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 1yr3_1_D 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 0.000 175.710 176.000 -0.484 0.000 1.003 5 Q CA 0.000 55.519 55.803 -0.474 0.000 1.022 5 Q CB 0.000 28.620 28.738 -0.196 0.000 1.108 6 F N 0.707 120.681 119.950 0.039 0.000 2.425 6 F HA 0.492 5.019 4.527 0.001 0.000 0.331 6 F C 1.038 176.837 175.800 -0.002 0.000 1.085 6 F CA -0.952 57.043 58.000 -0.008 0.000 1.028 6 F CB 1.872 40.839 39.000 -0.056 0.000 1.177 6 F HN 0.371 nan 8.300 nan 0.000 0.487 7 S N 1.020 116.816 115.700 0.160 0.000 2.560 7 S HA 0.009 4.479 4.470 0.001 0.000 0.284 7 S C 0.355 174.921 174.600 -0.057 0.000 1.327 7 S CA -0.180 58.057 58.200 0.062 0.000 1.055 7 S CB 0.143 63.344 63.200 0.001 0.000 0.868 7 S HN 0.695 nan 8.310 nan 0.000 0.506 8 H N 3.491 122.449 119.070 -0.186 0.000 2.674 8 H HA 0.190 4.746 4.556 0.000 0.000 0.274 8 H C 0.916 175.795 175.328 -0.748 0.000 1.121 8 H CA -0.294 55.502 56.048 -0.420 0.000 1.132 8 H CB 0.316 29.738 29.762 -0.566 0.000 1.606 8 H HN 0.605 nan 8.280 nan 0.000 0.558 9 N N 1.482 119.985 118.700 -0.328 0.000 2.061 9 N HA -0.121 4.619 4.740 0.001 0.000 0.193 9 N C -0.987 174.489 175.510 -0.056 0.000 1.030 9 N CA 1.008 53.969 53.050 -0.149 0.000 0.856 9 N CB -1.284 37.212 38.487 0.015 0.000 1.023 9 N HN 0.349 nan 8.380 nan 0.000 0.424 10 P HA -0.116 nan 4.420 nan 0.000 0.216 10 P C 1.582 178.937 177.300 0.092 0.000 1.157 10 P CA 0.942 64.056 63.100 0.024 0.000 0.880 10 P CB 0.002 31.711 31.700 0.015 0.000 0.791 11 L N -2.146 119.101 121.223 0.040 0.000 2.017 11 L HA -0.143 4.197 4.340 0.001 0.000 0.208 11 L C 2.442 179.435 176.870 0.205 0.000 1.073 11 L CA 1.806 56.700 54.840 0.090 0.000 0.745 11 L CB -1.725 40.371 42.059 0.062 0.000 0.894 11 L HN -0.027 nan 8.230 nan 0.000 0.432 12 F N -1.182 118.854 119.950 0.143 0.000 2.065 12 F HA -0.361 4.167 4.527 0.000 0.000 0.298 12 F C 2.715 178.579 175.800 0.107 0.000 1.112 12 F CA 0.947 59.015 58.000 0.112 0.000 1.212 12 F CB -0.892 38.172 39.000 0.107 0.000 0.975 12 F HN 0.167 nan 8.300 nan 0.000 0.476 13 C N 0.642 120.137 119.300 0.325 0.000 2.393 13 C HA -0.234 4.227 4.460 0.001 0.000 0.276 13 C C 2.703 177.805 174.990 0.186 0.000 1.215 13 C CA 0.412 59.562 59.018 0.219 0.000 1.743 13 C CB -1.152 26.725 27.740 0.228 0.000 2.044 13 C HN 0.404 nan 8.230 nan 0.000 0.464 14 I N 1.257 121.939 120.570 0.187 0.000 2.185 14 I HA -0.214 3.956 4.170 0.001 0.000 0.246 14 I C 2.134 178.342 176.117 0.151 0.000 1.088 14 I CA 1.959 63.357 61.300 0.164 0.000 1.347 14 I CB -1.427 36.662 38.000 0.148 0.000 1.041 14 I HN 0.422 nan 8.210 nan 0.000 0.415 15 D N 0.613 121.109 120.400 0.159 0.000 2.123 15 D HA -0.060 4.581 4.640 0.001 0.000 0.200 15 D C 2.375 178.745 176.300 0.115 0.000 0.976 15 D CA 0.939 55.015 54.000 0.126 0.000 0.831 15 D CB -0.084 40.792 40.800 0.126 0.000 0.974 15 D HN 0.330 nan 8.370 nan 0.000 0.469 16 I N 0.908 121.564 120.570 0.143 0.000 2.264 16 I HA -0.230 3.941 4.170 0.001 0.000 0.248 16 I C 2.369 178.622 176.117 0.228 0.000 1.111 16 I CA 0.802 62.200 61.300 0.163 0.000 1.382 16 I CB -0.202 37.901 38.000 0.171 0.000 1.060 16 I HN -0.031 nan 8.210 nan 0.000 0.418 17 I N 0.666 121.351 120.570 0.191 0.000 2.315 17 I HA -0.246 3.924 4.170 0.001 0.000 0.248 17 I C 2.449 178.677 176.117 0.185 0.000 1.117 17 I CA 1.270 62.695 61.300 0.207 0.000 1.404 17 I CB -0.398 37.700 38.000 0.162 0.000 1.071 17 I HN 0.152 nan 8.210 nan 0.000 0.419 18 K N 0.294 120.775 120.400 0.135 0.000 2.160 18 K HA -0.173 4.148 4.320 0.001 0.000 0.206 18 K C 2.027 178.648 176.600 0.035 0.000 1.047 18 K CA 1.740 58.083 56.287 0.095 0.000 0.930 18 K CB -0.278 32.269 32.500 0.077 0.000 0.720 18 K HN 0.312 nan 8.250 nan 0.000 0.450 19 T N -0.126 114.414 114.554 -0.023 0.000 2.867 19 T HA -0.099 4.251 4.350 0.001 0.000 0.268 19 T C 1.254 175.771 174.700 -0.304 0.000 1.057 19 T CA 1.184 63.161 62.100 -0.206 0.000 1.136 19 T CB -0.109 68.534 68.868 -0.374 0.000 0.874 19 T HN 0.268 nan 8.240 nan 0.000 0.466 20 Y N 0.144 120.444 120.300 0.000 0.000 2.503 20 Y HA 0.375 4.925 4.550 0.001 0.000 0.277 20 Y C 1.207 177.086 175.900 -0.034 0.000 1.102 20 Y CA 0.093 58.181 58.100 -0.020 0.000 1.261 20 Y CB 0.527 38.968 38.460 -0.031 0.000 1.096 20 Y HN -0.126 nan 8.280 nan 0.000 0.546 21 K N 1.612 122.087 120.400 0.125 0.000 2.753 21 K HA 0.281 4.602 4.320 0.001 0.000 0.185 21 K C -3.106 173.557 176.600 0.104 0.000 1.071 21 K CA -2.665 53.648 56.287 0.043 0.000 0.999 21 K CB 0.511 32.989 32.500 -0.038 0.000 1.244 21 K HN -0.128 nan 8.250 nan 0.000 0.594 22 P HA 0.153 nan 4.420 nan 0.000 0.275 22 P C -0.919 176.463 177.300 0.137 0.000 1.228 22 P CA 0.166 63.322 63.100 0.093 0.000 0.786 22 P CB 0.592 32.321 31.700 0.049 0.000 0.927 23 D N -0.117 120.362 120.400 0.132 0.000 2.697 23 D HA -0.239 4.401 4.640 0.001 0.000 0.238 23 D C -0.709 175.722 176.300 0.217 0.000 1.152 23 D CA 1.163 55.244 54.000 0.135 0.000 0.666 23 D CB -1.589 39.273 40.800 0.104 0.000 1.037 23 D HN 0.384 nan 8.370 nan 0.000 0.423 24 F N 0.449 120.425 119.950 0.044 0.000 2.562 24 F HA 0.357 4.884 4.527 0.000 0.000 0.319 24 F C -0.692 175.129 175.800 0.035 0.000 1.154 24 F CA -0.389 57.633 58.000 0.035 0.000 0.931 24 F CB 1.938 40.949 39.000 0.018 0.000 1.198 24 F HN -0.229 nan 8.300 nan 0.000 0.444 25 T N 7.967 122.144 114.554 -0.629 0.000 2.912 25 T HA 0.353 4.703 4.350 0.001 0.000 0.326 25 T C -2.751 171.537 174.700 -0.686 0.000 1.080 25 T CA -1.162 60.657 62.100 -0.469 0.000 1.000 25 T CB 1.204 69.953 68.868 -0.198 0.000 1.008 25 T HN 0.343 nan 8.240 nan 0.000 0.473 26 P HA 0.314 nan 4.420 nan 0.000 0.275 26 P C 0.355 177.554 177.300 -0.167 0.000 1.228 26 P CA -0.464 62.400 63.100 -0.393 0.000 0.786 26 P CB 1.750 33.397 31.700 -0.088 0.000 0.927 27 R N 0.798 121.242 120.500 -0.094 0.000 2.142 27 R HA 0.200 4.540 4.340 0.001 0.000 0.204 27 R C 0.074 176.357 176.300 -0.028 0.000 1.059 27 R CA 0.555 56.631 56.100 -0.039 0.000 1.055 27 R CB 0.318 30.613 30.300 -0.008 0.000 0.976 27 R HN 0.338 nan 8.270 nan 0.000 0.483 28 V N 1.195 121.105 119.914 -0.006 0.000 2.555 28 V HA 0.547 4.668 4.120 0.001 0.000 0.302 28 V C -0.407 175.612 176.094 -0.125 0.000 1.038 28 V CA -0.977 61.281 62.300 -0.071 0.000 0.887 28 V CB 1.576 33.410 31.823 0.018 0.000 0.991 28 V HN 0.189 nan 8.190 nan 0.000 0.434 29 A N 4.293 126.894 122.820 -0.366 0.000 2.317 29 A HA 0.924 5.245 4.320 0.001 0.000 0.327 29 A C -1.194 176.061 177.584 -0.549 0.000 1.178 29 A CA -0.301 51.372 52.037 -0.606 0.000 0.817 29 A CB 0.675 18.880 19.000 -1.325 0.000 1.189 29 A HN 0.611 nan 8.150 nan 0.000 0.489 30 F N 0.814 120.580 119.950 -0.306 0.000 2.532 30 F HA 0.596 5.123 4.527 0.000 0.000 0.321 30 F C 0.010 175.811 175.800 0.002 0.000 1.089 30 F CA -0.485 57.456 58.000 -0.098 0.000 0.926 30 F CB 2.170 41.108 39.000 -0.103 0.000 1.168 30 F HN 0.340 nan 8.300 nan 0.000 0.459 31 I N 4.638 125.356 120.570 0.247 0.000 2.390 31 I HA 0.296 4.466 4.170 0.001 0.000 0.283 31 I C -1.097 175.109 176.117 0.148 0.000 1.016 31 I CA -0.394 61.039 61.300 0.222 0.000 1.151 31 I CB 1.062 39.177 38.000 0.191 0.000 1.293 31 I HN 0.313 nan 8.210 nan 0.000 0.458 32 L N 6.349 127.627 121.223 0.092 0.000 2.259 32 L HA 0.468 4.808 4.340 0.001 0.000 0.288 32 L C 1.181 177.998 176.870 -0.090 0.000 1.051 32 L CA -0.345 54.482 54.840 -0.021 0.000 0.824 32 L CB 0.875 42.890 42.059 -0.073 0.000 1.206 32 L HN 0.672 nan 8.230 nan 0.000 0.429 33 G N 2.269 111.024 108.800 -0.076 0.000 2.522 33 G HA2 0.012 3.972 3.960 0.001 0.000 0.223 33 G HA3 0.012 3.972 3.960 0.001 0.000 0.223 33 G C 0.096 174.813 174.900 -0.304 0.000 1.565 33 G CA -0.432 44.571 45.100 -0.161 0.000 1.053 33 G HN 0.540 nan 8.290 nan 0.000 0.547 34 S N -0.122 115.563 115.700 -0.025 0.000 2.510 34 S HA 0.418 4.888 4.470 0.001 0.000 0.279 34 S C 1.171 175.807 174.600 0.060 0.000 1.284 34 S CA 0.534 58.805 58.200 0.117 0.000 1.059 34 S CB 0.717 64.150 63.200 0.388 0.000 0.901 34 S HN 1.747 nan 8.310 nan 0.000 0.491 35 G N 2.625 111.443 108.800 0.029 0.000 2.361 35 G HA2 -0.244 3.716 3.960 0.001 0.000 0.294 35 G HA3 -0.244 3.716 3.960 0.001 0.000 0.294 35 G C 0.318 175.201 174.900 -0.029 0.000 1.004 35 G CA 0.427 45.529 45.100 0.003 0.000 0.870 35 G HN 0.702 nan 8.290 nan 0.000 0.510 36 L N -0.920 120.261 121.223 -0.070 0.000 2.817 36 L HA 0.284 4.624 4.340 0.001 0.000 0.248 36 L C 2.574 179.344 176.870 -0.166 0.000 1.133 36 L CA 0.588 55.346 54.840 -0.137 0.000 0.935 36 L CB 0.233 42.184 42.059 -0.180 0.000 1.266 36 L HN 0.255 nan 8.230 nan 0.000 0.535 37 G N 0.103 108.829 108.800 -0.122 0.000 2.625 37 G HA2 -0.157 3.803 3.960 0.001 0.000 0.214 37 G HA3 -0.157 3.803 3.960 0.001 0.000 0.214 37 G C 1.598 176.429 174.900 -0.116 0.000 1.132 37 G CA 0.681 45.710 45.100 -0.119 0.000 0.782 37 G HN 0.388 nan 8.290 nan 0.000 0.538 38 A N 0.246 123.004 122.820 -0.105 0.000 2.234 38 A HA 0.040 4.360 4.320 0.001 0.000 0.216 38 A C 2.165 179.682 177.584 -0.112 0.000 1.167 38 A CA 1.394 53.377 52.037 -0.090 0.000 0.698 38 A CB -0.183 18.775 19.000 -0.070 0.000 0.779 38 A HN 0.481 nan 8.150 nan 0.000 0.475 39 L N -0.746 120.382 121.223 -0.159 0.000 2.095 39 L HA 0.179 4.520 4.340 0.001 0.000 0.204 39 L C 2.457 179.214 176.870 -0.189 0.000 1.080 39 L CA 2.004 56.726 54.840 -0.197 0.000 0.759 39 L CB -0.867 41.014 42.059 -0.298 0.000 0.914 39 L HN 0.245 nan 8.230 nan 0.000 0.439 40 A N -0.761 121.951 122.820 -0.179 0.000 2.186 40 A HA -0.199 4.122 4.320 0.001 0.000 0.219 40 A C 1.727 179.244 177.584 -0.113 0.000 1.159 40 A CA 1.687 53.634 52.037 -0.150 0.000 0.680 40 A CB -0.835 18.092 19.000 -0.120 0.000 0.787 40 A HN 0.589 nan 8.150 nan 0.000 0.467 41 D N -0.585 119.755 120.400 -0.101 0.000 2.317 41 D HA -0.045 4.595 4.640 0.001 0.000 0.211 41 D C 1.362 177.621 176.300 -0.069 0.000 0.966 41 D CA 0.825 54.779 54.000 -0.076 0.000 0.876 41 D CB -0.073 40.689 40.800 -0.064 0.000 0.927 41 D HN 0.634 nan 8.370 nan 0.000 0.519 42 Q N 0.025 119.777 119.800 -0.081 0.000 2.204 42 Q HA 0.250 4.590 4.340 0.001 0.000 0.209 42 Q C 0.130 176.093 176.000 -0.062 0.000 0.861 42 Q CA -0.156 55.608 55.803 -0.066 0.000 0.971 42 Q CB 1.035 29.733 28.738 -0.067 0.000 1.095 42 Q HN 0.224 nan 8.270 nan 0.000 0.486 43 I N 1.591 122.119 120.570 -0.071 0.000 2.416 43 I HA 0.041 4.211 4.170 0.001 0.000 0.288 43 I C 0.524 176.627 176.117 -0.023 0.000 1.051 43 I CA -0.102 61.165 61.300 -0.055 0.000 1.375 43 I CB 0.819 38.771 38.000 -0.080 0.000 1.407 43 I HN 0.071 nan 8.210 nan 0.000 0.516 44 E N 5.465 125.677 120.200 0.021 0.000 2.344 44 E HA 0.057 4.407 4.350 0.001 0.000 0.270 44 E C -0.157 176.467 176.600 0.041 0.000 1.021 44 E CA 0.003 56.429 56.400 0.042 0.000 0.887 44 E CB 0.306 30.055 29.700 0.082 0.000 0.997 44 E HN 0.531 nan 8.360 nan 0.000 0.429 45 N N 1.056 119.764 118.700 0.014 0.000 2.725 45 N HA -0.246 4.494 4.740 0.001 0.000 0.251 45 N C -1.076 174.396 175.510 -0.063 0.000 1.031 45 N CA 0.390 53.436 53.050 -0.007 0.000 0.720 45 N CB -0.790 37.717 38.487 0.034 0.000 0.930 45 N HN 0.468 nan 8.380 nan 0.000 0.543 46 A N -0.005 122.776 122.820 -0.065 0.000 2.450 46 A HA 0.491 4.811 4.320 0.001 0.000 0.255 46 A C 0.458 177.982 177.584 -0.100 0.000 1.096 46 A CA -0.147 51.831 52.037 -0.098 0.000 0.778 46 A CB 0.652 19.604 19.000 -0.080 0.000 1.031 46 A HN 0.156 nan 8.150 nan 0.000 0.494 47 V N 2.004 121.838 119.914 -0.133 0.000 2.459 47 V HA 0.649 4.769 4.120 0.001 0.000 0.295 47 V C 0.449 176.473 176.094 -0.117 0.000 1.029 47 V CA -0.236 61.998 62.300 -0.109 0.000 0.874 47 V CB 1.355 33.113 31.823 -0.108 0.000 0.985 47 V HN 1.133 nan 8.190 nan 0.000 0.438 48 A N 6.342 129.090 122.820 -0.119 0.000 2.287 48 A HA 0.870 5.190 4.320 0.001 0.000 0.317 48 A C -0.696 176.754 177.584 -0.222 0.000 1.220 48 A CA -0.467 51.482 52.037 -0.147 0.000 0.835 48 A CB 0.517 19.441 19.000 -0.126 0.000 1.180 48 A HN 0.785 nan 8.150 nan 0.000 0.500 49 I N 2.125 122.546 120.570 -0.248 0.000 2.362 49 I HA 0.273 4.443 4.170 0.001 0.000 0.289 49 I C 0.740 176.707 176.117 -0.250 0.000 0.994 49 I CA -0.458 60.630 61.300 -0.353 0.000 1.158 49 I CB 1.940 39.710 38.000 -0.384 0.000 1.315 49 I HN 0.616 nan 8.210 nan 0.000 0.451 50 S N 4.386 119.948 115.700 -0.230 0.000 2.576 50 S HA 0.121 4.591 4.470 0.001 0.000 0.276 50 S C 1.055 175.629 174.600 -0.043 0.000 1.339 50 S CA -0.078 58.023 58.200 -0.164 0.000 1.039 50 S CB 0.432 63.562 63.200 -0.117 0.000 0.902 50 S HN 0.436 nan 8.310 nan 0.000 0.516 51 Y N 2.257 122.509 120.300 -0.080 0.000 2.315 51 Y HA -0.058 4.493 4.550 0.000 0.000 0.288 51 Y C 2.222 178.113 175.900 -0.014 0.000 1.154 51 Y CA 1.106 59.181 58.100 -0.040 0.000 1.229 51 Y CB -0.811 37.706 38.460 0.094 0.000 0.980 51 Y HN 0.772 nan 8.280 nan 0.000 0.540 52 E N -0.025 120.255 120.200 0.133 0.000 2.267 52 E HA -0.195 4.155 4.350 0.001 0.000 0.197 52 E C 1.592 178.222 176.600 0.049 0.000 0.998 52 E CA 1.027 57.474 56.400 0.079 0.000 0.830 52 E CB -0.119 29.604 29.700 0.039 0.000 0.751 52 E HN 0.468 nan 8.360 nan 0.000 0.491 53 K N 0.045 120.453 120.400 0.014 0.000 2.367 53 K HA 0.155 4.475 4.320 0.001 0.000 0.194 53 K C 0.094 176.700 176.600 0.009 0.000 1.027 53 K CA 0.063 56.351 56.287 0.001 0.000 1.075 53 K CB 0.556 33.019 32.500 -0.063 0.000 0.845 53 K HN -0.002 nan 8.250 nan 0.000 0.529 54 L N 3.585 124.804 121.223 -0.007 0.000 2.301 54 L HA 0.306 4.646 4.340 0.001 0.000 0.278 54 L C -2.368 174.597 176.870 0.158 0.000 1.022 54 L CA -2.282 52.542 54.840 -0.026 0.000 0.854 54 L CB 0.939 42.720 42.059 -0.463 0.000 1.226 54 L HN -0.165 nan 8.230 nan 0.000 0.429 55 P HA 0.018 nan 4.420 nan 0.000 0.264 55 P C 0.889 178.329 177.300 0.233 0.000 1.193 55 P CA 0.946 64.181 63.100 0.224 0.000 0.763 55 P CB 1.295 33.178 31.700 0.306 0.000 0.810 56 G N 2.434 111.317 108.800 0.137 0.000 2.279 56 G HA2 -0.245 3.715 3.960 0.001 0.000 0.223 56 G HA3 -0.245 3.715 3.960 0.001 0.000 0.223 56 G C -0.011 174.823 174.900 -0.111 0.000 1.015 56 G CA -0.496 44.608 45.100 0.006 0.000 0.621 56 G HN 0.406 nan 8.290 nan 0.000 0.506 57 F N 2.657 122.486 119.950 -0.203 0.000 2.506 57 F HA 0.458 4.985 4.527 0.001 0.000 0.351 57 F C -1.524 174.082 175.800 -0.324 0.000 1.136 57 F CA -1.370 56.387 58.000 -0.405 0.000 1.298 57 F CB 0.482 39.112 39.000 -0.616 0.000 1.145 57 F HN -0.134 nan 8.300 nan 0.000 0.593 58 P HA 0.056 nan 4.420 nan 0.000 0.259 58 P C -0.657 176.735 177.300 0.153 0.000 1.635 58 P CA -0.053 62.997 63.100 -0.082 0.000 1.199 58 P CB -0.250 31.398 31.700 -0.086 0.000 1.850 59 V N 2.491 122.506 119.914 0.168 0.000 2.506 59 V HA -0.086 4.034 4.120 0.001 0.000 0.296 59 V C 1.363 177.560 176.094 0.171 0.000 1.004 59 V CA 0.501 62.940 62.300 0.231 0.000 1.150 59 V CB -0.388 31.520 31.823 0.141 0.000 0.911 59 V HN 0.480 nan 8.190 nan 0.000 0.476 60 S N 4.218 120.043 115.700 0.210 0.000 2.559 60 S HA 0.142 4.612 4.470 0.001 0.000 0.282 60 S C 1.134 175.765 174.600 0.051 0.000 1.336 60 S CA 0.447 58.731 58.200 0.139 0.000 1.037 60 S CB 0.610 63.899 63.200 0.149 0.000 0.853 60 S HN 1.143 nan 8.310 nan 0.000 0.523 61 T N -0.111 114.447 114.554 0.007 0.000 3.328 61 T HA 0.278 4.629 4.350 0.001 0.000 0.297 61 T C -0.324 174.322 174.700 -0.090 0.000 0.882 61 T CA -0.251 61.825 62.100 -0.040 0.000 0.906 61 T CB -0.225 68.626 68.868 -0.028 0.000 1.210 61 T HN 0.345 nan 8.240 nan 0.000 0.631 62 V N 2.523 122.382 119.914 -0.092 0.000 2.715 62 V HA 0.483 4.603 4.120 0.001 0.000 0.310 62 V C -0.333 175.763 176.094 0.003 0.000 1.054 62 V CA -1.131 61.095 62.300 -0.124 0.000 0.928 62 V CB 1.578 33.242 31.823 -0.265 0.000 1.007 62 V HN 0.438 nan 8.190 nan 0.000 0.437 63 H N 2.378 121.574 119.070 0.209 0.000 2.764 63 H HA 0.349 4.906 4.556 0.000 0.000 0.341 63 H C 1.207 176.813 175.328 0.463 0.000 1.072 63 H CA 1.391 57.633 56.048 0.324 0.000 1.444 63 H CB 1.106 31.072 29.762 0.341 0.000 1.458 63 H HN 1.038 nan 8.280 nan 0.000 0.572 64 G N 3.003 112.081 108.800 0.464 0.000 2.176 64 G HA2 -0.204 3.756 3.960 0.001 0.000 0.232 64 G HA3 -0.204 3.756 3.960 0.001 0.000 0.232 64 G C -0.473 174.593 174.900 0.277 0.000 0.986 64 G CA -0.234 45.080 45.100 0.357 0.000 0.643 64 G HN 0.727 nan 8.290 nan 0.000 0.522 65 H N -0.613 118.557 119.070 0.167 0.000 2.906 65 H HA 0.732 5.288 4.556 0.001 0.000 0.324 65 H C 0.880 176.249 175.328 0.069 0.000 0.973 65 H CA 0.327 56.458 56.048 0.138 0.000 1.321 65 H CB 1.495 31.374 29.762 0.195 0.000 1.535 65 H HN 0.286 nan 8.280 nan 0.000 0.518 66 A N 2.788 125.654 122.820 0.077 0.000 1.832 66 A HA 0.380 4.700 4.320 0.001 0.000 0.214 66 A C 1.595 179.126 177.584 -0.089 0.000 1.204 66 A CA 1.159 53.187 52.037 -0.016 0.000 0.606 66 A CB -0.508 18.446 19.000 -0.077 0.000 0.849 66 A HN 1.122 nan 8.150 nan 0.000 0.445 67 G N -0.901 107.715 108.800 -0.307 0.000 2.192 67 G HA2 0.035 3.995 3.960 0.001 0.000 0.152 67 G HA3 0.035 3.995 3.960 0.001 0.000 0.152 67 G C -0.470 173.751 174.900 -1.132 0.000 1.057 67 G CA 0.096 44.824 45.100 -0.621 0.000 0.748 67 G HN 0.537 nan 8.290 nan 0.000 0.488 68 E N -0.853 118.732 120.200 -1.026 0.000 2.299 68 E HA 0.712 5.062 4.350 0.001 0.000 0.265 68 E C -1.183 175.179 176.600 -0.397 0.000 0.911 68 E CA -1.184 54.839 56.400 -0.628 0.000 0.789 68 E CB 2.686 32.208 29.700 -0.298 0.000 1.246 68 E HN 0.141 nan 8.360 nan 0.000 0.427 69 L N 2.199 123.354 121.223 -0.113 0.000 2.318 69 L HA 0.309 4.649 4.340 0.001 0.000 0.277 69 L C -1.486 175.387 176.870 0.004 0.000 1.008 69 L CA -0.650 54.244 54.840 0.091 0.000 0.846 69 L CB 1.396 43.516 42.059 0.102 0.000 1.220 69 L HN 0.283 nan 8.230 nan 0.000 0.423 70 V N 6.195 126.120 119.914 0.018 0.000 2.432 70 V HA 0.434 4.554 4.120 0.001 0.000 0.275 70 V C -0.169 175.910 176.094 -0.024 0.000 1.043 70 V CA -0.435 61.844 62.300 -0.035 0.000 0.925 70 V CB 1.236 33.024 31.823 -0.058 0.000 0.985 70 V HN 0.510 nan 8.190 nan 0.000 0.466 71 L N 4.856 126.019 121.223 -0.100 0.000 2.346 71 L HA 1.014 5.355 4.340 0.001 0.000 0.276 71 L C 0.600 177.241 176.870 -0.382 0.000 1.006 71 L CA 0.434 55.160 54.840 -0.190 0.000 0.817 71 L CB 1.618 43.517 42.059 -0.268 0.000 1.272 71 L HN 0.870 nan 8.230 nan 0.000 0.421 72 G N 0.313 108.889 108.800 -0.372 0.000 2.435 72 G HA2 0.268 4.228 3.960 0.001 0.000 0.228 72 G HA3 0.268 4.228 3.960 0.001 0.000 0.228 72 G C -1.574 173.227 174.900 -0.165 0.000 1.198 72 G CA -0.571 44.324 45.100 -0.342 0.000 0.948 72 G HN 0.435 nan 8.290 nan 0.000 0.487 73 H N -0.824 118.289 119.070 0.072 0.000 2.622 73 H HA 0.770 5.327 4.556 0.001 0.000 0.363 73 H C -1.274 174.076 175.328 0.036 0.000 1.151 73 H CA -0.367 55.746 56.048 0.109 0.000 1.184 73 H CB 2.225 32.049 29.762 0.103 0.000 1.643 73 H HN 0.314 nan 8.280 nan 0.000 0.531 74 L N 2.780 124.109 121.223 0.176 0.000 2.528 74 L HA 0.134 4.474 4.340 0.001 0.000 0.267 74 L C -0.286 176.633 176.870 0.081 0.000 0.961 74 L CA -0.234 54.645 54.840 0.065 0.000 0.866 74 L CB 1.387 43.429 42.059 -0.028 0.000 1.248 74 L HN 0.631 nan 8.230 nan 0.000 0.404 75 Q N 3.055 122.888 119.800 0.054 0.000 2.475 75 Q HA -0.204 4.136 4.340 0.001 0.000 0.280 75 Q C 1.042 177.073 176.000 0.052 0.000 1.234 75 Q CA 1.130 56.959 55.803 0.044 0.000 0.873 75 Q CB -1.797 26.969 28.738 0.045 0.000 1.256 75 Q HN 1.256 nan 8.270 nan 0.000 0.475 76 G N -1.679 107.155 108.800 0.057 0.000 2.179 76 G HA2 -0.317 3.643 3.960 0.001 0.000 0.257 76 G HA3 -0.317 3.643 3.960 0.001 0.000 0.257 76 G C 0.136 175.112 174.900 0.127 0.000 1.010 76 G CA 0.383 45.496 45.100 0.021 0.000 0.736 76 G HN 0.414 nan 8.290 nan 0.000 0.513 77 V N 2.097 122.148 119.914 0.228 0.000 2.417 77 V HA 0.501 4.621 4.120 0.001 0.000 0.291 77 V C -1.532 174.756 176.094 0.323 0.000 1.024 77 V CA -1.813 60.629 62.300 0.237 0.000 0.861 77 V CB 2.073 33.981 31.823 0.142 0.000 0.985 77 V HN 0.195 nan 8.190 nan 0.000 0.436 78 P HA 0.153 nan 4.420 nan 0.000 0.267 78 P C -0.821 176.509 177.300 0.049 0.000 1.205 78 P CA 0.332 63.384 63.100 -0.079 0.000 0.765 78 P CB 1.546 33.041 31.700 -0.341 0.000 0.828 79 V N 4.436 124.495 119.914 0.241 0.000 2.888 79 V HA 0.256 4.376 4.120 0.001 0.000 0.309 79 V C -0.485 175.774 176.094 0.274 0.000 1.114 79 V CA -0.891 61.546 62.300 0.227 0.000 0.940 79 V CB 2.894 34.831 31.823 0.189 0.000 1.021 79 V HN 0.395 nan 8.190 nan 0.000 0.426 80 V N 5.711 125.750 119.914 0.209 0.000 2.350 80 V HA 0.584 4.704 4.120 0.001 0.000 0.285 80 V C -0.464 175.720 176.094 0.150 0.000 1.014 80 V CA -0.202 62.219 62.300 0.202 0.000 0.831 80 V CB 1.125 33.088 31.823 0.235 0.000 1.000 80 V HN 1.036 nan 8.190 nan 0.000 0.433 81 C N 8.216 127.614 119.300 0.162 0.000 2.322 81 C HA 0.613 5.073 4.460 0.001 0.000 0.324 81 C C 0.147 175.277 174.990 0.233 0.000 1.284 81 C CA -0.737 58.379 59.018 0.164 0.000 1.606 81 C CB 0.743 28.493 27.740 0.016 0.000 2.251 81 C HN 0.976 nan 8.230 nan 0.000 0.502 82 M N 5.956 125.757 119.600 0.334 0.000 2.151 82 M HA 0.256 4.736 4.480 0.001 0.000 0.349 82 M C -0.005 176.453 176.300 0.264 0.000 1.284 82 M CA 0.198 55.759 55.300 0.435 0.000 1.173 82 M CB 0.334 33.288 32.600 0.589 0.000 1.469 82 M HN 0.593 nan 8.290 nan 0.000 0.439 83 K N 3.393 123.878 120.400 0.141 0.000 2.220 83 K HA 0.463 4.783 4.320 0.001 0.000 0.283 83 K C 0.100 176.728 176.600 0.046 0.000 1.098 83 K CA -0.217 56.081 56.287 0.020 0.000 0.928 83 K CB 0.289 32.748 32.500 -0.069 0.000 1.214 83 K HN 0.928 nan 8.250 nan 0.000 0.442 84 G N 2.391 111.242 108.800 0.084 0.000 2.906 84 G HA2 -0.162 3.799 3.960 0.001 0.000 0.686 84 G HA3 -0.162 3.799 3.960 0.001 0.000 0.686 84 G C -0.719 174.450 174.900 0.448 0.000 1.170 84 G CA -1.039 44.183 45.100 0.204 0.000 0.775 84 G HN 0.653 nan 8.290 nan 0.000 0.630 85 R N 0.793 121.656 120.500 0.606 0.000 3.055 85 R HA 0.926 5.266 4.340 0.001 0.000 0.231 85 R C 0.485 176.899 176.300 0.190 0.000 1.443 85 R CA -0.554 55.723 56.100 0.295 0.000 1.063 85 R CB 0.987 31.343 30.300 0.093 0.000 1.514 85 R HN 1.493 nan 8.270 nan 0.000 0.510 86 G N -0.350 108.409 108.800 -0.068 0.000 2.495 86 G HA2 0.579 4.539 3.960 0.001 0.000 0.318 86 G HA3 0.579 4.539 3.960 0.001 0.000 0.318 86 G C -1.509 173.233 174.900 -0.265 0.000 1.257 86 G CA -0.567 44.484 45.100 -0.081 0.000 0.962 86 G HN 0.526 nan 8.290 nan 0.000 0.483 87 H N 0.597 119.460 119.070 -0.345 0.000 2.737 87 H HA 0.423 4.979 4.556 0.001 0.000 0.358 87 H C 0.438 175.535 175.328 -0.386 0.000 1.187 87 H CA -0.953 54.814 56.048 -0.469 0.000 1.221 87 H CB 1.681 30.765 29.762 -1.131 0.000 1.799 87 H HN 0.374 nan 8.280 nan 0.000 0.568 88 F N 1.604 121.423 119.950 -0.217 0.000 2.084 88 F HA -0.220 4.308 4.527 0.000 0.000 0.296 88 F C 1.907 177.630 175.800 -0.128 0.000 1.111 88 F CA 1.290 59.211 58.000 -0.133 0.000 1.224 88 F CB -0.514 38.455 39.000 -0.052 0.000 0.991 88 F HN 0.685 nan 8.300 nan 0.000 0.471 89 Y N 0.368 120.649 120.300 -0.032 0.000 2.738 89 Y HA -0.095 4.456 4.550 0.001 0.000 0.293 89 Y C 1.646 177.397 175.900 -0.248 0.000 1.156 89 Y CA 0.903 58.880 58.100 -0.206 0.000 1.410 89 Y CB -2.080 36.325 38.460 -0.092 0.000 0.966 89 Y HN 0.326 nan 8.280 nan 0.000 0.568 90 E N 0.468 120.497 120.200 -0.284 0.000 2.427 90 E HA 0.109 4.459 4.350 0.001 0.000 0.196 90 E C 1.618 178.111 176.600 -0.179 0.000 1.028 90 E CA 0.501 56.804 56.400 -0.161 0.000 0.864 90 E CB -0.272 29.312 29.700 -0.194 0.000 0.813 90 E HN 0.734 nan 8.360 nan 0.000 0.514 91 G N 1.578 110.193 108.800 -0.310 0.000 2.132 91 G HA2 -0.298 3.662 3.960 0.001 0.000 0.228 91 G HA3 -0.298 3.662 3.960 0.001 0.000 0.228 91 G C 0.618 175.386 174.900 -0.220 0.000 1.000 91 G CA 0.123 45.047 45.100 -0.293 0.000 0.693 91 G HN 0.206 nan 8.290 nan 0.000 0.515 92 R N -0.042 120.331 120.500 -0.212 0.000 2.543 92 R HA 0.464 4.804 4.340 0.001 0.000 0.323 92 R C 1.255 177.503 176.300 -0.087 0.000 1.002 92 R CA 0.483 56.508 56.100 -0.126 0.000 1.106 92 R CB 0.599 30.839 30.300 -0.101 0.000 1.280 92 R HN 1.518 nan 8.270 nan 0.000 0.549 93 G N 0.915 109.657 108.800 -0.096 0.000 2.746 93 G HA2 -0.242 3.718 3.960 0.001 0.000 0.685 93 G HA3 -0.242 3.718 3.960 0.001 0.000 0.685 93 G C 0.495 175.491 174.900 0.161 0.000 1.350 93 G CA -0.667 44.475 45.100 0.071 0.000 0.837 93 G HN -0.025 nan 8.290 nan 0.000 0.564 94 M N 1.016 120.741 119.600 0.208 0.000 2.539 94 M HA -0.045 4.435 4.480 0.001 0.000 0.261 94 M C 2.540 178.848 176.300 0.012 0.000 1.069 94 M CA 2.204 57.573 55.300 0.115 0.000 1.081 94 M CB -1.577 31.046 32.600 0.038 0.000 1.412 94 M HN 0.990 nan 8.290 nan 0.000 0.482 95 T N -2.681 111.866 114.554 -0.012 0.000 3.129 95 T HA 0.114 4.464 4.350 0.001 0.000 0.251 95 T C 1.668 176.304 174.700 -0.107 0.000 1.117 95 T CA -0.070 61.988 62.100 -0.069 0.000 1.034 95 T CB -0.554 68.273 68.868 -0.067 0.000 0.968 95 T HN 0.372 nan 8.240 nan 0.000 0.526 96 I N 0.185 120.700 120.570 -0.092 0.000 2.315 96 I HA -0.142 4.028 4.170 0.001 0.000 0.251 96 I C 1.685 177.682 176.117 -0.200 0.000 1.125 96 I CA 1.353 62.574 61.300 -0.132 0.000 1.392 96 I CB -0.012 37.920 38.000 -0.115 0.000 1.065 96 I HN 0.233 nan 8.210 nan 0.000 0.424 97 M N -0.827 118.650 119.600 -0.206 0.000 2.414 97 M HA 0.028 4.508 4.480 0.001 0.000 0.251 97 M C 1.986 178.086 176.300 -0.334 0.000 1.116 97 M CA 0.557 55.690 55.300 -0.278 0.000 1.056 97 M CB -0.589 31.881 32.600 -0.216 0.000 1.388 97 M HN 0.144 nan 8.290 nan 0.000 0.487 98 T N 1.344 115.731 114.554 -0.278 0.000 2.580 98 T HA -0.191 4.159 4.350 0.001 0.000 0.265 98 T C 1.345 175.793 174.700 -0.419 0.000 1.063 98 T CA 1.920 63.837 62.100 -0.306 0.000 1.170 98 T CB -0.316 68.403 68.868 -0.248 0.000 0.863 98 T HN 0.305 nan 8.240 nan 0.000 0.418 99 D N 1.143 121.295 120.400 -0.413 0.000 2.158 99 D HA -0.097 4.543 4.640 0.001 0.000 0.197 99 D C 2.318 178.260 176.300 -0.597 0.000 0.995 99 D CA 1.313 55.041 54.000 -0.453 0.000 0.846 99 D CB -0.451 40.151 40.800 -0.330 0.000 0.941 99 D HN 0.433 nan 8.370 nan 0.000 0.456 100 A N 0.769 123.103 122.820 -0.810 0.000 1.845 100 A HA -0.181 4.139 4.320 0.001 0.000 0.215 100 A C 2.246 179.222 177.584 -1.013 0.000 1.195 100 A CA 1.098 52.388 52.037 -1.246 0.000 0.616 100 A CB -0.717 17.498 19.000 -1.307 0.000 0.832 100 A HN 0.111 nan 8.150 nan 0.000 0.443 101 I N -0.049 120.110 120.570 -0.684 0.000 2.208 101 I HA -0.223 3.947 4.170 0.001 0.000 0.245 101 I C 2.550 178.472 176.117 -0.324 0.000 1.097 101 I CA 1.435 62.485 61.300 -0.416 0.000 1.363 101 I CB -0.502 37.380 38.000 -0.197 0.000 1.051 101 I HN 0.257 nan 8.210 nan 0.000 0.413 102 R N -0.738 119.505 120.500 -0.428 0.000 2.159 102 R HA -0.138 4.202 4.340 0.001 0.000 0.237 102 R C 2.155 178.317 176.300 -0.229 0.000 1.131 102 R CA 1.707 57.526 56.100 -0.469 0.000 0.982 102 R CB -0.639 29.062 30.300 -0.998 0.000 0.868 102 R HN 0.369 nan 8.270 nan 0.000 0.453 103 T N 0.742 115.148 114.554 -0.247 0.000 2.737 103 T HA -0.082 4.268 4.350 0.001 0.000 0.265 103 T C 1.321 176.092 174.700 0.118 0.000 1.038 103 T CA 1.109 63.190 62.100 -0.033 0.000 1.144 103 T CB -0.198 68.697 68.868 0.045 0.000 0.866 103 T HN 0.038 nan 8.240 nan 0.000 0.434 104 F N 2.004 121.988 119.950 0.057 0.000 2.087 104 F HA -0.092 4.435 4.527 0.001 0.000 0.299 104 F C 2.365 178.191 175.800 0.044 0.000 1.100 104 F CA 0.979 59.017 58.000 0.063 0.000 1.226 104 F CB -1.098 37.918 39.000 0.028 0.000 0.983 104 F HN 0.057 nan 8.300 nan 0.000 0.479 105 K N 0.881 121.413 120.400 0.221 0.000 2.020 105 K HA -0.168 4.153 4.320 0.001 0.000 0.212 105 K C 2.045 178.728 176.600 0.137 0.000 1.050 105 K CA 1.529 57.901 56.287 0.141 0.000 0.929 105 K CB -0.843 31.720 32.500 0.105 0.000 0.714 105 K HN 0.293 nan 8.250 nan 0.000 0.443 106 L N 0.134 121.454 121.223 0.161 0.000 2.046 106 L HA -0.140 4.201 4.340 0.001 0.000 0.208 106 L C 2.359 179.302 176.870 0.122 0.000 1.077 106 L CA 0.994 55.919 54.840 0.142 0.000 0.747 106 L CB -0.446 41.714 42.059 0.168 0.000 0.896 106 L HN 0.179 nan 8.230 nan 0.000 0.432 107 L N -0.183 121.133 121.223 0.155 0.000 2.263 107 L HA -0.197 4.144 4.340 0.001 0.000 0.216 107 L C 1.615 178.533 176.870 0.080 0.000 1.111 107 L CA 1.263 56.190 54.840 0.144 0.000 0.773 107 L CB -0.578 41.609 42.059 0.214 0.000 0.906 107 L HN 0.613 nan 8.230 nan 0.000 0.439 108 G N -2.391 106.453 108.800 0.073 0.000 2.192 108 G HA2 -0.219 3.741 3.960 0.001 0.000 0.193 108 G HA3 -0.219 3.741 3.960 0.001 0.000 0.193 108 G C 0.318 175.229 174.900 0.018 0.000 0.999 108 G CA -0.173 44.945 45.100 0.030 0.000 0.659 108 G HN 0.230 nan 8.290 nan 0.000 0.503 109 C N 1.739 121.060 119.300 0.036 0.000 2.641 109 C HA 0.372 4.832 4.460 0.001 0.000 0.412 109 C C 1.853 176.852 174.990 0.014 0.000 1.312 109 C CA 1.077 60.099 59.018 0.007 0.000 1.838 109 C CB 0.404 28.142 27.740 -0.003 0.000 2.682 109 C HN 0.725 nan 8.230 nan 0.000 0.627 110 E N 0.853 121.057 120.200 0.007 0.000 2.489 110 E HA 0.357 4.707 4.350 0.001 0.000 0.204 110 E C -0.218 176.414 176.600 0.053 0.000 1.006 110 E CA -0.060 56.364 56.400 0.040 0.000 0.936 110 E CB 0.150 29.885 29.700 0.059 0.000 1.002 110 E HN 0.593 nan 8.360 nan 0.000 0.488 111 L N -1.298 119.917 121.223 -0.013 0.000 2.612 111 L HA 0.508 4.848 4.340 0.001 0.000 0.256 111 L C -2.140 174.636 176.870 -0.156 0.000 0.949 111 L CA -1.256 53.551 54.840 -0.055 0.000 0.867 111 L CB 1.872 43.865 42.059 -0.109 0.000 1.417 111 L HN -0.023 nan 8.230 nan 0.000 0.414 112 L N 2.824 123.950 121.223 -0.162 0.000 2.287 112 L HA 0.594 4.935 4.340 0.001 0.000 0.287 112 L C -1.455 175.262 176.870 -0.256 0.000 1.022 112 L CA -0.094 54.622 54.840 -0.206 0.000 0.814 112 L CB 1.125 43.130 42.059 -0.091 0.000 1.217 112 L HN 0.697 nan 8.230 nan 0.000 0.420 113 F N 6.240 125.872 119.950 -0.529 0.000 2.303 113 F HA 0.343 4.871 4.527 0.000 0.000 0.368 113 F C -0.040 175.602 175.800 -0.264 0.000 1.105 113 F CA -0.604 57.086 58.000 -0.517 0.000 1.153 113 F CB 0.507 38.907 39.000 -1.000 0.000 1.362 113 F HN 0.639 nan 8.300 nan 0.000 0.511 114 C N 6.243 125.551 119.300 0.014 0.000 2.325 114 C HA 0.651 5.111 4.460 0.001 0.000 0.347 114 C C 0.441 175.564 174.990 0.222 0.000 1.263 114 C CA -0.053 59.030 59.018 0.108 0.000 1.806 114 C CB -0.760 26.987 27.740 0.012 0.000 2.405 114 C HN 0.902 nan 8.230 nan 0.000 0.537 115 T N 4.096 118.812 114.554 0.269 0.000 2.940 115 T HA 0.785 5.135 4.350 0.001 0.000 0.288 115 T C -0.850 173.972 174.700 0.202 0.000 1.033 115 T CA -0.594 61.697 62.100 0.319 0.000 1.033 115 T CB 1.623 70.606 68.868 0.192 0.000 1.079 115 T HN 1.012 nan 8.240 nan 0.000 0.496 116 N N -0.255 118.595 118.700 0.250 0.000 3.049 116 N HA 0.355 5.096 4.740 0.001 0.000 0.244 116 N C -1.626 174.051 175.510 0.278 0.000 1.203 116 N CA -0.809 52.375 53.050 0.224 0.000 0.945 116 N CB 1.362 39.948 38.487 0.165 0.000 1.616 116 N HN 1.022 nan 8.380 nan 0.000 0.505 117 A N 0.573 123.565 122.820 0.287 0.000 2.328 117 A HA 0.845 5.166 4.320 0.001 0.000 0.284 117 A C 0.067 177.834 177.584 0.305 0.000 1.160 117 A CA 0.259 52.464 52.037 0.280 0.000 0.818 117 A CB 0.224 19.387 19.000 0.271 0.000 1.087 117 A HN 1.170 nan 8.150 nan 0.000 0.504 118 A N 1.539 124.519 122.820 0.266 0.000 2.524 118 A HA 0.921 5.242 4.320 0.001 0.000 0.289 118 A C 0.105 177.793 177.584 0.174 0.000 1.248 118 A CA -0.187 52.011 52.037 0.268 0.000 0.712 118 A CB 0.889 20.090 19.000 0.336 0.000 1.312 118 A HN 1.831 nan 8.150 nan 0.000 0.441 119 G N -0.416 108.461 108.800 0.128 0.000 2.432 119 G HA2 0.528 4.488 3.960 0.001 0.000 0.331 119 G HA3 0.528 4.488 3.960 0.001 0.000 0.331 119 G C -0.330 174.588 174.900 0.030 0.000 1.170 119 G CA 0.185 45.321 45.100 0.059 0.000 0.943 119 G HN 1.016 nan 8.290 nan 0.000 0.483 120 S N 0.147 115.854 115.700 0.011 0.000 2.554 120 S HA 0.388 4.859 4.470 0.001 0.000 0.278 120 S C 0.894 175.481 174.600 -0.021 0.000 1.242 120 S CA -0.756 57.444 58.200 0.001 0.000 1.051 120 S CB 0.793 63.995 63.200 0.004 0.000 0.986 120 S HN 0.409 nan 8.310 nan 0.000 0.502 121 L N 3.820 125.028 121.223 -0.026 0.000 2.693 121 L HA 0.365 4.706 4.340 0.001 0.000 0.235 121 L C 0.456 177.311 176.870 -0.026 0.000 1.127 121 L CA 0.016 54.834 54.840 -0.036 0.000 0.914 121 L CB 0.088 42.117 42.059 -0.049 0.000 1.193 121 L HN 0.472 nan 8.230 nan 0.000 0.502 122 R N 0.075 120.564 120.500 -0.018 0.000 2.439 122 R HA 0.298 4.638 4.340 0.001 0.000 0.310 122 R C -2.031 174.262 176.300 -0.011 0.000 0.955 122 R CA -1.747 54.345 56.100 -0.013 0.000 0.853 122 R CB 1.541 31.836 30.300 -0.008 0.000 1.171 122 R HN -0.259 nan 8.270 nan 0.000 0.449 123 P HA -0.197 nan 4.420 nan 0.000 0.220 123 P C 0.355 177.651 177.300 -0.006 0.000 1.148 123 P CA 1.165 64.258 63.100 -0.011 0.000 0.803 123 P CB 0.314 32.007 31.700 -0.011 0.000 0.782 124 E N -0.923 119.275 120.200 -0.004 0.000 2.110 124 E HA -0.070 4.280 4.350 0.001 0.000 0.193 124 E C 0.272 176.873 176.600 0.002 0.000 0.988 124 E CA 0.718 57.118 56.400 -0.001 0.000 0.804 124 E CB -0.570 29.130 29.700 0.000 0.000 0.745 124 E HN 0.036 nan 8.360 nan 0.000 0.458 125 V N 1.566 121.481 119.914 0.002 0.000 2.370 125 V HA 0.475 4.595 4.120 0.001 0.000 0.279 125 V C 0.482 176.577 176.094 0.002 0.000 1.029 125 V CA -0.250 62.053 62.300 0.005 0.000 0.870 125 V CB 1.211 33.039 31.823 0.008 0.000 0.984 125 V HN 0.294 nan 8.190 nan 0.000 0.451 126 G N 2.899 111.700 108.800 0.002 0.000 2.887 126 G HA2 0.697 4.657 3.960 0.001 0.000 0.277 126 G HA3 0.697 4.657 3.960 0.001 0.000 0.277 126 G C -0.107 174.794 174.900 0.001 0.000 1.346 126 G CA -0.414 44.686 45.100 -0.001 0.000 1.058 126 G HN 1.009 nan 8.290 nan 0.000 0.535 127 A N -1.578 121.242 122.820 -0.001 0.000 2.565 127 A HA 0.485 4.806 4.320 0.001 0.000 0.237 127 A C 1.561 179.145 177.584 -0.000 0.000 1.053 127 A CA 1.560 53.599 52.037 0.003 0.000 0.755 127 A CB -0.511 18.488 19.000 -0.002 0.000 0.980 127 A HN 2.602 nan 8.150 nan 0.000 0.506 128 G N 1.595 110.397 108.800 0.003 0.000 2.195 128 G HA2 -0.194 3.766 3.960 0.001 0.000 0.246 128 G HA3 -0.194 3.766 3.960 0.001 0.000 0.246 128 G C 0.506 175.384 174.900 -0.037 0.000 0.984 128 G CA 0.354 45.447 45.100 -0.012 0.000 0.633 128 G HN 1.205 nan 8.290 nan 0.000 0.525 129 S N 0.241 115.926 115.700 -0.025 0.000 2.617 129 S HA 0.732 5.203 4.470 0.001 0.000 0.269 129 S C 0.323 174.884 174.600 -0.066 0.000 1.292 129 S CA -0.298 57.879 58.200 -0.039 0.000 1.010 129 S CB 1.360 64.555 63.200 -0.008 0.000 0.944 129 S HN 0.419 nan 8.310 nan 0.000 0.536 130 L N 1.934 123.098 121.223 -0.098 0.000 2.334 130 L HA 0.674 5.015 4.340 0.001 0.000 0.276 130 L C -1.047 175.786 176.870 -0.063 0.000 1.014 130 L CA -0.817 53.927 54.840 -0.159 0.000 0.815 130 L CB 1.669 43.543 42.059 -0.308 0.000 1.268 130 L HN 0.308 nan 8.230 nan 0.000 0.428 131 V N 1.762 121.643 119.914 -0.055 0.000 2.577 131 V HA 0.511 4.631 4.120 0.001 0.000 0.303 131 V C 0.014 176.096 176.094 -0.021 0.000 1.042 131 V CA -0.676 61.617 62.300 -0.011 0.000 0.872 131 V CB 1.871 33.707 31.823 0.021 0.000 0.998 131 V HN 0.842 nan 8.190 nan 0.000 0.423 132 A N 6.237 129.043 122.820 -0.022 0.000 2.316 132 A HA 0.703 5.023 4.320 0.001 0.000 0.311 132 A C -0.176 177.374 177.584 -0.057 0.000 1.339 132 A CA -0.348 51.663 52.037 -0.043 0.000 0.960 132 A CB -0.140 18.839 19.000 -0.035 0.000 1.152 132 A HN 0.843 nan 8.150 nan 0.000 0.547 133 L N 2.670 123.841 121.223 -0.088 0.000 2.453 133 L HA 0.164 4.504 4.340 0.001 0.000 0.272 133 L C 1.417 178.093 176.870 -0.322 0.000 1.182 133 L CA 0.022 54.737 54.840 -0.208 0.000 0.858 133 L CB 0.550 42.429 42.059 -0.301 0.000 1.120 133 L HN 0.929 nan 8.230 nan 0.000 0.474 134 K N -0.491 119.716 120.400 -0.323 0.000 2.402 134 K HA 0.362 4.682 4.320 0.001 0.000 0.204 134 K C -0.356 176.096 176.600 -0.247 0.000 1.056 134 K CA -0.325 55.840 56.287 -0.204 0.000 1.069 134 K CB 0.787 33.243 32.500 -0.073 0.000 0.888 134 K HN 0.551 nan 8.250 nan 0.000 0.546 135 D N 0.139 120.215 120.400 -0.540 0.000 2.972 135 D HA 0.085 4.725 4.640 0.001 0.000 0.294 135 D C -1.771 174.401 176.300 -0.212 0.000 1.211 135 D CA -0.493 53.345 54.000 -0.270 0.000 0.732 135 D CB 0.901 41.652 40.800 -0.081 0.000 1.257 135 D HN 0.301 nan 8.370 nan 0.000 0.435 136 H N -0.844 118.267 119.070 0.070 0.000 3.008 136 H HA 0.657 5.213 4.556 0.001 0.000 0.354 136 H C -1.006 174.400 175.328 0.130 0.000 1.252 136 H CA -0.932 55.206 56.048 0.150 0.000 1.117 136 H CB 1.213 31.168 29.762 0.322 0.000 1.857 136 H HN 0.279 nan 8.280 nan 0.000 0.547 137 I N 2.657 123.450 120.570 0.372 0.000 2.420 137 I HA 0.086 4.256 4.170 0.001 0.000 0.282 137 I C -0.260 176.007 176.117 0.250 0.000 1.019 137 I CA -0.666 60.781 61.300 0.246 0.000 1.130 137 I CB 1.301 39.360 38.000 0.097 0.000 1.262 137 I HN 0.481 nan 8.210 nan 0.000 0.454 138 N N 3.749 122.612 118.700 0.273 0.000 2.497 138 N HA 0.181 4.921 4.740 0.001 0.000 0.268 138 N C 0.342 175.884 175.510 0.053 0.000 1.171 138 N CA 0.585 53.710 53.050 0.126 0.000 0.948 138 N CB 1.117 39.660 38.487 0.093 0.000 1.069 138 N HN 0.508 nan 8.380 nan 0.000 0.460 139 T N 2.228 116.790 114.554 0.014 0.000 2.975 139 T HA 0.220 4.571 4.350 0.001 0.000 0.261 139 T C 0.461 175.104 174.700 -0.095 0.000 0.984 139 T CA -0.164 61.933 62.100 -0.005 0.000 0.911 139 T CB 0.037 68.940 68.868 0.058 0.000 1.127 139 T HN 0.471 nan 8.240 nan 0.000 0.514 140 M N 3.397 122.894 119.600 -0.173 0.000 2.248 140 M HA 0.229 4.710 4.480 0.001 0.000 0.337 140 M C -2.191 173.906 176.300 -0.337 0.000 1.121 140 M CA -1.568 53.495 55.300 -0.396 0.000 1.155 140 M CB -0.021 32.236 32.600 -0.571 0.000 1.514 140 M HN -0.145 nan 8.290 nan 0.000 0.452 141 P HA 0.202 nan 4.420 nan 0.000 0.276 141 P C 0.234 177.448 177.300 -0.143 0.000 1.253 141 P CA 0.518 63.509 63.100 -0.182 0.000 0.766 141 P CB 0.408 32.058 31.700 -0.083 0.000 0.845 142 G N 3.082 111.835 108.800 -0.078 0.000 2.725 142 G HA2 -0.013 3.947 3.960 0.001 0.000 0.220 142 G HA3 -0.013 3.947 3.960 0.001 0.000 0.220 142 G C -0.512 174.358 174.900 -0.049 0.000 1.357 142 G CA -0.114 44.960 45.100 -0.042 0.000 0.866 142 G HN 0.898 nan 8.290 nan 0.000 0.548 143 T N -3.016 111.527 114.554 -0.019 0.000 2.864 143 T HA 0.749 5.100 4.350 0.001 0.000 0.299 143 T C -1.842 172.858 174.700 -0.001 0.000 1.166 143 T CA -0.561 61.534 62.100 -0.008 0.000 1.007 143 T CB 2.411 71.290 68.868 0.018 0.000 1.219 143 T HN 0.367 nan 8.240 nan 0.000 0.506 144 P HA 0.021 nan 4.420 nan 0.000 0.216 144 P C 1.153 178.421 177.300 -0.053 0.000 1.150 144 P CA 0.984 64.069 63.100 -0.025 0.000 0.837 144 P CB -0.053 31.628 31.700 -0.032 0.000 0.786 145 M N -1.828 117.747 119.600 -0.042 0.000 2.561 145 M HA 0.030 4.510 4.480 0.001 0.000 0.238 145 M C 0.008 176.266 176.300 -0.070 0.000 1.131 145 M CA -0.149 55.072 55.300 -0.132 0.000 1.046 145 M CB -0.733 31.746 32.600 -0.201 0.000 1.532 145 M HN -0.358 nan 8.290 nan 0.000 0.497 146 V N 1.444 121.345 119.914 -0.021 0.000 2.509 146 V HA 0.396 4.516 4.120 0.001 0.000 0.297 146 V C 1.029 177.116 176.094 -0.011 0.000 1.014 146 V CA 0.775 63.070 62.300 -0.007 0.000 1.127 146 V CB -1.087 30.740 31.823 0.007 0.000 0.925 146 V HN 0.691 nan 8.190 nan 0.000 0.480 147 G N 3.890 112.685 108.800 -0.008 0.000 2.331 147 G HA2 -0.027 3.934 3.960 0.001 0.000 0.402 147 G HA3 -0.027 3.934 3.960 0.001 0.000 0.402 147 G C -0.928 173.981 174.900 0.014 0.000 1.275 147 G CA -1.068 44.038 45.100 0.009 0.000 1.003 147 G HN 0.651 nan 8.290 nan 0.000 0.500 148 L N 0.715 121.979 121.223 0.068 0.000 2.514 148 L HA 0.183 4.523 4.340 0.001 0.000 0.280 148 L C 0.953 177.866 176.870 0.071 0.000 1.223 148 L CA -0.244 54.668 54.840 0.121 0.000 0.864 148 L CB 0.412 42.636 42.059 0.276 0.000 1.118 148 L HN 0.662 nan 8.230 nan 0.000 0.494 149 N N 1.159 119.846 118.700 -0.021 0.000 2.518 149 N HA 0.027 4.768 4.740 0.001 0.000 0.283 149 N C -0.597 174.716 175.510 -0.329 0.000 1.119 149 N CA -0.398 52.569 53.050 -0.138 0.000 0.983 149 N CB 0.855 39.267 38.487 -0.125 0.000 1.139 149 N HN 0.416 nan 8.380 nan 0.000 0.465 150 D N 2.380 122.553 120.400 -0.378 0.000 2.494 150 D HA 0.082 4.723 4.640 0.001 0.000 0.217 150 D C 0.047 176.143 176.300 -0.340 0.000 1.153 150 D CA -0.223 53.383 54.000 -0.657 0.000 0.954 150 D CB 0.115 40.688 40.800 -0.378 0.000 1.034 150 D HN 0.535 nan 8.370 nan 0.000 0.518 151 D N 2.472 122.667 120.400 -0.341 0.000 2.276 151 D HA -0.239 4.401 4.640 0.001 0.000 0.200 151 D C 1.661 177.811 176.300 -0.251 0.000 1.004 151 D CA 0.904 54.774 54.000 -0.216 0.000 0.898 151 D CB 0.248 40.950 40.800 -0.163 0.000 0.906 151 D HN 0.517 nan 8.370 nan 0.000 0.457 152 R N -0.640 119.650 120.500 -0.350 0.000 2.105 152 R HA -0.113 4.228 4.340 0.001 0.000 0.239 152 R C 2.031 177.946 176.300 -0.642 0.000 1.135 152 R CA 1.056 56.844 56.100 -0.520 0.000 0.967 152 R CB -0.178 29.684 30.300 -0.728 0.000 0.861 152 R HN 0.251 nan 8.270 nan 0.000 0.442 153 F N -1.253 118.550 119.950 -0.245 0.000 2.559 153 F HA 0.315 4.842 4.527 0.001 0.000 0.286 153 F C 1.328 176.841 175.800 -0.478 0.000 1.108 153 F CA 0.457 58.286 58.000 -0.286 0.000 1.436 153 F CB 0.417 39.277 39.000 -0.233 0.000 1.130 153 F HN 0.026 nan 8.300 nan 0.000 0.584 154 G N -0.822 107.731 108.800 -0.412 0.000 2.682 154 G HA2 0.464 4.425 3.960 0.001 0.000 0.303 154 G HA3 0.464 4.425 3.960 0.001 0.000 0.303 154 G C -1.438 173.318 174.900 -0.239 0.000 1.341 154 G CA -0.728 43.938 45.100 -0.723 0.000 0.784 154 G HN -0.065 nan 8.290 nan 0.000 0.497 155 E N -0.818 119.311 120.200 -0.118 0.000 2.254 155 E HA 0.367 4.717 4.350 0.001 0.000 0.261 155 E C 1.157 177.819 176.600 0.103 0.000 1.051 155 E CA -0.846 55.571 56.400 0.027 0.000 0.902 155 E CB 2.127 31.864 29.700 0.062 0.000 1.168 155 E HN 0.439 nan 8.360 nan 0.000 0.423 156 R N 0.746 121.211 120.500 -0.059 0.000 2.083 156 R HA -0.085 4.256 4.340 0.001 0.000 0.237 156 R C -0.183 175.924 176.300 -0.321 0.000 1.137 156 R CA 1.680 57.586 56.100 -0.323 0.000 0.951 156 R CB -0.101 29.820 30.300 -0.632 0.000 0.851 156 R HN 0.327 nan 8.270 nan 0.000 0.434 157 F N 0.201 120.289 119.950 0.230 0.000 2.495 157 F HA 0.423 4.950 4.527 0.000 0.000 0.327 157 F C -0.591 175.431 175.800 0.370 0.000 1.103 157 F CA -1.286 56.860 58.000 0.242 0.000 0.949 157 F CB 1.658 40.715 39.000 0.095 0.000 1.142 157 F HN -0.001 nan 8.300 nan 0.000 0.457 158 F N -0.791 119.305 119.950 0.243 0.000 2.619 158 F HA 0.684 5.211 4.527 0.000 0.000 0.308 158 F C -0.547 175.319 175.800 0.110 0.000 1.097 158 F CA -1.251 56.841 58.000 0.154 0.000 0.953 158 F CB 1.435 40.525 39.000 0.150 0.000 1.287 158 F HN 0.350 nan 8.300 nan 0.000 0.446 159 S N 2.015 117.792 115.700 0.129 0.000 2.537 159 S HA 0.457 4.928 4.470 0.001 0.000 0.275 159 S C 0.207 174.823 174.600 0.025 0.000 1.272 159 S CA -0.701 57.508 58.200 0.014 0.000 1.050 159 S CB 0.740 63.962 63.200 0.037 0.000 0.961 159 S HN 0.785 nan 8.310 nan 0.000 0.496 160 L N 3.513 124.709 121.223 -0.045 0.000 2.700 160 L HA 0.329 4.670 4.340 0.001 0.000 0.234 160 L C 1.027 177.893 176.870 -0.008 0.000 1.156 160 L CA -0.355 54.474 54.840 -0.018 0.000 0.946 160 L CB -0.417 41.602 42.059 -0.067 0.000 1.216 160 L HN 0.716 nan 8.230 nan 0.000 0.493 161 A N 0.436 123.256 122.820 0.000 0.000 2.488 161 A HA 0.076 4.396 4.320 0.001 0.000 0.249 161 A C 1.002 178.598 177.584 0.021 0.000 1.083 161 A CA 0.205 52.245 52.037 0.006 0.000 0.768 161 A CB -0.121 18.881 19.000 0.004 0.000 1.017 161 A HN 0.572 nan 8.150 nan 0.000 0.496 162 N N 0.250 118.970 118.700 0.033 0.000 2.735 162 N HA -0.232 4.509 4.740 0.001 0.000 0.248 162 N C 0.889 176.420 175.510 0.035 0.000 1.083 162 N CA 1.588 54.665 53.050 0.045 0.000 0.703 162 N CB -1.201 37.301 38.487 0.025 0.000 1.005 162 N HN 1.005 nan 8.380 nan 0.000 0.550 163 A N -0.673 122.163 122.820 0.026 0.000 1.883 163 A HA -0.097 4.224 4.320 0.001 0.000 0.217 163 A C 0.576 178.013 177.584 -0.245 0.000 1.186 163 A CA 1.435 53.406 52.037 -0.110 0.000 0.624 163 A CB -0.399 18.504 19.000 -0.162 0.000 0.822 163 A HN 0.445 nan 8.150 nan 0.000 0.444 164 Y N 1.157 121.468 120.300 0.019 0.000 2.691 164 Y HA 0.340 4.890 4.550 0.000 0.000 0.338 164 Y C 0.065 175.974 175.900 0.015 0.000 1.148 164 Y CA -1.615 56.489 58.100 0.005 0.000 1.430 164 Y CB -0.602 37.854 38.460 -0.006 0.000 1.303 164 Y HN 0.264 nan 8.280 nan 0.000 0.499 165 D N 2.074 122.531 120.400 0.096 0.000 3.264 165 D HA -0.128 4.513 4.640 0.001 0.000 0.213 165 D C 1.139 177.498 176.300 0.098 0.000 1.112 165 D CA 0.765 54.822 54.000 0.095 0.000 0.777 165 D CB 0.852 41.749 40.800 0.162 0.000 1.156 165 D HN 0.664 nan 8.370 nan 0.000 0.556 166 A N 4.122 126.976 122.820 0.056 0.000 1.969 166 A HA -0.168 4.152 4.320 0.001 0.000 0.218 166 A C 1.982 179.588 177.584 0.037 0.000 1.169 166 A CA 1.536 53.601 52.037 0.047 0.000 0.635 166 A CB -0.334 18.683 19.000 0.028 0.000 0.810 166 A HN 0.772 nan 8.150 nan 0.000 0.445 167 E N -1.286 118.909 120.200 -0.008 0.000 2.046 167 E HA -0.175 4.175 4.350 0.001 0.000 0.190 167 E C 1.700 178.327 176.600 0.045 0.000 0.982 167 E CA 1.005 57.382 56.400 -0.040 0.000 0.800 167 E CB -0.259 29.347 29.700 -0.157 0.000 0.756 167 E HN 0.781 nan 8.360 nan 0.000 0.449 168 Y N 0.247 120.605 120.300 0.097 0.000 2.293 168 Y HA -0.110 4.440 4.550 0.001 0.000 0.291 168 Y C 2.600 178.572 175.900 0.121 0.000 1.137 168 Y CA 0.698 58.906 58.100 0.181 0.000 1.202 168 Y CB 0.127 38.681 38.460 0.156 0.000 0.990 168 Y HN -0.012 nan 8.280 nan 0.000 0.537 169 R N -0.193 120.425 120.500 0.196 0.000 2.096 169 R HA -0.174 4.166 4.340 0.001 0.000 0.235 169 R C 2.458 178.820 176.300 0.104 0.000 1.127 169 R CA 0.978 57.135 56.100 0.095 0.000 0.968 169 R CB -0.413 29.925 30.300 0.063 0.000 0.861 169 R HN 0.297 nan 8.270 nan 0.000 0.440 170 A N 0.731 123.618 122.820 0.112 0.000 1.933 170 A HA -0.139 4.181 4.320 0.001 0.000 0.218 170 A C 1.984 179.643 177.584 0.125 0.000 1.175 170 A CA 1.084 53.175 52.037 0.090 0.000 0.628 170 A CB -0.272 18.767 19.000 0.065 0.000 0.814 170 A HN 0.130 nan 8.150 nan 0.000 0.444 171 L N -1.128 120.221 121.223 0.210 0.000 2.141 171 L HA -0.066 4.274 4.340 0.001 0.000 0.209 171 L C 2.257 179.296 176.870 0.281 0.000 1.094 171 L CA 0.965 55.962 54.840 0.262 0.000 0.763 171 L CB -0.567 41.734 42.059 0.404 0.000 0.908 171 L HN 0.283 nan 8.230 nan 0.000 0.437 172 L N -1.029 120.352 121.223 0.262 0.000 2.046 172 L HA -0.208 4.132 4.340 0.001 0.000 0.208 172 L C 2.581 179.510 176.870 0.099 0.000 1.077 172 L CA 1.588 56.535 54.840 0.178 0.000 0.747 172 L CB -0.843 41.243 42.059 0.046 0.000 0.896 172 L HN 0.321 nan 8.230 nan 0.000 0.432 173 Q N -0.321 119.520 119.800 0.068 0.000 2.050 173 Q HA -0.220 4.120 4.340 0.001 0.000 0.202 173 Q C 2.261 178.257 176.000 -0.006 0.000 0.980 173 Q CA 1.475 57.289 55.803 0.017 0.000 0.840 173 Q CB -0.300 28.450 28.738 0.020 0.000 0.898 173 Q HN 0.507 nan 8.270 nan 0.000 0.424 174 K N 0.043 120.460 120.400 0.029 0.000 1.991 174 K HA -0.125 4.195 4.320 0.001 0.000 0.212 174 K C 2.213 178.807 176.600 -0.010 0.000 1.049 174 K CA 1.579 57.874 56.287 0.013 0.000 0.932 174 K CB -0.364 32.160 32.500 0.041 0.000 0.717 174 K HN 0.003 nan 8.250 nan 0.000 0.441 175 V N 1.488 121.424 119.914 0.037 0.000 2.370 175 V HA -0.327 3.794 4.120 0.001 0.000 0.252 175 V C 2.375 178.387 176.094 -0.136 0.000 1.068 175 V CA 2.161 64.476 62.300 0.025 0.000 1.061 175 V CB -0.849 31.063 31.823 0.149 0.000 0.656 175 V HN 0.423 nan 8.190 nan 0.000 0.455 176 A N -0.607 122.070 122.820 -0.238 0.000 1.898 176 A HA -0.197 4.124 4.320 0.001 0.000 0.216 176 A C 2.305 179.582 177.584 -0.511 0.000 1.181 176 A CA 1.805 53.454 52.037 -0.647 0.000 0.620 176 A CB -0.384 18.333 19.000 -0.472 0.000 0.819 176 A HN 0.546 nan 8.150 nan 0.000 0.442 177 K N -0.219 120.035 120.400 -0.242 0.000 1.991 177 K HA -0.175 4.145 4.320 0.001 0.000 0.212 177 K C 1.948 178.466 176.600 -0.137 0.000 1.049 177 K CA 1.715 57.910 56.287 -0.153 0.000 0.932 177 K CB -0.272 32.181 32.500 -0.079 0.000 0.717 177 K HN 0.578 nan 8.250 nan 0.000 0.441 178 E N 0.596 120.733 120.200 -0.106 0.000 2.171 178 E HA -0.203 4.147 4.350 0.001 0.000 0.197 178 E C 1.324 177.888 176.600 -0.060 0.000 0.997 178 E CA 1.099 57.463 56.400 -0.061 0.000 0.810 178 E CB 0.078 29.760 29.700 -0.029 0.000 0.738 178 E HN 0.336 nan 8.360 nan 0.000 0.467 179 E N -0.633 119.488 120.200 -0.131 0.000 2.481 179 E HA 0.102 4.452 4.350 0.001 0.000 0.198 179 E C 0.500 177.100 176.600 0.000 0.000 1.027 179 E CA 0.348 56.720 56.400 -0.046 0.000 0.900 179 E CB 1.039 30.753 29.700 0.023 0.000 0.993 179 E HN 0.262 nan 8.360 nan 0.000 0.482 180 G N 2.681 111.430 108.800 -0.084 0.000 2.385 180 G HA2 -0.238 3.722 3.960 0.001 0.000 0.294 180 G HA3 -0.238 3.722 3.960 0.001 0.000 0.294 180 G C -0.340 174.634 174.900 0.123 0.000 1.070 180 G CA 0.635 45.737 45.100 0.005 0.000 1.172 180 G HN 0.273 nan 8.290 nan 0.000 0.516 181 F N -1.588 118.372 119.950 0.017 0.000 2.690 181 F HA 0.736 5.264 4.527 0.001 0.000 0.311 181 F C -3.037 172.766 175.800 0.006 0.000 1.111 181 F CA -3.282 54.725 58.000 0.010 0.000 1.003 181 F CB 0.383 39.388 39.000 0.010 0.000 1.283 181 F HN 0.065 nan 8.300 nan 0.000 0.442 182 P HA 0.455 nan 4.420 nan 0.000 0.279 182 P C -1.152 176.306 177.300 0.264 0.000 1.239 182 P CA -0.241 62.965 63.100 0.177 0.000 0.789 182 P CB 1.412 33.181 31.700 0.115 0.000 0.933 183 L N 2.492 123.790 121.223 0.125 0.000 2.470 183 L HA 0.301 4.641 4.340 0.001 0.000 0.253 183 L C 0.018 176.918 176.870 0.051 0.000 1.163 183 L CA -0.270 54.639 54.840 0.115 0.000 0.932 183 L CB 0.305 42.423 42.059 0.098 0.000 1.213 183 L HN 0.377 nan 8.230 nan 0.000 0.485 184 T N 1.273 115.853 114.554 0.044 0.000 2.926 184 T HA 0.299 4.649 4.350 0.001 0.000 0.307 184 T C 0.057 174.763 174.700 0.010 0.000 1.059 184 T CA -0.075 62.039 62.100 0.022 0.000 1.122 184 T CB 0.423 69.303 68.868 0.021 0.000 0.972 184 T HN 0.629 nan 8.240 nan 0.000 0.545 185 E N 1.804 122.005 120.200 0.002 0.000 2.179 185 E HA 0.610 4.960 4.350 0.001 0.000 0.275 185 E C 0.017 176.607 176.600 -0.016 0.000 0.945 185 E CA -1.106 55.287 56.400 -0.011 0.000 0.792 185 E CB 1.867 31.559 29.700 -0.013 0.000 1.125 185 E HN 0.884 nan 8.360 nan 0.000 0.397 186 G N 0.659 109.443 108.800 -0.026 0.000 2.695 186 G HA2 0.422 4.382 3.960 0.001 0.000 0.290 186 G HA3 0.422 4.382 3.960 0.001 0.000 0.290 186 G C -1.080 173.797 174.900 -0.039 0.000 1.410 186 G CA -0.594 44.492 45.100 -0.022 0.000 0.844 186 G HN 0.310 nan 8.290 nan 0.000 0.478 187 V N 0.921 120.820 119.914 -0.025 0.000 2.461 187 V HA 0.360 4.481 4.120 0.001 0.000 0.275 187 V C -0.396 175.726 176.094 0.047 0.000 1.047 187 V CA -0.310 61.980 62.300 -0.017 0.000 0.955 187 V CB 0.828 32.642 31.823 -0.015 0.000 0.988 187 V HN 0.560 nan 8.190 nan 0.000 0.471 188 F N 6.667 126.579 119.950 -0.062 0.000 2.410 188 F HA 0.649 5.176 4.527 0.001 0.000 0.349 188 F C -0.024 175.818 175.800 0.070 0.000 1.117 188 F CA -0.531 57.472 58.000 0.005 0.000 1.104 188 F CB 1.493 40.493 39.000 0.001 0.000 1.122 188 F HN 0.399 nan 8.300 nan 0.000 0.483 189 V N 5.185 124.776 119.914 -0.539 0.000 2.513 189 V HA 0.690 4.810 4.120 0.001 0.000 0.299 189 V C -0.649 175.120 176.094 -0.541 0.000 1.035 189 V CA -0.199 61.933 62.300 -0.279 0.000 0.889 189 V CB 1.370 33.108 31.823 -0.141 0.000 0.988 189 V HN 0.915 nan 8.190 nan 0.000 0.440 190 S N 5.555 121.206 115.700 -0.082 0.000 2.554 190 S HA 0.660 5.130 4.470 0.001 0.000 0.278 190 S C -0.849 173.825 174.600 0.123 0.000 1.242 190 S CA -0.481 57.773 58.200 0.089 0.000 1.051 190 S CB 1.236 64.581 63.200 0.241 0.000 0.986 190 S HN 1.092 nan 8.310 nan 0.000 0.502 191 Y N 3.353 123.666 120.300 0.021 0.000 2.446 191 Y HA 0.471 5.021 4.550 0.000 0.000 0.345 191 Y C -2.107 173.847 175.900 0.090 0.000 0.984 191 Y CA -2.332 55.786 58.100 0.031 0.000 1.058 191 Y CB 2.010 40.493 38.460 0.038 0.000 1.220 191 Y HN 0.466 nan 8.280 nan 0.000 0.455 192 P HA 0.050 nan 4.420 nan 0.000 0.216 192 P C 0.453 177.814 177.300 0.102 0.000 1.153 192 P CA 2.027 65.072 63.100 -0.091 0.000 0.848 192 P CB 0.344 31.953 31.700 -0.152 0.000 0.787 193 G N 0.818 109.500 108.800 -0.196 0.000 2.642 193 G HA2 -0.183 3.777 3.960 0.001 0.000 0.231 193 G HA3 -0.183 3.777 3.960 0.001 0.000 0.231 193 G C -1.884 172.982 174.900 -0.057 0.000 1.338 193 G CA 0.208 45.282 45.100 -0.043 0.000 0.883 193 G HN 0.186 nan 8.290 nan 0.000 0.570 194 P HA 0.054 nan 4.420 nan 0.000 0.241 194 P C 0.575 177.602 177.300 -0.455 0.000 1.191 194 P CA 0.757 63.560 63.100 -0.496 0.000 0.771 194 P CB -0.311 31.041 31.700 -0.580 0.000 0.929 195 N N 0.283 118.851 118.700 -0.221 0.000 2.424 195 N HA 0.047 4.787 4.740 0.001 0.000 0.257 195 N C -0.331 175.125 175.510 -0.089 0.000 1.250 195 N CA -0.284 52.680 53.050 -0.142 0.000 0.946 195 N CB 0.518 39.016 38.487 0.018 0.000 1.175 195 N HN -0.181 nan 8.380 nan 0.000 0.477 196 F N 0.122 120.130 119.950 0.097 0.000 2.375 196 F HA 0.189 4.716 4.527 0.000 0.000 0.313 196 F C 0.984 176.799 175.800 0.026 0.000 1.176 196 F CA -0.415 57.630 58.000 0.075 0.000 1.142 196 F CB 0.331 39.338 39.000 0.011 0.000 1.275 196 F HN 0.410 nan 8.300 nan 0.000 0.544 197 E N -0.498 119.692 120.200 -0.017 0.000 2.392 197 E HA 0.237 4.587 4.350 0.001 0.000 0.259 197 E C -0.065 176.470 176.600 -0.107 0.000 1.108 197 E CA -0.341 55.824 56.400 -0.391 0.000 0.916 197 E CB 0.146 29.479 29.700 -0.612 0.000 0.989 197 E HN 0.527 nan 8.360 nan 0.000 0.432 198 T N -1.693 112.809 114.554 -0.088 0.000 2.913 198 T HA 0.488 4.838 4.350 0.001 0.000 0.287 198 T C 1.159 175.828 174.700 -0.051 0.000 1.008 198 T CA -0.347 61.737 62.100 -0.026 0.000 1.067 198 T CB 1.522 70.397 68.868 0.011 0.000 0.996 198 T HN 0.415 nan 8.240 nan 0.000 0.513 199 A N 2.451 125.251 122.820 -0.033 0.000 1.892 199 A HA 0.028 4.348 4.320 0.001 0.000 0.218 199 A C 2.688 180.250 177.584 -0.037 0.000 1.188 199 A CA 2.323 54.337 52.037 -0.038 0.000 0.631 199 A CB -1.636 17.348 19.000 -0.027 0.000 0.822 199 A HN 1.380 nan 8.150 nan 0.000 0.447 200 A N -0.371 122.436 122.820 -0.022 0.000 1.892 200 A HA -0.254 4.066 4.320 0.001 0.000 0.218 200 A C 1.930 179.501 177.584 -0.022 0.000 1.188 200 A CA 1.953 53.980 52.037 -0.015 0.000 0.631 200 A CB -0.651 18.348 19.000 -0.001 0.000 0.822 200 A HN 0.680 nan 8.150 nan 0.000 0.447 201 E N -0.599 119.582 120.200 -0.032 0.000 2.106 201 E HA -0.132 4.218 4.350 0.001 0.000 0.192 201 E C 1.890 178.444 176.600 -0.077 0.000 0.984 201 E CA 0.929 57.303 56.400 -0.044 0.000 0.806 201 E CB -0.192 29.469 29.700 -0.064 0.000 0.750 201 E HN 0.531 nan 8.360 nan 0.000 0.458 202 I N 1.035 121.546 120.570 -0.098 0.000 2.179 202 I HA -0.252 3.919 4.170 0.001 0.000 0.242 202 I C 2.328 178.408 176.117 -0.062 0.000 1.088 202 I CA 1.416 62.658 61.300 -0.096 0.000 1.357 202 I CB -0.870 37.074 38.000 -0.092 0.000 1.051 202 I HN 0.090 nan 8.210 nan 0.000 0.409 203 R N -0.089 120.384 120.500 -0.046 0.000 2.091 203 R HA -0.193 4.148 4.340 0.001 0.000 0.238 203 R C 2.294 178.578 176.300 -0.028 0.000 1.136 203 R CA 1.416 57.496 56.100 -0.032 0.000 0.959 203 R CB -0.340 29.946 30.300 -0.024 0.000 0.856 203 R HN 0.311 nan 8.270 nan 0.000 0.437 204 M N 0.245 119.830 119.600 -0.025 0.000 2.213 204 M HA -0.189 4.291 4.480 0.001 0.000 0.263 204 M C 1.727 178.015 176.300 -0.020 0.000 1.062 204 M CA 1.780 57.070 55.300 -0.015 0.000 1.105 204 M CB -0.105 32.492 32.600 -0.005 0.000 1.385 204 M HN 0.213 nan 8.290 nan 0.000 0.417 205 M N -0.452 119.127 119.600 -0.035 0.000 2.254 205 M HA -0.183 4.297 4.480 0.001 0.000 0.265 205 M C 2.010 178.287 176.300 -0.038 0.000 1.066 205 M CA 1.396 56.671 55.300 -0.041 0.000 1.123 205 M CB -0.452 32.106 32.600 -0.071 0.000 1.388 205 M HN 0.361 nan 8.290 nan 0.000 0.425 206 Q N 0.609 120.387 119.800 -0.037 0.000 2.079 206 Q HA -0.089 4.251 4.340 0.001 0.000 0.200 206 Q C 2.048 178.035 176.000 -0.022 0.000 0.974 206 Q CA 1.239 57.023 55.803 -0.031 0.000 0.840 206 Q CB -0.110 28.610 28.738 -0.029 0.000 0.898 206 Q HN 0.554 nan 8.270 nan 0.000 0.430 207 I N 0.176 120.734 120.570 -0.019 0.000 2.226 207 I HA -0.248 3.922 4.170 0.001 0.000 0.245 207 I C 1.915 178.025 176.117 -0.012 0.000 1.100 207 I CA 0.736 62.028 61.300 -0.013 0.000 1.374 207 I CB -0.179 37.814 38.000 -0.011 0.000 1.057 207 I HN 0.184 nan 8.210 nan 0.000 0.413 208 I N 0.916 121.479 120.570 -0.012 0.000 2.700 208 I HA -0.120 4.050 4.170 0.001 0.000 0.261 208 I C 1.508 177.619 176.117 -0.010 0.000 1.219 208 I CA 1.032 62.328 61.300 -0.008 0.000 1.463 208 I CB -0.784 37.213 38.000 -0.005 0.000 1.092 208 I HN 0.425 nan 8.210 nan 0.000 0.452 209 G N -0.219 108.572 108.800 -0.015 0.000 2.173 209 G HA2 -0.084 3.876 3.960 0.001 0.000 0.174 209 G HA3 -0.084 3.876 3.960 0.001 0.000 0.174 209 G C 0.500 175.388 174.900 -0.019 0.000 1.025 209 G CA -0.232 44.859 45.100 -0.016 0.000 0.706 209 G HN 0.737 nan 8.290 nan 0.000 0.499 210 G N -1.094 107.689 108.800 -0.028 0.000 2.434 210 G HA2 0.590 4.550 3.960 0.001 0.000 0.330 210 G HA3 0.590 4.550 3.960 0.001 0.000 0.330 210 G C 0.211 175.087 174.900 -0.040 0.000 1.155 210 G CA 0.113 45.189 45.100 -0.040 0.000 0.917 210 G HN 0.043 nan 8.290 nan 0.000 0.493 211 D N -0.752 119.626 120.400 -0.037 0.000 2.469 211 D HA 0.107 4.747 4.640 0.001 0.000 0.240 211 D C 0.392 176.676 176.300 -0.026 0.000 1.087 211 D CA 0.627 54.612 54.000 -0.025 0.000 0.876 211 D CB 1.444 42.238 40.800 -0.011 0.000 1.160 211 D HN 0.152 nan 8.370 nan 0.000 0.497 212 V N 1.265 121.153 119.914 -0.043 0.000 2.841 212 V HA 0.431 4.551 4.120 0.001 0.000 0.310 212 V C -0.679 175.261 176.094 -0.257 0.000 1.090 212 V CA -0.990 61.283 62.300 -0.045 0.000 0.930 212 V CB 3.097 34.984 31.823 0.107 0.000 1.014 212 V HN -0.146 nan 8.190 nan 0.000 0.425 213 V N 3.068 122.841 119.914 -0.235 0.000 2.604 213 V HA 1.043 5.163 4.120 0.001 0.000 0.305 213 V C 0.063 176.039 176.094 -0.197 0.000 1.043 213 V CA 0.634 62.710 62.300 -0.373 0.000 0.888 213 V CB 1.511 33.218 31.823 -0.193 0.000 0.995 213 V HN 1.183 nan 8.190 nan 0.000 0.429 214 G N 4.434 113.081 108.800 -0.255 0.000 2.682 214 G HA2 0.478 4.438 3.960 0.001 0.000 0.290 214 G HA3 0.478 4.438 3.960 0.001 0.000 0.290 214 G C -0.550 174.610 174.900 0.433 0.000 1.425 214 G CA -0.663 44.633 45.100 0.327 0.000 0.807 214 G HN 0.680 nan 8.290 nan 0.000 0.482 215 M N 1.058 120.953 119.600 0.492 0.000 2.475 215 M HA 0.242 4.722 4.480 0.001 0.000 0.261 215 M C 0.875 177.441 176.300 0.444 0.000 1.177 215 M CA -0.059 55.525 55.300 0.474 0.000 0.979 215 M CB 0.289 33.198 32.600 0.516 0.000 1.482 215 M HN 0.590 nan 8.290 nan 0.000 0.484 216 S N -2.243 113.699 115.700 0.404 0.000 4.323 216 S HA 0.621 5.091 4.470 0.001 0.000 0.245 216 S C 0.990 175.593 174.600 0.004 0.000 1.102 216 S CA -0.143 58.143 58.200 0.143 0.000 1.550 216 S CB 1.339 64.544 63.200 0.008 0.000 1.359 216 S HN 0.010 nan 8.310 nan 0.000 0.725 217 V N -0.043 119.781 119.914 -0.149 0.000 0.620 217 V HA -0.378 3.742 4.120 0.001 0.000 0.092 217 V C 2.072 178.052 176.094 -0.190 0.000 1.598 217 V CA 2.127 64.264 62.300 -0.272 0.000 3.316 217 V CB -2.471 28.896 31.823 -0.759 0.000 0.589 217 V HN 0.768 nan 8.190 nan 0.000 0.601 218 V N 1.394 121.193 119.914 -0.192 0.000 2.236 218 V HA -0.303 3.817 4.120 0.001 0.000 0.255 218 V C 0.334 176.337 176.094 -0.153 0.000 1.068 218 V CA 3.475 65.620 62.300 -0.259 0.000 1.044 218 V CB -2.012 29.675 31.823 -0.227 0.000 0.653 218 V HN 0.563 nan 8.190 nan 0.000 0.448 219 P HA -0.160 nan 4.420 nan 0.000 0.214 219 P C 1.593 178.845 177.300 -0.080 0.000 1.163 219 P CA 1.693 64.747 63.100 -0.077 0.000 0.889 219 P CB -0.051 31.607 31.700 -0.070 0.000 0.790 220 E N -0.680 119.463 120.200 -0.094 0.000 2.023 220 E HA -0.147 4.203 4.350 0.001 0.000 0.196 220 E C 2.066 178.628 176.600 -0.064 0.000 1.003 220 E CA 1.225 57.574 56.400 -0.085 0.000 0.809 220 E CB -1.508 28.151 29.700 -0.069 0.000 0.755 220 E HN -0.026 nan 8.360 nan 0.000 0.449 221 V N 1.157 121.028 119.914 -0.071 0.000 2.252 221 V HA -0.289 3.831 4.120 0.001 0.000 0.249 221 V C 2.254 178.348 176.094 0.001 0.000 1.056 221 V CA 1.955 64.208 62.300 -0.079 0.000 1.022 221 V CB -0.547 31.206 31.823 -0.117 0.000 0.641 221 V HN 0.270 nan 8.190 nan 0.000 0.445 222 I N -0.090 120.517 120.570 0.063 0.000 2.286 222 I HA -0.218 3.952 4.170 0.001 0.000 0.248 222 I C 2.528 178.753 176.117 0.181 0.000 1.115 222 I CA 1.550 62.971 61.300 0.203 0.000 1.392 222 I CB -0.437 37.682 38.000 0.198 0.000 1.065 222 I HN 0.260 nan 8.210 nan 0.000 0.418 223 S N 0.748 116.471 115.700 0.038 0.000 2.368 223 S HA -0.126 4.344 4.470 0.001 0.000 0.224 223 S C 2.296 176.867 174.600 -0.048 0.000 1.029 223 S CA 1.240 59.418 58.200 -0.037 0.000 0.988 223 S CB -0.318 62.818 63.200 -0.106 0.000 0.838 223 S HN 0.542 nan 8.310 nan 0.000 0.462 224 A N 2.541 125.340 122.820 -0.035 0.000 1.865 224 A HA -0.143 4.177 4.320 0.001 0.000 0.217 224 A C 2.154 179.719 177.584 -0.032 0.000 1.191 224 A CA 1.266 53.282 52.037 -0.035 0.000 0.623 224 A CB -0.469 18.512 19.000 -0.032 0.000 0.826 224 A HN 0.254 nan 8.150 nan 0.000 0.444 225 R N -0.586 119.928 120.500 0.023 0.000 2.105 225 R HA -0.147 4.194 4.340 0.001 0.000 0.239 225 R C 2.124 178.400 176.300 -0.040 0.000 1.135 225 R CA 1.575 57.720 56.100 0.075 0.000 0.967 225 R CB -1.411 29.031 30.300 0.236 0.000 0.861 225 R HN 0.887 nan 8.270 nan 0.000 0.442 226 H N 0.561 119.388 119.070 -0.405 0.000 2.352 226 H HA -0.122 4.435 4.556 0.001 0.000 0.299 226 H C 1.222 176.284 175.328 -0.445 0.000 1.097 226 H CA 1.941 57.401 56.048 -0.979 0.000 1.311 226 H CB 0.196 29.281 29.762 -1.128 0.000 1.377 226 H HN 0.347 nan 8.280 nan 0.000 0.504 227 C N 0.898 119.949 119.300 -0.415 0.000 2.559 227 C HA 0.222 4.682 4.460 0.001 0.000 0.300 227 C C 0.325 175.217 174.990 -0.163 0.000 1.288 227 C CA 0.073 58.906 59.018 -0.307 0.000 1.699 227 C CB -1.620 26.049 27.740 -0.118 0.000 1.819 227 C HN 0.651 nan 8.230 nan 0.000 0.600 228 D N 0.166 120.476 120.400 -0.149 0.000 2.828 228 D HA -0.192 4.448 4.640 0.001 0.000 0.241 228 D C -0.571 175.712 176.300 -0.028 0.000 1.142 228 D CA 0.632 54.592 54.000 -0.067 0.000 0.755 228 D CB -1.087 39.674 40.800 -0.066 0.000 1.014 228 D HN 0.772 nan 8.370 nan 0.000 0.420 229 L N 1.886 123.098 121.223 -0.019 0.000 2.372 229 L HA 0.369 4.709 4.340 0.001 0.000 0.273 229 L C 0.222 177.095 176.870 0.005 0.000 0.989 229 L CA -0.981 53.862 54.840 0.005 0.000 0.841 229 L CB 0.868 42.935 42.059 0.013 0.000 1.225 229 L HN 0.017 nan 8.230 nan 0.000 0.414 230 K N 2.999 123.420 120.400 0.035 0.000 2.489 230 K HA 0.204 4.525 4.320 0.001 0.000 0.278 230 K C -0.719 175.887 176.600 0.010 0.000 1.000 230 K CA -0.033 56.289 56.287 0.059 0.000 1.012 230 K CB 1.231 33.838 32.500 0.179 0.000 0.903 230 K HN 0.341 nan 8.250 nan 0.000 0.485 231 V N 3.180 123.073 119.914 -0.036 0.000 2.715 231 V HA 0.428 4.549 4.120 0.001 0.000 0.310 231 V C -0.496 175.519 176.094 -0.132 0.000 1.054 231 V CA -0.838 61.382 62.300 -0.133 0.000 0.928 231 V CB 2.137 33.805 31.823 -0.259 0.000 1.007 231 V HN 0.437 nan 8.190 nan 0.000 0.437 232 V N 2.816 122.582 119.914 -0.245 0.000 2.612 232 V HA 0.854 4.974 4.120 0.001 0.000 0.301 232 V C -0.319 175.512 176.094 -0.438 0.000 1.059 232 V CA -0.255 61.820 62.300 -0.374 0.000 0.886 232 V CB 1.851 33.240 31.823 -0.723 0.000 1.007 232 V HN 1.072 nan 8.190 nan 0.000 0.426 233 A N 4.651 127.346 122.820 -0.208 0.000 2.414 233 A HA 0.963 5.283 4.320 0.001 0.000 0.306 233 A C -1.466 176.063 177.584 -0.092 0.000 1.054 233 A CA -0.601 51.367 52.037 -0.114 0.000 0.724 233 A CB 2.204 21.267 19.000 0.106 0.000 1.267 233 A HN 0.750 nan 8.150 nan 0.000 0.418 234 V N 1.645 121.587 119.914 0.047 0.000 2.569 234 V HA 0.494 4.615 4.120 0.001 0.000 0.301 234 V C -0.013 176.207 176.094 0.211 0.000 1.044 234 V CA -0.474 61.885 62.300 0.098 0.000 0.874 234 V CB 1.897 33.808 31.823 0.146 0.000 1.002 234 V HN 0.913 nan 8.190 nan 0.000 0.424 235 S N 2.974 118.742 115.700 0.113 0.000 2.578 235 S HA 0.780 5.250 4.470 0.001 0.000 0.283 235 S C 0.155 174.833 174.600 0.129 0.000 1.195 235 S CA -0.374 57.937 58.200 0.184 0.000 1.050 235 S CB 1.719 65.040 63.200 0.202 0.000 1.012 235 S HN 1.043 nan 8.310 nan 0.000 0.511 236 A N 3.467 126.425 122.820 0.231 0.000 2.273 236 A HA 0.519 4.840 4.320 0.001 0.000 0.320 236 A C -0.022 177.648 177.584 0.143 0.000 1.358 236 A CA -0.650 51.490 52.037 0.172 0.000 0.910 236 A CB -0.071 19.132 19.000 0.339 0.000 1.159 236 A HN 0.702 nan 8.150 nan 0.000 0.526 237 I N 3.142 123.762 120.570 0.084 0.000 2.683 237 I HA 0.029 4.200 4.170 0.001 0.000 0.286 237 I C 1.493 177.652 176.117 0.070 0.000 1.175 237 I CA 0.980 62.326 61.300 0.078 0.000 1.429 237 I CB 0.488 38.514 38.000 0.043 0.000 1.371 237 I HN 0.767 nan 8.210 nan 0.000 0.569 238 T N 1.999 116.599 114.554 0.077 0.000 3.084 238 T HA 0.215 4.565 4.350 0.001 0.000 0.270 238 T C 0.201 174.916 174.700 0.025 0.000 1.008 238 T CA -0.412 61.724 62.100 0.059 0.000 0.900 238 T CB -0.016 68.905 68.868 0.089 0.000 1.084 238 T HN 0.784 nan 8.240 nan 0.000 0.538 239 N N -0.185 118.523 118.700 0.014 0.000 4.397 239 N HA 0.073 4.813 4.740 0.001 0.000 0.215 239 N C -1.511 173.988 175.510 -0.018 0.000 1.272 239 N CA -0.738 52.303 53.050 -0.016 0.000 0.813 239 N CB 0.253 38.713 38.487 -0.046 0.000 1.493 239 N HN -0.070 nan 8.380 nan 0.000 0.466 240 M N 1.033 120.613 119.600 -0.033 0.000 2.255 240 M HA 0.489 4.969 4.480 0.001 0.000 0.336 240 M C 1.126 177.396 176.300 -0.051 0.000 1.135 240 M CA -0.275 55.005 55.300 -0.034 0.000 1.145 240 M CB 0.531 33.111 32.600 -0.034 0.000 1.473 240 M HN 0.788 nan 8.290 nan 0.000 0.462 241 A N 1.683 124.474 122.820 -0.049 0.000 2.429 241 A HA 0.113 4.433 4.320 0.001 0.000 0.242 241 A C 0.249 177.788 177.584 -0.076 0.000 1.088 241 A CA -0.236 51.762 52.037 -0.064 0.000 0.784 241 A CB -0.110 18.850 19.000 -0.068 0.000 1.038 241 A HN 0.773 nan 8.150 nan 0.000 0.501 242 E N -0.004 120.143 120.200 -0.089 0.000 2.558 242 E HA 0.329 4.679 4.350 0.001 0.000 0.255 242 E C 1.175 177.737 176.600 -0.063 0.000 0.968 242 E CA 1.717 58.068 56.400 -0.083 0.000 0.939 242 E CB -0.323 29.332 29.700 -0.075 0.000 0.921 242 E HN 1.695 nan 8.360 nan 0.000 0.477 243 G N 3.648 112.416 108.800 -0.053 0.000 2.175 243 G HA2 -0.248 3.713 3.960 0.001 0.000 0.244 243 G HA3 -0.248 3.713 3.960 0.001 0.000 0.244 243 G C 0.619 175.497 174.900 -0.036 0.000 0.982 243 G CA 0.306 45.382 45.100 -0.041 0.000 0.641 243 G HN 0.494 nan 8.290 nan 0.000 0.527 244 L N 0.940 122.139 121.223 -0.040 0.000 2.640 244 L HA 0.434 4.775 4.340 0.001 0.000 0.230 244 L C 1.361 178.213 176.870 -0.030 0.000 1.123 244 L CA 0.724 55.544 54.840 -0.033 0.000 0.900 244 L CB 0.003 42.042 42.059 -0.034 0.000 1.146 244 L HN 0.522 nan 8.230 nan 0.000 0.484 245 S N -2.043 113.637 115.700 -0.034 0.000 3.070 245 S HA 0.249 4.719 4.470 0.001 0.000 0.320 245 S C -0.333 174.248 174.600 -0.031 0.000 1.215 245 S CA -0.279 57.903 58.200 -0.031 0.000 0.956 245 S CB 1.083 64.263 63.200 -0.033 0.000 1.337 245 S HN 0.154 nan 8.310 nan 0.000 0.639 246 D N -0.227 120.154 120.400 -0.030 0.000 2.474 246 D HA 0.194 4.834 4.640 0.001 0.000 0.213 246 D C 0.186 176.466 176.300 -0.034 0.000 1.120 246 D CA 0.093 54.076 54.000 -0.029 0.000 0.836 246 D CB 0.153 40.940 40.800 -0.022 0.000 1.019 246 D HN 0.271 nan 8.370 nan 0.000 0.507 247 V N 1.562 121.451 119.914 -0.042 0.000 2.637 247 V HA 0.034 4.154 4.120 0.001 0.000 0.296 247 V C 0.614 176.667 176.094 -0.068 0.000 1.046 247 V CA -0.334 61.936 62.300 -0.050 0.000 1.066 247 V CB 1.378 33.169 31.823 -0.052 0.000 0.968 247 V HN 0.041 nan 8.190 nan 0.000 0.483 248 K N 4.530 124.891 120.400 -0.066 0.000 2.174 248 K HA 0.461 4.782 4.320 0.001 0.000 0.275 248 K C -0.848 175.675 176.600 -0.128 0.000 1.015 248 K CA -0.566 55.673 56.287 -0.080 0.000 0.933 248 K CB 0.661 33.130 32.500 -0.050 0.000 1.025 248 K HN 0.561 nan 8.250 nan 0.000 0.463 249 L N 3.634 124.735 121.223 -0.203 0.000 2.292 249 L HA 0.311 4.651 4.340 0.001 0.000 0.284 249 L C -0.137 176.554 176.870 -0.298 0.000 1.065 249 L CA -0.370 54.234 54.840 -0.393 0.000 0.806 249 L CB 1.401 42.998 42.059 -0.770 0.000 1.175 249 L HN 0.819 nan 8.230 nan 0.000 0.431 250 S N -0.627 114.958 115.700 -0.192 0.000 2.596 250 S HA 0.214 4.684 4.470 0.001 0.000 0.270 250 S C 0.347 175.085 174.600 0.230 0.000 1.155 250 S CA -0.811 57.441 58.200 0.087 0.000 0.827 250 S CB 1.493 64.729 63.200 0.059 0.000 1.130 250 S HN 0.728 nan 8.310 nan 0.000 0.467 251 H N 0.635 119.840 119.070 0.223 0.000 2.428 251 H HA 0.021 4.578 4.556 0.001 0.000 0.296 251 H C 2.024 177.420 175.328 0.114 0.000 1.062 251 H CA 1.255 57.427 56.048 0.206 0.000 1.350 251 H CB -0.150 29.706 29.762 0.158 0.000 1.403 251 H HN 0.781 nan 8.280 nan 0.000 0.533 252 A N 0.635 123.475 122.820 0.032 0.000 1.933 252 A HA -0.217 4.103 4.320 0.001 0.000 0.218 252 A C 2.292 179.847 177.584 -0.048 0.000 1.175 252 A CA 1.668 53.664 52.037 -0.068 0.000 0.628 252 A CB -0.503 18.479 19.000 -0.031 0.000 0.814 252 A HN 0.455 nan 8.150 nan 0.000 0.444 253 Q N -0.564 119.231 119.800 -0.008 0.000 2.079 253 Q HA -0.097 4.243 4.340 0.001 0.000 0.200 253 Q C 2.080 178.082 176.000 0.002 0.000 0.974 253 Q CA 2.292 58.085 55.803 -0.016 0.000 0.840 253 Q CB -0.546 28.170 28.738 -0.037 0.000 0.898 253 Q HN 0.617 nan 8.270 nan 0.000 0.430 254 T N 0.799 115.380 114.554 0.044 0.000 2.643 254 T HA -0.145 4.205 4.350 0.001 0.000 0.264 254 T C 1.713 176.444 174.700 0.051 0.000 1.045 254 T CA 1.534 63.692 62.100 0.098 0.000 1.155 254 T CB -0.421 68.600 68.868 0.254 0.000 0.863 254 T HN 0.229 nan 8.240 nan 0.000 0.420 255 L N 0.804 122.006 121.223 -0.036 0.000 2.043 255 L HA -0.169 4.171 4.340 0.001 0.000 0.212 255 L C 3.061 179.915 176.870 -0.027 0.000 1.075 255 L CA 1.427 56.232 54.840 -0.058 0.000 0.752 255 L CB -0.787 41.167 42.059 -0.175 0.000 0.891 255 L HN 0.271 nan 8.230 nan 0.000 0.432 256 A N 0.070 122.869 122.820 -0.034 0.000 1.855 256 A HA -0.081 4.240 4.320 0.001 0.000 0.215 256 A C 2.418 180.000 177.584 -0.003 0.000 1.191 256 A CA 1.510 53.534 52.037 -0.022 0.000 0.613 256 A CB -0.736 18.247 19.000 -0.027 0.000 0.829 256 A HN 0.378 nan 8.150 nan 0.000 0.442 257 A N -0.661 122.163 122.820 0.006 0.000 2.248 257 A HA 0.374 4.694 4.320 0.001 0.000 0.210 257 A C 1.911 179.516 177.584 0.034 0.000 1.174 257 A CA 1.282 53.329 52.037 0.016 0.000 0.750 257 A CB -0.636 18.373 19.000 0.015 0.000 0.780 257 A HN 1.000 nan 8.150 nan 0.000 0.478 258 A N -0.890 121.957 122.820 0.045 0.000 2.278 258 A HA 0.275 4.596 4.320 0.001 0.000 0.212 258 A C 1.538 179.153 177.584 0.052 0.000 1.213 258 A CA 0.993 53.072 52.037 0.070 0.000 0.840 258 A CB -0.141 18.912 19.000 0.088 0.000 0.866 258 A HN 0.401 nan 8.150 nan 0.000 0.489 259 E N -0.405 119.811 120.200 0.027 0.000 2.415 259 E HA 0.164 4.514 4.350 0.001 0.000 0.197 259 E C 1.542 178.148 176.600 0.009 0.000 1.007 259 E CA 0.283 56.692 56.400 0.014 0.000 0.890 259 E CB -0.210 29.491 29.700 0.002 0.000 0.891 259 E HN 0.602 nan 8.360 nan 0.000 0.496 260 L N 0.083 121.310 121.223 0.008 0.000 2.109 260 L HA -0.044 4.297 4.340 0.001 0.000 0.207 260 L C 2.020 178.879 176.870 -0.018 0.000 1.086 260 L CA 1.425 56.262 54.840 -0.005 0.000 0.760 260 L CB -0.209 41.846 42.059 -0.006 0.000 0.910 260 L HN 0.137 nan 8.230 nan 0.000 0.437 261 S N -1.375 114.321 115.700 -0.006 0.000 2.556 261 S HA -0.016 4.454 4.470 0.001 0.000 0.216 261 S C 1.729 176.347 174.600 0.029 0.000 0.970 261 S CA -0.215 57.964 58.200 -0.035 0.000 0.912 261 S CB 0.046 63.225 63.200 -0.034 0.000 0.790 261 S HN 0.276 nan 8.310 nan 0.000 0.504 262 K N 1.428 121.864 120.400 0.060 0.000 2.074 262 K HA -0.256 4.064 4.320 0.001 0.000 0.209 262 K C 2.282 178.919 176.600 0.062 0.000 1.048 262 K CA 1.839 58.174 56.287 0.079 0.000 0.926 262 K CB -0.231 32.286 32.500 0.028 0.000 0.713 262 K HN 0.331 nan 8.250 nan 0.000 0.444 263 Q N 0.980 120.789 119.800 0.016 0.000 2.046 263 Q HA -0.097 4.244 4.340 0.001 0.000 0.200 263 Q C 1.733 177.735 176.000 0.004 0.000 0.975 263 Q CA 1.823 57.633 55.803 0.011 0.000 0.836 263 Q CB -0.175 28.564 28.738 0.001 0.000 0.896 263 Q HN 0.373 nan 8.270 nan 0.000 0.428 264 N N -0.506 118.130 118.700 -0.107 0.000 2.166 264 N HA -0.141 4.600 4.740 0.001 0.000 0.186 264 N C 1.400 176.827 175.510 -0.137 0.000 1.019 264 N CA 0.888 53.745 53.050 -0.321 0.000 0.856 264 N CB -0.417 37.521 38.487 -0.915 0.000 0.993 264 N HN 0.213 nan 8.380 nan 0.000 0.426 265 F N 1.978 121.831 119.950 -0.161 0.000 2.075 265 F HA -0.025 4.502 4.527 0.000 0.000 0.297 265 F C 2.235 178.035 175.800 0.001 0.000 1.113 265 F CA 0.757 58.730 58.000 -0.044 0.000 1.218 265 F CB -0.610 38.371 39.000 -0.031 0.000 0.984 265 F HN -0.062 nan 8.300 nan 0.000 0.472 266 I N -0.193 120.509 120.570 0.221 0.000 2.264 266 I HA -0.366 3.804 4.170 0.001 0.000 0.248 266 I C 1.954 178.147 176.117 0.126 0.000 1.111 266 I CA 1.715 63.068 61.300 0.089 0.000 1.382 266 I CB -0.664 37.346 38.000 0.018 0.000 1.060 266 I HN 0.230 nan 8.210 nan 0.000 0.418 267 N N 0.522 119.323 118.700 0.168 0.000 2.188 267 N HA -0.170 4.570 4.740 0.001 0.000 0.184 267 N C 1.853 177.531 175.510 0.278 0.000 1.018 267 N CA 0.643 53.815 53.050 0.203 0.000 0.858 267 N CB -0.018 38.611 38.487 0.237 0.000 0.989 267 N HN 0.158 nan 8.380 nan 0.000 0.426 268 L N 1.474 122.924 121.223 0.378 0.000 2.017 268 L HA -0.072 4.269 4.340 0.001 0.000 0.208 268 L C 1.777 178.871 176.870 0.374 0.000 1.073 268 L CA 1.451 56.550 54.840 0.430 0.000 0.745 268 L CB -0.403 41.957 42.059 0.501 0.000 0.894 268 L HN 0.173 nan 8.230 nan 0.000 0.432 269 I N -1.525 119.231 120.570 0.311 0.000 2.133 269 I HA -0.354 3.817 4.170 0.001 0.000 0.238 269 I C 2.530 178.772 176.117 0.208 0.000 1.074 269 I CA 1.479 62.889 61.300 0.183 0.000 1.342 269 I CB -0.661 37.289 38.000 -0.082 0.000 1.053 269 I HN 0.320 nan 8.210 nan 0.000 0.404 270 C N 1.214 120.586 119.300 0.119 0.000 2.409 270 C HA -0.125 4.335 4.460 0.001 0.000 0.284 270 C C 2.827 177.899 174.990 0.136 0.000 1.354 270 C CA 1.185 60.259 59.018 0.093 0.000 1.787 270 C CB -1.749 26.022 27.740 0.051 0.000 1.900 270 C HN 0.715 nan 8.230 nan 0.000 0.520 271 G N -1.083 107.830 108.800 0.189 0.000 2.395 271 G HA2 -0.147 3.813 3.960 0.001 0.000 0.214 271 G HA3 -0.147 3.813 3.960 0.001 0.000 0.214 271 G C 1.339 176.366 174.900 0.211 0.000 1.177 271 G CA 0.525 45.730 45.100 0.176 0.000 0.794 271 G HN 0.462 nan 8.290 nan 0.000 0.532 272 F N 1.101 121.146 119.950 0.159 0.000 2.069 272 F HA -0.065 4.462 4.527 0.001 0.000 0.298 272 F C 2.318 178.211 175.800 0.154 0.000 1.113 272 F CA 1.044 59.156 58.000 0.186 0.000 1.214 272 F CB -0.349 38.835 39.000 0.306 0.000 0.978 272 F HN 0.046 nan 8.300 nan 0.000 0.474 273 L N 1.001 122.325 121.223 0.170 0.000 2.042 273 L HA -0.216 4.124 4.340 0.001 0.000 0.210 273 L C 2.691 179.541 176.870 -0.033 0.000 1.076 273 L CA 2.069 56.936 54.840 0.045 0.000 0.749 273 L CB -1.191 40.961 42.059 0.156 0.000 0.893 273 L HN 0.237 nan 8.230 nan 0.000 0.432 274 R N -0.457 120.051 120.500 0.013 0.000 2.120 274 R HA -0.161 4.180 4.340 0.001 0.000 0.234 274 R C 2.120 178.403 176.300 -0.029 0.000 1.123 274 R CA 1.356 57.458 56.100 0.004 0.000 0.975 274 R CB -0.034 30.284 30.300 0.029 0.000 0.866 274 R HN 0.303 nan 8.270 nan 0.000 0.446 275 K N 0.081 120.444 120.400 -0.061 0.000 2.228 275 K HA -0.026 4.294 4.320 0.001 0.000 0.202 275 K C 1.936 178.469 176.600 -0.111 0.000 1.051 275 K CA 0.894 57.140 56.287 -0.068 0.000 0.960 275 K CB 0.056 32.530 32.500 -0.044 0.000 0.743 275 K HN 0.284 nan 8.250 nan 0.000 0.458 276 I N 0.732 121.175 120.570 -0.211 0.000 3.030 276 I HA -0.002 4.168 4.170 0.001 0.000 0.270 276 I C 0.862 176.932 176.117 -0.080 0.000 1.211 276 I CA -0.060 61.131 61.300 -0.182 0.000 1.479 276 I CB 0.076 37.856 38.000 -0.366 0.000 1.105 276 I HN -0.025 nan 8.210 nan 0.000 0.447 277 A N 0.000 122.783 122.820 -0.061 0.000 2.254 277 A HA 0.000 4.320 4.320 0.001 0.000 0.244 277 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 277 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486