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_B 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 0.000 175.713 176.000 -0.479 0.000 1.003 5 Q CA 0.000 55.520 55.803 -0.471 0.000 1.022 5 Q CB 0.000 28.621 28.738 -0.195 0.000 1.108 6 F N 0.696 120.669 119.950 0.040 0.000 2.458 6 F HA 0.497 5.024 4.527 0.000 0.000 0.330 6 F C 1.017 176.815 175.800 -0.003 0.000 1.082 6 F CA -0.966 57.029 58.000 -0.008 0.000 0.995 6 F CB 1.893 40.860 39.000 -0.055 0.000 1.170 6 F HN 0.370 nan 8.300 nan 0.000 0.478 7 S N 0.985 116.779 115.700 0.156 0.000 2.560 7 S HA 0.015 4.486 4.470 0.000 0.000 0.284 7 S C 0.349 174.910 174.600 -0.064 0.000 1.327 7 S CA -0.181 58.053 58.200 0.057 0.000 1.055 7 S CB 0.146 63.345 63.200 -0.002 0.000 0.868 7 S HN 0.695 nan 8.310 nan 0.000 0.506 8 H N 3.497 122.455 119.070 -0.187 0.000 2.674 8 H HA 0.189 4.745 4.556 0.000 0.000 0.274 8 H C 0.921 175.802 175.328 -0.746 0.000 1.121 8 H CA -0.292 55.506 56.048 -0.417 0.000 1.132 8 H CB 0.318 29.746 29.762 -0.557 0.000 1.606 8 H HN 0.604 nan 8.280 nan 0.000 0.558 9 N N 1.509 120.006 118.700 -0.337 0.000 2.061 9 N HA -0.123 4.618 4.740 0.000 0.000 0.193 9 N C -0.981 174.491 175.510 -0.064 0.000 1.030 9 N CA 1.022 53.975 53.050 -0.162 0.000 0.856 9 N CB -1.313 37.178 38.487 0.006 0.000 1.023 9 N HN 0.341 nan 8.380 nan 0.000 0.424 10 P HA -0.124 nan 4.420 nan 0.000 0.216 10 P C 1.592 178.946 177.300 0.089 0.000 1.157 10 P CA 0.975 64.085 63.100 0.017 0.000 0.880 10 P CB -0.015 31.686 31.700 0.001 0.000 0.791 11 L N -2.176 119.072 121.223 0.042 0.000 2.012 11 L HA -0.151 4.189 4.340 0.000 0.000 0.210 11 L C 2.450 179.444 176.870 0.208 0.000 1.073 11 L CA 1.817 56.713 54.840 0.093 0.000 0.748 11 L CB -1.720 40.379 42.059 0.067 0.000 0.891 11 L HN -0.022 nan 8.230 nan 0.000 0.431 12 F N -1.224 118.811 119.950 0.142 0.000 2.065 12 F HA -0.351 4.176 4.527 0.000 0.000 0.298 12 F C 2.710 178.573 175.800 0.106 0.000 1.112 12 F CA 0.930 58.997 58.000 0.111 0.000 1.212 12 F CB -0.860 38.204 39.000 0.106 0.000 0.975 12 F HN 0.164 nan 8.300 nan 0.000 0.476 13 C N 0.641 120.134 119.300 0.322 0.000 2.398 13 C HA -0.231 4.230 4.460 0.000 0.000 0.276 13 C C 2.701 177.802 174.990 0.184 0.000 1.222 13 C CA 0.395 59.543 59.018 0.217 0.000 1.746 13 C CB -1.146 26.727 27.740 0.222 0.000 2.039 13 C HN 0.402 nan 8.230 nan 0.000 0.470 14 I N 1.284 121.965 120.570 0.185 0.000 2.185 14 I HA -0.215 3.956 4.170 0.000 0.000 0.246 14 I C 2.121 178.327 176.117 0.149 0.000 1.088 14 I CA 1.956 63.353 61.300 0.162 0.000 1.347 14 I CB -1.427 36.661 38.000 0.147 0.000 1.041 14 I HN 0.420 nan 8.210 nan 0.000 0.415 15 D N 0.607 121.102 120.400 0.158 0.000 2.123 15 D HA -0.056 4.585 4.640 0.000 0.000 0.200 15 D C 2.378 178.746 176.300 0.113 0.000 0.976 15 D CA 0.930 55.004 54.000 0.124 0.000 0.831 15 D CB -0.082 40.793 40.800 0.124 0.000 0.974 15 D HN 0.329 nan 8.370 nan 0.000 0.469 16 I N 0.894 121.548 120.570 0.141 0.000 2.286 16 I HA -0.226 3.944 4.170 0.000 0.000 0.248 16 I C 2.359 178.610 176.117 0.224 0.000 1.115 16 I CA 0.792 62.189 61.300 0.160 0.000 1.392 16 I CB -0.193 37.909 38.000 0.170 0.000 1.065 16 I HN -0.033 nan 8.210 nan 0.000 0.418 17 I N 0.667 121.350 120.570 0.189 0.000 2.252 17 I HA -0.247 3.923 4.170 0.000 0.000 0.245 17 I C 2.447 178.674 176.117 0.183 0.000 1.102 17 I CA 1.272 62.695 61.300 0.206 0.000 1.385 17 I CB -0.404 37.693 38.000 0.161 0.000 1.064 17 I HN 0.151 nan 8.210 nan 0.000 0.414 18 K N 0.293 120.772 120.400 0.133 0.000 2.160 18 K HA -0.175 4.146 4.320 0.000 0.000 0.206 18 K C 2.025 178.646 176.600 0.034 0.000 1.047 18 K CA 1.741 58.084 56.287 0.094 0.000 0.930 18 K CB -0.281 32.264 32.500 0.076 0.000 0.720 18 K HN 0.309 nan 8.250 nan 0.000 0.450 19 T N -0.150 114.388 114.554 -0.026 0.000 2.867 19 T HA -0.096 4.255 4.350 0.000 0.000 0.268 19 T C 1.228 175.745 174.700 -0.305 0.000 1.057 19 T CA 1.162 63.137 62.100 -0.208 0.000 1.136 19 T CB -0.099 68.544 68.868 -0.375 0.000 0.874 19 T HN 0.269 nan 8.240 nan 0.000 0.466 20 Y N 0.129 120.429 120.300 -0.000 0.000 2.479 20 Y HA 0.374 4.925 4.550 0.000 0.000 0.283 20 Y C 1.211 177.090 175.900 -0.035 0.000 1.109 20 Y CA 0.084 58.172 58.100 -0.020 0.000 1.239 20 Y CB 0.542 38.983 38.460 -0.031 0.000 1.108 20 Y HN -0.129 nan 8.280 nan 0.000 0.548 21 K N 1.614 122.089 120.400 0.124 0.000 2.753 21 K HA 0.281 4.601 4.320 0.000 0.000 0.185 21 K C -3.107 173.555 176.600 0.104 0.000 1.071 21 K CA -2.658 53.654 56.287 0.042 0.000 0.999 21 K CB 0.513 32.987 32.500 -0.043 0.000 1.244 21 K HN -0.129 nan 8.250 nan 0.000 0.594 22 P HA 0.152 nan 4.420 nan 0.000 0.275 22 P C -0.921 176.461 177.300 0.137 0.000 1.228 22 P CA 0.179 63.335 63.100 0.093 0.000 0.786 22 P CB 0.597 32.327 31.700 0.049 0.000 0.927 23 D N -0.098 120.381 120.400 0.133 0.000 2.697 23 D HA -0.239 4.402 4.640 0.000 0.000 0.238 23 D C -0.710 175.720 176.300 0.218 0.000 1.152 23 D CA 1.154 55.236 54.000 0.135 0.000 0.666 23 D CB -1.616 39.247 40.800 0.105 0.000 1.037 23 D HN 0.386 nan 8.370 nan 0.000 0.423 24 F N 0.464 120.440 119.950 0.044 0.000 2.562 24 F HA 0.357 4.884 4.527 0.001 0.000 0.319 24 F C -0.687 175.134 175.800 0.035 0.000 1.154 24 F CA -0.383 57.639 58.000 0.036 0.000 0.931 24 F CB 1.925 40.936 39.000 0.019 0.000 1.198 24 F HN -0.230 nan 8.300 nan 0.000 0.444 25 T N 7.975 122.152 114.554 -0.627 0.000 2.912 25 T HA 0.351 4.702 4.350 0.000 0.000 0.326 25 T C -2.749 171.542 174.700 -0.682 0.000 1.080 25 T CA -1.166 60.654 62.100 -0.466 0.000 1.000 25 T CB 1.186 69.936 68.868 -0.197 0.000 1.008 25 T HN 0.343 nan 8.240 nan 0.000 0.473 26 P HA 0.309 nan 4.420 nan 0.000 0.275 26 P C 0.362 177.563 177.300 -0.165 0.000 1.228 26 P CA -0.460 62.407 63.100 -0.389 0.000 0.786 26 P CB 1.737 33.389 31.700 -0.080 0.000 0.927 27 R N 0.850 121.293 120.500 -0.094 0.000 2.142 27 R HA 0.197 4.537 4.340 0.000 0.000 0.204 27 R C 0.095 176.378 176.300 -0.027 0.000 1.059 27 R CA 0.567 56.644 56.100 -0.038 0.000 1.055 27 R CB 0.311 30.606 30.300 -0.009 0.000 0.976 27 R HN 0.342 nan 8.270 nan 0.000 0.483 28 V N 1.134 121.045 119.914 -0.005 0.000 2.555 28 V HA 0.552 4.672 4.120 0.000 0.000 0.302 28 V C -0.413 175.607 176.094 -0.124 0.000 1.038 28 V CA -0.985 61.274 62.300 -0.069 0.000 0.887 28 V CB 1.596 33.431 31.823 0.020 0.000 0.991 28 V HN 0.186 nan 8.190 nan 0.000 0.434 29 A N 4.189 126.792 122.820 -0.363 0.000 2.317 29 A HA 0.924 5.244 4.320 0.000 0.000 0.327 29 A C -1.203 176.047 177.584 -0.555 0.000 1.178 29 A CA -0.303 51.372 52.037 -0.603 0.000 0.817 29 A CB 0.686 18.901 19.000 -1.309 0.000 1.189 29 A HN 0.607 nan 8.150 nan 0.000 0.489 30 F N 0.818 120.585 119.950 -0.306 0.000 2.546 30 F HA 0.600 5.127 4.527 0.000 0.000 0.320 30 F C 0.027 175.824 175.800 -0.005 0.000 1.076 30 F CA -0.505 57.433 58.000 -0.103 0.000 0.928 30 F CB 2.156 41.091 39.000 -0.109 0.000 1.189 30 F HN 0.341 nan 8.300 nan 0.000 0.465 31 I N 4.620 125.331 120.570 0.235 0.000 2.390 31 I HA 0.298 4.468 4.170 0.000 0.000 0.283 31 I C -1.106 175.098 176.117 0.144 0.000 1.016 31 I CA -0.397 61.032 61.300 0.216 0.000 1.151 31 I CB 1.059 39.170 38.000 0.185 0.000 1.293 31 I HN 0.308 nan 8.210 nan 0.000 0.458 32 L N 6.303 127.581 121.223 0.091 0.000 2.259 32 L HA 0.478 4.819 4.340 0.000 0.000 0.288 32 L C 1.164 177.980 176.870 -0.090 0.000 1.051 32 L CA -0.343 54.484 54.840 -0.021 0.000 0.824 32 L CB 0.936 42.952 42.059 -0.071 0.000 1.206 32 L HN 0.670 nan 8.230 nan 0.000 0.429 33 G N 2.251 111.003 108.800 -0.080 0.000 2.522 33 G HA2 0.027 3.988 3.960 0.000 0.000 0.223 33 G HA3 0.027 3.988 3.960 0.000 0.000 0.223 33 G C 0.073 174.789 174.900 -0.308 0.000 1.565 33 G CA -0.434 44.564 45.100 -0.170 0.000 1.053 33 G HN 0.541 nan 8.290 nan 0.000 0.547 34 S N -0.133 115.548 115.700 -0.032 0.000 2.510 34 S HA 0.417 4.887 4.470 0.000 0.000 0.279 34 S C 1.173 175.807 174.600 0.058 0.000 1.284 34 S CA 0.530 58.797 58.200 0.112 0.000 1.059 34 S CB 0.723 64.153 63.200 0.383 0.000 0.901 34 S HN 1.746 nan 8.310 nan 0.000 0.491 35 G N 2.598 111.415 108.800 0.028 0.000 2.361 35 G HA2 -0.244 3.716 3.960 0.000 0.000 0.294 35 G HA3 -0.244 3.716 3.960 0.000 0.000 0.294 35 G C 0.313 175.196 174.900 -0.028 0.000 1.004 35 G CA 0.429 45.531 45.100 0.002 0.000 0.870 35 G HN 0.703 nan 8.290 nan 0.000 0.510 36 L N -0.935 120.247 121.223 -0.069 0.000 2.817 36 L HA 0.285 4.625 4.340 0.000 0.000 0.248 36 L C 2.568 179.340 176.870 -0.164 0.000 1.133 36 L CA 0.582 55.341 54.840 -0.135 0.000 0.935 36 L CB 0.242 42.196 42.059 -0.176 0.000 1.266 36 L HN 0.255 nan 8.230 nan 0.000 0.535 37 G N 0.105 108.833 108.800 -0.121 0.000 2.625 37 G HA2 -0.156 3.804 3.960 0.000 0.000 0.214 37 G HA3 -0.156 3.804 3.960 0.000 0.000 0.214 37 G C 1.598 176.429 174.900 -0.115 0.000 1.132 37 G CA 0.685 45.715 45.100 -0.118 0.000 0.782 37 G HN 0.387 nan 8.290 nan 0.000 0.538 38 A N 0.257 123.015 122.820 -0.104 0.000 2.234 38 A HA 0.041 4.361 4.320 0.000 0.000 0.216 38 A C 2.168 179.685 177.584 -0.112 0.000 1.167 38 A CA 1.393 53.376 52.037 -0.089 0.000 0.698 38 A CB -0.184 18.774 19.000 -0.069 0.000 0.779 38 A HN 0.480 nan 8.150 nan 0.000 0.475 39 L N -0.699 120.430 121.223 -0.158 0.000 2.095 39 L HA 0.166 4.506 4.340 0.000 0.000 0.204 39 L C 2.460 179.217 176.870 -0.189 0.000 1.080 39 L CA 2.022 56.744 54.840 -0.197 0.000 0.759 39 L CB -0.870 41.011 42.059 -0.298 0.000 0.914 39 L HN 0.248 nan 8.230 nan 0.000 0.439 40 A N -0.762 121.950 122.820 -0.179 0.000 2.186 40 A HA -0.199 4.121 4.320 0.000 0.000 0.219 40 A C 1.723 179.240 177.584 -0.113 0.000 1.159 40 A CA 1.692 53.639 52.037 -0.150 0.000 0.680 40 A CB -0.840 18.088 19.000 -0.120 0.000 0.787 40 A HN 0.594 nan 8.150 nan 0.000 0.467 41 D N -0.599 119.741 120.400 -0.100 0.000 2.317 41 D HA -0.044 4.596 4.640 0.000 0.000 0.211 41 D C 1.364 177.623 176.300 -0.069 0.000 0.966 41 D CA 0.822 54.776 54.000 -0.076 0.000 0.876 41 D CB -0.072 40.689 40.800 -0.064 0.000 0.927 41 D HN 0.636 nan 8.370 nan 0.000 0.519 42 Q N 0.030 119.781 119.800 -0.081 0.000 2.204 42 Q HA 0.250 4.590 4.340 0.000 0.000 0.209 42 Q C 0.143 176.106 176.000 -0.062 0.000 0.861 42 Q CA -0.158 55.606 55.803 -0.065 0.000 0.971 42 Q CB 1.043 29.740 28.738 -0.067 0.000 1.095 42 Q HN 0.223 nan 8.270 nan 0.000 0.486 43 I N 1.611 122.139 120.570 -0.071 0.000 2.416 43 I HA 0.035 4.206 4.170 0.000 0.000 0.288 43 I C 0.531 176.634 176.117 -0.023 0.000 1.051 43 I CA -0.085 61.182 61.300 -0.055 0.000 1.375 43 I CB 0.801 38.753 38.000 -0.080 0.000 1.407 43 I HN 0.073 nan 8.210 nan 0.000 0.516 44 E N 5.474 125.687 120.200 0.022 0.000 2.344 44 E HA 0.056 4.406 4.350 0.000 0.000 0.270 44 E C -0.164 176.462 176.600 0.042 0.000 1.021 44 E CA 0.002 56.428 56.400 0.043 0.000 0.887 44 E CB 0.301 30.051 29.700 0.084 0.000 0.997 44 E HN 0.530 nan 8.360 nan 0.000 0.429 45 N N 1.070 119.779 118.700 0.015 0.000 2.725 45 N HA -0.246 4.494 4.740 0.000 0.000 0.251 45 N C -1.093 174.379 175.510 -0.062 0.000 1.031 45 N CA 0.385 53.431 53.050 -0.005 0.000 0.720 45 N CB -0.770 37.739 38.487 0.036 0.000 0.930 45 N HN 0.465 nan 8.380 nan 0.000 0.543 46 A N 0.013 122.794 122.820 -0.065 0.000 2.450 46 A HA 0.500 4.820 4.320 0.000 0.000 0.255 46 A C 0.441 177.965 177.584 -0.100 0.000 1.096 46 A CA -0.167 51.811 52.037 -0.098 0.000 0.778 46 A CB 0.670 19.622 19.000 -0.080 0.000 1.031 46 A HN 0.156 nan 8.150 nan 0.000 0.494 47 V N 2.063 121.897 119.914 -0.134 0.000 2.417 47 V HA 0.639 4.760 4.120 0.000 0.000 0.291 47 V C 0.451 176.474 176.094 -0.118 0.000 1.024 47 V CA -0.254 61.980 62.300 -0.110 0.000 0.861 47 V CB 1.328 33.086 31.823 -0.109 0.000 0.985 47 V HN 1.126 nan 8.190 nan 0.000 0.436 48 A N 6.439 129.188 122.820 -0.119 0.000 2.287 48 A HA 0.868 5.188 4.320 0.000 0.000 0.317 48 A C -0.664 176.786 177.584 -0.223 0.000 1.220 48 A CA -0.462 51.487 52.037 -0.147 0.000 0.835 48 A CB 0.476 19.401 19.000 -0.126 0.000 1.180 48 A HN 0.789 nan 8.150 nan 0.000 0.500 49 I N 2.160 122.582 120.570 -0.246 0.000 2.362 49 I HA 0.264 4.434 4.170 0.000 0.000 0.289 49 I C 0.725 176.696 176.117 -0.244 0.000 0.994 49 I CA -0.454 60.636 61.300 -0.350 0.000 1.158 49 I CB 1.928 39.700 38.000 -0.380 0.000 1.315 49 I HN 0.615 nan 8.210 nan 0.000 0.451 50 S N 4.420 119.984 115.700 -0.226 0.000 2.562 50 S HA 0.117 4.587 4.470 0.000 0.000 0.281 50 S C 1.066 175.644 174.600 -0.037 0.000 1.333 50 S CA -0.083 58.021 58.200 -0.160 0.000 1.052 50 S CB 0.424 63.554 63.200 -0.116 0.000 0.884 50 S HN 0.434 nan 8.310 nan 0.000 0.506 51 Y N 2.328 122.580 120.300 -0.080 0.000 2.315 51 Y HA -0.065 4.485 4.550 0.000 0.000 0.288 51 Y C 2.215 178.107 175.900 -0.013 0.000 1.154 51 Y CA 1.120 59.196 58.100 -0.040 0.000 1.229 51 Y CB -0.821 37.695 38.460 0.095 0.000 0.980 51 Y HN 0.771 nan 8.280 nan 0.000 0.540 52 E N -0.025 120.256 120.200 0.134 0.000 2.267 52 E HA -0.192 4.158 4.350 0.000 0.000 0.197 52 E C 1.572 178.202 176.600 0.051 0.000 0.998 52 E CA 0.995 57.443 56.400 0.080 0.000 0.830 52 E CB -0.121 29.603 29.700 0.040 0.000 0.751 52 E HN 0.471 nan 8.360 nan 0.000 0.491 53 K N 0.050 120.460 120.400 0.017 0.000 2.367 53 K HA 0.159 4.480 4.320 0.000 0.000 0.194 53 K C 0.080 176.686 176.600 0.011 0.000 1.027 53 K CA 0.053 56.342 56.287 0.004 0.000 1.075 53 K CB 0.574 33.038 32.500 -0.059 0.000 0.845 53 K HN -0.004 nan 8.250 nan 0.000 0.529 54 L N 3.567 124.787 121.223 -0.005 0.000 2.313 54 L HA 0.306 4.647 4.340 0.000 0.000 0.273 54 L C -2.371 174.593 176.870 0.157 0.000 1.028 54 L CA -2.271 52.554 54.840 -0.025 0.000 0.871 54 L CB 0.942 42.724 42.059 -0.461 0.000 1.242 54 L HN -0.164 nan 8.230 nan 0.000 0.434 55 P HA 0.011 nan 4.420 nan 0.000 0.262 55 P C 0.896 178.333 177.300 0.229 0.000 1.182 55 P CA 0.984 64.217 63.100 0.222 0.000 0.761 55 P CB 1.278 33.160 31.700 0.303 0.000 0.795 56 G N 2.424 111.304 108.800 0.134 0.000 2.279 56 G HA2 -0.246 3.715 3.960 0.000 0.000 0.223 56 G HA3 -0.246 3.715 3.960 0.000 0.000 0.223 56 G C -0.007 174.825 174.900 -0.112 0.000 1.015 56 G CA -0.495 44.607 45.100 0.003 0.000 0.621 56 G HN 0.407 nan 8.290 nan 0.000 0.506 57 F N 2.697 122.525 119.950 -0.202 0.000 2.506 57 F HA 0.454 4.982 4.527 0.000 0.000 0.351 57 F C -1.518 174.094 175.800 -0.315 0.000 1.136 57 F CA -1.343 56.415 58.000 -0.402 0.000 1.298 57 F CB 0.474 39.102 39.000 -0.621 0.000 1.145 57 F HN -0.130 nan 8.300 nan 0.000 0.593 58 P HA 0.056 nan 4.420 nan 0.000 0.259 58 P C -0.656 176.742 177.300 0.164 0.000 1.635 58 P CA -0.054 63.003 63.100 -0.071 0.000 1.199 58 P CB -0.241 31.412 31.700 -0.078 0.000 1.850 59 V N 2.540 122.558 119.914 0.173 0.000 2.506 59 V HA -0.083 4.038 4.120 0.000 0.000 0.296 59 V C 1.364 177.561 176.094 0.171 0.000 1.004 59 V CA 0.484 62.923 62.300 0.233 0.000 1.150 59 V CB -0.335 31.574 31.823 0.142 0.000 0.911 59 V HN 0.483 nan 8.190 nan 0.000 0.476 60 S N 4.200 120.024 115.700 0.207 0.000 2.559 60 S HA 0.146 4.616 4.470 0.000 0.000 0.282 60 S C 1.125 175.755 174.600 0.050 0.000 1.336 60 S CA 0.448 58.730 58.200 0.137 0.000 1.037 60 S CB 0.616 63.902 63.200 0.143 0.000 0.853 60 S HN 1.150 nan 8.310 nan 0.000 0.523 61 T N -0.150 114.408 114.554 0.007 0.000 3.328 61 T HA 0.277 4.628 4.350 0.000 0.000 0.297 61 T C -0.335 174.311 174.700 -0.090 0.000 0.882 61 T CA -0.249 61.827 62.100 -0.040 0.000 0.906 61 T CB -0.243 68.608 68.868 -0.027 0.000 1.210 61 T HN 0.348 nan 8.240 nan 0.000 0.631 62 V N 2.512 122.371 119.914 -0.091 0.000 2.715 62 V HA 0.485 4.606 4.120 0.000 0.000 0.310 62 V C -0.348 175.749 176.094 0.005 0.000 1.054 62 V CA -1.130 61.097 62.300 -0.121 0.000 0.928 62 V CB 1.596 33.265 31.823 -0.256 0.000 1.007 62 V HN 0.438 nan 8.190 nan 0.000 0.437 63 H N 2.371 121.569 119.070 0.213 0.000 2.764 63 H HA 0.350 4.906 4.556 0.000 0.000 0.341 63 H C 1.206 176.810 175.328 0.460 0.000 1.072 63 H CA 1.395 57.637 56.048 0.323 0.000 1.444 63 H CB 1.102 31.066 29.762 0.337 0.000 1.458 63 H HN 1.039 nan 8.280 nan 0.000 0.572 64 G N 3.001 112.076 108.800 0.460 0.000 2.176 64 G HA2 -0.204 3.756 3.960 0.000 0.000 0.232 64 G HA3 -0.204 3.756 3.960 0.000 0.000 0.232 64 G C -0.471 174.595 174.900 0.277 0.000 0.986 64 G CA -0.237 45.076 45.100 0.354 0.000 0.643 64 G HN 0.726 nan 8.290 nan 0.000 0.522 65 H N -0.595 118.575 119.070 0.166 0.000 2.906 65 H HA 0.734 5.290 4.556 0.000 0.000 0.324 65 H C 0.883 176.251 175.328 0.066 0.000 0.973 65 H CA 0.326 56.456 56.048 0.137 0.000 1.321 65 H CB 1.505 31.384 29.762 0.195 0.000 1.535 65 H HN 0.285 nan 8.280 nan 0.000 0.518 66 A N 2.793 125.658 122.820 0.075 0.000 1.832 66 A HA 0.377 4.698 4.320 0.000 0.000 0.214 66 A C 1.597 179.123 177.584 -0.096 0.000 1.204 66 A CA 1.158 53.184 52.037 -0.019 0.000 0.606 66 A CB -0.509 18.443 19.000 -0.079 0.000 0.849 66 A HN 1.124 nan 8.150 nan 0.000 0.445 67 G N -0.901 107.708 108.800 -0.319 0.000 2.192 67 G HA2 0.031 3.991 3.960 0.000 0.000 0.152 67 G HA3 0.031 3.991 3.960 0.000 0.000 0.152 67 G C -0.473 173.735 174.900 -1.154 0.000 1.057 67 G CA 0.093 44.806 45.100 -0.645 0.000 0.748 67 G HN 0.534 nan 8.290 nan 0.000 0.488 68 E N -0.833 118.742 120.200 -1.042 0.000 2.299 68 E HA 0.703 5.054 4.350 0.000 0.000 0.265 68 E C -1.183 175.195 176.600 -0.371 0.000 0.911 68 E CA -1.180 54.847 56.400 -0.621 0.000 0.789 68 E CB 2.692 32.215 29.700 -0.294 0.000 1.246 68 E HN 0.139 nan 8.360 nan 0.000 0.427 69 L N 2.296 123.464 121.223 -0.093 0.000 2.318 69 L HA 0.310 4.650 4.340 0.000 0.000 0.277 69 L C -1.474 175.401 176.870 0.008 0.000 1.008 69 L CA -0.648 54.254 54.840 0.102 0.000 0.846 69 L CB 1.381 43.502 42.059 0.103 0.000 1.220 69 L HN 0.281 nan 8.230 nan 0.000 0.423 70 V N 6.188 126.115 119.914 0.021 0.000 2.407 70 V HA 0.447 4.567 4.120 0.000 0.000 0.278 70 V C -0.199 175.880 176.094 -0.024 0.000 1.037 70 V CA -0.451 61.828 62.300 -0.035 0.000 0.900 70 V CB 1.288 33.077 31.823 -0.057 0.000 0.983 70 V HN 0.509 nan 8.190 nan 0.000 0.459 71 L N 4.826 125.988 121.223 -0.102 0.000 2.341 71 L HA 1.012 5.352 4.340 0.000 0.000 0.278 71 L C 0.581 177.220 176.870 -0.385 0.000 1.005 71 L CA 0.422 55.145 54.840 -0.194 0.000 0.818 71 L CB 1.619 43.514 42.059 -0.274 0.000 1.259 71 L HN 0.871 nan 8.230 nan 0.000 0.418 72 G N 0.329 108.909 108.800 -0.367 0.000 2.435 72 G HA2 0.279 4.239 3.960 0.000 0.000 0.228 72 G HA3 0.279 4.239 3.960 0.000 0.000 0.228 72 G C -1.589 173.216 174.900 -0.159 0.000 1.198 72 G CA -0.571 44.329 45.100 -0.335 0.000 0.948 72 G HN 0.428 nan 8.290 nan 0.000 0.487 73 H N -0.771 118.344 119.070 0.075 0.000 2.622 73 H HA 0.758 5.314 4.556 0.000 0.000 0.363 73 H C -1.250 174.101 175.328 0.037 0.000 1.151 73 H CA -0.356 55.758 56.048 0.110 0.000 1.184 73 H CB 2.215 32.040 29.762 0.105 0.000 1.643 73 H HN 0.297 nan 8.280 nan 0.000 0.531 74 L N 2.940 124.267 121.223 0.174 0.000 2.482 74 L HA 0.137 4.477 4.340 0.000 0.000 0.269 74 L C -0.270 176.649 176.870 0.082 0.000 0.967 74 L CA -0.235 54.644 54.840 0.064 0.000 0.851 74 L CB 1.361 43.401 42.059 -0.031 0.000 1.242 74 L HN 0.630 nan 8.230 nan 0.000 0.404 75 Q N 3.067 122.900 119.800 0.055 0.000 2.487 75 Q HA -0.201 4.140 4.340 0.000 0.000 0.279 75 Q C 1.032 177.065 176.000 0.054 0.000 1.228 75 Q CA 1.110 56.941 55.803 0.046 0.000 0.873 75 Q CB -1.804 26.962 28.738 0.048 0.000 1.260 75 Q HN 1.246 nan 8.270 nan 0.000 0.471 76 G N -1.629 107.206 108.800 0.059 0.000 2.203 76 G HA2 -0.315 3.646 3.960 0.000 0.000 0.263 76 G HA3 -0.315 3.646 3.960 0.000 0.000 0.263 76 G C 0.132 175.110 174.900 0.130 0.000 1.012 76 G CA 0.393 45.508 45.100 0.026 0.000 0.749 76 G HN 0.415 nan 8.290 nan 0.000 0.512 77 V N 2.014 122.065 119.914 0.229 0.000 2.448 77 V HA 0.506 4.626 4.120 0.000 0.000 0.295 77 V C -1.544 174.741 176.094 0.318 0.000 1.025 77 V CA -1.818 60.623 62.300 0.235 0.000 0.859 77 V CB 2.112 34.020 31.823 0.142 0.000 0.988 77 V HN 0.196 nan 8.190 nan 0.000 0.431 78 P HA 0.168 nan 4.420 nan 0.000 0.267 78 P C -0.833 176.495 177.300 0.048 0.000 1.205 78 P CA 0.305 63.356 63.100 -0.082 0.000 0.765 78 P CB 1.589 33.081 31.700 -0.347 0.000 0.828 79 V N 4.390 124.447 119.914 0.238 0.000 2.888 79 V HA 0.261 4.382 4.120 0.000 0.000 0.309 79 V C -0.493 175.767 176.094 0.276 0.000 1.114 79 V CA -0.894 61.542 62.300 0.227 0.000 0.940 79 V CB 2.900 34.837 31.823 0.190 0.000 1.021 79 V HN 0.396 nan 8.190 nan 0.000 0.426 80 V N 5.672 125.712 119.914 0.210 0.000 2.350 80 V HA 0.583 4.704 4.120 0.000 0.000 0.285 80 V C -0.466 175.719 176.094 0.151 0.000 1.014 80 V CA -0.208 62.214 62.300 0.204 0.000 0.831 80 V CB 1.123 33.089 31.823 0.238 0.000 1.000 80 V HN 1.036 nan 8.190 nan 0.000 0.433 81 C N 8.213 127.611 119.300 0.163 0.000 2.322 81 C HA 0.614 5.074 4.460 0.000 0.000 0.324 81 C C 0.155 175.285 174.990 0.233 0.000 1.284 81 C CA -0.733 58.384 59.018 0.165 0.000 1.606 81 C CB 0.734 28.486 27.740 0.020 0.000 2.251 81 C HN 0.976 nan 8.230 nan 0.000 0.502 82 M N 5.960 125.759 119.600 0.332 0.000 2.151 82 M HA 0.255 4.736 4.480 0.000 0.000 0.349 82 M C -0.005 176.455 176.300 0.267 0.000 1.284 82 M CA 0.199 55.760 55.300 0.435 0.000 1.173 82 M CB 0.337 33.286 32.600 0.582 0.000 1.469 82 M HN 0.593 nan 8.290 nan 0.000 0.439 83 K N 3.382 123.871 120.400 0.149 0.000 2.220 83 K HA 0.460 4.780 4.320 0.000 0.000 0.283 83 K C 0.115 176.745 176.600 0.050 0.000 1.098 83 K CA -0.209 56.092 56.287 0.024 0.000 0.928 83 K CB 0.299 32.759 32.500 -0.067 0.000 1.214 83 K HN 0.929 nan 8.250 nan 0.000 0.442 84 G N 2.406 111.257 108.800 0.085 0.000 2.911 84 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 84 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 84 G C -0.702 174.468 174.900 0.450 0.000 1.136 84 G CA -1.020 44.202 45.100 0.204 0.000 0.764 84 G HN 0.657 nan 8.290 nan 0.000 0.626 85 R N 0.822 121.690 120.500 0.614 0.000 3.055 85 R HA 0.927 5.267 4.340 0.000 0.000 0.231 85 R C 0.493 176.907 176.300 0.190 0.000 1.443 85 R CA -0.555 55.724 56.100 0.297 0.000 1.063 85 R CB 0.959 31.316 30.300 0.094 0.000 1.514 85 R HN 1.500 nan 8.270 nan 0.000 0.510 86 G N -0.402 108.357 108.800 -0.067 0.000 2.495 86 G HA2 0.582 4.543 3.960 0.000 0.000 0.318 86 G HA3 0.582 4.543 3.960 0.000 0.000 0.318 86 G C -1.512 173.226 174.900 -0.271 0.000 1.257 86 G CA -0.566 44.485 45.100 -0.082 0.000 0.962 86 G HN 0.525 nan 8.290 nan 0.000 0.483 87 H N 0.504 119.371 119.070 -0.338 0.000 2.737 87 H HA 0.429 4.985 4.556 0.001 0.000 0.358 87 H C 0.420 175.522 175.328 -0.377 0.000 1.187 87 H CA -0.924 54.848 56.048 -0.459 0.000 1.221 87 H CB 1.671 30.764 29.762 -1.114 0.000 1.799 87 H HN 0.374 nan 8.280 nan 0.000 0.568 88 F N 1.526 121.344 119.950 -0.219 0.000 2.084 88 F HA -0.202 4.325 4.527 0.001 0.000 0.296 88 F C 1.893 177.612 175.800 -0.134 0.000 1.111 88 F CA 1.208 59.127 58.000 -0.136 0.000 1.224 88 F CB -0.493 38.474 39.000 -0.056 0.000 0.991 88 F HN 0.677 nan 8.300 nan 0.000 0.471 89 Y N 0.392 120.673 120.300 -0.031 0.000 2.738 89 Y HA -0.085 4.465 4.550 0.000 0.000 0.293 89 Y C 1.630 177.381 175.900 -0.248 0.000 1.156 89 Y CA 0.863 58.839 58.100 -0.206 0.000 1.410 89 Y CB -2.090 36.314 38.460 -0.093 0.000 0.966 89 Y HN 0.323 nan 8.280 nan 0.000 0.568 90 E N 0.486 120.514 120.200 -0.287 0.000 2.427 90 E HA 0.110 4.461 4.350 0.000 0.000 0.196 90 E C 1.600 178.092 176.600 -0.180 0.000 1.028 90 E CA 0.492 56.794 56.400 -0.162 0.000 0.864 90 E CB -0.272 29.314 29.700 -0.189 0.000 0.813 90 E HN 0.732 nan 8.360 nan 0.000 0.514 91 G N 1.610 110.223 108.800 -0.311 0.000 2.132 91 G HA2 -0.300 3.660 3.960 0.000 0.000 0.228 91 G HA3 -0.300 3.660 3.960 0.000 0.000 0.228 91 G C 0.601 175.370 174.900 -0.219 0.000 1.000 91 G CA 0.134 45.058 45.100 -0.293 0.000 0.693 91 G HN 0.210 nan 8.290 nan 0.000 0.515 92 R N -0.114 120.259 120.500 -0.212 0.000 2.543 92 R HA 0.464 4.804 4.340 0.000 0.000 0.323 92 R C 1.243 177.491 176.300 -0.086 0.000 1.002 92 R CA 0.463 56.488 56.100 -0.125 0.000 1.106 92 R CB 0.640 30.880 30.300 -0.100 0.000 1.280 92 R HN 1.532 nan 8.270 nan 0.000 0.549 93 G N 0.936 109.678 108.800 -0.096 0.000 2.746 93 G HA2 -0.242 3.718 3.960 0.000 0.000 0.685 93 G HA3 -0.242 3.718 3.960 0.000 0.000 0.685 93 G C 0.492 175.489 174.900 0.162 0.000 1.350 93 G CA -0.663 44.480 45.100 0.072 0.000 0.837 93 G HN -0.023 nan 8.290 nan 0.000 0.564 94 M N 1.020 120.744 119.600 0.207 0.000 2.629 94 M HA -0.044 4.437 4.480 0.000 0.000 0.257 94 M C 2.520 178.828 176.300 0.013 0.000 1.071 94 M CA 2.188 57.557 55.300 0.114 0.000 1.077 94 M CB -1.552 31.070 32.600 0.038 0.000 1.423 94 M HN 0.977 nan 8.290 nan 0.000 0.508 95 T N -2.750 111.798 114.554 -0.011 0.000 3.129 95 T HA 0.122 4.472 4.350 0.000 0.000 0.251 95 T C 1.661 176.298 174.700 -0.106 0.000 1.117 95 T CA -0.089 61.970 62.100 -0.067 0.000 1.034 95 T CB -0.521 68.308 68.868 -0.065 0.000 0.968 95 T HN 0.370 nan 8.240 nan 0.000 0.526 96 I N 0.223 120.738 120.570 -0.091 0.000 2.399 96 I HA -0.140 4.030 4.170 0.000 0.000 0.254 96 I C 1.672 177.671 176.117 -0.198 0.000 1.146 96 I CA 1.345 62.567 61.300 -0.130 0.000 1.412 96 I CB -0.010 37.922 38.000 -0.113 0.000 1.076 96 I HN 0.230 nan 8.210 nan 0.000 0.432 97 M N -0.823 118.654 119.600 -0.204 0.000 2.414 97 M HA 0.027 4.507 4.480 0.000 0.000 0.251 97 M C 1.995 178.097 176.300 -0.330 0.000 1.116 97 M CA 0.565 55.700 55.300 -0.275 0.000 1.056 97 M CB -0.619 31.853 32.600 -0.213 0.000 1.388 97 M HN 0.143 nan 8.290 nan 0.000 0.487 98 T N 1.336 115.725 114.554 -0.275 0.000 2.580 98 T HA -0.190 4.160 4.350 0.000 0.000 0.265 98 T C 1.355 175.805 174.700 -0.417 0.000 1.063 98 T CA 1.908 63.826 62.100 -0.304 0.000 1.170 98 T CB -0.313 68.408 68.868 -0.246 0.000 0.863 98 T HN 0.303 nan 8.240 nan 0.000 0.418 99 D N 1.128 121.281 120.400 -0.412 0.000 2.158 99 D HA -0.094 4.546 4.640 0.000 0.000 0.197 99 D C 2.322 178.264 176.300 -0.598 0.000 0.995 99 D CA 1.311 55.038 54.000 -0.454 0.000 0.846 99 D CB -0.451 40.150 40.800 -0.332 0.000 0.941 99 D HN 0.431 nan 8.370 nan 0.000 0.456 100 A N 0.776 123.111 122.820 -0.809 0.000 1.845 100 A HA -0.184 4.136 4.320 0.000 0.000 0.215 100 A C 2.246 179.224 177.584 -1.009 0.000 1.195 100 A CA 1.115 52.408 52.037 -1.240 0.000 0.616 100 A CB -0.727 17.497 19.000 -1.294 0.000 0.832 100 A HN 0.113 nan 8.150 nan 0.000 0.443 101 I N -0.033 120.127 120.570 -0.683 0.000 2.208 101 I HA -0.226 3.944 4.170 0.000 0.000 0.245 101 I C 2.549 178.472 176.117 -0.324 0.000 1.097 101 I CA 1.446 62.497 61.300 -0.414 0.000 1.363 101 I CB -0.511 37.372 38.000 -0.196 0.000 1.051 101 I HN 0.259 nan 8.210 nan 0.000 0.413 102 R N -0.740 119.503 120.500 -0.428 0.000 2.159 102 R HA -0.139 4.201 4.340 0.000 0.000 0.237 102 R C 2.147 178.307 176.300 -0.233 0.000 1.131 102 R CA 1.699 57.516 56.100 -0.472 0.000 0.982 102 R CB -0.646 29.052 30.300 -1.003 0.000 0.868 102 R HN 0.372 nan 8.270 nan 0.000 0.453 103 T N 0.713 115.117 114.554 -0.251 0.000 2.770 103 T HA -0.074 4.276 4.350 0.000 0.000 0.263 103 T C 1.316 176.082 174.700 0.110 0.000 1.039 103 T CA 1.064 63.141 62.100 -0.039 0.000 1.142 103 T CB -0.185 68.707 68.868 0.039 0.000 0.868 103 T HN 0.036 nan 8.240 nan 0.000 0.435 104 F N 2.018 122.000 119.950 0.053 0.000 2.065 104 F HA -0.084 4.443 4.527 0.000 0.000 0.298 104 F C 2.364 178.190 175.800 0.042 0.000 1.112 104 F CA 0.969 59.005 58.000 0.060 0.000 1.212 104 F CB -1.089 37.927 39.000 0.026 0.000 0.975 104 F HN 0.053 nan 8.300 nan 0.000 0.476 105 K N 0.880 121.410 120.400 0.217 0.000 2.020 105 K HA -0.171 4.149 4.320 0.000 0.000 0.212 105 K C 2.054 178.736 176.600 0.136 0.000 1.050 105 K CA 1.542 57.913 56.287 0.140 0.000 0.929 105 K CB -0.854 31.708 32.500 0.103 0.000 0.714 105 K HN 0.288 nan 8.250 nan 0.000 0.443 106 L N 0.134 121.453 121.223 0.159 0.000 2.046 106 L HA -0.145 4.195 4.340 0.000 0.000 0.208 106 L C 2.362 179.305 176.870 0.121 0.000 1.077 106 L CA 1.020 55.945 54.840 0.141 0.000 0.747 106 L CB -0.457 41.702 42.059 0.167 0.000 0.896 106 L HN 0.182 nan 8.230 nan 0.000 0.432 107 L N -0.176 121.140 121.223 0.154 0.000 2.263 107 L HA -0.201 4.139 4.340 0.000 0.000 0.216 107 L C 1.625 178.544 176.870 0.080 0.000 1.111 107 L CA 1.252 56.178 54.840 0.144 0.000 0.773 107 L CB -0.591 41.597 42.059 0.214 0.000 0.906 107 L HN 0.618 nan 8.230 nan 0.000 0.439 108 G N -2.382 106.462 108.800 0.073 0.000 2.184 108 G HA2 -0.223 3.737 3.960 0.000 0.000 0.206 108 G HA3 -0.223 3.737 3.960 0.000 0.000 0.206 108 G C 0.335 175.246 174.900 0.019 0.000 0.995 108 G CA -0.164 44.954 45.100 0.031 0.000 0.651 108 G HN 0.233 nan 8.290 nan 0.000 0.511 109 C N 1.787 121.110 119.300 0.038 0.000 2.608 109 C HA 0.366 4.826 4.460 0.000 0.000 0.407 109 C C 1.854 176.853 174.990 0.015 0.000 1.322 109 C CA 1.102 60.124 59.018 0.008 0.000 1.778 109 C CB 0.368 28.109 27.740 0.001 0.000 2.654 109 C HN 0.726 nan 8.230 nan 0.000 0.622 110 E N 0.878 121.083 120.200 0.007 0.000 2.489 110 E HA 0.358 4.708 4.350 0.000 0.000 0.204 110 E C -0.218 176.415 176.600 0.054 0.000 1.006 110 E CA -0.061 56.363 56.400 0.040 0.000 0.936 110 E CB 0.147 29.882 29.700 0.059 0.000 1.002 110 E HN 0.597 nan 8.360 nan 0.000 0.488 111 L N -1.314 119.902 121.223 -0.011 0.000 2.612 111 L HA 0.510 4.850 4.340 0.000 0.000 0.256 111 L C -2.125 174.653 176.870 -0.153 0.000 0.949 111 L CA -1.257 53.551 54.840 -0.053 0.000 0.867 111 L CB 1.869 43.863 42.059 -0.109 0.000 1.417 111 L HN -0.024 nan 8.230 nan 0.000 0.414 112 L N 2.818 123.946 121.223 -0.158 0.000 2.287 112 L HA 0.597 4.937 4.340 0.000 0.000 0.287 112 L C -1.463 175.257 176.870 -0.250 0.000 1.022 112 L CA -0.098 54.620 54.840 -0.204 0.000 0.814 112 L CB 1.147 43.152 42.059 -0.090 0.000 1.217 112 L HN 0.699 nan 8.230 nan 0.000 0.420 113 F N 6.241 125.877 119.950 -0.523 0.000 2.303 113 F HA 0.344 4.872 4.527 0.000 0.000 0.368 113 F C -0.059 175.580 175.800 -0.268 0.000 1.105 113 F CA -0.618 57.075 58.000 -0.513 0.000 1.153 113 F CB 0.517 38.924 39.000 -0.988 0.000 1.362 113 F HN 0.641 nan 8.300 nan 0.000 0.511 114 C N 6.266 125.579 119.300 0.021 0.000 2.325 114 C HA 0.649 5.109 4.460 0.000 0.000 0.347 114 C C 0.438 175.557 174.990 0.215 0.000 1.263 114 C CA -0.054 59.027 59.018 0.106 0.000 1.806 114 C CB -0.782 26.965 27.740 0.011 0.000 2.405 114 C HN 0.900 nan 8.230 nan 0.000 0.537 115 T N 4.102 118.811 114.554 0.259 0.000 2.940 115 T HA 0.787 5.137 4.350 0.000 0.000 0.288 115 T C -0.844 173.973 174.700 0.195 0.000 1.033 115 T CA -0.588 61.696 62.100 0.307 0.000 1.033 115 T CB 1.624 70.600 68.868 0.180 0.000 1.079 115 T HN 1.013 nan 8.240 nan 0.000 0.496 116 N N -0.235 118.610 118.700 0.243 0.000 3.049 116 N HA 0.355 5.095 4.740 0.000 0.000 0.244 116 N C -1.626 174.048 175.510 0.273 0.000 1.203 116 N CA -0.804 52.378 53.050 0.219 0.000 0.945 116 N CB 1.355 39.938 38.487 0.161 0.000 1.616 116 N HN 1.022 nan 8.380 nan 0.000 0.505 117 A N 0.555 123.545 122.820 0.283 0.000 2.328 117 A HA 0.843 5.163 4.320 0.000 0.000 0.284 117 A C 0.076 177.842 177.584 0.304 0.000 1.160 117 A CA 0.258 52.461 52.037 0.277 0.000 0.818 117 A CB 0.212 19.374 19.000 0.270 0.000 1.087 117 A HN 1.164 nan 8.150 nan 0.000 0.504 118 A N 1.560 124.539 122.820 0.265 0.000 2.524 118 A HA 0.926 5.247 4.320 0.000 0.000 0.289 118 A C 0.120 177.807 177.584 0.173 0.000 1.248 118 A CA -0.194 52.004 52.037 0.269 0.000 0.712 118 A CB 0.900 20.102 19.000 0.337 0.000 1.312 118 A HN 1.824 nan 8.150 nan 0.000 0.441 119 G N -0.439 108.438 108.800 0.128 0.000 2.432 119 G HA2 0.528 4.488 3.960 0.000 0.000 0.331 119 G HA3 0.528 4.488 3.960 0.000 0.000 0.331 119 G C -0.348 174.570 174.900 0.030 0.000 1.170 119 G CA 0.186 45.321 45.100 0.058 0.000 0.943 119 G HN 1.017 nan 8.290 nan 0.000 0.483 120 S N 0.135 115.842 115.700 0.011 0.000 2.554 120 S HA 0.396 4.867 4.470 0.000 0.000 0.278 120 S C 0.876 175.463 174.600 -0.021 0.000 1.242 120 S CA -0.760 57.441 58.200 0.001 0.000 1.051 120 S CB 0.816 64.018 63.200 0.003 0.000 0.986 120 S HN 0.408 nan 8.310 nan 0.000 0.502 121 L N 3.775 124.982 121.223 -0.026 0.000 2.766 121 L HA 0.367 4.708 4.340 0.000 0.000 0.242 121 L C 0.464 177.319 176.870 -0.026 0.000 1.136 121 L CA 0.007 54.825 54.840 -0.036 0.000 0.933 121 L CB 0.089 42.119 42.059 -0.048 0.000 1.241 121 L HN 0.471 nan 8.230 nan 0.000 0.522 122 R N 0.088 120.577 120.500 -0.018 0.000 2.393 122 R HA 0.298 4.638 4.340 0.000 0.000 0.315 122 R C -2.027 174.267 176.300 -0.011 0.000 0.952 122 R CA -1.748 54.344 56.100 -0.013 0.000 0.842 122 R CB 1.541 31.836 30.300 -0.008 0.000 1.163 122 R HN -0.258 nan 8.270 nan 0.000 0.450 123 P HA -0.196 nan 4.420 nan 0.000 0.220 123 P C 0.360 177.656 177.300 -0.007 0.000 1.148 123 P CA 1.167 64.261 63.100 -0.011 0.000 0.803 123 P CB 0.316 32.009 31.700 -0.011 0.000 0.782 124 E N -0.901 119.297 120.200 -0.004 0.000 2.085 124 E HA -0.074 4.276 4.350 0.000 0.000 0.194 124 E C 0.276 176.877 176.600 0.002 0.000 0.994 124 E CA 0.733 57.132 56.400 -0.001 0.000 0.801 124 E CB -0.596 29.104 29.700 0.000 0.000 0.743 124 E HN 0.035 nan 8.360 nan 0.000 0.453 125 V N 1.567 121.482 119.914 0.002 0.000 2.383 125 V HA 0.471 4.591 4.120 0.000 0.000 0.275 125 V C 0.487 176.582 176.094 0.002 0.000 1.036 125 V CA -0.234 62.069 62.300 0.005 0.000 0.889 125 V CB 1.198 33.025 31.823 0.007 0.000 0.985 125 V HN 0.296 nan 8.190 nan 0.000 0.459 126 G N 2.911 111.712 108.800 0.002 0.000 2.887 126 G HA2 0.696 4.656 3.960 0.000 0.000 0.277 126 G HA3 0.696 4.656 3.960 0.000 0.000 0.277 126 G C -0.110 174.790 174.900 0.001 0.000 1.346 126 G CA -0.414 44.685 45.100 -0.001 0.000 1.058 126 G HN 1.007 nan 8.290 nan 0.000 0.535 127 A N -1.575 121.244 122.820 -0.001 0.000 2.565 127 A HA 0.487 4.807 4.320 0.000 0.000 0.237 127 A C 1.551 179.134 177.584 -0.001 0.000 1.053 127 A CA 1.548 53.586 52.037 0.002 0.000 0.755 127 A CB -0.509 18.489 19.000 -0.002 0.000 0.980 127 A HN 2.598 nan 8.150 nan 0.000 0.506 128 G N 1.605 110.406 108.800 0.002 0.000 2.195 128 G HA2 -0.191 3.769 3.960 0.000 0.000 0.246 128 G HA3 -0.191 3.769 3.960 0.000 0.000 0.246 128 G C 0.499 175.376 174.900 -0.038 0.000 0.984 128 G CA 0.345 45.437 45.100 -0.013 0.000 0.633 128 G HN 1.194 nan 8.290 nan 0.000 0.525 129 S N 0.229 115.913 115.700 -0.026 0.000 2.617 129 S HA 0.738 5.208 4.470 0.000 0.000 0.269 129 S C 0.323 174.883 174.600 -0.067 0.000 1.292 129 S CA -0.311 57.865 58.200 -0.039 0.000 1.010 129 S CB 1.353 64.548 63.200 -0.008 0.000 0.944 129 S HN 0.420 nan 8.310 nan 0.000 0.536 130 L N 1.929 123.092 121.223 -0.100 0.000 2.334 130 L HA 0.684 5.024 4.340 0.000 0.000 0.276 130 L C -1.053 175.779 176.870 -0.062 0.000 1.014 130 L CA -0.820 53.924 54.840 -0.160 0.000 0.815 130 L CB 1.662 43.534 42.059 -0.312 0.000 1.268 130 L HN 0.304 nan 8.230 nan 0.000 0.428 131 V N 1.756 121.638 119.914 -0.054 0.000 2.577 131 V HA 0.503 4.623 4.120 0.000 0.000 0.303 131 V C 0.001 176.083 176.094 -0.021 0.000 1.042 131 V CA -0.671 61.623 62.300 -0.011 0.000 0.872 131 V CB 1.870 33.706 31.823 0.021 0.000 0.998 131 V HN 0.843 nan 8.190 nan 0.000 0.423 132 A N 6.287 129.094 122.820 -0.023 0.000 2.279 132 A HA 0.705 5.025 4.320 0.000 0.000 0.306 132 A C -0.169 177.380 177.584 -0.058 0.000 1.300 132 A CA -0.336 51.675 52.037 -0.043 0.000 0.925 132 A CB -0.129 18.850 19.000 -0.036 0.000 1.152 132 A HN 0.843 nan 8.150 nan 0.000 0.544 133 L N 2.661 123.830 121.223 -0.091 0.000 2.453 133 L HA 0.171 4.511 4.340 0.000 0.000 0.272 133 L C 1.422 178.097 176.870 -0.325 0.000 1.182 133 L CA 0.004 54.718 54.840 -0.211 0.000 0.858 133 L CB 0.564 42.440 42.059 -0.306 0.000 1.120 133 L HN 0.934 nan 8.230 nan 0.000 0.474 134 K N -0.560 119.646 120.400 -0.324 0.000 2.402 134 K HA 0.360 4.680 4.320 0.000 0.000 0.204 134 K C -0.338 176.116 176.600 -0.244 0.000 1.056 134 K CA -0.315 55.849 56.287 -0.205 0.000 1.069 134 K CB 0.800 33.255 32.500 -0.074 0.000 0.888 134 K HN 0.548 nan 8.250 nan 0.000 0.546 135 D N 0.124 120.208 120.400 -0.526 0.000 2.913 135 D HA 0.095 4.736 4.640 0.000 0.000 0.293 135 D C -1.762 174.412 176.300 -0.209 0.000 1.238 135 D CA -0.494 53.350 54.000 -0.259 0.000 0.738 135 D CB 0.961 41.714 40.800 -0.078 0.000 1.254 135 D HN 0.297 nan 8.370 nan 0.000 0.429 136 H N -0.860 118.258 119.070 0.079 0.000 3.008 136 H HA 0.653 5.209 4.556 0.001 0.000 0.354 136 H C -1.004 174.403 175.328 0.133 0.000 1.252 136 H CA -0.925 55.217 56.048 0.157 0.000 1.117 136 H CB 1.225 31.187 29.762 0.334 0.000 1.857 136 H HN 0.279 nan 8.280 nan 0.000 0.547 137 I N 2.655 123.446 120.570 0.369 0.000 2.420 137 I HA 0.084 4.255 4.170 0.000 0.000 0.282 137 I C -0.256 176.011 176.117 0.251 0.000 1.019 137 I CA -0.675 60.771 61.300 0.243 0.000 1.130 137 I CB 1.305 39.362 38.000 0.095 0.000 1.262 137 I HN 0.478 nan 8.210 nan 0.000 0.454 138 N N 3.752 122.617 118.700 0.275 0.000 2.497 138 N HA 0.181 4.921 4.740 0.000 0.000 0.268 138 N C 0.342 175.884 175.510 0.054 0.000 1.171 138 N CA 0.596 53.723 53.050 0.128 0.000 0.948 138 N CB 1.118 39.662 38.487 0.095 0.000 1.069 138 N HN 0.510 nan 8.380 nan 0.000 0.460 139 T N 2.178 116.741 114.554 0.014 0.000 2.975 139 T HA 0.219 4.570 4.350 0.000 0.000 0.261 139 T C 0.460 175.104 174.700 -0.093 0.000 0.984 139 T CA -0.164 61.933 62.100 -0.004 0.000 0.911 139 T CB 0.048 68.951 68.868 0.059 0.000 1.127 139 T HN 0.470 nan 8.240 nan 0.000 0.514 140 M N 3.402 122.900 119.600 -0.171 0.000 2.245 140 M HA 0.230 4.710 4.480 0.000 0.000 0.330 140 M C -2.193 173.904 176.300 -0.337 0.000 1.098 140 M CA -1.548 53.515 55.300 -0.394 0.000 1.172 140 M CB -0.044 32.210 32.600 -0.576 0.000 1.467 140 M HN -0.139 nan 8.290 nan 0.000 0.454 141 P HA 0.204 nan 4.420 nan 0.000 0.276 141 P C 0.248 177.461 177.300 -0.146 0.000 1.253 141 P CA 0.514 63.505 63.100 -0.183 0.000 0.766 141 P CB 0.461 32.111 31.700 -0.084 0.000 0.845 142 G N 3.060 111.813 108.800 -0.078 0.000 2.693 142 G HA2 -0.016 3.944 3.960 0.000 0.000 0.226 142 G HA3 -0.016 3.944 3.960 0.000 0.000 0.226 142 G C -0.505 174.365 174.900 -0.050 0.000 1.354 142 G CA -0.088 44.987 45.100 -0.042 0.000 0.873 142 G HN 0.910 nan 8.290 nan 0.000 0.562 143 T N -3.083 111.459 114.554 -0.020 0.000 2.864 143 T HA 0.744 5.094 4.350 0.000 0.000 0.299 143 T C -1.862 172.837 174.700 -0.001 0.000 1.166 143 T CA -0.541 61.553 62.100 -0.009 0.000 1.007 143 T CB 2.399 71.276 68.868 0.015 0.000 1.219 143 T HN 0.371 nan 8.240 nan 0.000 0.506 144 P HA 0.020 nan 4.420 nan 0.000 0.216 144 P C 1.139 178.409 177.300 -0.049 0.000 1.150 144 P CA 0.986 64.073 63.100 -0.022 0.000 0.837 144 P CB -0.054 31.628 31.700 -0.029 0.000 0.786 145 M N -1.844 117.734 119.600 -0.037 0.000 2.561 145 M HA 0.033 4.513 4.480 0.000 0.000 0.238 145 M C 0.005 176.265 176.300 -0.067 0.000 1.131 145 M CA -0.175 55.049 55.300 -0.126 0.000 1.046 145 M CB -0.729 31.756 32.600 -0.191 0.000 1.532 145 M HN -0.358 nan 8.290 nan 0.000 0.497 146 V N 1.433 121.335 119.914 -0.020 0.000 2.557 146 V HA 0.400 4.520 4.120 0.000 0.000 0.301 146 V C 1.038 177.125 176.094 -0.011 0.000 1.026 146 V CA 0.786 63.082 62.300 -0.007 0.000 1.137 146 V CB -1.043 30.784 31.823 0.007 0.000 0.917 146 V HN 0.695 nan 8.190 nan 0.000 0.484 147 G N 3.910 112.705 108.800 -0.007 0.000 2.331 147 G HA2 -0.035 3.926 3.960 0.000 0.000 0.402 147 G HA3 -0.035 3.926 3.960 0.000 0.000 0.402 147 G C -0.930 173.979 174.900 0.015 0.000 1.275 147 G CA -1.051 44.054 45.100 0.010 0.000 1.003 147 G HN 0.652 nan 8.290 nan 0.000 0.500 148 L N 0.766 122.030 121.223 0.069 0.000 2.490 148 L HA 0.204 4.545 4.340 0.000 0.000 0.274 148 L C 0.950 177.865 176.870 0.074 0.000 1.201 148 L CA -0.293 54.620 54.840 0.122 0.000 0.869 148 L CB 0.465 42.688 42.059 0.275 0.000 1.123 148 L HN 0.660 nan 8.230 nan 0.000 0.484 149 N N 1.192 119.881 118.700 -0.019 0.000 2.518 149 N HA 0.021 4.761 4.740 0.000 0.000 0.283 149 N C -0.578 174.734 175.510 -0.330 0.000 1.119 149 N CA -0.379 52.589 53.050 -0.137 0.000 0.983 149 N CB 0.839 39.252 38.487 -0.124 0.000 1.139 149 N HN 0.420 nan 8.380 nan 0.000 0.465 150 D N 2.343 122.517 120.400 -0.377 0.000 2.494 150 D HA 0.083 4.723 4.640 0.000 0.000 0.217 150 D C 0.039 176.135 176.300 -0.340 0.000 1.153 150 D CA -0.231 53.375 54.000 -0.656 0.000 0.954 150 D CB 0.106 40.682 40.800 -0.374 0.000 1.034 150 D HN 0.535 nan 8.370 nan 0.000 0.518 151 D N 2.389 122.585 120.400 -0.340 0.000 2.276 151 D HA -0.240 4.400 4.640 0.000 0.000 0.200 151 D C 1.658 177.806 176.300 -0.253 0.000 1.004 151 D CA 0.909 54.779 54.000 -0.217 0.000 0.898 151 D CB 0.246 40.948 40.800 -0.163 0.000 0.906 151 D HN 0.515 nan 8.370 nan 0.000 0.457 152 R N -0.669 119.618 120.500 -0.355 0.000 2.096 152 R HA -0.108 4.232 4.340 0.000 0.000 0.235 152 R C 2.025 177.927 176.300 -0.663 0.000 1.127 152 R CA 1.030 56.814 56.100 -0.527 0.000 0.968 152 R CB -0.167 29.695 30.300 -0.731 0.000 0.861 152 R HN 0.250 nan 8.270 nan 0.000 0.440 153 F N -1.248 118.556 119.950 -0.242 0.000 2.500 153 F HA 0.314 4.841 4.527 0.001 0.000 0.285 153 F C 1.350 176.863 175.800 -0.478 0.000 1.088 153 F CA 0.470 58.298 58.000 -0.285 0.000 1.432 153 F CB 0.345 39.206 39.000 -0.233 0.000 1.131 153 F HN 0.022 nan 8.300 nan 0.000 0.582 154 G N -0.843 107.710 108.800 -0.412 0.000 2.682 154 G HA2 0.472 4.433 3.960 0.000 0.000 0.303 154 G HA3 0.472 4.433 3.960 0.000 0.000 0.303 154 G C -1.442 173.324 174.900 -0.223 0.000 1.341 154 G CA -0.715 43.956 45.100 -0.715 0.000 0.784 154 G HN -0.064 nan 8.290 nan 0.000 0.497 155 E N -0.802 119.334 120.200 -0.106 0.000 2.239 155 E HA 0.365 4.716 4.350 0.000 0.000 0.261 155 E C 1.129 177.794 176.600 0.108 0.000 1.016 155 E CA -0.856 55.564 56.400 0.033 0.000 0.882 155 E CB 2.211 31.949 29.700 0.063 0.000 1.190 155 E HN 0.438 nan 8.360 nan 0.000 0.415 156 R N 0.820 121.287 120.500 -0.055 0.000 2.083 156 R HA -0.092 4.248 4.340 0.000 0.000 0.237 156 R C -0.193 175.917 176.300 -0.317 0.000 1.137 156 R CA 1.699 57.611 56.100 -0.314 0.000 0.951 156 R CB -0.099 29.832 30.300 -0.614 0.000 0.851 156 R HN 0.328 nan 8.270 nan 0.000 0.434 157 F N 0.124 120.213 119.950 0.231 0.000 2.495 157 F HA 0.428 4.956 4.527 0.000 0.000 0.327 157 F C -0.606 175.415 175.800 0.370 0.000 1.103 157 F CA -1.290 56.853 58.000 0.240 0.000 0.949 157 F CB 1.682 40.738 39.000 0.094 0.000 1.142 157 F HN -0.004 nan 8.300 nan 0.000 0.457 158 F N -0.808 119.288 119.950 0.243 0.000 2.619 158 F HA 0.676 5.204 4.527 0.000 0.000 0.308 158 F C -0.560 175.306 175.800 0.110 0.000 1.097 158 F CA -1.252 56.840 58.000 0.154 0.000 0.953 158 F CB 1.430 40.521 39.000 0.151 0.000 1.287 158 F HN 0.351 nan 8.300 nan 0.000 0.446 159 S N 2.013 117.798 115.700 0.141 0.000 2.537 159 S HA 0.459 4.929 4.470 0.000 0.000 0.275 159 S C 0.219 174.839 174.600 0.034 0.000 1.272 159 S CA -0.702 57.512 58.200 0.022 0.000 1.050 159 S CB 0.748 63.972 63.200 0.040 0.000 0.961 159 S HN 0.786 nan 8.310 nan 0.000 0.496 160 L N 3.518 124.718 121.223 -0.039 0.000 2.653 160 L HA 0.327 4.667 4.340 0.000 0.000 0.231 160 L C 1.060 177.928 176.870 -0.004 0.000 1.153 160 L CA -0.351 54.482 54.840 -0.012 0.000 0.933 160 L CB -0.447 41.575 42.059 -0.060 0.000 1.175 160 L HN 0.717 nan 8.230 nan 0.000 0.473 161 A N 0.442 123.263 122.820 0.003 0.000 2.488 161 A HA 0.069 4.389 4.320 0.000 0.000 0.249 161 A C 1.015 178.612 177.584 0.023 0.000 1.083 161 A CA 0.216 52.258 52.037 0.008 0.000 0.768 161 A CB -0.117 18.886 19.000 0.005 0.000 1.017 161 A HN 0.571 nan 8.150 nan 0.000 0.496 162 N N 0.200 118.921 118.700 0.034 0.000 2.735 162 N HA -0.233 4.507 4.740 0.000 0.000 0.248 162 N C 0.895 176.428 175.510 0.038 0.000 1.083 162 N CA 1.620 54.698 53.050 0.046 0.000 0.703 162 N CB -1.213 37.290 38.487 0.027 0.000 1.005 162 N HN 1.013 nan 8.380 nan 0.000 0.550 163 A N -0.697 122.140 122.820 0.028 0.000 1.883 163 A HA -0.103 4.217 4.320 0.000 0.000 0.217 163 A C 0.578 178.018 177.584 -0.241 0.000 1.186 163 A CA 1.458 53.431 52.037 -0.106 0.000 0.624 163 A CB -0.412 18.492 19.000 -0.159 0.000 0.822 163 A HN 0.445 nan 8.150 nan 0.000 0.444 164 Y N 1.138 121.451 120.300 0.022 0.000 2.691 164 Y HA 0.342 4.892 4.550 0.000 0.000 0.338 164 Y C 0.069 175.979 175.900 0.018 0.000 1.148 164 Y CA -1.615 56.489 58.100 0.008 0.000 1.430 164 Y CB -0.581 37.877 38.460 -0.003 0.000 1.303 164 Y HN 0.262 nan 8.280 nan 0.000 0.499 165 D N 2.087 122.547 120.400 0.100 0.000 3.264 165 D HA -0.129 4.511 4.640 0.000 0.000 0.213 165 D C 1.132 177.493 176.300 0.102 0.000 1.112 165 D CA 0.771 54.831 54.000 0.100 0.000 0.777 165 D CB 0.857 41.759 40.800 0.170 0.000 1.156 165 D HN 0.667 nan 8.370 nan 0.000 0.556 166 A N 4.126 126.981 122.820 0.058 0.000 1.969 166 A HA -0.167 4.153 4.320 0.000 0.000 0.218 166 A C 1.983 179.590 177.584 0.037 0.000 1.169 166 A CA 1.543 53.609 52.037 0.048 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 -1.264 118.932 120.200 -0.008 0.000 2.046 167 E HA -0.178 4.172 4.350 0.000 0.000 0.190 167 E C 1.715 178.342 176.600 0.045 0.000 0.982 167 E CA 1.038 57.414 56.400 -0.040 0.000 0.800 167 E CB -0.266 29.338 29.700 -0.160 0.000 0.756 167 E HN 0.778 nan 8.360 nan 0.000 0.449 168 Y N 0.276 120.635 120.300 0.100 0.000 2.224 168 Y HA -0.126 4.424 4.550 0.001 0.000 0.289 168 Y C 2.614 178.589 175.900 0.125 0.000 1.146 168 Y CA 0.759 58.971 58.100 0.186 0.000 1.182 168 Y CB 0.107 38.666 38.460 0.164 0.000 0.983 168 Y HN -0.009 nan 8.280 nan 0.000 0.524 169 R N -0.186 120.433 120.500 0.199 0.000 2.096 169 R HA -0.183 4.157 4.340 0.000 0.000 0.235 169 R C 2.461 178.824 176.300 0.105 0.000 1.127 169 R CA 0.994 57.151 56.100 0.096 0.000 0.968 169 R CB -0.431 29.907 30.300 0.063 0.000 0.861 169 R HN 0.304 nan 8.270 nan 0.000 0.440 170 A N 0.735 123.622 122.820 0.112 0.000 1.933 170 A HA -0.140 4.180 4.320 0.000 0.000 0.218 170 A C 1.990 179.648 177.584 0.125 0.000 1.175 170 A CA 1.091 53.182 52.037 0.090 0.000 0.628 170 A CB -0.280 18.759 19.000 0.064 0.000 0.814 170 A HN 0.131 nan 8.150 nan 0.000 0.444 171 L N -1.121 120.228 121.223 0.210 0.000 2.141 171 L HA -0.068 4.272 4.340 0.000 0.000 0.209 171 L C 2.253 179.293 176.870 0.282 0.000 1.094 171 L CA 0.960 55.958 54.840 0.263 0.000 0.763 171 L CB -0.566 41.735 42.059 0.403 0.000 0.908 171 L HN 0.283 nan 8.230 nan 0.000 0.437 172 L N -1.041 120.339 121.223 0.261 0.000 2.083 172 L HA -0.204 4.136 4.340 0.000 0.000 0.209 172 L C 2.571 179.500 176.870 0.098 0.000 1.083 172 L CA 1.574 56.519 54.840 0.174 0.000 0.752 172 L CB -0.828 41.255 42.059 0.041 0.000 0.899 172 L HN 0.322 nan 8.230 nan 0.000 0.433 173 Q N -0.328 119.513 119.800 0.068 0.000 2.050 173 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 173 Q C 2.257 178.253 176.000 -0.006 0.000 0.980 173 Q CA 1.449 57.263 55.803 0.018 0.000 0.840 173 Q CB -0.288 28.462 28.738 0.020 0.000 0.898 173 Q HN 0.502 nan 8.270 nan 0.000 0.424 174 K N 0.056 120.473 120.400 0.029 0.000 2.001 174 K HA -0.130 4.190 4.320 0.000 0.000 0.214 174 K C 2.205 178.799 176.600 -0.010 0.000 1.050 174 K CA 1.617 57.912 56.287 0.014 0.000 0.934 174 K CB -0.397 32.128 32.500 0.042 0.000 0.718 174 K HN 0.003 nan 8.250 nan 0.000 0.443 175 V N 1.476 121.413 119.914 0.038 0.000 2.370 175 V HA -0.328 3.792 4.120 0.000 0.000 0.252 175 V C 2.370 178.383 176.094 -0.134 0.000 1.068 175 V CA 2.159 64.475 62.300 0.027 0.000 1.061 175 V CB -0.853 31.061 31.823 0.151 0.000 0.656 175 V HN 0.428 nan 8.190 nan 0.000 0.455 176 A N -0.631 122.049 122.820 -0.233 0.000 1.898 176 A HA -0.189 4.131 4.320 0.000 0.000 0.216 176 A C 2.306 179.584 177.584 -0.512 0.000 1.181 176 A CA 1.767 53.420 52.037 -0.639 0.000 0.620 176 A CB -0.374 18.345 19.000 -0.468 0.000 0.819 176 A HN 0.544 nan 8.150 nan 0.000 0.442 177 K N -0.211 120.043 120.400 -0.243 0.000 2.002 177 K HA -0.170 4.151 4.320 0.000 0.000 0.209 177 K C 1.952 178.469 176.600 -0.138 0.000 1.048 177 K CA 1.697 57.891 56.287 -0.155 0.000 0.930 177 K CB -0.259 32.194 32.500 -0.079 0.000 0.714 177 K HN 0.576 nan 8.250 nan 0.000 0.438 178 E N 0.609 120.745 120.200 -0.107 0.000 2.171 178 E HA -0.200 4.150 4.350 0.000 0.000 0.197 178 E C 1.340 177.902 176.600 -0.062 0.000 0.997 178 E CA 1.088 57.451 56.400 -0.062 0.000 0.810 178 E CB 0.086 29.769 29.700 -0.029 0.000 0.738 178 E HN 0.329 nan 8.360 nan 0.000 0.467 179 E N -0.615 119.504 120.200 -0.134 0.000 2.474 179 E HA 0.097 4.447 4.350 0.000 0.000 0.195 179 E C 0.497 177.095 176.600 -0.005 0.000 1.039 179 E CA 0.356 56.726 56.400 -0.049 0.000 0.881 179 E CB 1.011 30.724 29.700 0.021 0.000 0.970 179 E HN 0.265 nan 8.360 nan 0.000 0.486 180 G N 2.661 111.407 108.800 -0.091 0.000 2.385 180 G HA2 -0.238 3.723 3.960 0.000 0.000 0.294 180 G HA3 -0.238 3.723 3.960 0.000 0.000 0.294 180 G C -0.339 174.630 174.900 0.114 0.000 1.070 180 G CA 0.628 45.727 45.100 -0.001 0.000 1.172 180 G HN 0.272 nan 8.290 nan 0.000 0.516 181 F N -1.590 118.370 119.950 0.017 0.000 2.708 181 F HA 0.742 5.269 4.527 0.001 0.000 0.309 181 F C -3.041 172.762 175.800 0.005 0.000 1.120 181 F CA -3.282 54.724 58.000 0.010 0.000 0.978 181 F CB 0.384 39.389 39.000 0.009 0.000 1.283 181 F HN 0.065 nan 8.300 nan 0.000 0.439 182 P HA 0.461 nan 4.420 nan 0.000 0.279 182 P C -1.170 176.288 177.300 0.264 0.000 1.239 182 P CA -0.247 62.960 63.100 0.178 0.000 0.789 182 P CB 1.426 33.195 31.700 0.115 0.000 0.933 183 L N 2.508 123.806 121.223 0.125 0.000 2.470 183 L HA 0.303 4.643 4.340 0.000 0.000 0.253 183 L C 0.013 176.913 176.870 0.051 0.000 1.163 183 L CA -0.269 54.640 54.840 0.115 0.000 0.932 183 L CB 0.316 42.435 42.059 0.100 0.000 1.213 183 L HN 0.376 nan 8.230 nan 0.000 0.485 184 T N 1.330 115.910 114.554 0.043 0.000 2.926 184 T HA 0.308 4.658 4.350 0.000 0.000 0.307 184 T C 0.048 174.755 174.700 0.010 0.000 1.059 184 T CA -0.074 62.039 62.100 0.022 0.000 1.122 184 T CB 0.432 69.312 68.868 0.021 0.000 0.972 184 T HN 0.631 nan 8.240 nan 0.000 0.545 185 E N 1.743 121.943 120.200 0.001 0.000 2.179 185 E HA 0.613 4.963 4.350 0.000 0.000 0.275 185 E C -0.008 176.582 176.600 -0.017 0.000 0.945 185 E CA -1.114 55.279 56.400 -0.012 0.000 0.792 185 E CB 1.887 31.579 29.700 -0.014 0.000 1.125 185 E HN 0.887 nan 8.360 nan 0.000 0.397 186 G N 0.638 109.422 108.800 -0.027 0.000 2.695 186 G HA2 0.418 4.379 3.960 0.000 0.000 0.290 186 G HA3 0.418 4.379 3.960 0.000 0.000 0.290 186 G C -1.075 173.801 174.900 -0.039 0.000 1.410 186 G CA -0.600 44.487 45.100 -0.022 0.000 0.844 186 G HN 0.309 nan 8.290 nan 0.000 0.478 187 V N 0.908 120.807 119.914 -0.025 0.000 2.488 187 V HA 0.361 4.481 4.120 0.000 0.000 0.277 187 V C -0.375 175.747 176.094 0.047 0.000 1.046 187 V CA -0.298 61.992 62.300 -0.017 0.000 0.986 187 V CB 0.842 32.656 31.823 -0.015 0.000 0.989 187 V HN 0.560 nan 8.190 nan 0.000 0.475 188 F N 6.641 126.555 119.950 -0.061 0.000 2.410 188 F HA 0.647 5.174 4.527 0.000 0.000 0.349 188 F C -0.024 175.820 175.800 0.073 0.000 1.117 188 F CA -0.540 57.464 58.000 0.007 0.000 1.104 188 F CB 1.489 40.492 39.000 0.003 0.000 1.122 188 F HN 0.402 nan 8.300 nan 0.000 0.483 189 V N 5.130 124.715 119.914 -0.548 0.000 2.513 189 V HA 0.695 4.815 4.120 0.000 0.000 0.299 189 V C -0.642 175.113 176.094 -0.565 0.000 1.035 189 V CA -0.201 61.925 62.300 -0.291 0.000 0.889 189 V CB 1.371 33.108 31.823 -0.143 0.000 0.988 189 V HN 0.914 nan 8.190 nan 0.000 0.440 190 S N 5.535 121.176 115.700 -0.098 0.000 2.554 190 S HA 0.658 5.129 4.470 0.000 0.000 0.278 190 S C -0.845 173.827 174.600 0.121 0.000 1.242 190 S CA -0.479 57.769 58.200 0.081 0.000 1.051 190 S CB 1.228 64.575 63.200 0.244 0.000 0.986 190 S HN 1.090 nan 8.310 nan 0.000 0.502 191 Y N 3.353 123.666 120.300 0.021 0.000 2.429 191 Y HA 0.475 5.025 4.550 0.000 0.000 0.342 191 Y C -2.105 173.850 175.900 0.091 0.000 1.004 191 Y CA -2.338 55.781 58.100 0.032 0.000 1.075 191 Y CB 2.004 40.488 38.460 0.041 0.000 1.214 191 Y HN 0.466 nan 8.280 nan 0.000 0.455 192 P HA 0.059 nan 4.420 nan 0.000 0.216 192 P C 0.442 177.801 177.300 0.098 0.000 1.153 192 P CA 1.992 65.035 63.100 -0.094 0.000 0.844 192 P CB 0.342 31.951 31.700 -0.152 0.000 0.787 193 G N 0.860 109.539 108.800 -0.202 0.000 2.642 193 G HA2 -0.183 3.777 3.960 0.000 0.000 0.231 193 G HA3 -0.183 3.777 3.960 0.000 0.000 0.231 193 G C -1.893 172.975 174.900 -0.055 0.000 1.338 193 G CA 0.202 45.278 45.100 -0.040 0.000 0.883 193 G HN 0.182 nan 8.290 nan 0.000 0.570 194 P HA 0.057 nan 4.420 nan 0.000 0.245 194 P C 0.550 177.573 177.300 -0.461 0.000 1.212 194 P CA 0.725 63.529 63.100 -0.492 0.000 0.774 194 P CB -0.312 31.038 31.700 -0.585 0.000 0.999 195 N N 0.279 118.844 118.700 -0.226 0.000 2.467 195 N HA 0.051 4.792 4.740 0.000 0.000 0.262 195 N C -0.338 175.116 175.510 -0.094 0.000 1.234 195 N CA -0.307 52.654 53.050 -0.150 0.000 0.952 195 N CB 0.545 39.040 38.487 0.014 0.000 1.158 195 N HN -0.188 nan 8.380 nan 0.000 0.463 196 F N 0.188 120.197 119.950 0.097 0.000 2.375 196 F HA 0.180 4.707 4.527 0.000 0.000 0.313 196 F C 0.996 176.813 175.800 0.029 0.000 1.176 196 F CA -0.382 57.664 58.000 0.076 0.000 1.142 196 F CB 0.315 39.322 39.000 0.012 0.000 1.275 196 F HN 0.414 nan 8.300 nan 0.000 0.544 197 E N -0.517 119.679 120.200 -0.007 0.000 2.392 197 E HA 0.236 4.586 4.350 0.000 0.000 0.259 197 E C -0.057 176.480 176.600 -0.104 0.000 1.108 197 E CA -0.344 55.826 56.400 -0.383 0.000 0.916 197 E CB 0.131 29.469 29.700 -0.604 0.000 0.989 197 E HN 0.528 nan 8.360 nan 0.000 0.432 198 T N -1.688 112.814 114.554 -0.085 0.000 2.913 198 T HA 0.482 4.832 4.350 0.000 0.000 0.287 198 T C 1.167 175.837 174.700 -0.050 0.000 1.008 198 T CA -0.346 61.739 62.100 -0.024 0.000 1.067 198 T CB 1.513 70.388 68.868 0.011 0.000 0.996 198 T HN 0.417 nan 8.240 nan 0.000 0.513 199 A N 2.467 125.268 122.820 -0.032 0.000 1.903 199 A HA 0.020 4.340 4.320 0.000 0.000 0.219 199 A C 2.688 180.250 177.584 -0.036 0.000 1.191 199 A CA 2.339 54.353 52.037 -0.038 0.000 0.638 199 A CB -1.636 17.349 19.000 -0.026 0.000 0.823 199 A HN 1.381 nan 8.150 nan 0.000 0.451 200 A N -0.371 122.435 122.820 -0.022 0.000 1.892 200 A HA -0.251 4.069 4.320 0.000 0.000 0.218 200 A C 1.928 179.499 177.584 -0.022 0.000 1.188 200 A CA 1.937 53.965 52.037 -0.015 0.000 0.631 200 A CB -0.646 18.353 19.000 -0.001 0.000 0.822 200 A HN 0.682 nan 8.150 nan 0.000 0.447 201 E N -0.574 119.607 120.200 -0.032 0.000 2.106 201 E HA -0.133 4.217 4.350 0.000 0.000 0.192 201 E C 1.891 178.445 176.600 -0.077 0.000 0.984 201 E CA 0.930 57.303 56.400 -0.044 0.000 0.806 201 E CB -0.198 29.462 29.700 -0.066 0.000 0.750 201 E HN 0.532 nan 8.360 nan 0.000 0.458 202 I N 1.052 121.564 120.570 -0.098 0.000 2.163 202 I HA -0.256 3.914 4.170 0.000 0.000 0.243 202 I C 2.337 178.416 176.117 -0.062 0.000 1.085 202 I CA 1.432 62.674 61.300 -0.096 0.000 1.347 202 I CB -0.878 37.068 38.000 -0.091 0.000 1.044 202 I HN 0.091 nan 8.210 nan 0.000 0.408 203 R N -0.101 120.371 120.500 -0.046 0.000 2.091 203 R HA -0.191 4.150 4.340 0.000 0.000 0.238 203 R C 2.289 178.572 176.300 -0.028 0.000 1.136 203 R CA 1.385 57.466 56.100 -0.032 0.000 0.959 203 R CB -0.326 29.960 30.300 -0.024 0.000 0.856 203 R HN 0.318 nan 8.270 nan 0.000 0.437 204 M N 0.211 119.796 119.600 -0.025 0.000 2.213 204 M HA -0.180 4.300 4.480 0.000 0.000 0.263 204 M C 1.720 178.008 176.300 -0.020 0.000 1.062 204 M CA 1.763 57.053 55.300 -0.016 0.000 1.105 204 M CB -0.088 32.509 32.600 -0.005 0.000 1.385 204 M HN 0.207 nan 8.290 nan 0.000 0.417 205 M N -0.434 119.145 119.600 -0.035 0.000 2.254 205 M HA -0.183 4.297 4.480 0.000 0.000 0.265 205 M C 2.003 178.280 176.300 -0.039 0.000 1.066 205 M CA 1.406 56.681 55.300 -0.042 0.000 1.123 205 M CB -0.448 32.110 32.600 -0.071 0.000 1.388 205 M HN 0.360 nan 8.290 nan 0.000 0.425 206 Q N 0.586 120.363 119.800 -0.037 0.000 2.079 206 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 206 Q C 2.041 178.027 176.000 -0.022 0.000 0.974 206 Q CA 1.215 56.999 55.803 -0.031 0.000 0.840 206 Q CB -0.097 28.624 28.738 -0.029 0.000 0.898 206 Q HN 0.554 nan 8.270 nan 0.000 0.430 207 I N 0.162 120.721 120.570 -0.019 0.000 2.226 207 I HA -0.243 3.928 4.170 0.000 0.000 0.245 207 I C 1.889 177.999 176.117 -0.012 0.000 1.100 207 I CA 0.714 62.006 61.300 -0.014 0.000 1.374 207 I CB -0.159 37.834 38.000 -0.011 0.000 1.057 207 I HN 0.180 nan 8.210 nan 0.000 0.413 208 I N 0.928 121.491 120.570 -0.012 0.000 2.700 208 I HA -0.116 4.055 4.170 0.000 0.000 0.261 208 I C 1.512 177.622 176.117 -0.011 0.000 1.219 208 I CA 1.007 62.302 61.300 -0.008 0.000 1.463 208 I CB -0.775 37.221 38.000 -0.005 0.000 1.092 208 I HN 0.420 nan 8.210 nan 0.000 0.452 209 G N -0.212 108.579 108.800 -0.015 0.000 2.167 209 G HA2 -0.092 3.868 3.960 0.000 0.000 0.194 209 G HA3 -0.092 3.868 3.960 0.000 0.000 0.194 209 G C 0.516 175.404 174.900 -0.020 0.000 1.027 209 G CA -0.222 44.868 45.100 -0.016 0.000 0.717 209 G HN 0.737 nan 8.290 nan 0.000 0.501 210 G N -1.113 107.669 108.800 -0.029 0.000 2.437 210 G HA2 0.586 4.547 3.960 0.000 0.000 0.319 210 G HA3 0.586 4.547 3.960 0.000 0.000 0.319 210 G C 0.227 175.103 174.900 -0.040 0.000 1.158 210 G CA 0.141 45.217 45.100 -0.040 0.000 0.899 210 G HN 0.051 nan 8.290 nan 0.000 0.502 211 D N -0.833 119.545 120.400 -0.037 0.000 2.469 211 D HA 0.107 4.747 4.640 0.000 0.000 0.240 211 D C 0.347 176.632 176.300 -0.025 0.000 1.087 211 D CA 0.620 54.605 54.000 -0.025 0.000 0.876 211 D CB 1.463 42.257 40.800 -0.010 0.000 1.160 211 D HN 0.149 nan 8.370 nan 0.000 0.497 212 V N 1.321 121.210 119.914 -0.042 0.000 2.841 212 V HA 0.422 4.542 4.120 0.000 0.000 0.310 212 V C -0.669 175.274 176.094 -0.252 0.000 1.090 212 V CA -0.986 61.289 62.300 -0.042 0.000 0.930 212 V CB 3.081 34.971 31.823 0.111 0.000 1.014 212 V HN -0.143 nan 8.190 nan 0.000 0.425 213 V N 3.142 122.919 119.914 -0.228 0.000 2.604 213 V HA 1.046 5.166 4.120 0.000 0.000 0.305 213 V C 0.077 176.057 176.094 -0.190 0.000 1.043 213 V CA 0.632 62.713 62.300 -0.366 0.000 0.888 213 V CB 1.528 33.238 31.823 -0.189 0.000 0.995 213 V HN 1.182 nan 8.190 nan 0.000 0.429 214 G N 4.394 113.047 108.800 -0.245 0.000 2.682 214 G HA2 0.474 4.435 3.960 0.000 0.000 0.290 214 G HA3 0.474 4.435 3.960 0.000 0.000 0.290 214 G C -0.534 174.627 174.900 0.436 0.000 1.425 214 G CA -0.651 44.651 45.100 0.335 0.000 0.807 214 G HN 0.679 nan 8.290 nan 0.000 0.482 215 M N 0.982 120.880 119.600 0.496 0.000 2.419 215 M HA 0.238 4.719 4.480 0.000 0.000 0.252 215 M C 0.886 177.451 176.300 0.443 0.000 1.143 215 M CA -0.034 55.552 55.300 0.476 0.000 0.985 215 M CB 0.305 33.217 32.600 0.519 0.000 1.489 215 M HN 0.593 nan 8.290 nan 0.000 0.484 216 S N -2.211 113.732 115.700 0.406 0.000 4.205 216 S HA 0.629 5.099 4.470 0.000 0.000 0.268 216 S C 0.986 175.591 174.600 0.009 0.000 1.082 216 S CA -0.154 58.134 58.200 0.148 0.000 1.431 216 S CB 1.389 64.596 63.200 0.011 0.000 1.370 216 S HN 0.009 nan 8.310 nan 0.000 0.740 217 V N -0.160 119.667 119.914 -0.145 0.000 0.620 217 V HA -0.376 3.744 4.120 0.000 0.000 0.092 217 V C 2.057 178.038 176.094 -0.188 0.000 1.598 217 V CA 2.076 64.215 62.300 -0.269 0.000 3.316 217 V CB -2.481 28.888 31.823 -0.757 0.000 0.589 217 V HN 0.766 nan 8.190 nan 0.000 0.601 218 V N 1.459 121.261 119.914 -0.187 0.000 2.236 218 V HA -0.301 3.819 4.120 0.000 0.000 0.255 218 V C 0.339 176.341 176.094 -0.153 0.000 1.068 218 V CA 3.483 65.629 62.300 -0.257 0.000 1.044 218 V CB -1.999 29.693 31.823 -0.218 0.000 0.653 218 V HN 0.568 nan 8.190 nan 0.000 0.448 219 P HA -0.157 nan 4.420 nan 0.000 0.214 219 P C 1.584 178.837 177.300 -0.079 0.000 1.163 219 P CA 1.680 64.735 63.100 -0.076 0.000 0.889 219 P CB -0.051 31.608 31.700 -0.068 0.000 0.790 220 E N -0.645 119.499 120.200 -0.093 0.000 2.023 220 E HA -0.147 4.203 4.350 0.000 0.000 0.196 220 E C 2.074 178.636 176.600 -0.064 0.000 1.003 220 E CA 1.217 57.566 56.400 -0.085 0.000 0.809 220 E CB -1.537 28.122 29.700 -0.068 0.000 0.755 220 E HN -0.033 nan 8.360 nan 0.000 0.449 221 V N 1.178 121.048 119.914 -0.072 0.000 2.252 221 V HA -0.292 3.828 4.120 0.000 0.000 0.249 221 V C 2.251 178.345 176.094 0.000 0.000 1.056 221 V CA 1.955 64.207 62.300 -0.080 0.000 1.022 221 V CB -0.551 31.198 31.823 -0.123 0.000 0.641 221 V HN 0.272 nan 8.190 nan 0.000 0.445 222 I N -0.165 120.441 120.570 0.060 0.000 2.286 222 I HA -0.212 3.958 4.170 0.000 0.000 0.248 222 I C 2.534 178.762 176.117 0.185 0.000 1.115 222 I CA 1.517 62.938 61.300 0.202 0.000 1.392 222 I CB -0.442 37.675 38.000 0.195 0.000 1.065 222 I HN 0.258 nan 8.210 nan 0.000 0.418 223 S N 0.785 116.510 115.700 0.041 0.000 2.368 223 S HA -0.139 4.332 4.470 0.000 0.000 0.225 223 S C 2.300 176.874 174.600 -0.045 0.000 1.030 223 S CA 1.292 59.473 58.200 -0.032 0.000 0.999 223 S CB -0.328 62.811 63.200 -0.101 0.000 0.844 223 S HN 0.543 nan 8.310 nan 0.000 0.459 224 A N 2.444 125.243 122.820 -0.034 0.000 1.883 224 A HA -0.138 4.182 4.320 0.000 0.000 0.217 224 A C 2.150 179.714 177.584 -0.033 0.000 1.186 224 A CA 1.248 53.264 52.037 -0.035 0.000 0.624 224 A CB -0.454 18.528 19.000 -0.030 0.000 0.822 224 A HN 0.252 nan 8.150 nan 0.000 0.444 225 R N -0.603 119.910 120.500 0.022 0.000 2.096 225 R HA -0.142 4.198 4.340 0.000 0.000 0.235 225 R C 2.122 178.394 176.300 -0.047 0.000 1.127 225 R CA 1.565 57.708 56.100 0.073 0.000 0.968 225 R CB -1.391 29.049 30.300 0.234 0.000 0.861 225 R HN 0.884 nan 8.270 nan 0.000 0.440 226 H N 0.557 119.382 119.070 -0.409 0.000 2.352 226 H HA -0.120 4.436 4.556 0.000 0.000 0.299 226 H C 1.188 176.248 175.328 -0.446 0.000 1.097 226 H CA 1.924 57.380 56.048 -0.987 0.000 1.311 226 H CB 0.210 29.288 29.762 -1.140 0.000 1.377 226 H HN 0.343 nan 8.280 nan 0.000 0.504 227 C N 0.857 119.906 119.300 -0.417 0.000 2.559 227 C HA 0.230 4.690 4.460 0.000 0.000 0.300 227 C C 0.305 175.196 174.990 -0.165 0.000 1.288 227 C CA 0.053 58.884 59.018 -0.312 0.000 1.699 227 C CB -1.603 26.066 27.740 -0.118 0.000 1.819 227 C HN 0.645 nan 8.230 nan 0.000 0.600 228 D N 0.188 120.497 120.400 -0.151 0.000 2.828 228 D HA -0.192 4.449 4.640 0.000 0.000 0.241 228 D C -0.573 175.709 176.300 -0.029 0.000 1.142 228 D CA 0.631 54.590 54.000 -0.069 0.000 0.755 228 D CB -1.077 39.682 40.800 -0.068 0.000 1.014 228 D HN 0.773 nan 8.370 nan 0.000 0.420 229 L N 1.930 123.142 121.223 -0.019 0.000 2.372 229 L HA 0.365 4.705 4.340 0.000 0.000 0.273 229 L C 0.226 177.099 176.870 0.006 0.000 0.989 229 L CA -0.978 53.865 54.840 0.005 0.000 0.841 229 L CB 0.833 42.900 42.059 0.013 0.000 1.225 229 L HN 0.019 nan 8.230 nan 0.000 0.414 230 K N 2.933 123.354 120.400 0.036 0.000 2.524 230 K HA 0.182 4.503 4.320 0.000 0.000 0.279 230 K C -0.710 175.897 176.600 0.012 0.000 0.993 230 K CA 0.008 56.332 56.287 0.061 0.000 1.030 230 K CB 1.179 33.788 32.500 0.181 0.000 0.891 230 K HN 0.340 nan 8.250 nan 0.000 0.488 231 V N 3.203 123.098 119.914 -0.033 0.000 2.715 231 V HA 0.420 4.541 4.120 0.000 0.000 0.310 231 V C -0.492 175.526 176.094 -0.128 0.000 1.054 231 V CA -0.834 61.389 62.300 -0.129 0.000 0.928 231 V CB 2.130 33.801 31.823 -0.254 0.000 1.007 231 V HN 0.437 nan 8.190 nan 0.000 0.437 232 V N 2.908 122.678 119.914 -0.240 0.000 2.612 232 V HA 0.851 4.971 4.120 0.000 0.000 0.301 232 V C -0.303 175.535 176.094 -0.426 0.000 1.059 232 V CA -0.270 61.809 62.300 -0.368 0.000 0.886 232 V CB 1.849 33.243 31.823 -0.715 0.000 1.007 232 V HN 1.063 nan 8.190 nan 0.000 0.426 233 A N 4.688 127.391 122.820 -0.195 0.000 2.414 233 A HA 0.957 5.278 4.320 0.000 0.000 0.306 233 A C -1.438 176.094 177.584 -0.087 0.000 1.054 233 A CA -0.595 51.380 52.037 -0.103 0.000 0.724 233 A CB 2.169 21.238 19.000 0.114 0.000 1.267 233 A HN 0.741 nan 8.150 nan 0.000 0.418 234 V N 1.731 121.673 119.914 0.046 0.000 2.569 234 V HA 0.484 4.605 4.120 0.000 0.000 0.301 234 V C 0.004 176.224 176.094 0.210 0.000 1.044 234 V CA -0.468 61.892 62.300 0.100 0.000 0.874 234 V CB 1.878 33.793 31.823 0.155 0.000 1.002 234 V HN 0.913 nan 8.190 nan 0.000 0.424 235 S N 2.993 118.761 115.700 0.113 0.000 2.578 235 S HA 0.777 5.247 4.470 0.000 0.000 0.283 235 S C 0.168 174.844 174.600 0.127 0.000 1.195 235 S CA -0.368 57.941 58.200 0.181 0.000 1.050 235 S CB 1.710 65.028 63.200 0.197 0.000 1.012 235 S HN 1.039 nan 8.310 nan 0.000 0.511 236 A N 3.466 126.422 122.820 0.226 0.000 2.273 236 A HA 0.519 4.839 4.320 0.000 0.000 0.320 236 A C -0.023 177.645 177.584 0.139 0.000 1.358 236 A CA -0.648 51.489 52.037 0.167 0.000 0.910 236 A CB -0.071 19.128 19.000 0.331 0.000 1.159 236 A HN 0.700 nan 8.150 nan 0.000 0.526 237 I N 3.138 123.757 120.570 0.081 0.000 2.683 237 I HA 0.033 4.203 4.170 0.000 0.000 0.286 237 I C 1.501 177.659 176.117 0.069 0.000 1.175 237 I CA 0.966 62.312 61.300 0.076 0.000 1.429 237 I CB 0.523 38.548 38.000 0.042 0.000 1.371 237 I HN 0.770 nan 8.210 nan 0.000 0.569 238 T N 1.949 116.548 114.554 0.075 0.000 3.040 238 T HA 0.212 4.562 4.350 0.000 0.000 0.266 238 T C 0.212 174.925 174.700 0.023 0.000 1.005 238 T CA -0.400 61.734 62.100 0.058 0.000 0.906 238 T CB 0.004 68.925 68.868 0.087 0.000 1.082 238 T HN 0.782 nan 8.240 nan 0.000 0.531 239 N N -0.163 118.544 118.700 0.012 0.000 4.397 239 N HA 0.077 4.817 4.740 0.000 0.000 0.215 239 N C -1.504 173.995 175.510 -0.020 0.000 1.272 239 N CA -0.741 52.299 53.050 -0.017 0.000 0.813 239 N CB 0.275 38.732 38.487 -0.049 0.000 1.493 239 N HN -0.074 nan 8.380 nan 0.000 0.466 240 M N 1.043 120.622 119.600 -0.034 0.000 2.255 240 M HA 0.481 4.961 4.480 0.000 0.000 0.336 240 M C 1.128 177.397 176.300 -0.052 0.000 1.135 240 M CA -0.270 55.009 55.300 -0.034 0.000 1.145 240 M CB 0.499 33.079 32.600 -0.035 0.000 1.473 240 M HN 0.786 nan 8.290 nan 0.000 0.462 241 A N 1.704 124.494 122.820 -0.049 0.000 2.429 241 A HA 0.115 4.436 4.320 0.000 0.000 0.242 241 A C 0.249 177.787 177.584 -0.076 0.000 1.088 241 A CA -0.243 51.755 52.037 -0.065 0.000 0.784 241 A CB -0.107 18.852 19.000 -0.068 0.000 1.038 241 A HN 0.773 nan 8.150 nan 0.000 0.501 242 E N 0.001 120.147 120.200 -0.089 0.000 2.558 242 E HA 0.331 4.681 4.350 0.000 0.000 0.255 242 E C 1.166 177.729 176.600 -0.062 0.000 0.968 242 E CA 1.706 58.057 56.400 -0.082 0.000 0.939 242 E CB -0.326 29.330 29.700 -0.073 0.000 0.921 242 E HN 1.698 nan 8.360 nan 0.000 0.477 243 G N 3.657 112.425 108.800 -0.053 0.000 2.175 243 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 243 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 243 G C 0.605 175.483 174.900 -0.036 0.000 0.982 243 G CA 0.310 45.386 45.100 -0.040 0.000 0.641 243 G HN 0.495 nan 8.290 nan 0.000 0.527 244 L N 0.877 122.076 121.223 -0.040 0.000 2.640 244 L HA 0.429 4.770 4.340 0.000 0.000 0.230 244 L C 1.370 178.222 176.870 -0.030 0.000 1.123 244 L CA 0.725 55.545 54.840 -0.033 0.000 0.900 244 L CB 0.031 42.070 42.059 -0.034 0.000 1.146 244 L HN 0.516 nan 8.230 nan 0.000 0.484 245 S N -2.043 113.636 115.700 -0.034 0.000 3.070 245 S HA 0.253 4.723 4.470 0.000 0.000 0.320 245 S C -0.328 174.254 174.600 -0.031 0.000 1.215 245 S CA -0.276 57.905 58.200 -0.031 0.000 0.956 245 S CB 1.074 64.254 63.200 -0.034 0.000 1.337 245 S HN 0.152 nan 8.310 nan 0.000 0.639 246 D N -0.223 120.159 120.400 -0.030 0.000 2.474 246 D HA 0.197 4.837 4.640 0.000 0.000 0.213 246 D C 0.181 176.460 176.300 -0.034 0.000 1.120 246 D CA 0.088 54.071 54.000 -0.028 0.000 0.836 246 D CB 0.155 40.942 40.800 -0.022 0.000 1.019 246 D HN 0.269 nan 8.370 nan 0.000 0.507 247 V N 1.541 121.430 119.914 -0.042 0.000 2.637 247 V HA 0.037 4.157 4.120 0.000 0.000 0.296 247 V C 0.611 176.664 176.094 -0.068 0.000 1.046 247 V CA -0.335 61.935 62.300 -0.050 0.000 1.066 247 V CB 1.404 33.195 31.823 -0.053 0.000 0.968 247 V HN 0.039 nan 8.190 nan 0.000 0.483 248 K N 4.469 124.830 120.400 -0.066 0.000 2.174 248 K HA 0.467 4.787 4.320 0.000 0.000 0.275 248 K C -0.860 175.664 176.600 -0.127 0.000 1.015 248 K CA -0.572 55.668 56.287 -0.079 0.000 0.933 248 K CB 0.675 33.146 32.500 -0.049 0.000 1.025 248 K HN 0.560 nan 8.250 nan 0.000 0.463 249 L N 3.636 124.739 121.223 -0.200 0.000 2.292 249 L HA 0.310 4.651 4.340 0.000 0.000 0.284 249 L C -0.139 176.555 176.870 -0.294 0.000 1.065 249 L CA -0.367 54.238 54.840 -0.393 0.000 0.806 249 L CB 1.390 42.986 42.059 -0.771 0.000 1.175 249 L HN 0.817 nan 8.230 nan 0.000 0.431 250 S N -0.611 114.976 115.700 -0.189 0.000 2.596 250 S HA 0.213 4.683 4.470 0.000 0.000 0.270 250 S C 0.345 175.085 174.600 0.233 0.000 1.155 250 S CA -0.813 57.444 58.200 0.094 0.000 0.827 250 S CB 1.485 64.722 63.200 0.062 0.000 1.130 250 S HN 0.727 nan 8.310 nan 0.000 0.467 251 H N 0.657 119.863 119.070 0.226 0.000 2.428 251 H HA 0.020 4.576 4.556 0.000 0.000 0.296 251 H C 2.028 177.424 175.328 0.114 0.000 1.062 251 H CA 1.259 57.431 56.048 0.207 0.000 1.350 251 H CB -0.149 29.708 29.762 0.158 0.000 1.403 251 H HN 0.782 nan 8.280 nan 0.000 0.533 252 A N 0.625 123.468 122.820 0.038 0.000 1.933 252 A HA -0.217 4.103 4.320 0.000 0.000 0.218 252 A C 2.290 179.846 177.584 -0.046 0.000 1.175 252 A CA 1.671 53.669 52.037 -0.064 0.000 0.628 252 A CB -0.496 18.486 19.000 -0.029 0.000 0.814 252 A HN 0.456 nan 8.150 nan 0.000 0.444 253 Q N -0.583 119.213 119.800 -0.007 0.000 2.079 253 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 253 Q C 2.076 178.077 176.000 0.002 0.000 0.974 253 Q CA 2.265 58.059 55.803 -0.016 0.000 0.840 253 Q CB -0.530 28.185 28.738 -0.037 0.000 0.898 253 Q HN 0.616 nan 8.270 nan 0.000 0.430 254 T N 0.777 115.358 114.554 0.044 0.000 2.643 254 T HA -0.140 4.210 4.350 0.000 0.000 0.264 254 T C 1.709 176.440 174.700 0.051 0.000 1.045 254 T CA 1.513 63.671 62.100 0.097 0.000 1.155 254 T CB -0.408 68.613 68.868 0.254 0.000 0.863 254 T HN 0.227 nan 8.240 nan 0.000 0.420 255 L N 0.809 122.011 121.223 -0.035 0.000 2.043 255 L HA -0.168 4.173 4.340 0.000 0.000 0.212 255 L C 3.067 179.920 176.870 -0.027 0.000 1.075 255 L CA 1.430 56.235 54.840 -0.058 0.000 0.752 255 L CB -0.789 41.166 42.059 -0.174 0.000 0.891 255 L HN 0.270 nan 8.230 nan 0.000 0.432 256 A N 0.079 122.879 122.820 -0.034 0.000 1.855 256 A HA -0.092 4.228 4.320 0.000 0.000 0.215 256 A C 2.414 179.996 177.584 -0.004 0.000 1.191 256 A CA 1.546 53.570 52.037 -0.022 0.000 0.613 256 A CB -0.746 18.238 19.000 -0.027 0.000 0.829 256 A HN 0.382 nan 8.150 nan 0.000 0.442 257 A N -0.684 122.139 122.820 0.006 0.000 2.248 257 A HA 0.377 4.697 4.320 0.000 0.000 0.210 257 A C 1.912 179.516 177.584 0.033 0.000 1.174 257 A CA 1.281 53.327 52.037 0.015 0.000 0.750 257 A CB -0.635 18.373 19.000 0.014 0.000 0.780 257 A HN 1.001 nan 8.150 nan 0.000 0.478 258 A N -0.887 121.959 122.820 0.044 0.000 2.275 258 A HA 0.273 4.593 4.320 0.000 0.000 0.212 258 A C 1.541 179.156 177.584 0.051 0.000 1.201 258 A CA 0.992 53.070 52.037 0.068 0.000 0.843 258 A CB -0.136 18.915 19.000 0.086 0.000 0.873 258 A HN 0.401 nan 8.150 nan 0.000 0.492 259 E N -0.396 119.820 120.200 0.026 0.000 2.415 259 E HA 0.162 4.513 4.350 0.000 0.000 0.197 259 E C 1.541 178.146 176.600 0.008 0.000 1.007 259 E CA 0.280 56.688 56.400 0.013 0.000 0.890 259 E CB -0.213 29.488 29.700 0.001 0.000 0.891 259 E HN 0.605 nan 8.360 nan 0.000 0.496 260 L N 0.063 121.290 121.223 0.007 0.000 2.109 260 L HA -0.043 4.297 4.340 0.000 0.000 0.207 260 L C 2.026 178.885 176.870 -0.020 0.000 1.086 260 L CA 1.419 56.256 54.840 -0.006 0.000 0.760 260 L CB -0.209 41.846 42.059 -0.007 0.000 0.910 260 L HN 0.139 nan 8.230 nan 0.000 0.437 261 S N -1.364 114.330 115.700 -0.009 0.000 2.556 261 S HA -0.018 4.453 4.470 0.000 0.000 0.216 261 S C 1.731 176.346 174.600 0.024 0.000 0.970 261 S CA -0.209 57.968 58.200 -0.039 0.000 0.912 261 S CB 0.042 63.218 63.200 -0.040 0.000 0.790 261 S HN 0.276 nan 8.310 nan 0.000 0.504 262 K N 1.421 121.854 120.400 0.056 0.000 2.074 262 K HA -0.255 4.065 4.320 0.000 0.000 0.209 262 K C 2.282 178.917 176.600 0.059 0.000 1.048 262 K CA 1.837 58.170 56.287 0.076 0.000 0.926 262 K CB -0.232 32.285 32.500 0.027 0.000 0.713 262 K HN 0.332 nan 8.250 nan 0.000 0.444 263 Q N 0.971 120.779 119.800 0.014 0.000 2.046 263 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 263 Q C 1.724 177.724 176.000 0.000 0.000 0.975 263 Q CA 1.805 57.614 55.803 0.009 0.000 0.836 263 Q CB -0.163 28.575 28.738 0.000 0.000 0.896 263 Q HN 0.372 nan 8.270 nan 0.000 0.428 264 N N -0.526 118.107 118.700 -0.111 0.000 2.166 264 N HA -0.136 4.604 4.740 0.000 0.000 0.186 264 N C 1.387 176.805 175.510 -0.152 0.000 1.019 264 N CA 0.852 53.705 53.050 -0.329 0.000 0.856 264 N CB -0.400 37.538 38.487 -0.915 0.000 0.993 264 N HN 0.211 nan 8.380 nan 0.000 0.426 265 F N 1.985 121.835 119.950 -0.167 0.000 2.075 265 F HA -0.024 4.503 4.527 0.000 0.000 0.297 265 F C 2.226 178.025 175.800 -0.002 0.000 1.113 265 F CA 0.765 58.735 58.000 -0.049 0.000 1.218 265 F CB -0.611 38.369 39.000 -0.034 0.000 0.984 265 F HN -0.066 nan 8.300 nan 0.000 0.472 266 I N -0.194 120.506 120.570 0.218 0.000 2.264 266 I HA -0.364 3.807 4.170 0.000 0.000 0.248 266 I C 1.939 178.131 176.117 0.124 0.000 1.111 266 I CA 1.708 63.061 61.300 0.087 0.000 1.382 266 I CB -0.663 37.347 38.000 0.017 0.000 1.060 266 I HN 0.229 nan 8.210 nan 0.000 0.418 267 N N 0.523 119.322 118.700 0.166 0.000 2.216 267 N HA -0.163 4.577 4.740 0.000 0.000 0.183 267 N C 1.855 177.533 175.510 0.279 0.000 1.017 267 N CA 0.620 53.791 53.050 0.203 0.000 0.861 267 N CB -0.018 38.611 38.487 0.236 0.000 0.986 267 N HN 0.156 nan 8.380 nan 0.000 0.428 268 L N 1.509 122.959 121.223 0.378 0.000 2.017 268 L HA -0.080 4.260 4.340 0.000 0.000 0.208 268 L C 1.777 178.872 176.870 0.375 0.000 1.073 268 L CA 1.466 56.565 54.840 0.432 0.000 0.745 268 L CB -0.416 41.943 42.059 0.500 0.000 0.894 268 L HN 0.174 nan 8.230 nan 0.000 0.432 269 I N -1.518 119.239 120.570 0.312 0.000 2.090 269 I HA -0.358 3.813 4.170 0.000 0.000 0.236 269 I C 2.539 178.782 176.117 0.210 0.000 1.064 269 I CA 1.504 62.914 61.300 0.184 0.000 1.324 269 I CB -0.682 37.270 38.000 -0.080 0.000 1.044 269 I HN 0.324 nan 8.210 nan 0.000 0.399 270 C N 1.221 120.592 119.300 0.119 0.000 2.401 270 C HA -0.133 4.328 4.460 0.000 0.000 0.286 270 C C 2.830 177.903 174.990 0.139 0.000 1.332 270 C CA 1.207 60.282 59.018 0.095 0.000 1.795 270 C CB -1.751 26.020 27.740 0.052 0.000 1.922 270 C HN 0.719 nan 8.230 nan 0.000 0.520 271 G N -1.141 107.775 108.800 0.193 0.000 2.396 271 G HA2 -0.144 3.817 3.960 0.000 0.000 0.214 271 G HA3 -0.144 3.817 3.960 0.000 0.000 0.214 271 G C 1.339 176.372 174.900 0.222 0.000 1.166 271 G CA 0.524 45.732 45.100 0.181 0.000 0.793 271 G HN 0.466 nan 8.290 nan 0.000 0.533 272 F N 1.097 121.145 119.950 0.162 0.000 2.069 272 F HA -0.058 4.470 4.527 0.000 0.000 0.298 272 F C 2.317 178.211 175.800 0.157 0.000 1.113 272 F CA 1.024 59.138 58.000 0.189 0.000 1.214 272 F CB -0.337 38.848 39.000 0.309 0.000 0.978 272 F HN 0.044 nan 8.300 nan 0.000 0.474 273 L N 1.030 122.368 121.223 0.192 0.000 2.043 273 L HA -0.218 4.122 4.340 0.000 0.000 0.212 273 L C 2.686 179.541 176.870 -0.025 0.000 1.075 273 L CA 2.067 56.941 54.840 0.057 0.000 0.752 273 L CB -1.205 40.952 42.059 0.163 0.000 0.891 273 L HN 0.240 nan 8.230 nan 0.000 0.432 274 R N -0.454 120.058 120.500 0.019 0.000 2.120 274 R HA -0.160 4.180 4.340 0.000 0.000 0.234 274 R C 2.113 178.398 176.300 -0.025 0.000 1.123 274 R CA 1.348 57.453 56.100 0.008 0.000 0.975 274 R CB -0.031 30.288 30.300 0.033 0.000 0.866 274 R HN 0.304 nan 8.270 nan 0.000 0.446 275 K N 0.074 120.440 120.400 -0.056 0.000 2.228 275 K HA -0.021 4.299 4.320 0.000 0.000 0.202 275 K C 1.933 178.468 176.600 -0.109 0.000 1.051 275 K CA 0.875 57.123 56.287 -0.065 0.000 0.960 275 K CB 0.064 32.540 32.500 -0.040 0.000 0.743 275 K HN 0.281 nan 8.250 nan 0.000 0.458 276 I N 0.744 121.189 120.570 -0.208 0.000 3.030 276 I HA -0.004 4.167 4.170 0.000 0.000 0.270 276 I C 0.870 176.940 176.117 -0.079 0.000 1.211 276 I CA -0.048 61.143 61.300 -0.181 0.000 1.479 276 I CB 0.075 37.855 38.000 -0.368 0.000 1.105 276 I HN -0.024 nan 8.210 nan 0.000 0.447 277 A N 0.000 122.784 122.820 -0.059 0.000 2.254 277 A HA 0.000 4.320 4.320 0.000 0.000 0.244 277 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 277 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486