63 H CA 1.425 57.644 56.048 0.285 0.000 1.435 63 H CB 1.025 30.956 29.762 0.283 0.000 1.428 63 H HN 1.018 nan 8.280 nan 0.000 0.590 64 G N 3.314 112.391 108.800 0.461 0.000 2.268 64 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.240 64 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.240 64 G C -0.165 174.810 174.900 0.125 0.000 1.010 64 G CA 0.168 45.430 45.100 0.270 0.000 0.618 64 G HN 0.731 nan 8.290 nan 0.000 0.516 65 H N 0.377 119.586 119.070 0.232 0.000 2.504 65 H HA 0.742 5.297 4.556 -0.001 0.000 0.322 65 H C 1.084 176.487 175.328 0.125 0.000 1.055 65 H CA 0.493 56.658 56.048 0.195 0.000 1.231 65 H CB 1.687 31.603 29.762 0.257 0.000 1.417 65 H HN 0.335 nan 8.280 nan 0.000 0.472 66 A N 3.045 125.919 122.820 0.089 0.000 1.831 66 A HA 0.336 4.656 4.320 -0.001 0.000 0.213 66 A C 1.627 179.160 177.584 -0.084 0.000 1.223 66 A CA 0.972 53.002 52.037 -0.011 0.000 0.604 66 A CB -0.633 18.311 19.000 -0.093 0.000 0.878 66 A HN 1.057 nan 8.150 nan 0.000 0.450 67 G N -0.955 107.660 108.800 -0.309 0.000 2.186 67 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.130 67 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.130 67 G C -0.369 173.784 174.900 -1.244 0.000 1.031 67 G CA 0.204 44.916 45.100 -0.647 0.000 0.697 67 G HN 0.567 nan 8.290 nan 0.000 0.494 68 E N -0.858 118.607 120.200 -1.225 0.000 2.288 68 E HA 0.681 5.031 4.350 -0.001 0.000 0.268 68 E C -1.145 175.165 176.600 -0.483 0.000 0.885 68 E CA -1.075 54.899 56.400 -0.709 0.000 0.767 68 E CB 2.369 31.869 29.700 -0.333 0.000 1.220 68 E HN 0.186 nan 8.360 nan 0.000 0.427 69 L N 3.364 124.486 121.223 -0.169 0.000 2.349 69 L HA 0.416 4.755 4.340 -0.001 0.000 0.278 69 L C -1.581 175.279 176.870 -0.018 0.000 0.996 69 L CA -0.659 54.233 54.840 0.086 0.000 0.825 69 L CB 1.631 43.725 42.059 0.059 0.000 1.243 69 L HN 0.265 nan 8.230 nan 0.000 0.412 70 V N 6.243 126.166 119.914 0.016 0.000 2.417 70 V HA 0.516 4.636 4.120 -0.001 0.000 0.291 70 V C -0.440 175.644 176.094 -0.017 0.000 1.024 70 V CA -0.516 61.763 62.300 -0.035 0.000 0.861 70 V CB 1.485 33.275 31.823 -0.054 0.000 0.985 70 V HN 0.542 nan 8.190 nan 0.000 0.436 71 L N 4.521 125.695 121.223 -0.082 0.000 2.329 71 L HA 1.048 5.387 4.340 -0.001 0.000 0.279 71 L C 0.641 177.340 176.870 -0.284 0.000 1.014 71 L CA 0.376 55.129 54.840 -0.145 0.000 0.814 71 L CB 1.582 43.495 42.059 -0.244 0.000 1.257 71 L HN 0.876 nan 8.230 nan 0.000 0.424 72 G N 0.134 108.803 108.800 -0.219 0.000 2.452 72 G HA2 0.221 4.180 3.960 -0.001 0.000 0.224 72 G HA3 0.221 4.180 3.960 -0.001 0.000 0.224 72 G C -1.557 173.307 174.900 -0.059 0.000 1.208 72 G CA -0.661 44.332 45.100 -0.178 0.000 0.946 72 G HN 0.474 nan 8.290 nan 0.000 0.481 73 H N -0.632 118.516 119.070 0.131 0.000 2.524 73 H HA 0.738 5.294 4.556 -0.001 0.000 0.353 73 H C -1.248 174.112 175.328 0.053 0.000 1.136 73 H CA -0.376 55.748 56.048 0.128 0.000 1.193 73 H CB 2.331 32.161 29.762 0.115 0.000 1.558 73 H HN 0.357 nan 8.280 nan 0.000 0.515 74 L N 2.819 124.134 121.223 0.153 0.000 2.436 74 L HA 0.149 4.489 4.340 -0.001 0.000 0.268 74 L C -0.185 176.734 176.870 0.082 0.000 0.974 74 L CA -0.435 54.442 54.840 0.061 0.000 0.826 74 L CB 1.658 43.697 42.059 -0.033 0.000 1.291 74 L HN 0.591 nan 8.230 nan 0.000 0.406 75 Q N 3.482 123.316 119.800 0.056 0.000 2.435 75 Q HA -0.214 4.126 4.340 -0.001 0.000 0.286 75 Q C 1.093 177.137 176.000 0.074 0.000 1.229 75 Q CA 1.324 57.160 55.803 0.056 0.000 0.884 75 Q CB -1.964 26.809 28.738 0.059 0.000 1.245 75 Q HN 1.269 nan 8.270 nan 0.000 0.488 76 G N -2.224 106.634 108.800 0.097 0.000 2.179 76 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.257 76 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.257 76 G C 0.102 175.123 174.900 0.202 0.000 1.010 76 G CA 0.292 45.456 45.100 0.105 0.000 0.736 76 G HN 0.446 nan 8.290 nan 0.000 0.513 77 V N 1.939 121.992 119.914 0.231 0.000 2.417 77 V HA 0.472 4.592 4.120 -0.001 0.000 0.291 77 V C -1.563 174.634 176.094 0.171 0.000 1.024 77 V CA -1.870 60.549 62.300 0.199 0.000 0.861 77 V CB 1.934 33.831 31.823 0.123 0.000 0.985 77 V HN 0.188 nan 8.190 nan 0.000 0.436 78 P HA 0.081 nan 4.420 nan 0.000 0.260 78 P C -0.636 176.591 177.300 -0.121 0.000 1.207 78 P CA 0.544 63.449 63.100 -0.324 0.000 0.780 78 P CB 1.084 32.506 31.700 -0.463 0.000 0.789 79 V N 5.078 125.038 119.914 0.077 0.000 2.823 79 V HA 0.431 4.551 4.120 -0.001 0.000 0.312 79 V C -0.135 176.105 176.094 0.243 0.000 1.072 79 V CA -0.938 61.459 62.300 0.162 0.000 0.937 79 V CB 2.971 34.899 31.823 0.175 0.000 1.013 79 V HN 0.339 nan 8.190 nan 0.000 0.430 80 V N 4.376 124.401 119.914 0.184 0.000 2.656 80 V HA 0.722 4.842 4.120 -0.001 0.000 0.307 80 V C -0.951 175.222 176.094 0.131 0.000 1.051 80 V CA -0.288 62.117 62.300 0.174 0.000 0.893 80 V CB 1.635 33.577 31.823 0.198 0.000 0.999 80 V HN 1.072 nan 8.190 nan 0.000 0.426 81 C N 8.108 127.498 119.300 0.150 0.000 2.446 81 C HA 0.617 5.077 4.460 -0.001 0.000 0.329 81 C C -0.262 174.864 174.990 0.226 0.000 1.166 81 C CA -0.786 58.328 59.018 0.158 0.000 1.341 81 C CB 1.009 28.772 27.740 0.038 0.000 1.970 81 C HN 0.966 nan 8.230 nan 0.000 0.452 82 M N 5.493 125.286 119.600 0.322 0.000 2.105 82 M HA 0.272 4.751 4.480 -0.001 0.000 0.350 82 M C 0.017 176.488 176.300 0.286 0.000 1.308 82 M CA 0.432 56.005 55.300 0.455 0.000 1.108 82 M CB 0.693 33.621 32.600 0.547 0.000 1.622 82 M HN 0.571 nan 8.290 nan 0.000 0.468 83 K N 3.251 123.767 120.400 0.193 0.000 2.244 83 K HA 0.530 4.850 4.320 -0.001 0.000 0.263 83 K C -0.033 176.626 176.600 0.099 0.000 1.103 83 K CA -0.336 55.977 56.287 0.044 0.000 0.966 83 K CB 0.712 33.172 32.500 -0.066 0.000 1.429 83 K HN 0.950 nan 8.250 nan 0.000 0.434 84 G N 2.280 111.183 108.800 0.171 0.000 2.742 84 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.686 84 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.686 84 G C -0.988 174.247 174.900 0.558 0.000 1.220 84 G CA -1.135 44.184 45.100 0.365 0.000 0.783 84 G HN 0.617 nan 8.290 nan 0.000 0.646 85 R N 0.224 121.114 120.500 0.650 0.000 2.922 85 R HA 0.915 5.255 4.340 -0.001 0.000 0.256 85 R C 0.367 176.608 176.300 -0.098 0.000 1.138 85 R CA -0.582 55.615 56.100 0.163 0.000 0.995 85 R CB 1.010 31.319 30.300 0.015 0.000 1.226 85 R HN 1.558 nan 8.270 nan 0.000 0.481 86 G N -0.260 108.366 108.800 -0.290 0.000 2.400 86 G HA2 0.590 4.550 3.960 -0.001 0.000 0.333 86 G HA3 0.590 4.550 3.960 -0.001 0.000 0.333 86 G C -1.415 173.145 174.900 -0.567 0.000 1.143 86 G CA -0.580 44.331 45.100 -0.315 0.000 0.914 86 G HN 0.559 nan 8.290 nan 0.000 0.480 87 H N 0.339 119.169 119.070 -0.400 0.000 2.731 87 H HA 0.351 4.906 4.556 -0.001 0.000 0.368 87 H C 0.306 175.363 175.328 -0.452 0.000 1.168 87 H CA -0.840 54.879 56.048 -0.547 0.000 1.181 87 H CB 1.966 30.938 29.762 -1.317 0.000 1.743 87 H HN 0.383 nan 8.280 nan 0.000 0.547 88 F N 1.736 121.545 119.950 -0.236 0.000 2.161 88 F HA -0.258 4.269 4.527 -0.000 0.000 0.300 88 F C 1.744 177.485 175.800 -0.099 0.000 1.089 88 F CA 1.339 59.258 58.000 -0.135 0.000 1.282 88 F CB -0.281 38.681 39.000 -0.064 0.000 1.010 88 F HN 0.706 nan 8.300 nan 0.000 0.485 89 Y N -0.012 120.270 120.300 -0.029 0.000 2.569 89 Y HA -0.031 4.519 4.550 -0.001 0.000 0.293 89 Y C 1.690 177.456 175.900 -0.223 0.000 1.144 89 Y CA 0.790 58.795 58.100 -0.160 0.000 1.321 89 Y CB -1.992 36.427 38.460 -0.069 0.000 0.982 89 Y HN 0.268 nan 8.280 nan 0.000 0.558 90 E N 0.404 120.513 120.200 -0.153 0.000 2.427 90 E HA 0.112 4.462 4.350 -0.001 0.000 0.196 90 E C 1.675 178.184 176.600 -0.152 0.000 1.028 90 E CA 0.569 56.923 56.400 -0.076 0.000 0.864 90 E CB -0.248 29.388 29.700 -0.106 0.000 0.813 90 E HN 0.741 nan 8.360 nan 0.000 0.514 91 G N 1.638 110.259 108.800 -0.297 0.000 2.159 91 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.227 91 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.227 91 G C 0.676 175.438 174.900 -0.232 0.000 0.986 91 G CA 0.004 44.933 45.100 -0.285 0.000 0.651 91 G HN 0.197 nan 8.290 nan 0.000 0.523 92 R N 0.481 120.848 120.500 -0.222 0.000 2.552 92 R HA 0.470 4.810 4.340 -0.001 0.000 0.314 92 R C 1.358 177.585 176.300 -0.122 0.000 1.041 92 R CA 0.420 56.434 56.100 -0.143 0.000 1.076 92 R CB 0.309 30.542 30.300 -0.112 0.000 1.290 92 R HN 1.405 nan 8.270 nan 0.000 0.563 93 G N 1.127 109.828 108.800 -0.166 0.000 2.782 93 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.228 93 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.228 93 G C 0.530 175.520 174.900 0.149 0.000 1.372 93 G CA -0.556 44.553 45.100 0.015 0.000 0.862 93 G HN 0.062 nan 8.290 nan 0.000 0.547 94 M N 1.159 120.900 119.600 0.235 0.000 2.630 94 M HA 0.005 4.485 4.480 -0.001 0.000 0.254 94 M C 2.572 178.886 176.300 0.024 0.000 1.092 94 M CA 2.097 57.491 55.300 0.157 0.000 1.087 94 M CB -1.331 31.312 32.600 0.071 0.000 1.453 94 M HN 0.959 nan 8.290 nan 0.000 0.509 95 T N -2.866 111.681 114.554 -0.013 0.000 3.129 95 T HA 0.108 4.457 4.350 -0.001 0.000 0.251 95 T C 1.631 176.262 174.700 -0.114 0.000 1.117 95 T CA -0.075 61.980 62.100 -0.074 0.000 1.034 95 T CB -0.581 68.241 68.868 -0.077 0.000 0.968 95 T HN 0.338 nan 8.240 nan 0.000 0.526 96 I N 0.304 120.812 120.570 -0.104 0.000 2.315 96 I HA -0.109 4.060 4.170 -0.001 0.000 0.251 96 I C 1.535 177.521 176.117 -0.218 0.000 1.125 96 I CA 1.357 62.567 61.300 -0.150 0.000 1.392 96 I CB -0.005 37.907 38.000 -0.145 0.000 1.065 96 I HN 0.232 nan 8.210 nan 0.000 0.424 97 M N -0.645 118.822 119.600 -0.221 0.000 2.383 97 M HA 0.081 4.561 4.480 -0.001 0.000 0.247 97 M C 1.742 177.849 176.300 -0.322 0.000 1.117 97 M CA 0.426 55.552 55.300 -0.289 0.000 0.995 97 M CB -0.441 32.023 32.600 -0.225 0.000 1.480 97 M HN 0.124 nan 8.290 nan 0.000 0.485 98 T N 0.638 115.024 114.554 -0.281 0.000 2.770 98 T HA -0.102 4.248 4.350 -0.001 0.000 0.263 98 T C 1.334 175.797 174.700 -0.395 0.000 1.039 98 T CA 1.345 63.266 62.100 -0.298 0.000 1.142 98 T CB 0.030 68.755 68.868 -0.239 0.000 0.868 98 T HN 0.278 nan 8.240 nan 0.000 0.435 99 D N 1.279 121.444 120.400 -0.392 0.000 2.117 99 D HA 0.001 4.641 4.640 -0.001 0.000 0.197 99 D C 2.360 178.329 176.300 -0.552 0.000 0.987 99 D CA 1.182 54.934 54.000 -0.414 0.000 0.829 99 D CB -0.440 40.186 40.800 -0.291 0.000 0.961 99 D HN 0.368 nan 8.370 nan 0.000 0.460 100 A N 0.714 123.055 122.820 -0.799 0.000 1.883 100 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 100 A C 2.205 179.095 177.584 -1.156 0.000 1.186 100 A CA 1.106 52.367 52.037 -1.293 0.000 0.624 100 A CB -0.686 17.349 19.000 -1.609 0.000 0.822 100 A HN 0.129 nan 8.150 nan 0.000 0.444 101 I N -0.172 119.931 120.570 -0.780 0.000 2.226 101 I HA -0.201 3.969 4.170 -0.001 0.000 0.245 101 I C 2.537 178.451 176.117 -0.339 0.000 1.100 101 I CA 1.388 62.404 61.300 -0.474 0.000 1.374 101 I CB -0.522 37.347 38.000 -0.218 0.000 1.057 101 I HN 0.258 nan 8.210 nan 0.000 0.413 102 R N -0.804 119.446 120.500 -0.416 0.000 2.152 102 R HA -0.110 4.229 4.340 -0.001 0.000 0.232 102 R C 2.137 178.330 176.300 -0.179 0.000 1.117 102 R CA 1.662 57.523 56.100 -0.398 0.000 0.981 102 R CB -0.570 29.195 30.300 -0.891 0.000 0.870 102 R HN 0.342 nan 8.270 nan 0.000 0.451 103 T N 0.710 115.118 114.554 -0.242 0.000 2.777 103 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 103 T C 1.272 176.028 174.700 0.093 0.000 1.040 103 T CA 1.118 63.184 62.100 -0.057 0.000 1.141 103 T CB -0.180 68.672 68.868 -0.027 0.000 0.868 103 T HN 0.053 nan 8.240 nan 0.000 0.444 104 F N 1.842 121.819 119.950 0.044 0.000 2.126 104 F HA 0.020 4.547 4.527 -0.001 0.000 0.299 104 F C 2.318 178.141 175.800 0.038 0.000 1.096 104 F CA 0.671 58.703 58.000 0.052 0.000 1.255 104 F CB -0.913 38.096 39.000 0.016 0.000 0.997 104 F HN 0.055 nan 8.300 nan 0.000 0.479 105 K N 0.922 121.447 120.400 0.208 0.000 2.002 105 K HA -0.103 4.216 4.320 -0.001 0.000 0.209 105 K C 1.989 178.670 176.600 0.135 0.000 1.048 105 K CA 1.369 57.741 56.287 0.140 0.000 0.930 105 K CB -0.778 31.791 32.500 0.114 0.000 0.714 105 K HN 0.261 nan 8.250 nan 0.000 0.438 106 L N 0.432 121.748 121.223 0.156 0.000 2.191 106 L HA -0.101 4.238 4.340 -0.001 0.000 0.212 106 L C 2.158 179.099 176.870 0.118 0.000 1.103 106 L CA 0.696 55.617 54.840 0.135 0.000 0.769 106 L CB -0.274 41.879 42.059 0.157 0.000 0.908 106 L HN 0.200 nan 8.230 nan 0.000 0.438 107 L N -0.471 120.841 121.223 0.148 0.000 2.275 107 L HA -0.065 4.275 4.340 -0.001 0.000 0.215 107 L C 1.477 178.397 176.870 0.082 0.000 1.119 107 L CA 0.966 55.890 54.840 0.141 0.000 0.790 107 L CB -0.407 41.775 42.059 0.205 0.000 0.919 107 L HN 0.536 nan 8.230 nan 0.000 0.443 108 G N -1.588 107.256 108.800 0.074 0.000 2.138 108 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.193 108 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.193 108 G C 0.188 175.097 174.900 0.016 0.000 0.998 108 G CA -0.228 44.892 45.100 0.033 0.000 0.668 108 G HN 0.239 nan 8.290 nan 0.000 0.516 109 C N 1.050 120.371 119.300 0.035 0.000 2.689 109 C HA 0.461 4.921 4.460 -0.001 0.000 0.409 109 C C 1.839 176.835 174.990 0.010 0.000 1.293 109 C CA 0.615 59.634 59.018 0.002 0.000 2.136 109 C CB 0.860 28.596 27.740 -0.007 0.000 2.719 109 C HN 0.710 nan 8.230 nan 0.000 0.644 110 E N 0.682 120.881 120.200 -0.002 0.000 2.473 110 E HA 0.292 4.641 4.350 -0.001 0.000 0.204 110 E C -0.155 176.464 176.600 0.032 0.000 0.994 110 E CA 0.078 56.497 56.400 0.031 0.000 0.945 110 E CB 0.110 29.843 29.700 0.056 0.000 0.990 110 E HN 0.662 nan 8.360 nan 0.000 0.493 111 L N -1.496 119.703 121.223 -0.041 0.000 2.518 111 L HA 0.584 4.923 4.340 -0.001 0.000 0.257 111 L C -1.696 175.070 176.870 -0.174 0.000 0.980 111 L CA -1.429 53.355 54.840 -0.093 0.000 0.837 111 L CB 1.940 43.875 42.059 -0.207 0.000 1.410 111 L HN -0.040 nan 8.230 nan 0.000 0.410 112 L N 2.242 123.363 121.223 -0.169 0.000 2.307 112 L HA 0.599 4.938 4.340 -0.001 0.000 0.284 112 L C -1.525 175.198 176.870 -0.245 0.000 1.023 112 L CA -0.064 54.654 54.840 -0.204 0.000 0.810 112 L CB 1.343 43.350 42.059 -0.086 0.000 1.231 112 L HN 0.693 nan 8.230 nan 0.000 0.423 113 F N 6.193 125.833 119.950 -0.517 0.000 2.359 113 F HA 0.368 4.895 4.527 -0.000 0.000 0.369 113 F C -0.264 175.377 175.800 -0.264 0.000 1.084 113 F CA -0.761 56.931 58.000 -0.513 0.000 1.096 113 F CB 0.678 39.084 39.000 -0.989 0.000 1.335 113 F HN 0.657 nan 8.300 nan 0.000 0.457 114 C N 5.614 124.965 119.300 0.085 0.000 2.415 114 C HA 0.725 5.184 4.460 -0.001 0.000 0.369 114 C C 0.345 175.485 174.990 0.250 0.000 1.279 114 C CA 0.097 59.196 59.018 0.135 0.000 1.886 114 C CB -0.332 27.426 27.740 0.031 0.000 2.468 114 C HN 0.898 nan 8.230 nan 0.000 0.553 115 T N 4.320 119.030 114.554 0.259 0.000 2.907 115 T HA 0.773 5.123 4.350 -0.001 0.000 0.292 115 T C -0.957 173.872 174.700 0.216 0.000 1.043 115 T CA -0.601 61.684 62.100 0.309 0.000 1.003 115 T CB 1.677 70.654 68.868 0.181 0.000 1.084 115 T HN 0.998 nan 8.240 nan 0.000 0.483 116 N N 0.268 119.125 118.700 0.262 0.000 2.859 116 N HA 0.470 5.209 4.740 -0.001 0.000 0.250 116 N C -1.474 174.205 175.510 0.282 0.000 1.341 116 N CA -0.865 52.332 53.050 0.244 0.000 0.881 116 N CB 1.560 40.158 38.487 0.185 0.000 1.516 116 N HN 1.001 nan 8.380 nan 0.000 0.503 117 A N 0.202 123.195 122.820 0.287 0.000 2.316 117 A HA 0.899 5.219 4.320 -0.001 0.000 0.284 117 A C -0.122 177.635 177.584 0.288 0.000 1.115 117 A CA 0.156 52.350 52.037 0.262 0.000 0.812 117 A CB 0.384 19.526 19.000 0.236 0.000 1.064 117 A HN 1.274 nan 8.150 nan 0.000 0.489 118 A N 0.657 123.623 122.820 0.244 0.000 2.599 118 A HA 0.802 5.121 4.320 -0.001 0.000 0.290 118 A C -0.081 177.601 177.584 0.163 0.000 1.101 118 A CA -0.079 52.109 52.037 0.252 0.000 0.674 118 A CB 0.690 19.886 19.000 0.326 0.000 1.277 118 A HN 1.969 nan 8.150 nan 0.000 0.419 119 G N -0.173 108.706 108.800 0.132 0.000 2.389 119 G HA2 0.547 4.507 3.960 -0.001 0.000 0.328 119 G HA3 0.547 4.507 3.960 -0.001 0.000 0.328 119 G C -0.131 174.791 174.900 0.038 0.000 1.133 119 G CA 0.334 45.471 45.100 0.061 0.000 0.891 119 G HN 1.223 nan 8.290 nan 0.000 0.485 120 S N 0.372 116.081 115.700 0.016 0.000 2.541 120 S HA 0.387 4.857 4.470 -0.001 0.000 0.283 120 S C 0.847 175.439 174.600 -0.013 0.000 1.196 120 S CA -0.786 57.418 58.200 0.008 0.000 1.062 120 S CB 0.882 64.087 63.200 0.008 0.000 1.009 120 S HN 0.409 nan 8.310 nan 0.000 0.502 121 L N 3.888 125.101 121.223 -0.017 0.000 2.728 121 L HA 0.372 4.712 4.340 -0.001 0.000 0.238 121 L C 0.451 177.310 176.870 -0.018 0.000 1.143 121 L CA -0.007 54.817 54.840 -0.027 0.000 0.937 121 L CB 0.046 42.083 42.059 -0.038 0.000 1.225 121 L HN 0.480 nan 8.230 nan 0.000 0.507 122 R N -0.125 120.368 120.500 -0.011 0.000 2.439 122 R HA 0.301 4.640 4.340 -0.001 0.000 0.310 122 R C -1.998 174.298 176.300 -0.006 0.000 0.955 122 R CA -1.786 54.309 56.100 -0.007 0.000 0.853 122 R CB 1.487 31.786 30.300 -0.002 0.000 1.171 122 R HN -0.260 nan 8.270 nan 0.000 0.449 123 P HA -0.249 nan 4.420 nan 0.000 0.216 123 P C 0.462 177.760 177.300 -0.003 0.000 1.150 123 P CA 1.393 64.488 63.100 -0.007 0.000 0.843 123 P CB 0.260 31.956 31.700 -0.008 0.000 0.787 124 E N -0.978 119.222 120.200 -0.001 0.000 2.219 124 E HA -0.088 4.261 4.350 -0.001 0.000 0.198 124 E C 0.097 176.701 176.600 0.006 0.000 0.998 124 E CA 0.761 57.163 56.400 0.003 0.000 0.818 124 E CB -0.474 29.229 29.700 0.004 0.000 0.741 124 E HN 0.087 nan 8.360 nan 0.000 0.477 125 V N 1.450 121.367 119.914 0.005 0.000 2.349 125 V HA 0.493 4.613 4.120 -0.001 0.000 0.284 125 V C 0.336 176.433 176.094 0.005 0.000 1.014 125 V CA -0.500 61.805 62.300 0.008 0.000 0.826 125 V CB 1.313 33.142 31.823 0.011 0.000 1.009 125 V HN 0.257 nan 8.190 nan 0.000 0.431 126 G N 2.725 111.527 108.800 0.003 0.000 2.705 126 G HA2 0.696 4.655 3.960 -0.001 0.000 0.299 126 G HA3 0.696 4.655 3.960 -0.001 0.000 0.299 126 G C 0.050 174.949 174.900 -0.001 0.000 1.315 126 G CA -0.420 44.680 45.100 -0.001 0.000 1.045 126 G HN 1.016 nan 8.290 nan 0.000 0.517 127 A N -1.427 121.391 122.820 -0.004 0.000 2.566 127 A HA 0.485 4.804 4.320 -0.001 0.000 0.245 127 A C 1.533 179.113 177.584 -0.006 0.000 1.056 127 A CA 1.583 53.618 52.037 -0.004 0.000 0.757 127 A CB -0.539 18.456 19.000 -0.009 0.000 0.979 127 A HN 2.552 nan 8.150 nan 0.000 0.508 128 G N 1.718 110.514 108.800 -0.007 0.000 2.259 128 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.217 128 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.217 128 G C 0.609 175.484 174.900 -0.043 0.000 1.001 128 G CA 0.252 45.340 45.100 -0.020 0.000 0.627 128 G HN 1.225 nan 8.290 nan 0.000 0.501 129 S N 0.519 116.202 115.700 -0.030 0.000 2.600 129 S HA 0.696 5.165 4.470 -0.001 0.000 0.265 129 S C 0.171 174.723 174.600 -0.081 0.000 1.325 129 S CA 0.054 58.231 58.200 -0.039 0.000 1.002 129 S CB 1.204 64.400 63.200 -0.006 0.000 0.921 129 S HN 0.476 nan 8.310 nan 0.000 0.554 130 L N 1.556 122.714 121.223 -0.110 0.000 2.362 130 L HA 0.662 5.001 4.340 -0.001 0.000 0.271 130 L C -1.188 175.637 176.870 -0.076 0.000 1.002 130 L CA -0.801 53.924 54.840 -0.191 0.000 0.818 130 L CB 1.888 43.719 42.059 -0.380 0.000 1.298 130 L HN 0.321 nan 8.230 nan 0.000 0.420 131 V N 1.717 121.592 119.914 -0.065 0.000 2.638 131 V HA 0.594 4.714 4.120 -0.001 0.000 0.306 131 V C 0.022 176.106 176.094 -0.016 0.000 1.052 131 V CA -0.687 61.606 62.300 -0.011 0.000 0.885 131 V CB 1.863 33.699 31.823 0.021 0.000 0.999 131 V HN 0.840 nan 8.190 nan 0.000 0.424 132 A N 5.717 128.533 122.820 -0.007 0.000 2.328 132 A HA 0.758 5.078 4.320 -0.001 0.000 0.284 132 A C -0.356 177.208 177.584 -0.034 0.000 1.160 132 A CA -0.382 51.644 52.037 -0.018 0.000 0.818 132 A CB 0.215 19.213 19.000 -0.003 0.000 1.087 132 A HN 0.830 nan 8.150 nan 0.000 0.504 133 L N 2.833 124.017 121.223 -0.065 0.000 2.331 133 L HA 0.284 4.624 4.340 -0.001 0.000 0.278 133 L C 1.277 177.979 176.870 -0.280 0.000 1.106 133 L CA -0.265 54.460 54.840 -0.192 0.000 0.824 133 L CB 1.130 43.016 42.059 -0.289 0.000 1.142 133 L HN 1.029 nan 8.230 nan 0.000 0.443 134 K N -0.354 119.877 120.400 -0.280 0.000 2.355 134 K HA 0.332 4.652 4.320 -0.001 0.000 0.198 134 K C -0.222 176.238 176.600 -0.234 0.000 1.039 134 K CA -0.223 55.968 56.287 -0.159 0.000 1.075 134 K CB 0.785 33.253 32.500 -0.053 0.000 0.870 134 K HN 0.488 nan 8.250 nan 0.000 0.540 135 D N -0.125 119.964 120.400 -0.518 0.000 2.804 135 D HA 0.141 4.781 4.640 -0.001 0.000 0.309 135 D C -1.727 174.427 176.300 -0.244 0.000 1.311 135 D CA -0.560 53.245 54.000 -0.325 0.000 0.765 135 D CB 1.028 41.777 40.800 -0.084 0.000 1.293 135 D HN 0.301 nan 8.370 nan 0.000 0.434 136 H N -1.091 117.997 119.070 0.031 0.000 2.990 136 H HA 0.720 5.275 4.556 -0.001 0.000 0.343 136 H C -1.057 174.341 175.328 0.116 0.000 1.270 136 H CA -0.957 55.172 56.048 0.134 0.000 1.118 136 H CB 1.344 31.296 29.762 0.316 0.000 1.861 136 H HN 0.280 nan 8.280 nan 0.000 0.544 137 I N 2.260 123.060 120.570 0.383 0.000 2.468 137 I HA 0.112 4.282 4.170 -0.001 0.000 0.285 137 I C -0.718 175.509 176.117 0.182 0.000 1.039 137 I CA -0.654 60.791 61.300 0.241 0.000 1.074 137 I CB 1.796 39.853 38.000 0.095 0.000 1.228 137 I HN 0.511 nan 8.210 nan 0.000 0.436 138 N N 3.468 122.273 118.700 0.175 0.000 2.444 138 N HA 0.306 5.045 4.740 -0.001 0.000 0.271 138 N C 0.157 175.670 175.510 0.005 0.000 1.069 138 N CA 0.233 53.309 53.050 0.042 0.000 0.965 138 N CB 1.334 39.834 38.487 0.023 0.000 1.092 138 N HN 0.514 nan 8.380 nan 0.000 0.476 139 T N 2.308 116.844 114.554 -0.029 0.000 3.003 139 T HA 0.253 4.602 4.350 -0.001 0.000 0.261 139 T C 0.480 175.101 174.700 -0.132 0.000 1.003 139 T CA -0.095 61.979 62.100 -0.043 0.000 0.917 139 T CB 0.003 68.883 68.868 0.020 0.000 1.084 139 T HN 0.456 nan 8.240 nan 0.000 0.522 140 M N 3.116 122.596 119.600 -0.200 0.000 2.241 140 M HA 0.274 4.753 4.480 -0.001 0.000 0.335 140 M C -2.163 173.915 176.300 -0.370 0.000 1.122 140 M CA -1.812 53.243 55.300 -0.409 0.000 1.164 140 M CB 0.263 32.549 32.600 -0.523 0.000 1.459 140 M HN -0.151 nan 8.290 nan 0.000 0.461 141 P HA 0.191 nan 4.420 nan 0.000 0.276 141 P C 0.227 177.407 177.300 -0.200 0.000 1.243 141 P CA 0.427 63.375 63.100 -0.253 0.000 0.768 141 P CB 0.431 32.031 31.700 -0.167 0.000 0.856 142 G N 3.262 111.997 108.800 -0.109 0.000 2.645 142 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.246 142 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.246 142 G C -0.378 174.480 174.900 -0.069 0.000 1.322 142 G CA 0.141 45.203 45.100 -0.064 0.000 0.898 142 G HN 0.928 nan 8.290 nan 0.000 0.573 143 T N -3.364 111.170 114.554 -0.034 0.000 2.864 143 T HA 0.733 5.083 4.350 -0.001 0.000 0.299 143 T C -1.823 172.874 174.700 -0.005 0.000 1.166 143 T CA -0.366 61.723 62.100 -0.017 0.000 1.007 143 T CB 2.237 71.109 68.868 0.006 0.000 1.219 143 T HN 0.421 nan 8.240 nan 0.000 0.506 144 P HA 0.005 nan 4.420 nan 0.000 0.215 144 P C 1.176 178.447 177.300 -0.048 0.000 1.153 144 P CA 1.057 64.144 63.100 -0.022 0.000 0.853 144 P CB -0.113 31.570 31.700 -0.028 0.000 0.788 145 M N -1.486 118.095 119.600 -0.030 0.000 2.618 145 M HA 0.032 4.512 4.480 -0.001 0.000 0.240 145 M C 0.058 176.326 176.300 -0.053 0.000 1.123 145 M CA -0.241 55.004 55.300 -0.092 0.000 1.060 145 M CB -0.923 31.640 32.600 -0.061 0.000 1.535 145 M HN -0.338 nan 8.290 nan 0.000 0.507 146 V N 1.098 120.997 119.914 -0.026 0.000 2.599 146 V HA 0.459 4.579 4.120 -0.001 0.000 0.300 146 V C 1.003 177.085 176.094 -0.020 0.000 1.034 146 V CA 0.818 63.107 62.300 -0.018 0.000 1.115 146 V CB -0.361 31.457 31.823 -0.007 0.000 0.934 146 V HN 0.709 nan 8.190 nan 0.000 0.485 147 G N 3.979 112.769 108.800 -0.016 0.000 2.343 147 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.562 147 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.562 147 G C -0.923 173.982 174.900 0.009 0.000 1.269 147 G CA -0.968 44.129 45.100 -0.005 0.000 1.011 147 G HN 0.673 nan 8.290 nan 0.000 0.498 148 L N 0.702 121.950 121.223 0.042 0.000 2.485 148 L HA 0.210 4.550 4.340 -0.001 0.000 0.275 148 L C 0.991 177.951 176.870 0.150 0.000 1.207 148 L CA -0.376 54.528 54.840 0.108 0.000 0.855 148 L CB 0.498 42.651 42.059 0.158 0.000 1.114 148 L HN 0.674 nan 8.230 nan 0.000 0.485 149 N N 1.305 120.064 118.700 0.098 0.000 2.514 149 N HA 0.005 4.745 4.740 -0.001 0.000 0.277 149 N C -0.633 174.859 175.510 -0.029 0.000 1.126 149 N CA -0.298 52.773 53.050 0.034 0.000 0.978 149 N CB 0.763 39.251 38.487 0.001 0.000 1.106 149 N HN 0.403 nan 8.380 nan 0.000 0.461 150 D N 2.242 122.597 120.400 -0.075 0.000 2.441 150 D HA 0.100 4.740 4.640 -0.001 0.000 0.221 150 D C -0.131 176.062 176.300 -0.178 0.000 1.156 150 D CA -0.288 53.514 54.000 -0.330 0.000 0.896 150 D CB 0.347 41.102 40.800 -0.076 0.000 1.028 150 D HN 0.499 nan 8.370 nan 0.000 0.509 151 D N 2.633 122.858 120.400 -0.292 0.000 2.311 151 D HA -0.140 4.500 4.640 -0.001 0.000 0.212 151 D C 1.596 177.747 176.300 -0.248 0.000 0.972 151 D CA 0.606 54.485 54.000 -0.202 0.000 0.887 151 D CB 0.224 40.916 40.800 -0.180 0.000 0.915 151 D HN 0.474 nan 8.370 nan 0.000 0.497 152 R N -0.850 119.434 120.500 -0.360 0.000 2.235 152 R HA 0.000 4.340 4.340 -0.001 0.000 0.213 152 R C 1.283 177.171 176.300 -0.686 0.000 1.059 152 R CA 0.605 56.387 56.100 -0.530 0.000 0.997 152 R CB 0.035 29.908 30.300 -0.711 0.000 0.884 152 R HN 0.205 nan 8.270 nan 0.000 0.462 153 F N -1.384 118.455 119.950 -0.184 0.000 2.680 153 F HA 0.363 4.890 4.527 -0.001 0.000 0.290 153 F C 1.169 176.757 175.800 -0.354 0.000 1.114 153 F CA 0.268 58.152 58.000 -0.193 0.000 1.333 153 F CB 0.957 39.889 39.000 -0.113 0.000 1.091 153 F HN -0.014 nan 8.300 nan 0.000 0.606 154 G N -0.534 108.086 108.800 -0.300 0.000 2.430 154 G HA2 0.345 4.305 3.960 -0.001 0.000 0.300 154 G HA3 0.345 4.305 3.960 -0.001 0.000 0.300 154 G C -1.492 173.196 174.900 -0.353 0.000 1.330 154 G CA -0.875 43.847 45.100 -0.630 0.000 0.813 154 G HN -0.092 nan 8.290 nan 0.000 0.487 155 E N -0.644 119.405 120.200 -0.252 0.000 2.312 155 E HA 0.352 4.702 4.350 -0.001 0.000 0.259 155 E C 1.278 177.965 176.600 0.146 0.000 1.122 155 E CA -0.785 55.612 56.400 -0.005 0.000 0.922 155 E CB 1.799 31.531 29.700 0.052 0.000 1.109 155 E HN 0.465 nan 8.360 nan 0.000 0.442 156 R N 0.932 121.456 120.500 0.040 0.000 2.094 156 R HA -0.105 4.234 4.340 -0.001 0.000 0.239 156 R C -0.106 176.050 176.300 -0.241 0.000 1.137 156 R CA 1.704 57.687 56.100 -0.195 0.000 0.943 156 R CB -0.191 29.839 30.300 -0.450 0.000 0.850 156 R HN 0.359 nan 8.270 nan 0.000 0.433 157 F N -0.056 120.042 119.950 0.246 0.000 2.458 157 F HA 0.444 4.971 4.527 -0.000 0.000 0.330 157 F C -0.535 175.468 175.800 0.340 0.000 1.082 157 F CA -1.068 57.058 58.000 0.210 0.000 0.995 157 F CB 1.633 40.680 39.000 0.078 0.000 1.170 157 F HN 0.032 nan 8.300 nan 0.000 0.478 158 F N -0.858 119.233 119.950 0.234 0.000 2.665 158 F HA 0.603 5.130 4.527 -0.000 0.000 0.308 158 F C -0.718 175.147 175.800 0.108 0.000 1.112 158 F CA -1.244 56.840 58.000 0.140 0.000 0.972 158 F CB 1.102 40.172 39.000 0.116 0.000 1.295 158 F HN 0.384 nan 8.300 nan 0.000 0.440 159 S N 2.045 117.848 115.700 0.171 0.000 2.565 159 S HA 0.498 4.967 4.470 -0.001 0.000 0.274 159 S C 0.110 174.761 174.600 0.085 0.000 1.309 159 S CA -0.668 57.570 58.200 0.063 0.000 1.043 159 S CB 0.778 64.015 63.200 0.061 0.000 0.939 159 S HN 0.787 nan 8.310 nan 0.000 0.504 160 L N 3.165 124.396 121.223 0.014 0.000 2.769 160 L HA 0.352 4.691 4.340 -0.001 0.000 0.240 160 L C 1.012 177.890 176.870 0.012 0.000 1.163 160 L CA -0.399 54.453 54.840 0.021 0.000 0.962 160 L CB -0.445 41.595 42.059 -0.032 0.000 1.258 160 L HN 0.732 nan 8.230 nan 0.000 0.513 161 A N 0.483 123.314 122.820 0.018 0.000 2.488 161 A HA 0.086 4.406 4.320 -0.001 0.000 0.249 161 A C 1.041 178.640 177.584 0.026 0.000 1.083 161 A CA 0.198 52.245 52.037 0.017 0.000 0.768 161 A CB -0.079 18.930 19.000 0.014 0.000 1.017 161 A HN 0.558 nan 8.150 nan 0.000 0.496 162 N N 0.155 118.875 118.700 0.033 0.000 2.721 162 N HA -0.238 4.502 4.740 -0.001 0.000 0.249 162 N C 0.892 176.421 175.510 0.032 0.000 1.072 162 N CA 1.578 54.652 53.050 0.039 0.000 0.710 162 N CB -1.192 37.305 38.487 0.018 0.000 0.993 162 N HN 0.984 nan 8.380 nan 0.000 0.547 163 A N -0.824 122.015 122.820 0.030 0.000 1.902 163 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 163 A C 0.560 178.015 177.584 -0.216 0.000 1.181 163 A CA 1.285 53.271 52.037 -0.085 0.000 0.623 163 A CB -0.297 18.630 19.000 -0.121 0.000 0.818 163 A HN 0.419 nan 8.150 nan 0.000 0.443 164 Y N 1.024 121.329 120.300 0.008 0.000 2.751 164 Y HA 0.349 4.899 4.550 -0.000 0.000 0.333 164 Y C -0.039 175.871 175.900 0.015 0.000 1.122 164 Y CA -1.687 56.417 58.100 0.007 0.000 1.367 164 Y CB -0.502 37.956 38.460 -0.002 0.000 1.242 164 Y HN 0.270 nan 8.280 nan 0.000 0.505 165 D N 2.008 122.465 120.400 0.095 0.000 3.061 165 D HA -0.104 4.536 4.640 -0.001 0.000 0.226 165 D C 1.212 177.552 176.300 0.066 0.000 1.168 165 D CA 0.770 54.812 54.000 0.069 0.000 0.822 165 D CB 0.843 41.704 40.800 0.103 0.000 1.152 165 D HN 0.677 nan 8.370 nan 0.000 0.555 166 A N 4.136 126.972 122.820 0.026 0.000 1.902 166 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 166 A C 1.996 179.584 177.584 0.006 0.000 1.181 166 A CA 1.764 53.815 52.037 0.023 0.000 0.623 166 A CB -0.441 18.563 19.000 0.007 0.000 0.818 166 A HN 0.802 nan 8.150 nan 0.000 0.443 167 E N -1.109 119.051 120.200 -0.067 0.000 2.031 167 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 167 E C 1.784 178.378 176.600 -0.010 0.000 0.994 167 E CA 1.426 57.765 56.400 -0.102 0.000 0.800 167 E CB -0.322 29.231 29.700 -0.246 0.000 0.752 167 E HN 0.778 nan 8.360 nan 0.000 0.447 168 Y N 0.068 120.438 120.300 0.116 0.000 2.403 168 Y HA -0.096 4.453 4.550 -0.001 0.000 0.291 168 Y C 2.578 178.588 175.900 0.184 0.000 1.143 168 Y CA 0.656 58.895 58.100 0.232 0.000 1.257 168 Y CB 0.024 38.642 38.460 0.263 0.000 0.984 168 Y HN -0.003 nan 8.280 nan 0.000 0.550 169 R N -0.144 120.482 120.500 0.209 0.000 2.115 169 R HA -0.107 4.232 4.340 -0.001 0.000 0.226 169 R C 2.498 178.872 176.300 0.123 0.000 1.100 169 R CA 0.880 57.058 56.100 0.130 0.000 0.980 169 R CB -0.343 30.007 30.300 0.083 0.000 0.875 169 R HN 0.310 nan 8.270 nan 0.000 0.445 170 A N 0.861 123.747 122.820 0.110 0.000 1.930 170 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 170 A C 1.939 179.594 177.584 0.118 0.000 1.175 170 A CA 1.068 53.156 52.037 0.085 0.000 0.627 170 A CB -0.280 18.752 19.000 0.054 0.000 0.815 170 A HN 0.093 nan 8.150 nan 0.000 0.443 171 L N -0.943 120.391 121.223 0.185 0.000 2.083 171 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 171 L C 2.295 179.325 176.870 0.266 0.000 1.083 171 L CA 1.148 56.122 54.840 0.222 0.000 0.752 171 L CB -0.903 41.335 42.059 0.299 0.000 0.899 171 L HN 0.267 nan 8.230 nan 0.000 0.433 172 L N -1.015 120.386 121.223 0.297 0.000 2.083 172 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 172 L C 2.571 179.524 176.870 0.138 0.000 1.083 172 L CA 1.517 56.503 54.840 0.244 0.000 0.752 172 L CB -0.921 41.230 42.059 0.152 0.000 0.899 172 L HN 0.342 nan 8.230 nan 0.000 0.433 173 Q N -0.348 119.509 119.800 0.095 0.000 2.079 173 Q HA -0.181 4.158 4.340 -0.001 0.000 0.200 173 Q C 2.215 178.220 176.000 0.008 0.000 0.974 173 Q CA 1.278 57.103 55.803 0.037 0.000 0.840 173 Q CB -0.182 28.576 28.738 0.032 0.000 0.898 173 Q HN 0.511 nan 8.270 nan 0.000 0.430 174 K N 0.038 120.460 120.400 0.038 0.000 2.026 174 K HA -0.092 4.228 4.320 -0.001 0.000 0.208 174 K C 2.231 178.833 176.600 0.004 0.000 1.048 174 K CA 1.295 57.593 56.287 0.020 0.000 0.929 174 K CB -0.281 32.243 32.500 0.041 0.000 0.713 174 K HN 0.012 nan 8.250 nan 0.000 0.439 175 V N 1.723 121.669 119.914 0.054 0.000 2.287 175 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 175 V C 2.481 178.526 176.094 -0.081 0.000 1.053 175 V CA 2.094 64.428 62.300 0.057 0.000 1.027 175 V CB -0.801 31.133 31.823 0.184 0.000 0.646 175 V HN 0.381 nan 8.190 nan 0.000 0.447 176 A N -0.300 122.404 122.820 -0.194 0.000 1.892 176 A HA -0.291 4.028 4.320 -0.001 0.000 0.218 176 A C 2.265 179.501 177.584 -0.580 0.000 1.188 176 A CA 2.282 53.896 52.037 -0.704 0.000 0.631 176 A CB -0.487 18.200 19.000 -0.523 0.000 0.822 176 A HN 0.582 nan 8.150 nan 0.000 0.447 177 K N -0.303 119.933 120.400 -0.274 0.000 1.978 177 K HA -0.177 4.143 4.320 -0.001 0.000 0.214 177 K C 1.676 178.188 176.600 -0.147 0.000 1.049 177 K CA 1.658 57.839 56.287 -0.177 0.000 0.939 177 K CB -0.339 32.107 32.500 -0.090 0.000 0.721 177 K HN 0.578 nan 8.250 nan 0.000 0.441 178 E N 0.583 120.724 120.200 -0.098 0.000 2.492 178 E HA -0.191 4.159 4.350 -0.001 0.000 0.204 178 E C 0.472 177.045 176.600 -0.046 0.000 1.073 178 E CA 0.818 57.189 56.400 -0.049 0.000 0.887 178 E CB -0.011 29.682 29.700 -0.012 0.000 0.813 178 E HN 0.399 nan 8.360 nan 0.000 0.562 179 E N -1.463 118.670 120.200 -0.112 0.000 2.702 179 E HA 0.155 4.505 4.350 -0.001 0.000 0.225 179 E C 0.536 177.142 176.600 0.009 0.000 0.942 179 E CA 0.198 56.585 56.400 -0.023 0.000 1.210 179 E CB 1.570 31.315 29.700 0.075 0.000 1.143 179 E HN 0.198 nan 8.360 nan 0.000 0.544 180 G N 2.130 110.877 108.800 -0.088 0.000 2.204 180 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.244 180 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.244 180 G C -0.336 174.610 174.900 0.077 0.000 1.062 180 G CA 0.467 45.562 45.100 -0.008 0.000 0.798 180 G HN 0.261 nan 8.290 nan 0.000 0.496 181 F N -2.014 117.947 119.950 0.018 0.000 2.619 181 F HA 0.806 5.332 4.527 -0.001 0.000 0.308 181 F C -2.896 172.908 175.800 0.007 0.000 1.097 181 F CA -3.520 54.486 58.000 0.011 0.000 0.953 181 F CB 0.524 39.529 39.000 0.008 0.000 1.287 181 F HN -0.018 nan 8.300 nan 0.000 0.446 182 P HA 0.345 nan 4.420 nan 0.000 0.271 182 P C -1.166 176.265 177.300 0.219 0.000 1.216 182 P CA -0.154 63.019 63.100 0.121 0.000 0.776 182 P CB 1.154 32.913 31.700 0.099 0.000 0.881 183 L N 3.213 124.501 121.223 0.109 0.000 2.433 183 L HA 0.306 4.646 4.340 -0.001 0.000 0.256 183 L C 0.084 176.993 176.870 0.064 0.000 1.063 183 L CA -0.328 54.592 54.840 0.133 0.000 0.922 183 L CB 0.349 42.492 42.059 0.139 0.000 1.238 183 L HN 0.359 nan 8.230 nan 0.000 0.466 184 T N 1.868 116.454 114.554 0.054 0.000 2.900 184 T HA 0.272 4.622 4.350 -0.001 0.000 0.307 184 T C 0.070 174.783 174.700 0.022 0.000 1.065 184 T CA -0.032 62.087 62.100 0.031 0.000 1.105 184 T CB 0.428 69.312 68.868 0.026 0.000 0.979 184 T HN 0.654 nan 8.240 nan 0.000 0.544 185 E N 1.329 121.537 120.200 0.013 0.000 2.183 185 E HA 0.609 4.958 4.350 -0.001 0.000 0.271 185 E C -0.056 176.542 176.600 -0.003 0.000 0.919 185 E CA -1.060 55.342 56.400 0.003 0.000 0.781 185 E CB 1.886 31.587 29.700 0.001 0.000 1.140 185 E HN 0.896 nan 8.360 nan 0.000 0.402 186 G N 0.564 109.356 108.800 -0.013 0.000 2.695 186 G HA2 0.423 4.383 3.960 -0.001 0.000 0.290 186 G HA3 0.423 4.383 3.960 -0.001 0.000 0.290 186 G C -1.231 173.654 174.900 -0.025 0.000 1.410 186 G CA -0.518 44.577 45.100 -0.008 0.000 0.844 186 G HN 0.316 nan 8.290 nan 0.000 0.478 187 V N 0.975 120.884 119.914 -0.008 0.000 2.406 187 V HA 0.384 4.504 4.120 -0.001 0.000 0.272 187 V C -0.531 175.601 176.094 0.062 0.000 1.043 187 V CA -0.394 61.906 62.300 0.000 0.000 0.915 187 V CB 0.892 32.714 31.823 -0.001 0.000 0.988 187 V HN 0.564 nan 8.190 nan 0.000 0.466 188 F N 6.563 126.482 119.950 -0.051 0.000 2.404 188 F HA 0.619 5.146 4.527 -0.000 0.000 0.345 188 F C -0.022 175.814 175.800 0.060 0.000 1.110 188 F CA -0.454 57.551 58.000 0.008 0.000 1.130 188 F CB 1.519 40.523 39.000 0.006 0.000 1.129 188 F HN 0.348 nan 8.300 nan 0.000 0.500 189 V N 6.465 125.996 119.914 -0.638 0.000 2.409 189 V HA 0.591 4.711 4.120 -0.001 0.000 0.291 189 V C -0.464 175.245 176.094 -0.642 0.000 1.020 189 V CA -0.122 61.944 62.300 -0.390 0.000 0.848 189 V CB 1.065 32.779 31.823 -0.182 0.000 0.990 189 V HN 0.953 nan 8.190 nan 0.000 0.430 190 S N 5.890 121.444 115.700 -0.245 0.000 2.592 190 S HA 0.605 5.075 4.470 -0.001 0.000 0.271 190 S C -0.784 173.856 174.600 0.067 0.000 1.326 190 S CA -0.285 57.908 58.200 -0.012 0.000 1.024 190 S CB 1.032 64.317 63.200 0.141 0.000 0.921 190 S HN 1.259 nan 8.310 nan 0.000 0.527 191 Y N 2.578 122.870 120.300 -0.012 0.000 2.457 191 Y HA 0.453 5.002 4.550 -0.001 0.000 0.343 191 Y C -2.272 173.668 175.900 0.066 0.000 0.994 191 Y CA -2.152 55.949 58.100 0.001 0.000 1.031 191 Y CB 2.134 40.598 38.460 0.006 0.000 1.246 191 Y HN 0.494 nan 8.280 nan 0.000 0.449 192 P HA 0.049 nan 4.420 nan 0.000 0.215 192 P C 0.524 177.888 177.300 0.107 0.000 1.157 192 P CA 2.184 65.229 63.100 -0.092 0.000 0.863 192 P CB 0.310 31.907 31.700 -0.172 0.000 0.787 193 G N 0.729 109.458 108.800 -0.118 0.000 2.698 193 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.233 193 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.233 193 G C -1.845 173.058 174.900 0.006 0.000 1.352 193 G CA 0.199 45.332 45.100 0.055 0.000 0.879 193 G HN 0.197 nan 8.290 nan 0.000 0.567 194 P HA 0.039 nan 4.420 nan 0.000 0.241 194 P C 0.595 177.682 177.300 -0.355 0.000 1.191 194 P CA 0.766 63.622 63.100 -0.407 0.000 0.771 194 P CB -0.350 31.021 31.700 -0.549 0.000 0.929 195 N N 0.488 119.104 118.700 -0.140 0.000 2.482 195 N HA 0.016 4.755 4.740 -0.001 0.000 0.260 195 N C -0.235 175.256 175.510 -0.032 0.000 1.236 195 N CA -0.208 52.804 53.050 -0.063 0.000 0.938 195 N CB 0.490 39.016 38.487 0.065 0.000 1.128 195 N HN -0.148 nan 8.380 nan 0.000 0.448 196 F N 0.290 120.287 119.950 0.078 0.000 2.399 196 F HA 0.154 4.681 4.527 -0.001 0.000 0.313 196 F C 1.098 176.880 175.800 -0.030 0.000 1.202 196 F CA -0.344 57.674 58.000 0.030 0.000 1.192 196 F CB 0.363 39.358 39.000 -0.009 0.000 1.256 196 F HN 0.418 nan 8.300 nan 0.000 0.558 197 E N -0.355 119.810 120.200 -0.057 0.000 2.390 197 E HA 0.227 4.576 4.350 -0.001 0.000 0.261 197 E C -0.029 176.529 176.600 -0.070 0.000 1.076 197 E CA -0.305 55.908 56.400 -0.311 0.000 0.905 197 E CB 0.211 29.570 29.700 -0.568 0.000 0.984 197 E HN 0.547 nan 8.360 nan 0.000 0.427 198 T N -1.566 112.964 114.554 -0.039 0.000 2.849 198 T HA 0.431 4.780 4.350 -0.001 0.000 0.284 198 T C 1.135 175.816 174.700 -0.032 0.000 1.004 198 T CA -0.342 61.757 62.100 -0.002 0.000 1.021 198 T CB 1.337 70.220 68.868 0.024 0.000 1.013 198 T HN 0.423 nan 8.240 nan 0.000 0.527 199 A N 1.025 123.833 122.820 -0.020 0.000 1.902 199 A HA 0.191 4.510 4.320 -0.001 0.000 0.217 199 A C 2.618 180.188 177.584 -0.024 0.000 1.181 199 A CA 1.674 53.694 52.037 -0.027 0.000 0.623 199 A CB -1.512 17.476 19.000 -0.019 0.000 0.818 199 A HN 1.204 nan 8.150 nan 0.000 0.443 200 A N -0.216 122.598 122.820 -0.011 0.000 1.930 200 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 200 A C 1.898 179.477 177.584 -0.008 0.000 1.175 200 A CA 1.613 53.647 52.037 -0.006 0.000 0.627 200 A CB -0.490 18.514 19.000 0.005 0.000 0.815 200 A HN 0.636 nan 8.150 nan 0.000 0.443 201 E N -0.379 119.815 120.200 -0.011 0.000 2.110 201 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 201 E C 1.796 178.367 176.600 -0.049 0.000 0.988 201 E CA 0.930 57.323 56.400 -0.013 0.000 0.804 201 E CB -0.166 29.530 29.700 -0.008 0.000 0.745 201 E HN 0.511 nan 8.360 nan 0.000 0.458 202 I N 0.869 121.396 120.570 -0.071 0.000 2.252 202 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 202 I C 2.312 178.400 176.117 -0.047 0.000 1.102 202 I CA 1.335 62.590 61.300 -0.076 0.000 1.385 202 I CB -0.786 37.169 38.000 -0.076 0.000 1.064 202 I HN 0.080 nan 8.210 nan 0.000 0.414 203 R N -0.024 120.456 120.500 -0.033 0.000 2.096 203 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 203 R C 2.304 178.593 176.300 -0.018 0.000 1.127 203 R CA 1.275 57.361 56.100 -0.023 0.000 0.968 203 R CB -0.284 30.006 30.300 -0.016 0.000 0.861 203 R HN 0.323 nan 8.270 nan 0.000 0.440 204 M N 0.140 119.731 119.600 -0.014 0.000 2.159 204 M HA -0.197 4.282 4.480 -0.001 0.000 0.263 204 M C 1.799 178.092 176.300 -0.012 0.000 1.063 204 M CA 1.766 57.061 55.300 -0.007 0.000 1.110 204 M CB -0.045 32.557 32.600 0.004 0.000 1.374 204 M HN 0.192 nan 8.290 nan 0.000 0.411 205 M N -0.224 119.362 119.600 -0.024 0.000 2.229 205 M HA -0.205 4.274 4.480 -0.001 0.000 0.264 205 M C 2.047 178.329 176.300 -0.030 0.000 1.063 205 M CA 1.586 56.867 55.300 -0.032 0.000 1.114 205 M CB -0.325 32.239 32.600 -0.059 0.000 1.387 205 M HN 0.384 nan 8.290 nan 0.000 0.420 206 Q N 0.526 120.310 119.800 -0.028 0.000 2.016 206 Q HA -0.109 4.230 4.340 -0.001 0.000 0.200 206 Q C 2.037 178.028 176.000 -0.015 0.000 0.978 206 Q CA 1.360 57.150 55.803 -0.022 0.000 0.833 206 Q CB -0.160 28.565 28.738 -0.021 0.000 0.895 206 Q HN 0.501 nan 8.270 nan 0.000 0.427 207 I N 0.300 120.863 120.570 -0.012 0.000 2.248 207 I HA -0.294 3.876 4.170 -0.001 0.000 0.248 207 I C 1.933 178.047 176.117 -0.006 0.000 1.107 207 I CA 0.960 62.255 61.300 -0.008 0.000 1.373 207 I CB -0.115 37.881 38.000 -0.006 0.000 1.055 207 I HN 0.211 nan 8.210 nan 0.000 0.418 208 I N 0.350 120.916 120.570 -0.006 0.000 3.291 208 I HA -0.036 4.133 4.170 -0.001 0.000 0.279 208 I C 1.525 177.640 176.117 -0.003 0.000 1.294 208 I CA 0.976 62.274 61.300 -0.003 0.000 1.428 208 I CB -0.278 37.722 38.000 -0.001 0.000 1.070 208 I HN 0.386 nan 8.210 nan 0.000 0.478 209 G N -0.326 108.470 108.800 -0.008 0.000 2.138 209 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.193 209 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.193 209 G C 0.643 175.537 174.900 -0.010 0.000 0.998 209 G CA -0.229 44.867 45.100 -0.007 0.000 0.668 209 G HN 0.713 nan 8.290 nan 0.000 0.516 210 G N -0.864 107.924 108.800 -0.019 0.000 2.448 210 G HA2 0.537 4.497 3.960 -0.001 0.000 0.285 210 G HA3 0.537 4.497 3.960 -0.001 0.000 0.285 210 G C 0.286 175.169 174.900 -0.028 0.000 1.176 210 G CA 0.316 45.397 45.100 -0.030 0.000 0.852 210 G HN 0.064 nan 8.290 nan 0.000 0.530 211 D N -0.628 119.758 120.400 -0.023 0.000 2.469 211 D HA 0.098 4.738 4.640 -0.001 0.000 0.240 211 D C 0.511 176.808 176.300 -0.006 0.000 1.087 211 D CA 0.562 54.556 54.000 -0.010 0.000 0.876 211 D CB 1.294 42.096 40.800 0.003 0.000 1.160 211 D HN 0.163 nan 8.370 nan 0.000 0.497 212 V N 1.062 120.969 119.914 -0.013 0.000 2.876 212 V HA 0.507 4.627 4.120 -0.001 0.000 0.312 212 V C -0.659 175.324 176.094 -0.185 0.000 1.085 212 V CA -0.975 61.328 62.300 0.004 0.000 0.945 212 V CB 3.164 35.092 31.823 0.175 0.000 1.017 212 V HN -0.165 nan 8.190 nan 0.000 0.428 213 V N 2.188 122.000 119.914 -0.170 0.000 2.709 213 V HA 1.037 5.157 4.120 -0.001 0.000 0.308 213 V C 0.010 176.026 176.094 -0.130 0.000 1.062 213 V CA 0.670 62.779 62.300 -0.318 0.000 0.901 213 V CB 1.670 33.386 31.823 -0.178 0.000 1.003 213 V HN 1.221 nan 8.190 nan 0.000 0.425 214 G N 4.411 113.099 108.800 -0.187 0.000 2.600 214 G HA2 0.449 4.408 3.960 -0.001 0.000 0.293 214 G HA3 0.449 4.408 3.960 -0.001 0.000 0.293 214 G C -0.584 174.555 174.900 0.398 0.000 1.408 214 G CA -0.560 44.731 45.100 0.319 0.000 0.782 214 G HN 0.661 nan 8.290 nan 0.000 0.482 215 M N 0.928 120.808 119.600 0.467 0.000 2.404 215 M HA 0.265 4.745 4.480 -0.001 0.000 0.271 215 M C 0.871 177.433 176.300 0.436 0.000 1.128 215 M CA -0.064 55.504 55.300 0.446 0.000 0.982 215 M CB 0.455 33.343 32.600 0.481 0.000 1.445 215 M HN 0.569 nan 8.290 nan 0.000 0.495 216 S N -2.005 113.961 115.700 0.444 0.000 3.605 216 S HA 0.701 5.171 4.470 -0.001 0.000 0.301 216 S C 0.920 175.589 174.600 0.116 0.000 1.083 216 S CA -0.202 58.142 58.200 0.240 0.000 1.109 216 S CB 1.706 65.016 63.200 0.184 0.000 1.364 216 S HN 0.011 nan 8.310 nan 0.000 0.758 217 V N -0.914 118.975 119.914 -0.043 0.000 0.558 217 V HA -0.351 3.769 4.120 -0.001 0.000 0.092 217 V C 1.993 178.042 176.094 -0.075 0.000 2.022 217 V CA 1.871 64.075 62.300 -0.159 0.000 3.478 217 V CB -2.418 29.031 31.823 -0.624 0.000 0.770 217 V HN 0.757 nan 8.190 nan 0.000 0.801 218 V N 1.430 121.313 119.914 -0.050 0.000 2.278 218 V HA -0.231 3.888 4.120 -0.001 0.000 0.251 218 V C 0.294 176.354 176.094 -0.057 0.000 1.062 218 V CA 3.374 65.592 62.300 -0.136 0.000 1.038 218 V CB -1.689 30.003 31.823 -0.218 0.000 0.646 218 V HN 0.565 nan 8.190 nan 0.000 0.447 219 P HA -0.128 nan 4.420 nan 0.000 0.214 219 P C 1.534 178.809 177.300 -0.043 0.000 1.163 219 P CA 1.387 64.467 63.100 -0.034 0.000 0.883 219 P CB -0.018 31.659 31.700 -0.038 0.000 0.788 220 E N -0.635 119.532 120.200 -0.056 0.000 2.058 220 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 220 E C 2.039 178.618 176.600 -0.034 0.000 0.997 220 E CA 1.100 57.465 56.400 -0.058 0.000 0.801 220 E CB -1.387 28.288 29.700 -0.042 0.000 0.746 220 E HN 0.006 nan 8.360 nan 0.000 0.450 221 V N 0.876 120.778 119.914 -0.020 0.000 2.295 221 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 221 V C 2.205 178.323 176.094 0.041 0.000 1.049 221 V CA 1.613 63.897 62.300 -0.026 0.000 1.024 221 V CB -0.425 31.382 31.823 -0.028 0.000 0.648 221 V HN 0.254 nan 8.190 nan 0.000 0.447 222 I N 0.002 120.642 120.570 0.117 0.000 2.286 222 I HA -0.213 3.957 4.170 -0.001 0.000 0.248 222 I C 2.536 178.749 176.117 0.161 0.000 1.115 222 I CA 1.480 62.914 61.300 0.223 0.000 1.392 222 I CB -0.338 37.802 38.000 0.234 0.000 1.065 222 I HN 0.261 nan 8.210 nan 0.000 0.418 223 S N 0.740 116.462 115.700 0.037 0.000 2.382 223 S HA -0.158 4.312 4.470 -0.001 0.000 0.228 223 S C 2.244 176.809 174.600 -0.058 0.000 1.027 223 S CA 1.290 59.461 58.200 -0.048 0.000 0.991 223 S CB -0.317 62.817 63.200 -0.111 0.000 0.823 223 S HN 0.552 nan 8.310 nan 0.000 0.469 224 A N 2.229 125.027 122.820 -0.037 0.000 1.898 224 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 224 A C 2.143 179.699 177.584 -0.046 0.000 1.181 224 A CA 1.036 53.050 52.037 -0.038 0.000 0.620 224 A CB -0.352 18.629 19.000 -0.031 0.000 0.819 224 A HN 0.241 nan 8.150 nan 0.000 0.442 225 R N -0.601 119.893 120.500 -0.010 0.000 2.092 225 R HA -0.115 4.225 4.340 -0.001 0.000 0.231 225 R C 2.081 178.278 176.300 -0.173 0.000 1.119 225 R CA 1.432 57.538 56.100 0.009 0.000 0.970 225 R CB -1.310 29.096 30.300 0.178 0.000 0.864 225 R HN 0.852 nan 8.270 nan 0.000 0.440 226 H N 0.750 119.494 119.070 -0.544 0.000 2.319 226 H HA -0.127 4.429 4.556 -0.001 0.000 0.299 226 H C 1.092 176.144 175.328 -0.459 0.000 1.092 226 H CA 2.009 57.436 56.048 -1.035 0.000 1.302 226 H CB 0.205 29.369 29.762 -0.997 0.000 1.373 226 H HN 0.327 nan 8.280 nan 0.000 0.497 227 C N 0.974 120.099 119.300 -0.292 0.000 2.480 227 C HA 0.226 4.686 4.460 -0.001 0.000 0.317 227 C C 0.421 175.341 174.990 -0.117 0.000 1.300 227 C CA 0.022 58.928 59.018 -0.187 0.000 1.706 227 C CB -1.540 26.192 27.740 -0.014 0.000 1.840 227 C HN 0.616 nan 8.230 nan 0.000 0.596 228 D N 0.082 120.400 120.400 -0.136 0.000 2.697 228 D HA -0.192 4.447 4.640 -0.001 0.000 0.238 228 D C -0.415 175.871 176.300 -0.024 0.000 1.152 228 D CA 0.600 54.559 54.000 -0.068 0.000 0.666 228 D CB -1.116 39.644 40.800 -0.067 0.000 1.037 228 D HN 0.760 nan 8.370 nan 0.000 0.423 229 L N 1.010 122.223 121.223 -0.018 0.000 2.313 229 L HA 0.373 4.713 4.340 -0.001 0.000 0.283 229 L C 0.606 177.480 176.870 0.007 0.000 1.013 229 L CA -0.880 53.965 54.840 0.008 0.000 0.816 229 L CB 0.959 43.027 42.059 0.016 0.000 1.236 229 L HN -0.030 nan 8.230 nan 0.000 0.419 230 K N 2.612 123.037 120.400 0.043 0.000 2.258 230 K HA 0.410 4.730 4.320 -0.001 0.000 0.264 230 K C -0.890 175.719 176.600 0.015 0.000 1.007 230 K CA -0.361 55.971 56.287 0.074 0.000 0.941 230 K CB 1.501 34.145 32.500 0.239 0.000 0.966 230 K HN 0.318 nan 8.250 nan 0.000 0.480 231 V N 2.138 122.039 119.914 -0.021 0.000 2.823 231 V HA 0.424 4.543 4.120 -0.001 0.000 0.312 231 V C -0.770 175.253 176.094 -0.119 0.000 1.072 231 V CA -0.897 61.326 62.300 -0.129 0.000 0.937 231 V CB 2.146 33.814 31.823 -0.258 0.000 1.013 231 V HN 0.461 nan 8.190 nan 0.000 0.430 232 V N 1.779 121.550 119.914 -0.239 0.000 2.789 232 V HA 0.995 5.115 4.120 -0.001 0.000 0.311 232 V C -0.228 175.637 176.094 -0.382 0.000 1.073 232 V CA -0.601 61.466 62.300 -0.389 0.000 0.921 232 V CB 1.711 32.978 31.823 -0.926 0.000 1.009 232 V HN 1.162 nan 8.190 nan 0.000 0.426 233 A N 3.122 125.793 122.820 -0.247 0.000 2.513 233 A HA 0.879 5.199 4.320 -0.001 0.000 0.296 233 A C -1.497 176.051 177.584 -0.060 0.000 1.052 233 A CA -0.510 51.467 52.037 -0.101 0.000 0.714 233 A CB 1.987 21.058 19.000 0.119 0.000 1.279 233 A HN 0.876 nan 8.150 nan 0.000 0.397 234 V N 1.377 121.335 119.914 0.074 0.000 2.638 234 V HA 0.657 4.776 4.120 -0.001 0.000 0.306 234 V C 0.023 176.238 176.094 0.201 0.000 1.052 234 V CA -0.589 61.777 62.300 0.111 0.000 0.885 234 V CB 2.154 34.061 31.823 0.141 0.000 0.999 234 V HN 0.903 nan 8.190 nan 0.000 0.424 235 S N 2.687 118.442 115.700 0.091 0.000 2.475 235 S HA 0.771 5.241 4.470 -0.001 0.000 0.298 235 S C 0.095 174.744 174.600 0.082 0.000 1.119 235 S CA -0.450 57.844 58.200 0.156 0.000 1.085 235 S CB 1.745 65.052 63.200 0.179 0.000 1.028 235 S HN 1.085 nan 8.310 nan 0.000 0.489 236 A N 3.552 126.490 122.820 0.196 0.000 2.260 236 A HA 0.527 4.847 4.320 -0.001 0.000 0.312 236 A C -0.051 177.600 177.584 0.111 0.000 1.321 236 A CA -0.614 51.501 52.037 0.130 0.000 0.928 236 A CB -0.151 19.035 19.000 0.311 0.000 1.158 236 A HN 0.698 nan 8.150 nan 0.000 0.542 237 I N 3.994 124.595 120.570 0.052 0.000 2.505 237 I HA 0.054 4.223 4.170 -0.001 0.000 0.287 237 I C 1.647 177.793 176.117 0.047 0.000 1.104 237 I CA 0.647 61.981 61.300 0.056 0.000 1.387 237 I CB 0.196 38.213 38.000 0.029 0.000 1.404 237 I HN 0.796 nan 8.210 nan 0.000 0.528 238 T N 2.570 117.159 114.554 0.059 0.000 3.014 238 T HA 0.157 4.507 4.350 -0.001 0.000 0.250 238 T C 0.524 175.228 174.700 0.006 0.000 1.060 238 T CA -0.125 61.997 62.100 0.037 0.000 1.040 238 T CB 0.187 69.087 68.868 0.054 0.000 0.971 238 T HN 0.728 nan 8.240 nan 0.000 0.497 239 N N -0.389 118.313 118.700 0.003 0.000 3.373 239 N HA 0.188 4.928 4.740 -0.001 0.000 0.275 239 N C -1.567 173.931 175.510 -0.020 0.000 1.489 239 N CA -0.838 52.196 53.050 -0.025 0.000 0.872 239 N CB 0.606 39.054 38.487 -0.065 0.000 1.555 239 N HN -0.080 nan 8.380 nan 0.000 0.500 240 M N 1.108 120.686 119.600 -0.037 0.000 2.233 240 M HA 0.470 4.950 4.480 -0.001 0.000 0.355 240 M C 0.744 177.013 176.300 -0.051 0.000 1.191 240 M CA -0.414 54.865 55.300 -0.035 0.000 1.101 240 M CB 0.752 33.332 32.600 -0.035 0.000 1.592 240 M HN 0.768 nan 8.290 nan 0.000 0.461 241 A N 2.190 124.983 122.820 -0.044 0.000 2.492 241 A HA 0.114 4.434 4.320 -0.001 0.000 0.236 241 A C 0.345 177.887 177.584 -0.071 0.000 1.078 241 A CA -0.203 51.798 52.037 -0.059 0.000 0.773 241 A CB -0.086 18.878 19.000 -0.060 0.000 1.023 241 A HN 0.775 nan 8.150 nan 0.000 0.504 242 E N 0.055 120.205 120.200 -0.082 0.000 2.900 242 E HA 0.234 4.584 4.350 -0.001 0.000 0.259 242 E C 1.321 177.887 176.600 -0.056 0.000 0.918 242 E CA 1.919 58.274 56.400 -0.075 0.000 0.960 242 E CB -0.451 29.211 29.700 -0.063 0.000 0.908 242 E HN 1.746 nan 8.360 nan 0.000 0.511 243 G N 3.530 112.301 108.800 -0.049 0.000 2.199 243 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.254 243 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.254 243 G C 0.744 175.623 174.900 -0.034 0.000 0.982 243 G CA 0.345 45.423 45.100 -0.037 0.000 0.632 243 G HN 0.497 nan 8.290 nan 0.000 0.529 244 L N 1.022 122.222 121.223 -0.039 0.000 2.607 244 L HA 0.430 4.769 4.340 -0.001 0.000 0.228 244 L C 1.322 178.173 176.870 -0.031 0.000 1.123 244 L CA 0.830 55.651 54.840 -0.033 0.000 0.890 244 L CB 0.030 42.069 42.059 -0.033 0.000 1.103 244 L HN 0.578 nan 8.230 nan 0.000 0.468 245 S N -2.430 113.248 115.700 -0.036 0.000 2.672 245 S HA 0.195 4.665 4.470 -0.001 0.000 0.271 245 S C -0.399 174.179 174.600 -0.036 0.000 1.171 245 S CA -0.385 57.795 58.200 -0.034 0.000 0.817 245 S CB 1.294 64.473 63.200 -0.036 0.000 1.150 245 S HN 0.159 nan 8.310 nan 0.000 0.478 246 D N -0.172 120.209 120.400 -0.032 0.000 2.350 246 D HA 0.220 4.860 4.640 -0.001 0.000 0.213 246 D C 0.227 176.505 176.300 -0.036 0.000 1.031 246 D CA -0.140 53.842 54.000 -0.030 0.000 0.861 246 D CB -0.038 40.748 40.800 -0.023 0.000 0.926 246 D HN 0.314 nan 8.370 nan 0.000 0.520 247 V N 1.140 121.027 119.914 -0.045 0.000 2.555 247 V HA 0.021 4.140 4.120 -0.001 0.000 0.286 247 V C 0.593 176.642 176.094 -0.075 0.000 1.044 247 V CA -0.568 61.699 62.300 -0.055 0.000 1.026 247 V CB 1.095 32.882 31.823 -0.059 0.000 0.981 247 V HN 0.138 nan 8.190 nan 0.000 0.480 248 K N 5.123 125.480 120.400 -0.070 0.000 2.276 248 K HA 0.431 4.750 4.320 -0.001 0.000 0.283 248 K C -0.721 175.800 176.600 -0.133 0.000 1.044 248 K CA -0.469 55.768 56.287 -0.084 0.000 0.944 248 K CB 0.523 32.992 32.500 -0.052 0.000 1.012 248 K HN 0.556 nan 8.250 nan 0.000 0.472 249 L N 3.312 124.406 121.223 -0.214 0.000 2.334 249 L HA 0.354 4.694 4.340 -0.001 0.000 0.277 249 L C 0.057 176.737 176.870 -0.317 0.000 1.075 249 L CA -0.386 54.212 54.840 -0.403 0.000 0.804 249 L CB 1.382 42.968 42.059 -0.789 0.000 1.174 249 L HN 0.792 nan 8.230 nan 0.000 0.438 250 S N -1.200 114.372 115.700 -0.215 0.000 2.611 250 S HA 0.195 4.665 4.470 -0.001 0.000 0.268 250 S C 0.243 174.989 174.600 0.243 0.000 1.156 250 S CA -0.816 57.450 58.200 0.109 0.000 0.817 250 S CB 1.319 64.567 63.200 0.080 0.000 1.122 250 S HN 0.699 nan 8.310 nan 0.000 0.466 251 H N 0.389 119.600 119.070 0.236 0.000 2.462 251 H HA 0.070 4.625 4.556 -0.001 0.000 0.292 251 H C 1.995 177.395 175.328 0.121 0.000 1.049 251 H CA 1.396 57.568 56.048 0.207 0.000 1.334 251 H CB -0.117 29.740 29.762 0.159 0.000 1.404 251 H HN 0.764 nan 8.280 nan 0.000 0.544 252 A N 0.498 123.377 122.820 0.099 0.000 1.969 252 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 252 A C 2.284 179.849 177.584 -0.033 0.000 1.169 252 A CA 1.506 53.547 52.037 0.008 0.000 0.635 252 A CB -0.324 18.695 19.000 0.032 0.000 0.810 252 A HN 0.428 nan 8.150 nan 0.000 0.445 253 Q N -0.907 118.880 119.800 -0.021 0.000 2.245 253 Q HA -0.030 4.309 4.340 -0.001 0.000 0.201 253 Q C 1.787 177.762 176.000 -0.042 0.000 0.955 253 Q CA 1.922 57.702 55.803 -0.038 0.000 0.870 253 Q CB -0.333 28.371 28.738 -0.056 0.000 0.945 253 Q HN 0.503 nan 8.270 nan 0.000 0.461 254 T N 0.013 114.541 114.554 -0.043 0.000 2.937 254 T HA 0.076 4.425 4.350 -0.001 0.000 0.260 254 T C 1.441 176.100 174.700 -0.069 0.000 1.051 254 T CA 0.666 62.751 62.100 -0.026 0.000 1.141 254 T CB 0.019 68.914 68.868 0.044 0.000 0.879 254 T HN 0.207 nan 8.240 nan 0.000 0.459 255 L N 0.578 121.711 121.223 -0.150 0.000 2.131 255 L HA 0.092 4.432 4.340 -0.001 0.000 0.206 255 L C 2.937 179.767 176.870 -0.067 0.000 1.087 255 L CA 0.833 55.595 54.840 -0.130 0.000 0.767 255 L CB -0.502 41.450 42.059 -0.179 0.000 0.917 255 L HN 0.214 nan 8.230 nan 0.000 0.441 256 A N 0.180 122.965 122.820 -0.058 0.000 1.855 256 A HA -0.090 4.229 4.320 -0.001 0.000 0.215 256 A C 2.354 179.924 177.584 -0.024 0.000 1.191 256 A CA 1.543 53.558 52.037 -0.038 0.000 0.613 256 A CB -0.678 18.302 19.000 -0.035 0.000 0.829 256 A HN 0.347 nan 8.150 nan 0.000 0.442 257 A N -0.657 122.152 122.820 -0.019 0.000 2.235 257 A HA 0.436 4.756 4.320 -0.001 0.000 0.208 257 A C 1.934 179.523 177.584 0.009 0.000 1.172 257 A CA 1.124 53.157 52.037 -0.007 0.000 0.786 257 A CB -0.638 18.357 19.000 -0.008 0.000 0.804 257 A HN 0.969 nan 8.150 nan 0.000 0.479 258 A N -0.727 122.101 122.820 0.014 0.000 2.238 258 A HA 0.186 4.506 4.320 -0.001 0.000 0.208 258 A C 1.605 179.209 177.584 0.034 0.000 1.177 258 A CA 1.248 53.310 52.037 0.042 0.000 0.804 258 A CB -0.198 18.829 19.000 0.044 0.000 0.823 258 A HN 0.447 nan 8.150 nan 0.000 0.482 259 E N -0.491 119.715 120.200 0.011 0.000 2.307 259 E HA 0.154 4.503 4.350 -0.001 0.000 0.195 259 E C 1.609 178.210 176.600 0.001 0.000 0.975 259 E CA 0.231 56.633 56.400 0.003 0.000 0.878 259 E CB -0.202 29.493 29.700 -0.009 0.000 0.845 259 E HN 0.578 nan 8.360 nan 0.000 0.488 260 L N 0.307 121.529 121.223 -0.001 0.000 2.083 260 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 260 L C 2.010 178.870 176.870 -0.017 0.000 1.083 260 L CA 1.572 56.407 54.840 -0.008 0.000 0.752 260 L CB -0.288 41.766 42.059 -0.009 0.000 0.899 260 L HN 0.102 nan 8.230 nan 0.000 0.433 261 S N -1.512 114.183 115.700 -0.009 0.000 2.548 261 S HA -0.006 4.464 4.470 -0.001 0.000 0.215 261 S C 1.744 176.355 174.600 0.019 0.000 0.976 261 S CA -0.132 58.049 58.200 -0.032 0.000 0.908 261 S CB 0.037 63.218 63.200 -0.031 0.000 0.781 261 S HN 0.262 nan 8.310 nan 0.000 0.519 262 K N 1.277 121.705 120.400 0.047 0.000 2.044 262 K HA -0.215 4.105 4.320 -0.001 0.000 0.210 262 K C 2.299 178.924 176.600 0.043 0.000 1.049 262 K CA 1.656 57.980 56.287 0.062 0.000 0.927 262 K CB -0.150 32.359 32.500 0.016 0.000 0.713 262 K HN 0.195 nan 8.250 nan 0.000 0.443 263 Q N 0.884 120.687 119.800 0.005 0.000 2.079 263 Q HA -0.071 4.269 4.340 -0.001 0.000 0.200 263 Q C 1.665 177.656 176.000 -0.014 0.000 0.974 263 Q CA 1.499 57.303 55.803 0.002 0.000 0.840 263 Q CB -0.243 28.496 28.738 0.001 0.000 0.898 263 Q HN 0.299 nan 8.270 nan 0.000 0.430 264 N N -0.603 118.031 118.700 -0.111 0.000 2.166 264 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 264 N C 1.339 176.703 175.510 -0.243 0.000 1.019 264 N CA 0.733 53.576 53.050 -0.345 0.000 0.856 264 N CB -0.344 37.683 38.487 -0.767 0.000 0.993 264 N HN 0.191 nan 8.380 nan 0.000 0.426 265 F N 1.767 121.587 119.950 -0.215 0.000 2.113 265 F HA 0.053 4.579 4.527 -0.000 0.000 0.297 265 F C 2.178 177.944 175.800 -0.057 0.000 1.103 265 F CA 0.507 58.441 58.000 -0.109 0.000 1.248 265 F CB -0.577 38.380 39.000 -0.072 0.000 0.999 265 F HN -0.073 nan 8.300 nan 0.000 0.475 266 I N 0.047 120.714 120.570 0.163 0.000 2.127 266 I HA -0.396 3.774 4.170 -0.001 0.000 0.241 266 I C 1.949 178.121 176.117 0.091 0.000 1.075 266 I CA 1.978 63.307 61.300 0.048 0.000 1.334 266 I CB -0.746 37.251 38.000 -0.004 0.000 1.040 266 I HN 0.183 nan 8.210 nan 0.000 0.405 267 N N 0.660 119.432 118.700 0.119 0.000 2.166 267 N HA -0.215 4.525 4.740 -0.001 0.000 0.186 267 N C 1.837 177.496 175.510 0.248 0.000 1.019 267 N CA 0.870 54.020 53.050 0.167 0.000 0.856 267 N CB -0.152 38.455 38.487 0.200 0.000 0.993 267 N HN 0.197 nan 8.380 nan 0.000 0.426 268 L N 1.238 122.651 121.223 0.316 0.000 2.017 268 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 268 L C 1.820 178.908 176.870 0.364 0.000 1.073 268 L CA 1.432 56.516 54.840 0.406 0.000 0.745 268 L CB -0.363 41.959 42.059 0.438 0.000 0.894 268 L HN 0.169 nan 8.230 nan 0.000 0.432 269 I N -1.389 119.351 120.570 0.282 0.000 2.179 269 I HA -0.356 3.813 4.170 -0.001 0.000 0.242 269 I C 2.495 178.728 176.117 0.192 0.000 1.088 269 I CA 1.411 62.804 61.300 0.155 0.000 1.357 269 I CB -0.397 37.532 38.000 -0.117 0.000 1.051 269 I HN 0.375 nan 8.210 nan 0.000 0.409 270 C N 0.688 120.063 119.300 0.124 0.000 2.435 270 C HA -0.076 4.384 4.460 -0.001 0.000 0.279 270 C C 2.905 177.990 174.990 0.159 0.000 1.321 270 C CA 1.088 60.171 59.018 0.109 0.000 1.752 270 C CB -1.635 26.140 27.740 0.058 0.000 1.959 270 C HN 0.685 nan 8.230 nan 0.000 0.500 271 G N -0.767 108.153 108.800 0.200 0.000 2.422 271 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.218 271 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.218 271 G C 1.389 176.426 174.900 0.229 0.000 1.140 271 G CA 0.576 45.789 45.100 0.189 0.000 0.775 271 G HN 0.509 nan 8.290 nan 0.000 0.545 272 F N 0.715 120.769 119.950 0.174 0.000 2.146 272 F HA 0.035 4.562 4.527 -0.001 0.000 0.298 272 F C 2.262 178.159 175.800 0.162 0.000 1.096 272 F CA 0.723 58.843 58.000 0.199 0.000 1.275 272 F CB -0.101 39.090 39.000 0.319 0.000 1.008 272 F HN 0.021 nan 8.300 nan 0.000 0.480 273 L N 1.108 122.483 121.223 0.253 0.000 2.012 273 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 273 L C 2.663 179.537 176.870 0.005 0.000 1.073 273 L CA 1.866 56.776 54.840 0.117 0.000 0.748 273 L CB -1.431 40.742 42.059 0.190 0.000 0.891 273 L HN 0.212 nan 8.230 nan 0.000 0.431 274 R N -0.085 120.440 120.500 0.041 0.000 2.103 274 R HA -0.209 4.131 4.340 -0.001 0.000 0.242 274 R C 2.088 178.376 176.300 -0.020 0.000 1.142 274 R CA 1.759 57.872 56.100 0.021 0.000 0.960 274 R CB -0.093 30.233 30.300 0.043 0.000 0.858 274 R HN 0.298 nan 8.270 nan 0.000 0.439 275 K N -0.108 120.261 120.400 -0.052 0.000 2.439 275 K HA -0.013 4.306 4.320 -0.001 0.000 0.197 275 K C 1.722 178.243 176.600 -0.131 0.000 1.041 275 K CA 0.559 56.800 56.287 -0.078 0.000 0.970 275 K CB 0.145 32.612 32.500 -0.054 0.000 0.773 275 K HN 0.343 nan 8.250 nan 0.000 0.479 276 I N 0.348 120.796 120.570 -0.203 0.000 4.070 276 I HA 0.069 4.239 4.170 -0.001 0.000 0.328 276 I C 0.636 176.710 176.117 -0.072 0.000 1.298 276 I CA -0.079 61.119 61.300 -0.171 0.000 1.173 276 I CB 0.102 37.903 38.000 -0.331 0.000 1.051 276 I HN -0.045 nan 8.210 nan 0.000 0.409 277 A N 0.000 122.791 122.820 -0.048 0.000 2.254 277 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 277 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 277 A CB 0.000 19.003 19.000 0.006 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486