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_A 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 0.000 175.707 176.000 -0.489 0.000 1.003 5 Q CA 0.000 55.516 55.803 -0.478 0.000 1.022 5 Q CB 0.000 28.619 28.738 -0.198 0.000 1.108 6 F N 0.728 120.700 119.950 0.037 0.000 2.458 6 F HA 0.492 5.019 4.527 0.001 0.000 0.330 6 F C 1.020 176.815 175.800 -0.009 0.000 1.082 6 F CA -0.964 57.030 58.000 -0.011 0.000 0.995 6 F CB 1.898 40.863 39.000 -0.058 0.000 1.170 6 F HN 0.372 nan 8.300 nan 0.000 0.478 7 S N 1.069 116.861 115.700 0.154 0.000 2.560 7 S HA 0.013 4.484 4.470 0.001 0.000 0.284 7 S C 0.350 174.908 174.600 -0.069 0.000 1.327 7 S CA -0.182 58.051 58.200 0.054 0.000 1.055 7 S CB 0.150 63.348 63.200 -0.003 0.000 0.868 7 S HN 0.696 nan 8.310 nan 0.000 0.506 8 H N 3.489 122.444 119.070 -0.193 0.000 2.674 8 H HA 0.188 4.744 4.556 0.001 0.000 0.274 8 H C 0.909 175.786 175.328 -0.752 0.000 1.121 8 H CA -0.298 55.495 56.048 -0.424 0.000 1.132 8 H CB 0.314 29.731 29.762 -0.575 0.000 1.606 8 H HN 0.602 nan 8.280 nan 0.000 0.558 9 N N 1.521 120.018 118.700 -0.338 0.000 2.061 9 N HA -0.123 4.618 4.740 0.001 0.000 0.193 9 N C -0.976 174.502 175.510 -0.053 0.000 1.030 9 N CA 1.032 53.989 53.050 -0.155 0.000 0.856 9 N CB -1.321 37.171 38.487 0.008 0.000 1.023 9 N HN 0.340 nan 8.380 nan 0.000 0.424 10 P HA -0.121 nan 4.420 nan 0.000 0.216 10 P C 1.578 178.937 177.300 0.098 0.000 1.157 10 P CA 0.967 64.084 63.100 0.028 0.000 0.880 10 P CB -0.008 31.701 31.700 0.015 0.000 0.791 11 L N -2.178 119.075 121.223 0.049 0.000 2.017 11 L HA -0.146 4.195 4.340 0.001 0.000 0.208 11 L C 2.445 179.449 176.870 0.223 0.000 1.073 11 L CA 1.804 56.705 54.840 0.102 0.000 0.745 11 L CB -1.715 40.389 42.059 0.076 0.000 0.894 11 L HN -0.023 nan 8.230 nan 0.000 0.432 12 F N -1.162 118.874 119.950 0.143 0.000 2.043 12 F HA -0.360 4.167 4.527 0.000 0.000 0.297 12 F C 2.722 178.586 175.800 0.107 0.000 1.121 12 F CA 0.964 59.031 58.000 0.112 0.000 1.199 12 F CB -0.893 38.171 39.000 0.107 0.000 0.968 12 F HN 0.162 nan 8.300 nan 0.000 0.478 13 C N 0.687 120.185 119.300 0.329 0.000 2.376 13 C HA -0.241 4.220 4.460 0.001 0.000 0.275 13 C C 2.696 177.798 174.990 0.187 0.000 1.200 13 C CA 0.435 59.584 59.018 0.219 0.000 1.756 13 C CB -1.178 26.696 27.740 0.224 0.000 2.050 13 C HN 0.405 nan 8.230 nan 0.000 0.460 14 I N 1.230 121.913 120.570 0.189 0.000 2.185 14 I HA -0.214 3.957 4.170 0.001 0.000 0.246 14 I C 2.138 178.346 176.117 0.152 0.000 1.088 14 I CA 1.961 63.360 61.300 0.165 0.000 1.347 14 I CB -1.431 36.659 38.000 0.150 0.000 1.041 14 I HN 0.422 nan 8.210 nan 0.000 0.415 15 D N 0.621 121.117 120.400 0.159 0.000 2.123 15 D HA -0.063 4.578 4.640 0.001 0.000 0.200 15 D C 2.378 178.745 176.300 0.112 0.000 0.976 15 D CA 0.941 55.016 54.000 0.124 0.000 0.831 15 D CB -0.087 40.787 40.800 0.122 0.000 0.974 15 D HN 0.330 nan 8.370 nan 0.000 0.469 16 I N 0.908 121.562 120.570 0.140 0.000 2.264 16 I HA -0.232 3.938 4.170 0.001 0.000 0.248 16 I C 2.372 178.624 176.117 0.226 0.000 1.111 16 I CA 0.816 62.212 61.300 0.160 0.000 1.382 16 I CB -0.204 37.897 38.000 0.169 0.000 1.060 16 I HN -0.030 nan 8.210 nan 0.000 0.418 17 I N 0.652 121.337 120.570 0.192 0.000 2.315 17 I HA -0.245 3.926 4.170 0.001 0.000 0.248 17 I C 2.439 178.666 176.117 0.185 0.000 1.117 17 I CA 1.267 62.692 61.300 0.209 0.000 1.404 17 I CB -0.395 37.703 38.000 0.165 0.000 1.071 17 I HN 0.153 nan 8.210 nan 0.000 0.419 18 K N 0.280 120.761 120.400 0.134 0.000 2.218 18 K HA -0.166 4.154 4.320 0.001 0.000 0.205 18 K C 2.012 178.633 176.600 0.035 0.000 1.046 18 K CA 1.682 58.026 56.287 0.095 0.000 0.933 18 K CB -0.252 32.294 32.500 0.077 0.000 0.728 18 K HN 0.308 nan 8.250 nan 0.000 0.454 19 T N -0.176 114.363 114.554 -0.026 0.000 2.904 19 T HA -0.090 4.261 4.350 0.001 0.000 0.267 19 T C 1.216 175.732 174.700 -0.307 0.000 1.059 19 T CA 1.138 63.114 62.100 -0.208 0.000 1.137 19 T CB -0.094 68.549 68.868 -0.374 0.000 0.879 19 T HN 0.265 nan 8.240 nan 0.000 0.467 20 Y N 0.175 120.475 120.300 0.001 0.000 2.503 20 Y HA 0.376 4.928 4.550 0.002 0.000 0.277 20 Y C 1.194 177.075 175.900 -0.032 0.000 1.102 20 Y CA 0.087 58.176 58.100 -0.019 0.000 1.261 20 Y CB 0.535 38.977 38.460 -0.030 0.000 1.096 20 Y HN -0.126 nan 8.280 nan 0.000 0.546 21 K N 1.579 122.056 120.400 0.127 0.000 2.827 21 K HA 0.281 4.602 4.320 0.001 0.000 0.186 21 K C -3.119 173.546 176.600 0.108 0.000 1.093 21 K CA -2.633 53.683 56.287 0.048 0.000 0.993 21 K CB 0.539 33.021 32.500 -0.031 0.000 1.199 21 K HN -0.135 nan 8.250 nan 0.000 0.598 22 P HA 0.157 nan 4.420 nan 0.000 0.275 22 P C -0.928 176.454 177.300 0.138 0.000 1.227 22 P CA 0.178 63.335 63.100 0.095 0.000 0.781 22 P CB 0.602 32.332 31.700 0.050 0.000 0.906 23 D N -0.015 120.466 120.400 0.133 0.000 2.697 23 D HA -0.238 4.403 4.640 0.001 0.000 0.238 23 D C -0.728 175.704 176.300 0.220 0.000 1.152 23 D CA 1.152 55.234 54.000 0.136 0.000 0.666 23 D CB -1.602 39.261 40.800 0.105 0.000 1.037 23 D HN 0.386 nan 8.370 nan 0.000 0.423 24 F N 0.480 120.457 119.950 0.046 0.000 2.562 24 F HA 0.352 4.880 4.527 0.001 0.000 0.319 24 F C -0.709 175.113 175.800 0.038 0.000 1.154 24 F CA -0.378 57.645 58.000 0.038 0.000 0.931 24 F CB 1.917 40.930 39.000 0.022 0.000 1.198 24 F HN -0.227 nan 8.300 nan 0.000 0.444 25 T N 7.976 122.161 114.554 -0.613 0.000 2.912 25 T HA 0.362 4.712 4.350 0.001 0.000 0.326 25 T C -2.748 171.541 174.700 -0.685 0.000 1.080 25 T CA -1.170 60.651 62.100 -0.466 0.000 1.000 25 T CB 1.234 69.983 68.868 -0.199 0.000 1.008 25 T HN 0.340 nan 8.240 nan 0.000 0.473 26 P HA 0.325 nan 4.420 nan 0.000 0.275 26 P C 0.356 177.557 177.300 -0.165 0.000 1.228 26 P CA -0.487 62.376 63.100 -0.394 0.000 0.786 26 P CB 1.766 33.411 31.700 -0.092 0.000 0.927 27 R N 0.772 121.216 120.500 -0.093 0.000 2.142 27 R HA 0.200 4.541 4.340 0.001 0.000 0.204 27 R C 0.102 176.384 176.300 -0.029 0.000 1.059 27 R CA 0.558 56.635 56.100 -0.038 0.000 1.055 27 R CB 0.301 30.596 30.300 -0.008 0.000 0.976 27 R HN 0.338 nan 8.270 nan 0.000 0.483 28 V N 1.123 121.033 119.914 -0.007 0.000 2.555 28 V HA 0.561 4.681 4.120 0.001 0.000 0.302 28 V C -0.402 175.613 176.094 -0.132 0.000 1.038 28 V CA -0.970 61.285 62.300 -0.077 0.000 0.887 28 V CB 1.603 33.430 31.823 0.007 0.000 0.991 28 V HN 0.194 nan 8.190 nan 0.000 0.434 29 A N 4.063 126.661 122.820 -0.370 0.000 2.337 29 A HA 0.930 5.251 4.320 0.001 0.000 0.329 29 A C -1.228 176.023 177.584 -0.555 0.000 1.146 29 A CA -0.319 51.356 52.037 -0.602 0.000 0.800 29 A CB 0.764 18.973 19.000 -1.318 0.000 1.220 29 A HN 0.607 nan 8.150 nan 0.000 0.472 30 F N 0.696 120.457 119.950 -0.314 0.000 2.546 30 F HA 0.607 5.134 4.527 0.001 0.000 0.320 30 F C 0.005 175.800 175.800 -0.007 0.000 1.076 30 F CA -0.488 57.447 58.000 -0.107 0.000 0.928 30 F CB 2.181 41.116 39.000 -0.108 0.000 1.189 30 F HN 0.338 nan 8.300 nan 0.000 0.465 31 I N 4.552 125.265 120.570 0.239 0.000 2.420 31 I HA 0.300 4.471 4.170 0.001 0.000 0.282 31 I C -1.125 175.079 176.117 0.144 0.000 1.019 31 I CA -0.398 61.032 61.300 0.217 0.000 1.130 31 I CB 1.094 39.206 38.000 0.187 0.000 1.262 31 I HN 0.304 nan 8.210 nan 0.000 0.454 32 L N 6.264 127.541 121.223 0.090 0.000 2.255 32 L HA 0.481 4.822 4.340 0.001 0.000 0.289 32 L C 1.162 177.980 176.870 -0.086 0.000 1.046 32 L CA -0.335 54.492 54.840 -0.023 0.000 0.816 32 L CB 0.974 42.988 42.059 -0.075 0.000 1.197 32 L HN 0.669 nan 8.230 nan 0.000 0.427 33 G N 2.245 110.999 108.800 -0.076 0.000 2.522 33 G HA2 0.029 3.989 3.960 0.001 0.000 0.223 33 G HA3 0.029 3.989 3.960 0.001 0.000 0.223 33 G C 0.063 174.780 174.900 -0.304 0.000 1.565 33 G CA -0.434 44.574 45.100 -0.155 0.000 1.053 33 G HN 0.543 nan 8.290 nan 0.000 0.547 34 S N -0.112 115.568 115.700 -0.033 0.000 2.510 34 S HA 0.417 4.888 4.470 0.001 0.000 0.279 34 S C 1.164 175.795 174.600 0.053 0.000 1.284 34 S CA 0.531 58.793 58.200 0.104 0.000 1.059 34 S CB 0.707 64.131 63.200 0.374 0.000 0.901 34 S HN 1.749 nan 8.310 nan 0.000 0.491 35 G N 2.629 111.442 108.800 0.022 0.000 2.361 35 G HA2 -0.244 3.717 3.960 0.001 0.000 0.294 35 G HA3 -0.244 3.717 3.960 0.001 0.000 0.294 35 G C 0.314 175.194 174.900 -0.032 0.000 1.004 35 G CA 0.411 45.511 45.100 -0.001 0.000 0.870 35 G HN 0.703 nan 8.290 nan 0.000 0.510 36 L N -0.918 120.261 121.223 -0.074 0.000 2.817 36 L HA 0.282 4.623 4.340 0.001 0.000 0.248 36 L C 2.580 179.349 176.870 -0.168 0.000 1.133 36 L CA 0.590 55.345 54.840 -0.140 0.000 0.935 36 L CB 0.223 42.172 42.059 -0.184 0.000 1.266 36 L HN 0.258 nan 8.230 nan 0.000 0.535 37 G N 0.123 108.849 108.800 -0.125 0.000 2.625 37 G HA2 -0.169 3.792 3.960 0.001 0.000 0.214 37 G HA3 -0.169 3.792 3.960 0.001 0.000 0.214 37 G C 1.600 176.429 174.900 -0.118 0.000 1.132 37 G CA 0.690 45.718 45.100 -0.121 0.000 0.782 37 G HN 0.391 nan 8.290 nan 0.000 0.538 38 A N 0.233 122.990 122.820 -0.107 0.000 2.234 38 A HA 0.043 4.364 4.320 0.001 0.000 0.216 38 A C 2.167 179.683 177.584 -0.114 0.000 1.167 38 A CA 1.398 53.380 52.037 -0.091 0.000 0.698 38 A CB -0.186 18.771 19.000 -0.071 0.000 0.779 38 A HN 0.480 nan 8.150 nan 0.000 0.475 39 L N -0.719 120.407 121.223 -0.161 0.000 2.068 39 L HA 0.176 4.516 4.340 0.001 0.000 0.204 39 L C 2.460 179.216 176.870 -0.191 0.000 1.076 39 L CA 2.015 56.736 54.840 -0.199 0.000 0.753 39 L CB -0.885 40.993 42.059 -0.301 0.000 0.910 39 L HN 0.246 nan 8.230 nan 0.000 0.439 40 A N -0.754 121.957 122.820 -0.182 0.000 2.194 40 A HA -0.203 4.118 4.320 0.001 0.000 0.220 40 A C 1.726 179.241 177.584 -0.115 0.000 1.162 40 A CA 1.705 53.650 52.037 -0.153 0.000 0.674 40 A CB -0.849 18.078 19.000 -0.123 0.000 0.789 40 A HN 0.596 nan 8.150 nan 0.000 0.470 41 D N -0.619 119.720 120.400 -0.102 0.000 2.317 41 D HA -0.043 4.598 4.640 0.001 0.000 0.211 41 D C 1.359 177.617 176.300 -0.069 0.000 0.966 41 D CA 0.817 54.771 54.000 -0.077 0.000 0.876 41 D CB -0.060 40.701 40.800 -0.065 0.000 0.927 41 D HN 0.639 nan 8.370 nan 0.000 0.519 42 Q N 0.022 119.772 119.800 -0.082 0.000 2.204 42 Q HA 0.251 4.592 4.340 0.001 0.000 0.209 42 Q C 0.139 176.102 176.000 -0.062 0.000 0.861 42 Q CA -0.162 55.601 55.803 -0.066 0.000 0.971 42 Q CB 1.073 29.770 28.738 -0.067 0.000 1.095 42 Q HN 0.220 nan 8.270 nan 0.000 0.486 43 I N 1.661 122.188 120.570 -0.072 0.000 2.416 43 I HA 0.033 4.204 4.170 0.001 0.000 0.288 43 I C 0.538 176.640 176.117 -0.024 0.000 1.051 43 I CA -0.068 61.198 61.300 -0.056 0.000 1.375 43 I CB 0.765 38.717 38.000 -0.081 0.000 1.407 43 I HN 0.074 nan 8.210 nan 0.000 0.516 44 E N 5.511 125.724 120.200 0.021 0.000 2.360 44 E HA 0.047 4.397 4.350 0.001 0.000 0.269 44 E C -0.121 176.503 176.600 0.039 0.000 1.022 44 E CA 0.026 56.451 56.400 0.042 0.000 0.887 44 E CB 0.293 30.044 29.700 0.084 0.000 0.990 44 E HN 0.534 nan 8.360 nan 0.000 0.426 45 N N 1.029 119.737 118.700 0.014 0.000 2.725 45 N HA -0.247 4.494 4.740 0.001 0.000 0.251 45 N C -1.065 174.407 175.510 -0.064 0.000 1.031 45 N CA 0.380 53.425 53.050 -0.007 0.000 0.720 45 N CB -0.792 37.716 38.487 0.034 0.000 0.930 45 N HN 0.468 nan 8.380 nan 0.000 0.543 46 A N 0.008 122.788 122.820 -0.066 0.000 2.454 46 A HA 0.483 4.804 4.320 0.001 0.000 0.260 46 A C 0.459 177.983 177.584 -0.101 0.000 1.106 46 A CA -0.137 51.841 52.037 -0.099 0.000 0.780 46 A CB 0.640 19.592 19.000 -0.081 0.000 1.044 46 A HN 0.155 nan 8.150 nan 0.000 0.498 47 V N 2.066 121.900 119.914 -0.134 0.000 2.459 47 V HA 0.641 4.762 4.120 0.001 0.000 0.295 47 V C 0.463 176.487 176.094 -0.117 0.000 1.029 47 V CA -0.242 61.993 62.300 -0.109 0.000 0.874 47 V CB 1.363 33.121 31.823 -0.107 0.000 0.985 47 V HN 1.125 nan 8.190 nan 0.000 0.438 48 A N 6.393 129.142 122.820 -0.119 0.000 2.287 48 A HA 0.863 5.184 4.320 0.001 0.000 0.317 48 A C -0.671 176.778 177.584 -0.225 0.000 1.220 48 A CA -0.454 51.494 52.037 -0.148 0.000 0.835 48 A CB 0.453 19.377 19.000 -0.127 0.000 1.180 48 A HN 0.787 nan 8.150 nan 0.000 0.500 49 I N 2.198 122.619 120.570 -0.249 0.000 2.362 49 I HA 0.262 4.433 4.170 0.001 0.000 0.289 49 I C 0.739 176.705 176.117 -0.251 0.000 0.994 49 I CA -0.449 60.639 61.300 -0.354 0.000 1.158 49 I CB 1.931 39.701 38.000 -0.383 0.000 1.315 49 I HN 0.617 nan 8.210 nan 0.000 0.451 50 S N 4.508 120.069 115.700 -0.232 0.000 2.562 50 S HA 0.111 4.582 4.470 0.001 0.000 0.281 50 S C 1.068 175.641 174.600 -0.044 0.000 1.333 50 S CA -0.072 58.028 58.200 -0.166 0.000 1.052 50 S CB 0.420 63.550 63.200 -0.118 0.000 0.884 50 S HN 0.437 nan 8.310 nan 0.000 0.506 51 Y N 2.381 122.634 120.300 -0.078 0.000 2.315 51 Y HA -0.064 4.486 4.550 0.001 0.000 0.288 51 Y C 2.219 178.110 175.900 -0.016 0.000 1.154 51 Y CA 1.125 59.201 58.100 -0.040 0.000 1.229 51 Y CB -0.798 37.718 38.460 0.095 0.000 0.980 51 Y HN 0.774 nan 8.280 nan 0.000 0.540 52 E N -0.045 120.233 120.200 0.130 0.000 2.265 52 E HA -0.191 4.160 4.350 0.001 0.000 0.196 52 E C 1.585 178.214 176.600 0.050 0.000 0.996 52 E CA 0.996 57.443 56.400 0.079 0.000 0.832 52 E CB -0.113 29.611 29.700 0.040 0.000 0.756 52 E HN 0.467 nan 8.360 nan 0.000 0.491 53 K N 0.051 120.460 120.400 0.015 0.000 2.367 53 K HA 0.155 4.476 4.320 0.001 0.000 0.194 53 K C 0.080 176.685 176.600 0.009 0.000 1.027 53 K CA 0.069 56.357 56.287 0.002 0.000 1.075 53 K CB 0.558 33.022 32.500 -0.060 0.000 0.845 53 K HN -0.003 nan 8.250 nan 0.000 0.529 54 L N 3.520 124.737 121.223 -0.009 0.000 2.301 54 L HA 0.309 4.649 4.340 0.001 0.000 0.278 54 L C -2.375 174.585 176.870 0.150 0.000 1.022 54 L CA -2.289 52.530 54.840 -0.035 0.000 0.854 54 L CB 0.974 42.746 42.059 -0.478 0.000 1.226 54 L HN -0.164 nan 8.230 nan 0.000 0.429 55 P HA 0.009 nan 4.420 nan 0.000 0.262 55 P C 0.898 178.338 177.300 0.233 0.000 1.182 55 P CA 0.986 64.219 63.100 0.223 0.000 0.761 55 P CB 1.272 33.156 31.700 0.306 0.000 0.795 56 G N 2.383 111.266 108.800 0.139 0.000 2.284 56 G HA2 -0.250 3.711 3.960 0.001 0.000 0.230 56 G HA3 -0.250 3.711 3.960 0.001 0.000 0.230 56 G C 0.004 174.845 174.900 -0.097 0.000 1.021 56 G CA -0.477 44.631 45.100 0.013 0.000 0.619 56 G HN 0.409 nan 8.290 nan 0.000 0.510 57 F N 2.644 122.474 119.950 -0.199 0.000 2.506 57 F HA 0.455 4.982 4.527 0.001 0.000 0.351 57 F C -1.514 174.091 175.800 -0.324 0.000 1.136 57 F CA -1.334 56.425 58.000 -0.401 0.000 1.298 57 F CB 0.476 39.116 39.000 -0.599 0.000 1.145 57 F HN -0.131 nan 8.300 nan 0.000 0.593 58 P HA 0.060 nan 4.420 nan 0.000 0.259 58 P C -0.678 176.710 177.300 0.147 0.000 1.635 58 P CA -0.061 62.987 63.100 -0.088 0.000 1.199 58 P CB -0.233 31.411 31.700 -0.092 0.000 1.850 59 V N 2.495 122.510 119.914 0.167 0.000 2.506 59 V HA -0.082 4.039 4.120 0.001 0.000 0.296 59 V C 1.356 177.553 176.094 0.171 0.000 1.004 59 V CA 0.472 62.912 62.300 0.233 0.000 1.150 59 V CB -0.329 31.579 31.823 0.143 0.000 0.911 59 V HN 0.479 nan 8.190 nan 0.000 0.476 60 S N 4.169 119.996 115.700 0.210 0.000 2.566 60 S HA 0.149 4.620 4.470 0.001 0.000 0.280 60 S C 1.124 175.755 174.600 0.051 0.000 1.343 60 S CA 0.429 58.713 58.200 0.140 0.000 1.036 60 S CB 0.613 63.903 63.200 0.151 0.000 0.866 60 S HN 1.144 nan 8.310 nan 0.000 0.526 61 T N -0.042 114.516 114.554 0.006 0.000 3.252 61 T HA 0.285 4.636 4.350 0.001 0.000 0.295 61 T C -0.329 174.316 174.700 -0.093 0.000 0.897 61 T CA -0.259 61.816 62.100 -0.041 0.000 0.905 61 T CB -0.213 68.637 68.868 -0.029 0.000 1.202 61 T HN 0.342 nan 8.240 nan 0.000 0.592 62 V N 2.515 122.372 119.914 -0.095 0.000 2.715 62 V HA 0.479 4.599 4.120 0.001 0.000 0.310 62 V C -0.352 175.744 176.094 0.003 0.000 1.054 62 V CA -1.135 61.089 62.300 -0.126 0.000 0.928 62 V CB 1.589 33.254 31.823 -0.264 0.000 1.007 62 V HN 0.440 nan 8.190 nan 0.000 0.437 63 H N 2.439 121.634 119.070 0.207 0.000 2.803 63 H HA 0.348 4.904 4.556 0.001 0.000 0.330 63 H C 1.204 176.809 175.328 0.461 0.000 1.057 63 H CA 1.406 57.646 56.048 0.321 0.000 1.458 63 H CB 1.077 31.040 29.762 0.335 0.000 1.470 63 H HN 1.041 nan 8.280 nan 0.000 0.560 64 G N 3.039 112.116 108.800 0.461 0.000 2.176 64 G HA2 -0.201 3.760 3.960 0.001 0.000 0.232 64 G HA3 -0.201 3.760 3.960 0.001 0.000 0.232 64 G C -0.470 174.588 174.900 0.264 0.000 0.986 64 G CA -0.270 45.041 45.100 0.351 0.000 0.643 64 G HN 0.722 nan 8.290 nan 0.000 0.522 65 H N -0.540 118.630 119.070 0.167 0.000 2.906 65 H HA 0.736 5.293 4.556 0.001 0.000 0.324 65 H C 0.886 176.257 175.328 0.071 0.000 0.973 65 H CA 0.336 56.467 56.048 0.139 0.000 1.321 65 H CB 1.523 31.403 29.762 0.195 0.000 1.535 65 H HN 0.285 nan 8.280 nan 0.000 0.518 66 A N 2.801 125.669 122.820 0.080 0.000 1.832 66 A HA 0.376 4.697 4.320 0.001 0.000 0.214 66 A C 1.602 179.134 177.584 -0.087 0.000 1.204 66 A CA 1.157 53.185 52.037 -0.014 0.000 0.606 66 A CB -0.515 18.439 19.000 -0.076 0.000 0.849 66 A HN 1.121 nan 8.150 nan 0.000 0.445 67 G N -0.913 107.706 108.800 -0.302 0.000 2.192 67 G HA2 0.027 3.988 3.960 0.001 0.000 0.152 67 G HA3 0.027 3.988 3.960 0.001 0.000 0.152 67 G C -0.467 173.758 174.900 -1.126 0.000 1.057 67 G CA 0.097 44.828 45.100 -0.614 0.000 0.748 67 G HN 0.536 nan 8.290 nan 0.000 0.488 68 E N -0.835 118.752 120.200 -1.022 0.000 2.299 68 E HA 0.705 5.056 4.350 0.001 0.000 0.265 68 E C -1.179 175.183 176.600 -0.396 0.000 0.911 68 E CA -1.176 54.847 56.400 -0.628 0.000 0.789 68 E CB 2.697 32.217 29.700 -0.299 0.000 1.246 68 E HN 0.141 nan 8.360 nan 0.000 0.427 69 L N 2.274 123.428 121.223 -0.114 0.000 2.318 69 L HA 0.310 4.651 4.340 0.001 0.000 0.277 69 L C -1.478 175.395 176.870 0.005 0.000 1.008 69 L CA -0.648 54.249 54.840 0.094 0.000 0.846 69 L CB 1.392 43.520 42.059 0.114 0.000 1.220 69 L HN 0.281 nan 8.230 nan 0.000 0.423 70 V N 6.202 126.128 119.914 0.019 0.000 2.407 70 V HA 0.438 4.558 4.120 0.001 0.000 0.278 70 V C -0.188 175.891 176.094 -0.025 0.000 1.037 70 V CA -0.447 61.831 62.300 -0.036 0.000 0.900 70 V CB 1.274 33.062 31.823 -0.059 0.000 0.983 70 V HN 0.509 nan 8.190 nan 0.000 0.459 71 L N 4.896 126.059 121.223 -0.100 0.000 2.341 71 L HA 1.004 5.345 4.340 0.001 0.000 0.278 71 L C 0.595 177.232 176.870 -0.388 0.000 1.005 71 L CA 0.455 55.180 54.840 -0.193 0.000 0.818 71 L CB 1.593 43.493 42.059 -0.265 0.000 1.259 71 L HN 0.872 nan 8.230 nan 0.000 0.418 72 G N 0.433 109.008 108.800 -0.375 0.000 2.435 72 G HA2 0.278 4.239 3.960 0.001 0.000 0.228 72 G HA3 0.278 4.239 3.960 0.001 0.000 0.228 72 G C -1.574 173.220 174.900 -0.177 0.000 1.198 72 G CA -0.567 44.324 45.100 -0.348 0.000 0.948 72 G HN 0.422 nan 8.290 nan 0.000 0.487 73 H N -0.789 118.323 119.070 0.070 0.000 2.622 73 H HA 0.761 5.318 4.556 0.001 0.000 0.363 73 H C -1.258 174.093 175.328 0.037 0.000 1.151 73 H CA -0.358 55.755 56.048 0.108 0.000 1.184 73 H CB 2.221 32.046 29.762 0.104 0.000 1.643 73 H HN 0.299 nan 8.280 nan 0.000 0.531 74 L N 2.906 124.233 121.223 0.174 0.000 2.482 74 L HA 0.134 4.475 4.340 0.001 0.000 0.269 74 L C -0.283 176.638 176.870 0.085 0.000 0.967 74 L CA -0.221 54.659 54.840 0.066 0.000 0.851 74 L CB 1.339 43.382 42.059 -0.026 0.000 1.242 74 L HN 0.630 nan 8.230 nan 0.000 0.404 75 Q N 3.026 122.861 119.800 0.059 0.000 2.487 75 Q HA -0.199 4.142 4.340 0.001 0.000 0.279 75 Q C 1.028 177.062 176.000 0.057 0.000 1.228 75 Q CA 1.118 56.950 55.803 0.049 0.000 0.873 75 Q CB -1.805 26.964 28.738 0.051 0.000 1.260 75 Q HN 1.251 nan 8.270 nan 0.000 0.471 76 G N -1.639 107.199 108.800 0.064 0.000 2.179 76 G HA2 -0.314 3.647 3.960 0.001 0.000 0.257 76 G HA3 -0.314 3.647 3.960 0.001 0.000 0.257 76 G C 0.122 175.102 174.900 0.134 0.000 1.010 76 G CA 0.374 45.493 45.100 0.031 0.000 0.736 76 G HN 0.417 nan 8.290 nan 0.000 0.513 77 V N 2.072 122.126 119.914 0.233 0.000 2.409 77 V HA 0.502 4.623 4.120 0.001 0.000 0.291 77 V C -1.527 174.759 176.094 0.321 0.000 1.020 77 V CA -1.809 60.634 62.300 0.239 0.000 0.848 77 V CB 2.084 33.994 31.823 0.146 0.000 0.990 77 V HN 0.198 nan 8.190 nan 0.000 0.430 78 P HA 0.166 nan 4.420 nan 0.000 0.267 78 P C -0.828 176.507 177.300 0.057 0.000 1.205 78 P CA 0.306 63.366 63.100 -0.066 0.000 0.765 78 P CB 1.592 33.096 31.700 -0.327 0.000 0.828 79 V N 4.233 124.295 119.914 0.246 0.000 2.932 79 V HA 0.251 4.372 4.120 0.001 0.000 0.307 79 V C -0.515 175.746 176.094 0.278 0.000 1.147 79 V CA -0.882 61.556 62.300 0.230 0.000 0.951 79 V CB 2.887 34.827 31.823 0.196 0.000 1.031 79 V HN 0.399 nan 8.190 nan 0.000 0.426 80 V N 5.640 125.681 119.914 0.211 0.000 2.350 80 V HA 0.590 4.710 4.120 0.001 0.000 0.285 80 V C -0.456 175.727 176.094 0.149 0.000 1.014 80 V CA -0.207 62.215 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 1.042 nan 8.190 nan 0.000 0.433 81 C N 8.209 127.606 119.300 0.162 0.000 2.322 81 C HA 0.614 5.075 4.460 0.001 0.000 0.324 81 C C 0.152 175.280 174.990 0.230 0.000 1.284 81 C CA -0.738 58.378 59.018 0.163 0.000 1.606 81 C CB 0.743 28.492 27.740 0.015 0.000 2.251 81 C HN 0.975 nan 8.230 nan 0.000 0.502 82 M N 5.991 125.789 119.600 0.329 0.000 2.151 82 M HA 0.254 4.735 4.480 0.001 0.000 0.349 82 M C -0.003 176.456 176.300 0.266 0.000 1.284 82 M CA 0.203 55.764 55.300 0.434 0.000 1.173 82 M CB 0.330 33.282 32.600 0.586 0.000 1.469 82 M HN 0.597 nan 8.290 nan 0.000 0.439 83 K N 3.366 123.852 120.400 0.144 0.000 2.220 83 K HA 0.462 4.783 4.320 0.001 0.000 0.283 83 K C 0.134 176.767 176.600 0.055 0.000 1.098 83 K CA -0.213 56.088 56.287 0.023 0.000 0.928 83 K CB 0.296 32.756 32.500 -0.067 0.000 1.214 83 K HN 0.926 nan 8.250 nan 0.000 0.442 84 G N 2.392 111.247 108.800 0.091 0.000 2.911 84 G HA2 -0.169 3.792 3.960 0.001 0.000 0.686 84 G HA3 -0.169 3.792 3.960 0.001 0.000 0.686 84 G C -0.708 174.465 174.900 0.456 0.000 1.136 84 G CA -1.016 44.212 45.100 0.213 0.000 0.764 84 G HN 0.661 nan 8.290 nan 0.000 0.626 85 R N 0.768 121.637 120.500 0.615 0.000 3.055 85 R HA 0.926 5.266 4.340 0.001 0.000 0.231 85 R C 0.476 176.891 176.300 0.191 0.000 1.443 85 R CA -0.561 55.716 56.100 0.295 0.000 1.063 85 R CB 0.985 31.340 30.300 0.092 0.000 1.514 85 R HN 1.515 nan 8.270 nan 0.000 0.510 86 G N -0.349 108.413 108.800 -0.063 0.000 2.495 86 G HA2 0.581 4.542 3.960 0.001 0.000 0.318 86 G HA3 0.581 4.542 3.960 0.001 0.000 0.318 86 G C -1.512 173.231 174.900 -0.261 0.000 1.257 86 G CA -0.563 44.490 45.100 -0.078 0.000 0.962 86 G HN 0.522 nan 8.290 nan 0.000 0.483 87 H N 0.567 119.432 119.070 -0.343 0.000 2.737 87 H HA 0.428 4.985 4.556 0.001 0.000 0.358 87 H C 0.435 175.533 175.328 -0.383 0.000 1.187 87 H CA -0.963 54.803 56.048 -0.470 0.000 1.221 87 H CB 1.648 30.721 29.762 -1.149 0.000 1.799 87 H HN 0.372 nan 8.280 nan 0.000 0.568 88 F N 1.566 121.379 119.950 -0.229 0.000 2.084 88 F HA -0.212 4.315 4.527 0.001 0.000 0.296 88 F C 1.920 177.639 175.800 -0.135 0.000 1.111 88 F CA 1.266 59.182 58.000 -0.140 0.000 1.224 88 F CB -0.511 38.454 39.000 -0.059 0.000 0.991 88 F HN 0.679 nan 8.300 nan 0.000 0.471 89 Y N 0.395 120.677 120.300 -0.030 0.000 2.639 89 Y HA -0.100 4.451 4.550 0.002 0.000 0.289 89 Y C 1.656 177.406 175.900 -0.250 0.000 1.155 89 Y CA 0.908 58.887 58.100 -0.203 0.000 1.379 89 Y CB -2.092 36.318 38.460 -0.085 0.000 0.967 89 Y HN 0.325 nan 8.280 nan 0.000 0.569 90 E N 0.487 120.523 120.200 -0.274 0.000 2.427 90 E HA 0.104 4.454 4.350 0.001 0.000 0.196 90 E C 1.592 178.085 176.600 -0.179 0.000 1.028 90 E CA 0.511 56.821 56.400 -0.151 0.000 0.864 90 E CB -0.284 29.306 29.700 -0.184 0.000 0.813 90 E HN 0.731 nan 8.360 nan 0.000 0.514 91 G N 1.580 110.190 108.800 -0.317 0.000 2.142 91 G HA2 -0.296 3.665 3.960 0.001 0.000 0.225 91 G HA3 -0.296 3.665 3.960 0.001 0.000 0.225 91 G C 0.584 175.348 174.900 -0.228 0.000 1.015 91 G CA 0.113 45.030 45.100 -0.305 0.000 0.716 91 G HN 0.204 nan 8.290 nan 0.000 0.508 92 R N -0.108 120.260 120.500 -0.221 0.000 2.543 92 R HA 0.465 4.805 4.340 0.001 0.000 0.323 92 R C 1.237 177.482 176.300 -0.092 0.000 1.002 92 R CA 0.475 56.496 56.100 -0.131 0.000 1.106 92 R CB 0.642 30.879 30.300 -0.104 0.000 1.280 92 R HN 1.539 nan 8.270 nan 0.000 0.549 93 G N 0.892 109.630 108.800 -0.103 0.000 2.746 93 G HA2 -0.238 3.723 3.960 0.001 0.000 0.685 93 G HA3 -0.238 3.723 3.960 0.001 0.000 0.685 93 G C 0.478 175.473 174.900 0.158 0.000 1.350 93 G CA -0.683 44.456 45.100 0.066 0.000 0.837 93 G HN -0.031 nan 8.290 nan 0.000 0.564 94 M N 1.022 120.747 119.600 0.209 0.000 2.539 94 M HA -0.044 4.437 4.480 0.001 0.000 0.261 94 M C 2.534 178.843 176.300 0.014 0.000 1.069 94 M CA 2.195 57.566 55.300 0.119 0.000 1.081 94 M CB -1.541 31.084 32.600 0.042 0.000 1.412 94 M HN 0.988 nan 8.290 nan 0.000 0.482 95 T N -2.723 111.825 114.554 -0.011 0.000 3.129 95 T HA 0.116 4.467 4.350 0.001 0.000 0.251 95 T C 1.662 176.298 174.700 -0.107 0.000 1.117 95 T CA -0.080 61.978 62.100 -0.069 0.000 1.034 95 T CB -0.547 68.281 68.868 -0.067 0.000 0.968 95 T HN 0.372 nan 8.240 nan 0.000 0.526 96 I N 0.186 120.701 120.570 -0.092 0.000 2.315 96 I HA -0.144 4.027 4.170 0.001 0.000 0.251 96 I C 1.696 177.693 176.117 -0.199 0.000 1.125 96 I CA 1.358 62.579 61.300 -0.132 0.000 1.392 96 I CB -0.012 37.918 38.000 -0.116 0.000 1.065 96 I HN 0.231 nan 8.210 nan 0.000 0.424 97 M N -0.794 118.683 119.600 -0.206 0.000 2.414 97 M HA 0.024 4.505 4.480 0.001 0.000 0.251 97 M C 2.001 178.101 176.300 -0.334 0.000 1.116 97 M CA 0.584 55.718 55.300 -0.277 0.000 1.056 97 M CB -0.616 31.855 32.600 -0.215 0.000 1.388 97 M HN 0.148 nan 8.290 nan 0.000 0.487 98 T N 1.314 115.701 114.554 -0.278 0.000 2.580 98 T HA -0.191 4.160 4.350 0.001 0.000 0.265 98 T C 1.357 175.806 174.700 -0.418 0.000 1.063 98 T CA 1.905 63.821 62.100 -0.307 0.000 1.170 98 T CB -0.317 68.401 68.868 -0.249 0.000 0.863 98 T HN 0.302 nan 8.240 nan 0.000 0.418 99 D N 1.116 121.270 120.400 -0.410 0.000 2.158 99 D HA -0.097 4.543 4.640 0.001 0.000 0.197 99 D C 2.317 178.262 176.300 -0.591 0.000 0.995 99 D CA 1.312 55.043 54.000 -0.448 0.000 0.846 99 D CB -0.446 40.160 40.800 -0.324 0.000 0.941 99 D HN 0.430 nan 8.370 nan 0.000 0.456 100 A N 0.777 123.115 122.820 -0.803 0.000 1.845 100 A HA -0.185 4.136 4.320 0.001 0.000 0.215 100 A C 2.246 179.220 177.584 -1.016 0.000 1.195 100 A CA 1.120 52.412 52.037 -1.242 0.000 0.616 100 A CB -0.733 17.485 19.000 -1.303 0.000 0.832 100 A HN 0.114 nan 8.150 nan 0.000 0.443 101 I N -0.031 120.123 120.570 -0.693 0.000 2.208 101 I HA -0.227 3.944 4.170 0.001 0.000 0.245 101 I C 2.549 178.465 176.117 -0.335 0.000 1.097 101 I CA 1.451 62.495 61.300 -0.426 0.000 1.363 101 I CB -0.506 37.373 38.000 -0.201 0.000 1.051 101 I HN 0.259 nan 8.210 nan 0.000 0.413 102 R N -0.754 119.484 120.500 -0.436 0.000 2.152 102 R HA -0.134 4.207 4.340 0.001 0.000 0.232 102 R C 2.144 178.300 176.300 -0.240 0.000 1.117 102 R CA 1.679 57.491 56.100 -0.479 0.000 0.981 102 R CB -0.632 29.062 30.300 -1.009 0.000 0.870 102 R HN 0.369 nan 8.270 nan 0.000 0.451 103 T N 0.711 115.111 114.554 -0.257 0.000 2.770 103 T HA -0.073 4.278 4.350 0.001 0.000 0.263 103 T C 1.305 176.070 174.700 0.109 0.000 1.039 103 T CA 1.060 63.136 62.100 -0.039 0.000 1.142 103 T CB -0.181 68.713 68.868 0.043 0.000 0.868 103 T HN 0.037 nan 8.240 nan 0.000 0.435 104 F N 2.022 122.004 119.950 0.054 0.000 2.091 104 F HA -0.083 4.445 4.527 0.001 0.000 0.299 104 F C 2.358 178.184 175.800 0.042 0.000 1.103 104 F CA 0.951 58.987 58.000 0.060 0.000 1.228 104 F CB -1.090 37.925 39.000 0.025 0.000 0.984 104 F HN 0.055 nan 8.300 nan 0.000 0.477 105 K N 0.895 121.424 120.400 0.215 0.000 2.020 105 K HA -0.169 4.152 4.320 0.001 0.000 0.212 105 K C 2.052 178.734 176.600 0.137 0.000 1.050 105 K CA 1.547 57.917 56.287 0.139 0.000 0.929 105 K CB -0.856 31.706 32.500 0.102 0.000 0.714 105 K HN 0.286 nan 8.250 nan 0.000 0.443 106 L N 0.168 121.488 121.223 0.161 0.000 2.046 106 L HA -0.147 4.193 4.340 0.001 0.000 0.208 106 L C 2.373 179.316 176.870 0.122 0.000 1.077 106 L CA 1.021 55.947 54.840 0.143 0.000 0.747 106 L CB -0.453 41.708 42.059 0.170 0.000 0.896 106 L HN 0.186 nan 8.230 nan 0.000 0.432 107 L N -0.216 121.099 121.223 0.154 0.000 2.263 107 L HA -0.191 4.150 4.340 0.001 0.000 0.216 107 L C 1.617 178.535 176.870 0.080 0.000 1.111 107 L CA 1.257 56.183 54.840 0.143 0.000 0.773 107 L CB -0.560 41.627 42.059 0.213 0.000 0.906 107 L HN 0.612 nan 8.230 nan 0.000 0.439 108 G N -2.382 106.462 108.800 0.074 0.000 2.192 108 G HA2 -0.218 3.743 3.960 0.001 0.000 0.193 108 G HA3 -0.218 3.743 3.960 0.001 0.000 0.193 108 G C 0.317 175.228 174.900 0.018 0.000 0.999 108 G CA -0.173 44.945 45.100 0.031 0.000 0.659 108 G HN 0.229 nan 8.290 nan 0.000 0.503 109 C N 1.754 121.077 119.300 0.038 0.000 2.641 109 C HA 0.374 4.835 4.460 0.001 0.000 0.412 109 C C 1.844 176.843 174.990 0.015 0.000 1.312 109 C CA 1.074 60.097 59.018 0.008 0.000 1.838 109 C CB 0.403 28.144 27.740 0.001 0.000 2.682 109 C HN 0.725 nan 8.230 nan 0.000 0.627 110 E N 0.827 121.030 120.200 0.006 0.000 2.489 110 E HA 0.360 4.711 4.350 0.001 0.000 0.204 110 E C -0.224 176.407 176.600 0.052 0.000 1.006 110 E CA -0.067 56.356 56.400 0.038 0.000 0.936 110 E CB 0.153 29.887 29.700 0.057 0.000 1.002 110 E HN 0.594 nan 8.360 nan 0.000 0.488 111 L N -1.265 119.949 121.223 -0.015 0.000 2.612 111 L HA 0.511 4.852 4.340 0.001 0.000 0.256 111 L C -2.140 174.636 176.870 -0.157 0.000 0.949 111 L CA -1.253 53.552 54.840 -0.058 0.000 0.867 111 L CB 1.884 43.873 42.059 -0.117 0.000 1.417 111 L HN -0.019 nan 8.230 nan 0.000 0.414 112 L N 2.849 123.975 121.223 -0.162 0.000 2.287 112 L HA 0.601 4.942 4.340 0.001 0.000 0.287 112 L C -1.479 175.238 176.870 -0.255 0.000 1.022 112 L CA -0.097 54.619 54.840 -0.206 0.000 0.814 112 L CB 1.160 43.166 42.059 -0.089 0.000 1.217 112 L HN 0.699 nan 8.230 nan 0.000 0.420 113 F N 6.240 125.877 119.950 -0.522 0.000 2.303 113 F HA 0.349 4.876 4.527 0.001 0.000 0.368 113 F C -0.073 175.569 175.800 -0.263 0.000 1.105 113 F CA -0.624 57.072 58.000 -0.508 0.000 1.153 113 F CB 0.538 38.948 39.000 -0.983 0.000 1.362 113 F HN 0.643 nan 8.300 nan 0.000 0.511 114 C N 6.323 125.641 119.300 0.029 0.000 2.325 114 C HA 0.654 5.115 4.460 0.001 0.000 0.347 114 C C 0.425 175.550 174.990 0.225 0.000 1.263 114 C CA -0.056 59.029 59.018 0.112 0.000 1.806 114 C CB -0.787 26.962 27.740 0.015 0.000 2.405 114 C HN 0.902 nan 8.230 nan 0.000 0.537 115 T N 4.090 118.801 114.554 0.263 0.000 2.940 115 T HA 0.785 5.136 4.350 0.001 0.000 0.288 115 T C -0.839 173.979 174.700 0.196 0.000 1.033 115 T CA -0.593 61.692 62.100 0.309 0.000 1.033 115 T CB 1.625 70.597 68.868 0.174 0.000 1.079 115 T HN 1.012 nan 8.240 nan 0.000 0.496 116 N N -0.274 118.572 118.700 0.244 0.000 3.049 116 N HA 0.356 5.096 4.740 0.001 0.000 0.244 116 N C -1.645 174.030 175.510 0.275 0.000 1.203 116 N CA -0.814 52.368 53.050 0.220 0.000 0.945 116 N CB 1.368 39.951 38.487 0.160 0.000 1.616 116 N HN 1.022 nan 8.380 nan 0.000 0.505 117 A N 0.557 123.547 122.820 0.284 0.000 2.328 117 A HA 0.844 5.165 4.320 0.001 0.000 0.284 117 A C 0.064 177.831 177.584 0.305 0.000 1.160 117 A CA 0.254 52.458 52.037 0.279 0.000 0.818 117 A CB 0.221 19.383 19.000 0.270 0.000 1.087 117 A HN 1.163 nan 8.150 nan 0.000 0.504 118 A N 1.573 124.552 122.820 0.266 0.000 2.524 118 A HA 0.931 5.252 4.320 0.001 0.000 0.289 118 A C 0.104 177.793 177.584 0.175 0.000 1.248 118 A CA -0.194 52.004 52.037 0.269 0.000 0.712 118 A CB 0.910 20.110 19.000 0.334 0.000 1.312 118 A HN 1.834 nan 8.150 nan 0.000 0.441 119 G N -0.470 108.407 108.800 0.129 0.000 2.432 119 G HA2 0.532 4.493 3.960 0.001 0.000 0.331 119 G HA3 0.532 4.493 3.960 0.001 0.000 0.331 119 G C -0.411 174.507 174.900 0.030 0.000 1.170 119 G CA 0.162 45.298 45.100 0.061 0.000 0.943 119 G HN 1.015 nan 8.290 nan 0.000 0.483 120 S N 0.106 115.813 115.700 0.011 0.000 2.554 120 S HA 0.401 4.872 4.470 0.001 0.000 0.278 120 S C 0.884 175.472 174.600 -0.021 0.000 1.242 120 S CA -0.763 57.437 58.200 0.001 0.000 1.051 120 S CB 0.830 64.032 63.200 0.004 0.000 0.986 120 S HN 0.409 nan 8.310 nan 0.000 0.502 121 L N 3.834 125.041 121.223 -0.027 0.000 2.693 121 L HA 0.362 4.703 4.340 0.001 0.000 0.235 121 L C 0.474 177.328 176.870 -0.027 0.000 1.127 121 L CA 0.018 54.836 54.840 -0.037 0.000 0.914 121 L CB 0.081 42.110 42.059 -0.050 0.000 1.193 121 L HN 0.468 nan 8.230 nan 0.000 0.502 122 R N 0.115 120.604 120.500 -0.018 0.000 2.393 122 R HA 0.294 4.635 4.340 0.001 0.000 0.315 122 R C -2.014 174.279 176.300 -0.011 0.000 0.952 122 R CA -1.765 54.327 56.100 -0.013 0.000 0.842 122 R CB 1.453 31.748 30.300 -0.009 0.000 1.163 122 R HN -0.253 nan 8.270 nan 0.000 0.450 123 P HA -0.208 nan 4.420 nan 0.000 0.220 123 P C 0.383 177.679 177.300 -0.007 0.000 1.148 123 P CA 1.209 64.302 63.100 -0.011 0.000 0.803 123 P CB 0.308 32.001 31.700 -0.011 0.000 0.782 124 E N -0.897 119.301 120.200 -0.004 0.000 2.085 124 E HA -0.081 4.270 4.350 0.001 0.000 0.194 124 E C 0.288 176.889 176.600 0.002 0.000 0.994 124 E CA 0.740 57.140 56.400 -0.001 0.000 0.801 124 E CB -0.639 29.061 29.700 0.000 0.000 0.743 124 E HN 0.035 nan 8.360 nan 0.000 0.453 125 V N 1.572 121.487 119.914 0.002 0.000 2.383 125 V HA 0.464 4.585 4.120 0.001 0.000 0.275 125 V C 0.493 176.588 176.094 0.002 0.000 1.036 125 V CA -0.211 62.092 62.300 0.005 0.000 0.889 125 V CB 1.183 33.011 31.823 0.007 0.000 0.985 125 V HN 0.300 nan 8.190 nan 0.000 0.459 126 G N 2.941 111.742 108.800 0.002 0.000 2.887 126 G HA2 0.695 4.655 3.960 0.001 0.000 0.277 126 G HA3 0.695 4.655 3.960 0.001 0.000 0.277 126 G C -0.096 174.804 174.900 0.001 0.000 1.346 126 G CA -0.412 44.688 45.100 -0.001 0.000 1.058 126 G HN 1.011 nan 8.290 nan 0.000 0.535 127 A N -1.589 121.230 122.820 -0.001 0.000 2.565 127 A HA 0.483 4.803 4.320 0.001 0.000 0.237 127 A C 1.574 179.158 177.584 -0.001 0.000 1.053 127 A CA 1.573 53.612 52.037 0.003 0.000 0.755 127 A CB -0.515 18.484 19.000 -0.002 0.000 0.980 127 A HN 2.608 nan 8.150 nan 0.000 0.506 128 G N 1.563 110.365 108.800 0.002 0.000 2.195 128 G HA2 -0.194 3.767 3.960 0.001 0.000 0.246 128 G HA3 -0.194 3.767 3.960 0.001 0.000 0.246 128 G C 0.500 175.376 174.900 -0.039 0.000 0.984 128 G CA 0.369 45.461 45.100 -0.013 0.000 0.633 128 G HN 1.216 nan 8.290 nan 0.000 0.525 129 S N 0.198 115.882 115.700 -0.027 0.000 2.617 129 S HA 0.742 5.213 4.470 0.001 0.000 0.269 129 S C 0.315 174.875 174.600 -0.067 0.000 1.292 129 S CA -0.325 57.851 58.200 -0.040 0.000 1.010 129 S CB 1.394 64.589 63.200 -0.009 0.000 0.944 129 S HN 0.421 nan 8.310 nan 0.000 0.536 130 L N 1.866 123.030 121.223 -0.099 0.000 2.334 130 L HA 0.682 5.023 4.340 0.001 0.000 0.276 130 L C -1.058 175.777 176.870 -0.059 0.000 1.014 130 L CA -0.827 53.920 54.840 -0.156 0.000 0.815 130 L CB 1.673 43.548 42.059 -0.307 0.000 1.268 130 L HN 0.306 nan 8.230 nan 0.000 0.428 131 V N 1.729 121.612 119.914 -0.051 0.000 2.577 131 V HA 0.517 4.638 4.120 0.001 0.000 0.303 131 V C -0.005 176.079 176.094 -0.017 0.000 1.042 131 V CA -0.669 61.626 62.300 -0.008 0.000 0.872 131 V CB 1.870 33.707 31.823 0.023 0.000 0.998 131 V HN 0.843 nan 8.190 nan 0.000 0.423 132 A N 6.220 129.029 122.820 -0.019 0.000 2.279 132 A HA 0.711 5.031 4.320 0.001 0.000 0.306 132 A C -0.186 177.367 177.584 -0.053 0.000 1.300 132 A CA -0.359 51.655 52.037 -0.039 0.000 0.925 132 A CB -0.098 18.881 19.000 -0.034 0.000 1.152 132 A HN 0.845 nan 8.150 nan 0.000 0.544 133 L N 2.706 123.880 121.223 -0.082 0.000 2.453 133 L HA 0.159 4.499 4.340 0.001 0.000 0.272 133 L C 1.427 178.104 176.870 -0.321 0.000 1.182 133 L CA 0.012 54.729 54.840 -0.204 0.000 0.858 133 L CB 0.544 42.426 42.059 -0.295 0.000 1.120 133 L HN 0.940 nan 8.230 nan 0.000 0.474 134 K N -0.483 119.726 120.400 -0.319 0.000 2.374 134 K HA 0.351 4.672 4.320 0.001 0.000 0.202 134 K C -0.306 176.152 176.600 -0.236 0.000 1.040 134 K CA -0.304 55.863 56.287 -0.199 0.000 1.085 134 K CB 0.791 33.249 32.500 -0.070 0.000 0.873 134 K HN 0.545 nan 8.250 nan 0.000 0.539 135 D N 0.108 120.196 120.400 -0.520 0.000 2.913 135 D HA 0.097 4.738 4.640 0.001 0.000 0.293 135 D C -1.759 174.418 176.300 -0.205 0.000 1.238 135 D CA -0.506 53.340 54.000 -0.257 0.000 0.738 135 D CB 0.982 41.736 40.800 -0.076 0.000 1.254 135 D HN 0.299 nan 8.370 nan 0.000 0.429 136 H N -0.820 118.294 119.070 0.073 0.000 3.008 136 H HA 0.655 5.212 4.556 0.001 0.000 0.354 136 H C -0.984 174.424 175.328 0.132 0.000 1.252 136 H CA -0.936 55.204 56.048 0.154 0.000 1.117 136 H CB 1.261 31.220 29.762 0.328 0.000 1.857 136 H HN 0.276 nan 8.280 nan 0.000 0.547 137 I N 2.664 123.458 120.570 0.374 0.000 2.420 137 I HA 0.081 4.252 4.170 0.001 0.000 0.282 137 I C -0.270 175.998 176.117 0.251 0.000 1.019 137 I CA -0.671 60.776 61.300 0.244 0.000 1.130 137 I CB 1.275 39.332 38.000 0.095 0.000 1.262 137 I HN 0.478 nan 8.210 nan 0.000 0.454 138 N N 3.764 122.629 118.700 0.276 0.000 2.497 138 N HA 0.174 4.915 4.740 0.001 0.000 0.268 138 N C 0.353 175.895 175.510 0.053 0.000 1.171 138 N CA 0.590 53.718 53.050 0.129 0.000 0.948 138 N CB 1.106 39.652 38.487 0.097 0.000 1.069 138 N HN 0.500 nan 8.380 nan 0.000 0.460 139 T N 2.325 116.888 114.554 0.016 0.000 2.975 139 T HA 0.220 4.571 4.350 0.001 0.000 0.261 139 T C 0.484 175.127 174.700 -0.096 0.000 0.984 139 T CA -0.156 61.941 62.100 -0.005 0.000 0.911 139 T CB 0.042 68.945 68.868 0.059 0.000 1.127 139 T HN 0.473 nan 8.240 nan 0.000 0.514 140 M N 3.359 122.855 119.600 -0.174 0.000 2.245 140 M HA 0.231 4.711 4.480 0.001 0.000 0.330 140 M C -2.189 173.905 176.300 -0.344 0.000 1.098 140 M CA -1.558 53.502 55.300 -0.400 0.000 1.172 140 M CB -0.042 32.214 32.600 -0.573 0.000 1.467 140 M HN -0.143 nan 8.290 nan 0.000 0.454 141 P HA 0.210 nan 4.420 nan 0.000 0.276 141 P C 0.228 177.437 177.300 -0.152 0.000 1.253 141 P CA 0.499 63.484 63.100 -0.191 0.000 0.766 141 P CB 0.458 32.102 31.700 -0.094 0.000 0.845 142 G N 3.024 111.775 108.800 -0.082 0.000 2.741 142 G HA2 -0.017 3.944 3.960 0.001 0.000 0.222 142 G HA3 -0.017 3.944 3.960 0.001 0.000 0.222 142 G C -0.496 174.374 174.900 -0.051 0.000 1.364 142 G CA -0.104 44.969 45.100 -0.044 0.000 0.866 142 G HN 0.900 nan 8.290 nan 0.000 0.555 143 T N -2.993 111.549 114.554 -0.020 0.000 2.883 143 T HA 0.751 5.102 4.350 0.001 0.000 0.296 143 T C -1.829 172.870 174.700 -0.000 0.000 1.117 143 T CA -0.574 61.521 62.100 -0.008 0.000 1.006 143 T CB 2.425 71.303 68.868 0.017 0.000 1.191 143 T HN 0.363 nan 8.240 nan 0.000 0.508 144 P HA 0.023 nan 4.420 nan 0.000 0.216 144 P C 1.151 178.420 177.300 -0.052 0.000 1.150 144 P CA 0.971 64.057 63.100 -0.024 0.000 0.837 144 P CB -0.052 31.628 31.700 -0.032 0.000 0.786 145 M N -1.855 117.721 119.600 -0.040 0.000 2.561 145 M HA 0.031 4.512 4.480 0.001 0.000 0.238 145 M C 0.041 176.300 176.300 -0.068 0.000 1.131 145 M CA -0.179 55.044 55.300 -0.128 0.000 1.046 145 M CB -0.767 31.723 32.600 -0.185 0.000 1.532 145 M HN -0.359 nan 8.290 nan 0.000 0.497 146 V N 1.481 121.383 119.914 -0.020 0.000 2.539 146 V HA 0.385 4.506 4.120 0.001 0.000 0.300 146 V C 1.034 177.122 176.094 -0.011 0.000 1.019 146 V CA 0.815 63.111 62.300 -0.007 0.000 1.160 146 V CB -1.112 30.715 31.823 0.007 0.000 0.901 146 V HN 0.693 nan 8.190 nan 0.000 0.481 147 G N 3.940 112.735 108.800 -0.008 0.000 2.334 147 G HA2 -0.021 3.940 3.960 0.001 0.000 0.315 147 G HA3 -0.021 3.940 3.960 0.001 0.000 0.315 147 G C -0.950 173.959 174.900 0.014 0.000 1.284 147 G CA -1.069 44.036 45.100 0.010 0.000 0.985 147 G HN 0.644 nan 8.290 nan 0.000 0.504 148 L N 0.754 122.018 121.223 0.069 0.000 2.485 148 L HA 0.208 4.549 4.340 0.001 0.000 0.275 148 L C 0.941 177.851 176.870 0.067 0.000 1.207 148 L CA -0.302 54.611 54.840 0.121 0.000 0.855 148 L CB 0.480 42.705 42.059 0.277 0.000 1.114 148 L HN 0.661 nan 8.230 nan 0.000 0.485 149 N N 1.158 119.842 118.700 -0.027 0.000 2.518 149 N HA 0.026 4.767 4.740 0.001 0.000 0.283 149 N C -0.611 174.693 175.510 -0.343 0.000 1.119 149 N CA -0.389 52.574 53.050 -0.145 0.000 0.983 149 N CB 0.855 39.265 38.487 -0.127 0.000 1.139 149 N HN 0.419 nan 8.380 nan 0.000 0.465 150 D N 2.318 122.485 120.400 -0.389 0.000 2.500 150 D HA 0.088 4.729 4.640 0.001 0.000 0.219 150 D C 0.029 176.124 176.300 -0.341 0.000 1.137 150 D CA -0.239 53.360 54.000 -0.668 0.000 0.946 150 D CB 0.130 40.693 40.800 -0.394 0.000 1.022 150 D HN 0.534 nan 8.370 nan 0.000 0.518 151 D N 2.471 122.666 120.400 -0.343 0.000 2.254 151 D HA -0.236 4.405 4.640 0.001 0.000 0.201 151 D C 1.668 177.818 176.300 -0.249 0.000 0.998 151 D CA 0.892 54.763 54.000 -0.216 0.000 0.885 151 D CB 0.257 40.960 40.800 -0.161 0.000 0.915 151 D HN 0.515 nan 8.370 nan 0.000 0.460 152 R N -0.625 119.666 120.500 -0.348 0.000 2.105 152 R HA -0.114 4.226 4.340 0.001 0.000 0.239 152 R C 2.060 177.983 176.300 -0.629 0.000 1.135 152 R CA 1.073 56.865 56.100 -0.514 0.000 0.967 152 R CB -0.186 29.683 30.300 -0.719 0.000 0.861 152 R HN 0.250 nan 8.270 nan 0.000 0.442 153 F N -1.224 118.582 119.950 -0.240 0.000 2.500 153 F HA 0.309 4.837 4.527 0.002 0.000 0.285 153 F C 1.345 176.862 175.800 -0.470 0.000 1.088 153 F CA 0.479 58.310 58.000 -0.281 0.000 1.432 153 F CB 0.360 39.223 39.000 -0.227 0.000 1.131 153 F HN 0.029 nan 8.300 nan 0.000 0.582 154 G N -0.846 107.714 108.800 -0.399 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 -1.419 173.341 174.900 -0.234 0.000 1.341 154 G CA -0.726 43.949 45.100 -0.709 0.000 0.784 154 G HN -0.063 nan 8.290 nan 0.000 0.497 155 E N -0.831 119.295 120.200 -0.122 0.000 2.254 155 E HA 0.363 4.713 4.350 0.001 0.000 0.261 155 E C 1.169 177.831 176.600 0.104 0.000 1.051 155 E CA -0.839 55.576 56.400 0.026 0.000 0.902 155 E CB 2.057 31.793 29.700 0.061 0.000 1.168 155 E HN 0.431 nan 8.360 nan 0.000 0.423 156 R N 0.668 121.134 120.500 -0.056 0.000 2.083 156 R HA -0.076 4.265 4.340 0.001 0.000 0.237 156 R C -0.187 175.921 176.300 -0.320 0.000 1.137 156 R CA 1.665 57.574 56.100 -0.318 0.000 0.951 156 R CB -0.091 29.838 30.300 -0.617 0.000 0.851 156 R HN 0.324 nan 8.270 nan 0.000 0.434 157 F N 0.192 120.281 119.950 0.232 0.000 2.495 157 F HA 0.423 4.951 4.527 0.002 0.000 0.327 157 F C -0.612 175.408 175.800 0.366 0.000 1.103 157 F CA -1.294 56.850 58.000 0.239 0.000 0.949 157 F CB 1.677 40.732 39.000 0.092 0.000 1.142 157 F HN -0.006 nan 8.300 nan 0.000 0.457 158 F N -0.769 119.327 119.950 0.243 0.000 2.619 158 F HA 0.681 5.209 4.527 0.002 0.000 0.308 158 F C -0.552 175.313 175.800 0.109 0.000 1.097 158 F CA -1.251 56.841 58.000 0.153 0.000 0.953 158 F CB 1.428 40.517 39.000 0.149 0.000 1.287 158 F HN 0.351 nan 8.300 nan 0.000 0.446 159 S N 2.113 117.894 115.700 0.135 0.000 2.545 159 S HA 0.448 4.919 4.470 0.001 0.000 0.275 159 S C 0.223 174.841 174.600 0.031 0.000 1.299 159 S CA -0.699 57.513 58.200 0.019 0.000 1.048 159 S CB 0.709 63.932 63.200 0.038 0.000 0.938 159 S HN 0.787 nan 8.310 nan 0.000 0.496 160 L N 3.577 124.775 121.223 -0.041 0.000 2.685 160 L HA 0.323 4.664 4.340 0.001 0.000 0.233 160 L C 1.040 177.907 176.870 -0.006 0.000 1.173 160 L CA -0.358 54.474 54.840 -0.014 0.000 0.961 160 L CB -0.453 41.567 42.059 -0.064 0.000 1.217 160 L HN 0.716 nan 8.230 nan 0.000 0.478 161 A N 0.401 123.222 122.820 0.002 0.000 2.488 161 A HA 0.085 4.405 4.320 0.001 0.000 0.249 161 A C 1.011 178.608 177.584 0.022 0.000 1.083 161 A CA 0.189 52.231 52.037 0.007 0.000 0.768 161 A CB -0.103 18.900 19.000 0.005 0.000 1.017 161 A HN 0.571 nan 8.150 nan 0.000 0.496 162 N N 0.240 118.960 118.700 0.033 0.000 2.735 162 N HA -0.234 4.507 4.740 0.001 0.000 0.248 162 N C 0.901 176.432 175.510 0.036 0.000 1.083 162 N CA 1.617 54.694 53.050 0.045 0.000 0.703 162 N CB -1.211 37.292 38.487 0.026 0.000 1.005 162 N HN 1.012 nan 8.380 nan 0.000 0.550 163 A N -0.721 122.115 122.820 0.026 0.000 1.883 163 A HA -0.105 4.216 4.320 0.001 0.000 0.217 163 A C 0.586 178.020 177.584 -0.249 0.000 1.186 163 A CA 1.464 53.435 52.037 -0.110 0.000 0.624 163 A CB -0.409 18.492 19.000 -0.164 0.000 0.822 163 A HN 0.449 nan 8.150 nan 0.000 0.444 164 Y N 1.099 121.412 120.300 0.022 0.000 2.691 164 Y HA 0.340 4.891 4.550 0.002 0.000 0.338 164 Y C 0.065 175.976 175.900 0.018 0.000 1.148 164 Y CA -1.624 56.481 58.100 0.009 0.000 1.430 164 Y CB -0.574 37.886 38.460 -0.002 0.000 1.303 164 Y HN 0.260 nan 8.280 nan 0.000 0.499 165 D N 2.087 122.545 120.400 0.096 0.000 3.434 165 D HA -0.132 4.509 4.640 0.001 0.000 0.215 165 D C 1.154 177.514 176.300 0.100 0.000 1.157 165 D CA 0.763 54.821 54.000 0.098 0.000 0.785 165 D CB 0.839 41.739 40.800 0.168 0.000 1.164 165 D HN 0.665 nan 8.370 nan 0.000 0.580 166 A N 4.120 126.975 122.820 0.058 0.000 1.969 166 A HA -0.177 4.144 4.320 0.001 0.000 0.218 166 A C 1.986 179.592 177.584 0.037 0.000 1.169 166 A CA 1.579 53.645 52.037 0.048 0.000 0.635 166 A CB -0.336 18.681 19.000 0.028 0.000 0.810 166 A HN 0.772 nan 8.150 nan 0.000 0.445 167 E N -1.285 118.909 120.200 -0.008 0.000 2.046 167 E HA -0.176 4.175 4.350 0.001 0.000 0.190 167 E C 1.712 178.337 176.600 0.042 0.000 0.982 167 E CA 1.027 57.401 56.400 -0.043 0.000 0.800 167 E CB -0.264 29.337 29.700 -0.165 0.000 0.756 167 E HN 0.779 nan 8.360 nan 0.000 0.449 168 Y N 0.265 120.623 120.300 0.097 0.000 2.274 168 Y HA -0.121 4.429 4.550 0.001 0.000 0.290 168 Y C 2.606 178.581 175.900 0.125 0.000 1.145 168 Y CA 0.741 58.951 58.100 0.183 0.000 1.203 168 Y CB 0.112 38.670 38.460 0.163 0.000 0.984 168 Y HN -0.010 nan 8.280 nan 0.000 0.533 169 R N -0.183 120.435 120.500 0.197 0.000 2.096 169 R HA -0.181 4.160 4.340 0.001 0.000 0.235 169 R C 2.468 178.830 176.300 0.103 0.000 1.127 169 R CA 0.994 57.151 56.100 0.095 0.000 0.968 169 R CB -0.432 29.906 30.300 0.063 0.000 0.861 169 R HN 0.304 nan 8.270 nan 0.000 0.440 170 A N 0.760 123.646 122.820 0.110 0.000 1.933 170 A HA -0.144 4.177 4.320 0.001 0.000 0.218 170 A C 1.993 179.651 177.584 0.122 0.000 1.175 170 A CA 1.104 53.194 52.037 0.088 0.000 0.628 170 A CB -0.294 18.744 19.000 0.063 0.000 0.814 170 A HN 0.130 nan 8.150 nan 0.000 0.444 171 L N -1.121 120.226 121.223 0.207 0.000 2.093 171 L HA -0.075 4.266 4.340 0.001 0.000 0.208 171 L C 2.267 179.303 176.870 0.277 0.000 1.085 171 L CA 0.991 55.986 54.840 0.258 0.000 0.755 171 L CB -0.589 41.709 42.059 0.398 0.000 0.904 171 L HN 0.285 nan 8.230 nan 0.000 0.435 172 L N -1.020 120.358 121.223 0.259 0.000 2.046 172 L HA -0.210 4.131 4.340 0.001 0.000 0.208 172 L C 2.578 179.505 176.870 0.094 0.000 1.077 172 L CA 1.590 56.533 54.840 0.171 0.000 0.747 172 L CB -0.843 41.239 42.059 0.038 0.000 0.896 172 L HN 0.327 nan 8.230 nan 0.000 0.432 173 Q N -0.352 119.488 119.800 0.065 0.000 2.050 173 Q HA -0.214 4.126 4.340 0.001 0.000 0.202 173 Q C 2.259 178.255 176.000 -0.007 0.000 0.980 173 Q CA 1.443 57.255 55.803 0.016 0.000 0.840 173 Q CB -0.279 28.471 28.738 0.019 0.000 0.898 173 Q HN 0.508 nan 8.270 nan 0.000 0.424 174 K N 0.046 120.463 120.400 0.028 0.000 1.991 174 K HA -0.124 4.197 4.320 0.001 0.000 0.212 174 K C 2.216 178.809 176.600 -0.011 0.000 1.049 174 K CA 1.568 57.863 56.287 0.013 0.000 0.932 174 K CB -0.371 32.154 32.500 0.041 0.000 0.717 174 K HN -0.000 nan 8.250 nan 0.000 0.441 175 V N 1.521 121.456 119.914 0.035 0.000 2.317 175 V HA -0.333 3.788 4.120 0.001 0.000 0.251 175 V C 2.386 178.396 176.094 -0.139 0.000 1.065 175 V CA 2.179 64.493 62.300 0.024 0.000 1.049 175 V CB -0.857 31.055 31.823 0.149 0.000 0.651 175 V HN 0.428 nan 8.190 nan 0.000 0.450 176 A N -0.611 122.064 122.820 -0.242 0.000 1.898 176 A HA -0.206 4.115 4.320 0.001 0.000 0.216 176 A C 2.303 179.585 177.584 -0.504 0.000 1.181 176 A CA 1.862 53.510 52.037 -0.647 0.000 0.620 176 A CB -0.394 18.321 19.000 -0.475 0.000 0.819 176 A HN 0.552 nan 8.150 nan 0.000 0.442 177 K N -0.246 120.010 120.400 -0.240 0.000 2.002 177 K HA -0.170 4.151 4.320 0.001 0.000 0.209 177 K C 1.953 178.472 176.600 -0.134 0.000 1.048 177 K CA 1.693 57.889 56.287 -0.151 0.000 0.930 177 K CB -0.262 32.192 32.500 -0.077 0.000 0.714 177 K HN 0.578 nan 8.250 nan 0.000 0.438 178 E N 0.614 120.751 120.200 -0.105 0.000 2.171 178 E HA -0.200 4.150 4.350 0.001 0.000 0.197 178 E C 1.276 177.840 176.600 -0.059 0.000 0.997 178 E CA 1.083 57.447 56.400 -0.060 0.000 0.810 178 E CB 0.087 29.770 29.700 -0.028 0.000 0.738 178 E HN 0.331 nan 8.360 nan 0.000 0.467 179 E N -0.613 119.509 120.200 -0.130 0.000 2.481 179 E HA 0.104 4.455 4.350 0.001 0.000 0.198 179 E C 0.466 177.068 176.600 0.004 0.000 1.027 179 E CA 0.331 56.705 56.400 -0.044 0.000 0.900 179 E CB 1.037 30.751 29.700 0.022 0.000 0.993 179 E HN 0.260 nan 8.360 nan 0.000 0.482 180 G N 2.695 111.448 108.800 -0.078 0.000 2.385 180 G HA2 -0.239 3.721 3.960 0.001 0.000 0.294 180 G HA3 -0.239 3.721 3.960 0.001 0.000 0.294 180 G C -0.341 174.637 174.900 0.129 0.000 1.070 180 G CA 0.651 45.757 45.100 0.010 0.000 1.172 180 G HN 0.276 nan 8.290 nan 0.000 0.516 181 F N -1.572 118.388 119.950 0.017 0.000 2.690 181 F HA 0.728 5.256 4.527 0.001 0.000 0.311 181 F C -3.039 172.764 175.800 0.005 0.000 1.111 181 F CA -3.283 54.723 58.000 0.010 0.000 1.003 181 F CB 0.356 39.361 39.000 0.009 0.000 1.283 181 F HN 0.065 nan 8.300 nan 0.000 0.442 182 P HA 0.439 nan 4.420 nan 0.000 0.275 182 P C -1.125 176.333 177.300 0.264 0.000 1.227 182 P CA -0.217 62.989 63.100 0.177 0.000 0.781 182 P CB 1.347 33.116 31.700 0.115 0.000 0.906 183 L N 2.648 123.945 121.223 0.124 0.000 2.470 183 L HA 0.298 4.639 4.340 0.001 0.000 0.253 183 L C 0.041 176.941 176.870 0.050 0.000 1.163 183 L CA -0.277 54.631 54.840 0.113 0.000 0.932 183 L CB 0.286 42.400 42.059 0.092 0.000 1.213 183 L HN 0.369 nan 8.230 nan 0.000 0.485 184 T N 1.286 115.867 114.554 0.044 0.000 2.926 184 T HA 0.290 4.641 4.350 0.001 0.000 0.307 184 T C 0.063 174.770 174.700 0.011 0.000 1.059 184 T CA -0.073 62.041 62.100 0.023 0.000 1.122 184 T CB 0.421 69.302 68.868 0.021 0.000 0.972 184 T HN 0.628 nan 8.240 nan 0.000 0.545 185 E N 1.773 121.974 120.200 0.002 0.000 2.179 185 E HA 0.609 4.960 4.350 0.001 0.000 0.275 185 E C 0.014 176.604 176.600 -0.015 0.000 0.945 185 E CA -1.096 55.298 56.400 -0.010 0.000 0.792 185 E CB 1.864 31.556 29.700 -0.012 0.000 1.125 185 E HN 0.886 nan 8.360 nan 0.000 0.397 186 G N 0.655 109.440 108.800 -0.025 0.000 2.695 186 G HA2 0.420 4.381 3.960 0.001 0.000 0.290 186 G HA3 0.420 4.381 3.960 0.001 0.000 0.290 186 G C -1.083 173.794 174.900 -0.038 0.000 1.410 186 G CA -0.592 44.495 45.100 -0.021 0.000 0.844 186 G HN 0.309 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 0.359 4.479 4.120 0.001 0.000 0.275 187 V C -0.404 175.717 176.094 0.044 0.000 1.047 187 V CA -0.310 61.980 62.300 -0.017 0.000 0.955 187 V CB 0.827 32.641 31.823 -0.015 0.000 0.988 187 V HN 0.559 nan 8.190 nan 0.000 0.471 188 F N 6.713 126.626 119.950 -0.061 0.000 2.410 188 F HA 0.645 5.173 4.527 0.002 0.000 0.349 188 F C -0.016 175.826 175.800 0.070 0.000 1.117 188 F CA -0.526 57.477 58.000 0.006 0.000 1.104 188 F CB 1.473 40.474 39.000 0.001 0.000 1.122 188 F HN 0.401 nan 8.300 nan 0.000 0.483 189 V N 5.094 124.668 119.914 -0.567 0.000 2.513 189 V HA 0.700 4.821 4.120 0.001 0.000 0.299 189 V C -0.658 175.103 176.094 -0.556 0.000 1.035 189 V CA -0.199 61.923 62.300 -0.296 0.000 0.889 189 V CB 1.394 33.128 31.823 -0.149 0.000 0.988 189 V HN 0.911 nan 8.190 nan 0.000 0.440 190 S N 5.525 121.176 115.700 -0.082 0.000 2.554 190 S HA 0.665 5.136 4.470 0.001 0.000 0.278 190 S C -0.861 173.816 174.600 0.129 0.000 1.242 190 S CA -0.490 57.768 58.200 0.097 0.000 1.051 190 S CB 1.240 64.591 63.200 0.251 0.000 0.986 190 S HN 1.087 nan 8.310 nan 0.000 0.502 191 Y N 3.424 123.738 120.300 0.024 0.000 2.429 191 Y HA 0.481 5.032 4.550 0.001 0.000 0.342 191 Y C -2.103 173.852 175.900 0.091 0.000 1.004 191 Y CA -2.322 55.797 58.100 0.032 0.000 1.075 191 Y CB 2.027 40.512 38.460 0.041 0.000 1.214 191 Y HN 0.468 nan 8.280 nan 0.000 0.455 192 P HA 0.069 nan 4.420 nan 0.000 0.216 192 P C 0.445 177.811 177.300 0.110 0.000 1.153 192 P CA 1.958 65.005 63.100 -0.088 0.000 0.844 192 P CB 0.358 31.962 31.700 -0.160 0.000 0.787 193 G N 0.935 109.622 108.800 -0.187 0.000 2.642 193 G HA2 -0.187 3.774 3.960 0.001 0.000 0.231 193 G HA3 -0.187 3.774 3.960 0.001 0.000 0.231 193 G C -1.856 173.019 174.900 -0.043 0.000 1.338 193 G CA 0.222 45.306 45.100 -0.026 0.000 0.883 193 G HN 0.183 nan 8.290 nan 0.000 0.570 194 P HA 0.052 nan 4.420 nan 0.000 0.241 194 P C 0.586 177.624 177.300 -0.436 0.000 1.191 194 P CA 0.784 63.601 63.100 -0.471 0.000 0.771 194 P CB -0.318 31.048 31.700 -0.557 0.000 0.929 195 N N 0.281 118.857 118.700 -0.206 0.000 2.467 195 N HA 0.045 4.786 4.740 0.001 0.000 0.262 195 N C -0.344 175.128 175.510 -0.064 0.000 1.234 195 N CA -0.272 52.704 53.050 -0.124 0.000 0.952 195 N CB 0.530 39.035 38.487 0.030 0.000 1.158 195 N HN -0.179 nan 8.380 nan 0.000 0.463 196 F N 0.119 120.130 119.950 0.101 0.000 2.375 196 F HA 0.194 4.722 4.527 0.001 0.000 0.313 196 F C 0.986 176.803 175.800 0.028 0.000 1.176 196 F CA -0.429 57.617 58.000 0.077 0.000 1.142 196 F CB 0.348 39.355 39.000 0.013 0.000 1.275 196 F HN 0.411 nan 8.300 nan 0.000 0.544 197 E N -0.503 119.689 120.200 -0.012 0.000 2.392 197 E HA 0.236 4.586 4.350 0.001 0.000 0.259 197 E C -0.086 176.455 176.600 -0.099 0.000 1.108 197 E CA -0.338 55.834 56.400 -0.380 0.000 0.916 197 E CB 0.150 29.486 29.700 -0.607 0.000 0.989 197 E HN 0.524 nan 8.360 nan 0.000 0.432 198 T N -1.695 112.812 114.554 -0.078 0.000 2.913 198 T HA 0.484 4.835 4.350 0.001 0.000 0.287 198 T C 1.158 175.830 174.700 -0.047 0.000 1.008 198 T CA -0.346 61.741 62.100 -0.021 0.000 1.067 198 T CB 1.523 70.399 68.868 0.015 0.000 0.996 198 T HN 0.418 nan 8.240 nan 0.000 0.513 199 A N 2.532 125.333 122.820 -0.031 0.000 1.903 199 A HA 0.022 4.342 4.320 0.001 0.000 0.219 199 A C 2.688 180.250 177.584 -0.035 0.000 1.191 199 A CA 2.330 54.344 52.037 -0.037 0.000 0.638 199 A CB -1.633 17.352 19.000 -0.026 0.000 0.823 199 A HN 1.382 nan 8.150 nan 0.000 0.451 200 A N -0.374 122.434 122.820 -0.021 0.000 1.892 200 A HA -0.255 4.066 4.320 0.001 0.000 0.218 200 A C 1.928 179.499 177.584 -0.020 0.000 1.188 200 A CA 1.950 53.979 52.037 -0.014 0.000 0.631 200 A CB -0.657 18.343 19.000 0.000 0.000 0.822 200 A HN 0.682 nan 8.150 nan 0.000 0.447 201 E N -0.585 119.598 120.200 -0.029 0.000 2.106 201 E HA -0.140 4.211 4.350 0.001 0.000 0.192 201 E C 1.894 178.450 176.600 -0.073 0.000 0.984 201 E CA 0.969 57.344 56.400 -0.040 0.000 0.806 201 E CB -0.203 29.463 29.700 -0.057 0.000 0.750 201 E HN 0.535 nan 8.360 nan 0.000 0.458 202 I N 1.017 121.530 120.570 -0.095 0.000 2.226 202 I HA -0.250 3.920 4.170 0.001 0.000 0.245 202 I C 2.325 178.405 176.117 -0.061 0.000 1.100 202 I CA 1.416 62.660 61.300 -0.094 0.000 1.374 202 I CB -0.869 37.077 38.000 -0.091 0.000 1.057 202 I HN 0.088 nan 8.210 nan 0.000 0.413 203 R N -0.106 120.367 120.500 -0.045 0.000 2.105 203 R HA -0.185 4.156 4.340 0.001 0.000 0.239 203 R C 2.281 178.565 176.300 -0.027 0.000 1.135 203 R CA 1.335 57.416 56.100 -0.032 0.000 0.967 203 R CB -0.313 29.973 30.300 -0.023 0.000 0.861 203 R HN 0.314 nan 8.270 nan 0.000 0.442 204 M N 0.215 119.800 119.600 -0.025 0.000 2.213 204 M HA -0.172 4.309 4.480 0.001 0.000 0.263 204 M C 1.710 177.998 176.300 -0.020 0.000 1.062 204 M CA 1.759 57.050 55.300 -0.015 0.000 1.105 204 M CB -0.089 32.508 32.600 -0.004 0.000 1.385 204 M HN 0.200 nan 8.290 nan 0.000 0.417 205 M N -0.394 119.185 119.600 -0.035 0.000 2.254 205 M HA -0.184 4.296 4.480 0.001 0.000 0.265 205 M C 2.013 178.289 176.300 -0.039 0.000 1.066 205 M CA 1.418 56.693 55.300 -0.042 0.000 1.123 205 M CB -0.458 32.099 32.600 -0.072 0.000 1.388 205 M HN 0.355 nan 8.290 nan 0.000 0.425 206 Q N 0.598 120.376 119.800 -0.038 0.000 2.079 206 Q HA -0.088 4.253 4.340 0.001 0.000 0.200 206 Q C 2.050 178.037 176.000 -0.023 0.000 0.974 206 Q CA 1.232 57.017 55.803 -0.031 0.000 0.840 206 Q CB -0.117 28.603 28.738 -0.029 0.000 0.898 206 Q HN 0.559 nan 8.270 nan 0.000 0.430 207 I N 0.164 120.722 120.570 -0.019 0.000 2.286 207 I HA -0.244 3.927 4.170 0.001 0.000 0.248 207 I C 1.897 178.007 176.117 -0.012 0.000 1.115 207 I CA 0.728 62.020 61.300 -0.014 0.000 1.392 207 I CB -0.169 37.825 38.000 -0.011 0.000 1.065 207 I HN 0.182 nan 8.210 nan 0.000 0.418 208 I N 0.871 121.433 120.570 -0.012 0.000 2.756 208 I HA -0.107 4.064 4.170 0.001 0.000 0.262 208 I C 1.520 177.631 176.117 -0.011 0.000 1.225 208 I CA 0.999 62.294 61.300 -0.009 0.000 1.472 208 I CB -0.728 37.269 38.000 -0.005 0.000 1.094 208 I HN 0.417 nan 8.210 nan 0.000 0.454 209 G N -0.253 108.538 108.800 -0.015 0.000 2.173 209 G HA2 -0.089 3.872 3.960 0.001 0.000 0.174 209 G HA3 -0.089 3.872 3.960 0.001 0.000 0.174 209 G C 0.522 175.410 174.900 -0.020 0.000 1.025 209 G CA -0.244 44.846 45.100 -0.016 0.000 0.706 209 G HN 0.729 nan 8.290 nan 0.000 0.499 210 G N -1.064 107.718 108.800 -0.029 0.000 2.437 210 G HA2 0.582 4.543 3.960 0.001 0.000 0.319 210 G HA3 0.582 4.543 3.960 0.001 0.000 0.319 210 G C 0.222 175.097 174.900 -0.042 0.000 1.158 210 G CA 0.148 45.223 45.100 -0.041 0.000 0.899 210 G HN 0.047 nan 8.290 nan 0.000 0.502 211 D N -0.797 119.579 120.400 -0.040 0.000 2.469 211 D HA 0.107 4.747 4.640 0.001 0.000 0.240 211 D C 0.346 176.629 176.300 -0.029 0.000 1.087 211 D CA 0.605 54.589 54.000 -0.027 0.000 0.876 211 D CB 1.461 42.254 40.800 -0.012 0.000 1.160 211 D HN 0.151 nan 8.370 nan 0.000 0.497 212 V N 1.320 121.206 119.914 -0.048 0.000 2.841 212 V HA 0.419 4.540 4.120 0.001 0.000 0.310 212 V C -0.685 175.251 176.094 -0.264 0.000 1.090 212 V CA -0.988 61.282 62.300 -0.050 0.000 0.930 212 V CB 3.093 34.977 31.823 0.101 0.000 1.014 212 V HN -0.141 nan 8.190 nan 0.000 0.425 213 V N 3.203 122.973 119.914 -0.240 0.000 2.604 213 V HA 1.042 5.163 4.120 0.001 0.000 0.305 213 V C 0.088 176.058 176.094 -0.208 0.000 1.043 213 V CA 0.624 62.694 62.300 -0.384 0.000 0.888 213 V CB 1.510 33.214 31.823 -0.199 0.000 0.995 213 V HN 1.166 nan 8.190 nan 0.000 0.429 214 G N 4.410 113.048 108.800 -0.270 0.000 2.682 214 G HA2 0.488 4.449 3.960 0.001 0.000 0.290 214 G HA3 0.488 4.449 3.960 0.001 0.000 0.290 214 G C -0.541 174.626 174.900 0.445 0.000 1.425 214 G CA -0.675 44.631 45.100 0.344 0.000 0.807 214 G HN 0.680 nan 8.290 nan 0.000 0.482 215 M N 1.044 120.942 119.600 0.497 0.000 2.475 215 M HA 0.245 4.726 4.480 0.001 0.000 0.261 215 M C 0.834 177.395 176.300 0.435 0.000 1.177 215 M CA -0.077 55.508 55.300 0.475 0.000 0.979 215 M CB 0.304 33.217 32.600 0.522 0.000 1.482 215 M HN 0.591 nan 8.290 nan 0.000 0.484 216 S N -2.275 113.660 115.700 0.391 0.000 4.205 216 S HA 0.635 5.106 4.470 0.001 0.000 0.268 216 S C 0.963 175.555 174.600 -0.015 0.000 1.082 216 S CA -0.157 58.119 58.200 0.127 0.000 1.431 216 S CB 1.394 64.587 63.200 -0.011 0.000 1.370 216 S HN 0.009 nan 8.310 nan 0.000 0.740 217 V N -0.169 119.648 119.914 -0.162 0.000 0.620 217 V HA -0.377 3.744 4.120 0.001 0.000 0.092 217 V C 2.056 178.029 176.094 -0.202 0.000 1.598 217 V CA 2.089 64.219 62.300 -0.283 0.000 3.316 217 V CB -2.497 28.857 31.823 -0.780 0.000 0.589 217 V HN 0.784 nan 8.190 nan 0.000 0.601 218 V N 1.464 121.255 119.914 -0.206 0.000 2.236 218 V HA -0.304 3.817 4.120 0.001 0.000 0.255 218 V C 0.347 176.348 176.094 -0.155 0.000 1.068 218 V CA 3.493 65.633 62.300 -0.267 0.000 1.044 218 V CB -2.028 29.658 31.823 -0.227 0.000 0.653 218 V HN 0.569 nan 8.190 nan 0.000 0.448 219 P HA -0.166 nan 4.420 nan 0.000 0.214 219 P C 1.584 178.836 177.300 -0.081 0.000 1.163 219 P CA 1.730 64.784 63.100 -0.078 0.000 0.889 219 P CB -0.056 31.601 31.700 -0.071 0.000 0.790 220 E N -0.675 119.467 120.200 -0.097 0.000 2.023 220 E HA -0.147 4.204 4.350 0.001 0.000 0.196 220 E C 2.073 178.634 176.600 -0.065 0.000 1.003 220 E CA 1.213 57.560 56.400 -0.088 0.000 0.809 220 E CB -1.522 28.135 29.700 -0.071 0.000 0.755 220 E HN -0.024 nan 8.360 nan 0.000 0.449 221 V N 1.153 121.024 119.914 -0.073 0.000 2.282 221 V HA -0.285 3.836 4.120 0.001 0.000 0.249 221 V C 2.245 178.341 176.094 0.003 0.000 1.057 221 V CA 1.912 64.165 62.300 -0.077 0.000 1.032 221 V CB -0.537 31.215 31.823 -0.118 0.000 0.645 221 V HN 0.272 nan 8.190 nan 0.000 0.447 222 I N -0.136 120.472 120.570 0.062 0.000 2.286 222 I HA -0.213 3.958 4.170 0.001 0.000 0.248 222 I C 2.519 178.744 176.117 0.180 0.000 1.115 222 I CA 1.525 62.946 61.300 0.202 0.000 1.392 222 I CB -0.427 37.690 38.000 0.196 0.000 1.065 222 I HN 0.259 nan 8.210 nan 0.000 0.418 223 S N 0.757 116.479 115.700 0.036 0.000 2.368 223 S HA -0.117 4.354 4.470 0.001 0.000 0.224 223 S C 2.297 176.866 174.600 -0.051 0.000 1.029 223 S CA 1.222 59.398 58.200 -0.040 0.000 0.988 223 S CB -0.308 62.826 63.200 -0.109 0.000 0.838 223 S HN 0.538 nan 8.310 nan 0.000 0.462 224 A N 2.563 125.361 122.820 -0.037 0.000 1.865 224 A HA -0.145 4.176 4.320 0.001 0.000 0.217 224 A C 2.161 179.723 177.584 -0.035 0.000 1.191 224 A CA 1.271 53.286 52.037 -0.037 0.000 0.623 224 A CB -0.471 18.509 19.000 -0.032 0.000 0.826 224 A HN 0.252 nan 8.150 nan 0.000 0.444 225 R N -0.594 119.918 120.500 0.019 0.000 2.105 225 R HA -0.150 4.191 4.340 0.001 0.000 0.239 225 R C 2.139 178.409 176.300 -0.051 0.000 1.135 225 R CA 1.602 57.745 56.100 0.072 0.000 0.967 225 R CB -1.442 29.001 30.300 0.238 0.000 0.861 225 R HN 0.885 nan 8.270 nan 0.000 0.442 226 H N 0.597 119.411 119.070 -0.427 0.000 2.319 226 H HA -0.129 4.428 4.556 0.002 0.000 0.299 226 H C 1.235 176.289 175.328 -0.457 0.000 1.092 226 H CA 1.993 57.433 56.048 -1.013 0.000 1.302 226 H CB 0.177 29.238 29.762 -1.167 0.000 1.373 226 H HN 0.354 nan 8.280 nan 0.000 0.497 227 C N 0.888 119.932 119.300 -0.427 0.000 2.559 227 C HA 0.224 4.685 4.460 0.001 0.000 0.300 227 C C 0.329 175.219 174.990 -0.166 0.000 1.288 227 C CA 0.077 58.908 59.018 -0.311 0.000 1.699 227 C CB -1.623 26.045 27.740 -0.119 0.000 1.819 227 C HN 0.654 nan 8.230 nan 0.000 0.600 228 D N 0.153 120.461 120.400 -0.153 0.000 2.828 228 D HA -0.192 4.449 4.640 0.001 0.000 0.241 228 D C -0.566 175.716 176.300 -0.030 0.000 1.142 228 D CA 0.625 54.583 54.000 -0.070 0.000 0.755 228 D CB -1.082 39.677 40.800 -0.068 0.000 1.014 228 D HN 0.772 nan 8.370 nan 0.000 0.420 229 L N 1.918 123.129 121.223 -0.020 0.000 2.372 229 L HA 0.363 4.704 4.340 0.001 0.000 0.273 229 L C 0.241 177.114 176.870 0.005 0.000 0.989 229 L CA -0.976 53.866 54.840 0.004 0.000 0.841 229 L CB 0.827 42.894 42.059 0.012 0.000 1.225 229 L HN 0.020 nan 8.230 nan 0.000 0.414 230 K N 2.901 123.322 120.400 0.035 0.000 2.527 230 K HA 0.182 4.503 4.320 0.001 0.000 0.278 230 K C -0.722 175.883 176.600 0.009 0.000 0.981 230 K CA 0.015 56.338 56.287 0.059 0.000 1.009 230 K CB 1.177 33.785 32.500 0.180 0.000 0.895 230 K HN 0.339 nan 8.250 nan 0.000 0.493 231 V N 3.193 123.086 119.914 -0.035 0.000 2.715 231 V HA 0.417 4.538 4.120 0.001 0.000 0.310 231 V C -0.517 175.498 176.094 -0.131 0.000 1.054 231 V CA -0.835 61.386 62.300 -0.132 0.000 0.928 231 V CB 2.134 33.804 31.823 -0.256 0.000 1.007 231 V HN 0.436 nan 8.190 nan 0.000 0.437 232 V N 2.977 122.746 119.914 -0.242 0.000 2.612 232 V HA 0.857 4.978 4.120 0.001 0.000 0.301 232 V C -0.301 175.541 176.094 -0.421 0.000 1.059 232 V CA -0.267 61.813 62.300 -0.366 0.000 0.886 232 V CB 1.854 33.250 31.823 -0.711 0.000 1.007 232 V HN 1.064 nan 8.190 nan 0.000 0.426 233 A N 4.686 127.391 122.820 -0.190 0.000 2.414 233 A HA 0.957 5.278 4.320 0.001 0.000 0.306 233 A C -1.448 176.093 177.584 -0.072 0.000 1.054 233 A CA -0.592 51.389 52.037 -0.094 0.000 0.724 233 A CB 2.173 21.244 19.000 0.118 0.000 1.267 233 A HN 0.735 nan 8.150 nan 0.000 0.418 234 V N 1.652 121.605 119.914 0.064 0.000 2.525 234 V HA 0.506 4.627 4.120 0.001 0.000 0.299 234 V C 0.022 176.246 176.094 0.217 0.000 1.034 234 V CA -0.469 61.897 62.300 0.110 0.000 0.863 234 V CB 1.912 33.830 31.823 0.158 0.000 0.999 234 V HN 0.913 nan 8.190 nan 0.000 0.423 235 S N 2.921 118.693 115.700 0.120 0.000 2.578 235 S HA 0.781 5.252 4.470 0.001 0.000 0.283 235 S C 0.140 174.822 174.600 0.135 0.000 1.195 235 S CA -0.375 57.938 58.200 0.189 0.000 1.050 235 S CB 1.715 65.038 63.200 0.205 0.000 1.012 235 S HN 1.042 nan 8.310 nan 0.000 0.511 236 A N 3.460 126.421 122.820 0.235 0.000 2.273 236 A HA 0.521 4.842 4.320 0.001 0.000 0.320 236 A C -0.017 177.653 177.584 0.142 0.000 1.358 236 A CA -0.645 51.496 52.037 0.174 0.000 0.910 236 A CB -0.064 19.141 19.000 0.342 0.000 1.159 236 A HN 0.703 nan 8.150 nan 0.000 0.526 237 I N 3.125 123.744 120.570 0.082 0.000 2.683 237 I HA 0.032 4.203 4.170 0.001 0.000 0.286 237 I C 1.474 177.633 176.117 0.070 0.000 1.175 237 I CA 0.990 62.337 61.300 0.077 0.000 1.429 237 I CB 0.506 38.532 38.000 0.043 0.000 1.371 237 I HN 0.771 nan 8.210 nan 0.000 0.569 238 T N 1.926 116.526 114.554 0.077 0.000 3.091 238 T HA 0.216 4.567 4.350 0.001 0.000 0.277 238 T C 0.184 174.900 174.700 0.026 0.000 0.996 238 T CA -0.423 61.713 62.100 0.060 0.000 0.897 238 T CB -0.015 68.907 68.868 0.090 0.000 1.109 238 T HN 0.786 nan 8.240 nan 0.000 0.534 239 N N -0.178 118.532 118.700 0.016 0.000 4.397 239 N HA 0.072 4.813 4.740 0.001 0.000 0.215 239 N C -1.524 173.976 175.510 -0.017 0.000 1.272 239 N CA -0.732 52.309 53.050 -0.014 0.000 0.813 239 N CB 0.254 38.715 38.487 -0.044 0.000 1.493 239 N HN -0.074 nan 8.380 nan 0.000 0.466 240 M N 1.029 120.609 119.600 -0.032 0.000 2.255 240 M HA 0.496 4.977 4.480 0.001 0.000 0.336 240 M C 1.120 177.391 176.300 -0.050 0.000 1.135 240 M CA -0.284 54.996 55.300 -0.033 0.000 1.145 240 M CB 0.530 33.110 32.600 -0.034 0.000 1.473 240 M HN 0.788 nan 8.290 nan 0.000 0.462 241 A N 1.600 124.391 122.820 -0.048 0.000 2.429 241 A HA 0.124 4.444 4.320 0.001 0.000 0.242 241 A C 0.231 177.771 177.584 -0.074 0.000 1.088 241 A CA -0.249 51.750 52.037 -0.063 0.000 0.784 241 A CB -0.112 18.848 19.000 -0.067 0.000 1.038 241 A HN 0.770 nan 8.150 nan 0.000 0.501 242 E N 0.032 120.180 120.200 -0.087 0.000 2.558 242 E HA 0.331 4.682 4.350 0.001 0.000 0.255 242 E C 1.167 177.730 176.600 -0.062 0.000 0.968 242 E CA 1.710 58.062 56.400 -0.081 0.000 0.939 242 E CB -0.325 29.331 29.700 -0.073 0.000 0.921 242 E HN 1.687 nan 8.360 nan 0.000 0.477 243 G N 3.655 112.423 108.800 -0.053 0.000 2.175 243 G HA2 -0.246 3.715 3.960 0.001 0.000 0.244 243 G HA3 -0.246 3.715 3.960 0.001 0.000 0.244 243 G C 0.614 175.492 174.900 -0.036 0.000 0.982 243 G CA 0.302 45.378 45.100 -0.040 0.000 0.641 243 G HN 0.494 nan 8.290 nan 0.000 0.527 244 L N 0.907 122.106 121.223 -0.039 0.000 2.640 244 L HA 0.431 4.771 4.340 0.001 0.000 0.230 244 L C 1.371 178.223 176.870 -0.030 0.000 1.123 244 L CA 0.738 55.558 54.840 -0.033 0.000 0.900 244 L CB 0.020 42.059 42.059 -0.034 0.000 1.146 244 L HN 0.521 nan 8.230 nan 0.000 0.484 245 S N -2.051 113.628 115.700 -0.034 0.000 3.070 245 S HA 0.249 4.720 4.470 0.001 0.000 0.320 245 S C -0.345 174.237 174.600 -0.031 0.000 1.215 245 S CA -0.285 57.897 58.200 -0.031 0.000 0.956 245 S CB 1.080 64.260 63.200 -0.033 0.000 1.337 245 S HN 0.151 nan 8.310 nan 0.000 0.639 246 D N -0.214 120.167 120.400 -0.030 0.000 2.474 246 D HA 0.196 4.837 4.640 0.001 0.000 0.213 246 D C 0.190 176.469 176.300 -0.035 0.000 1.120 246 D CA 0.087 54.070 54.000 -0.029 0.000 0.836 246 D CB 0.146 40.933 40.800 -0.022 0.000 1.019 246 D HN 0.271 nan 8.370 nan 0.000 0.507 247 V N 1.520 121.409 119.914 -0.042 0.000 2.637 247 V HA 0.041 4.162 4.120 0.001 0.000 0.296 247 V C 0.610 176.663 176.094 -0.068 0.000 1.046 247 V CA -0.356 61.913 62.300 -0.050 0.000 1.066 247 V CB 1.414 33.206 31.823 -0.053 0.000 0.968 247 V HN 0.037 nan 8.190 nan 0.000 0.483 248 K N 4.440 124.799 120.400 -0.067 0.000 2.174 248 K HA 0.472 4.793 4.320 0.001 0.000 0.275 248 K C -0.865 175.657 176.600 -0.130 0.000 1.015 248 K CA -0.575 55.663 56.287 -0.081 0.000 0.933 248 K CB 0.687 33.155 32.500 -0.052 0.000 1.025 248 K HN 0.560 nan 8.250 nan 0.000 0.463 249 L N 3.587 124.687 121.223 -0.206 0.000 2.292 249 L HA 0.315 4.656 4.340 0.001 0.000 0.284 249 L C -0.144 176.542 176.870 -0.307 0.000 1.065 249 L CA -0.372 54.230 54.840 -0.398 0.000 0.806 249 L CB 1.409 43.004 42.059 -0.774 0.000 1.175 249 L HN 0.821 nan 8.230 nan 0.000 0.431 250 S N -0.643 114.940 115.700 -0.195 0.000 2.596 250 S HA 0.212 4.683 4.470 0.001 0.000 0.270 250 S C 0.339 175.078 174.600 0.230 0.000 1.155 250 S CA -0.811 57.440 58.200 0.085 0.000 0.827 250 S CB 1.486 64.721 63.200 0.058 0.000 1.130 250 S HN 0.727 nan 8.310 nan 0.000 0.467 251 H N 0.614 119.817 119.070 0.223 0.000 2.428 251 H HA 0.026 4.582 4.556 0.001 0.000 0.296 251 H C 2.018 177.415 175.328 0.114 0.000 1.062 251 H CA 1.249 57.420 56.048 0.207 0.000 1.350 251 H CB -0.143 29.713 29.762 0.157 0.000 1.403 251 H HN 0.780 nan 8.280 nan 0.000 0.533 252 A N 0.605 123.446 122.820 0.035 0.000 1.933 252 A HA -0.210 4.111 4.320 0.001 0.000 0.218 252 A C 2.287 179.842 177.584 -0.048 0.000 1.175 252 A CA 1.632 53.629 52.037 -0.067 0.000 0.628 252 A CB -0.472 18.509 19.000 -0.030 0.000 0.814 252 A HN 0.452 nan 8.150 nan 0.000 0.444 253 Q N -0.578 119.217 119.800 -0.008 0.000 2.079 253 Q HA -0.092 4.248 4.340 0.001 0.000 0.200 253 Q C 2.068 178.069 176.000 0.002 0.000 0.974 253 Q CA 2.252 58.046 55.803 -0.015 0.000 0.840 253 Q CB -0.518 28.198 28.738 -0.036 0.000 0.898 253 Q HN 0.610 nan 8.270 nan 0.000 0.430 254 T N 0.765 115.346 114.554 0.045 0.000 2.643 254 T HA -0.134 4.217 4.350 0.001 0.000 0.264 254 T C 1.703 176.433 174.700 0.049 0.000 1.045 254 T CA 1.493 63.651 62.100 0.098 0.000 1.155 254 T CB -0.391 68.629 68.868 0.254 0.000 0.863 254 T HN 0.227 nan 8.240 nan 0.000 0.420 255 L N 0.799 121.998 121.223 -0.040 0.000 2.042 255 L HA -0.160 4.180 4.340 0.001 0.000 0.210 255 L C 3.060 179.913 176.870 -0.029 0.000 1.076 255 L CA 1.407 56.210 54.840 -0.061 0.000 0.749 255 L CB -0.777 41.175 42.059 -0.178 0.000 0.893 255 L HN 0.268 nan 8.230 nan 0.000 0.432 256 A N 0.082 122.881 122.820 -0.035 0.000 1.855 256 A HA -0.082 4.239 4.320 0.001 0.000 0.215 256 A C 2.416 179.997 177.584 -0.004 0.000 1.191 256 A CA 1.505 53.528 52.037 -0.023 0.000 0.613 256 A CB -0.735 18.249 19.000 -0.028 0.000 0.829 256 A HN 0.377 nan 8.150 nan 0.000 0.442 257 A N -0.665 122.158 122.820 0.005 0.000 2.248 257 A HA 0.372 4.693 4.320 0.001 0.000 0.210 257 A C 1.904 179.508 177.584 0.033 0.000 1.174 257 A CA 1.286 53.331 52.037 0.015 0.000 0.750 257 A CB -0.637 18.372 19.000 0.015 0.000 0.780 257 A HN 1.001 nan 8.150 nan 0.000 0.478 258 A N -0.898 121.947 122.820 0.043 0.000 2.307 258 A HA 0.281 4.601 4.320 0.001 0.000 0.218 258 A C 1.533 179.148 177.584 0.050 0.000 1.228 258 A CA 0.975 53.053 52.037 0.067 0.000 0.857 258 A CB -0.136 18.915 19.000 0.084 0.000 0.897 258 A HN 0.401 nan 8.150 nan 0.000 0.495 259 E N -0.391 119.825 120.200 0.026 0.000 2.415 259 E HA 0.162 4.513 4.350 0.001 0.000 0.197 259 E C 1.540 178.145 176.600 0.008 0.000 1.007 259 E CA 0.287 56.695 56.400 0.013 0.000 0.890 259 E CB -0.211 29.490 29.700 0.001 0.000 0.891 259 E HN 0.603 nan 8.360 nan 0.000 0.496 260 L N 0.076 121.303 121.223 0.007 0.000 2.109 260 L HA -0.040 4.301 4.340 0.001 0.000 0.207 260 L C 1.999 178.857 176.870 -0.020 0.000 1.086 260 L CA 1.416 56.252 54.840 -0.006 0.000 0.760 260 L CB -0.193 41.861 42.059 -0.007 0.000 0.910 260 L HN 0.140 nan 8.230 nan 0.000 0.437 261 S N -1.443 114.253 115.700 -0.007 0.000 2.540 261 S HA -0.009 4.462 4.470 0.001 0.000 0.218 261 S C 1.717 176.335 174.600 0.030 0.000 0.977 261 S CA -0.251 57.927 58.200 -0.036 0.000 0.918 261 S CB 0.071 63.250 63.200 -0.035 0.000 0.806 261 S HN 0.270 nan 8.310 nan 0.000 0.496 262 K N 1.425 121.861 120.400 0.059 0.000 2.074 262 K HA -0.252 4.069 4.320 0.001 0.000 0.209 262 K C 2.278 178.915 176.600 0.062 0.000 1.048 262 K CA 1.829 58.163 56.287 0.079 0.000 0.926 262 K CB -0.224 32.292 32.500 0.028 0.000 0.713 262 K HN 0.329 nan 8.250 nan 0.000 0.444 263 Q N 0.976 120.785 119.800 0.016 0.000 2.046 263 Q HA -0.093 4.248 4.340 0.001 0.000 0.200 263 Q C 1.723 177.726 176.000 0.005 0.000 0.975 263 Q CA 1.809 57.619 55.803 0.012 0.000 0.836 263 Q CB -0.169 28.569 28.738 0.001 0.000 0.896 263 Q HN 0.372 nan 8.270 nan 0.000 0.428 264 N N -0.500 118.137 118.700 -0.104 0.000 2.166 264 N HA -0.141 4.600 4.740 0.001 0.000 0.186 264 N C 1.396 176.830 175.510 -0.126 0.000 1.019 264 N CA 0.876 53.740 53.050 -0.310 0.000 0.856 264 N CB -0.407 37.536 38.487 -0.906 0.000 0.993 264 N HN 0.213 nan 8.380 nan 0.000 0.426 265 F N 1.955 121.814 119.950 -0.153 0.000 2.102 265 F HA -0.018 4.510 4.527 0.001 0.000 0.298 265 F C 2.226 178.027 175.800 0.002 0.000 1.105 265 F CA 0.743 58.719 58.000 -0.040 0.000 1.239 265 F CB -0.589 38.393 39.000 -0.031 0.000 0.991 265 F HN -0.064 nan 8.300 nan 0.000 0.474 266 I N -0.214 120.490 120.570 0.223 0.000 2.286 266 I HA -0.359 3.812 4.170 0.001 0.000 0.248 266 I C 1.939 178.133 176.117 0.128 0.000 1.115 266 I CA 1.659 63.014 61.300 0.092 0.000 1.392 266 I CB -0.652 37.361 38.000 0.020 0.000 1.065 266 I HN 0.227 nan 8.210 nan 0.000 0.418 267 N N 0.544 119.346 118.700 0.170 0.000 2.171 267 N HA -0.169 4.571 4.740 0.001 0.000 0.184 267 N C 1.858 177.533 175.510 0.275 0.000 1.021 267 N CA 0.648 53.820 53.050 0.204 0.000 0.854 267 N CB -0.028 38.601 38.487 0.238 0.000 0.994 267 N HN 0.152 nan 8.380 nan 0.000 0.426 268 L N 1.533 122.981 121.223 0.376 0.000 2.017 268 L HA -0.087 4.254 4.340 0.001 0.000 0.208 268 L C 1.780 178.873 176.870 0.371 0.000 1.073 268 L CA 1.473 56.566 54.840 0.423 0.000 0.745 268 L CB -0.422 41.932 42.059 0.492 0.000 0.894 268 L HN 0.182 nan 8.230 nan 0.000 0.432 269 I N -1.548 119.209 120.570 0.311 0.000 2.133 269 I HA -0.355 3.816 4.170 0.001 0.000 0.238 269 I C 2.526 178.774 176.117 0.218 0.000 1.074 269 I CA 1.491 62.905 61.300 0.191 0.000 1.342 269 I CB -0.672 37.285 38.000 -0.071 0.000 1.053 269 I HN 0.320 nan 8.210 nan 0.000 0.404 270 C N 1.218 120.593 119.300 0.125 0.000 2.409 270 C HA -0.121 4.339 4.460 0.001 0.000 0.284 270 C C 2.822 177.897 174.990 0.142 0.000 1.354 270 C CA 1.173 60.251 59.018 0.100 0.000 1.787 270 C CB -1.749 26.024 27.740 0.055 0.000 1.900 270 C HN 0.715 nan 8.230 nan 0.000 0.520 271 G N -1.076 107.840 108.800 0.194 0.000 2.408 271 G HA2 -0.141 3.820 3.960 0.001 0.000 0.213 271 G HA3 -0.141 3.820 3.960 0.001 0.000 0.213 271 G C 1.333 176.366 174.900 0.221 0.000 1.177 271 G CA 0.507 45.715 45.100 0.180 0.000 0.802 271 G HN 0.459 nan 8.290 nan 0.000 0.533 272 F N 1.136 121.183 119.950 0.162 0.000 2.069 272 F HA -0.072 4.456 4.527 0.001 0.000 0.298 272 F C 2.339 178.234 175.800 0.158 0.000 1.113 272 F CA 1.072 59.186 58.000 0.189 0.000 1.214 272 F CB -0.386 38.801 39.000 0.311 0.000 0.978 272 F HN 0.045 nan 8.300 nan 0.000 0.474 273 L N 1.023 122.363 121.223 0.195 0.000 2.043 273 L HA -0.232 4.109 4.340 0.001 0.000 0.212 273 L C 2.692 179.548 176.870 -0.023 0.000 1.075 273 L CA 2.121 56.996 54.840 0.059 0.000 0.752 273 L CB -1.211 40.949 42.059 0.168 0.000 0.891 273 L HN 0.245 nan 8.230 nan 0.000 0.432 274 R N -0.455 120.058 120.500 0.021 0.000 2.120 274 R HA -0.165 4.175 4.340 0.001 0.000 0.234 274 R C 2.131 178.416 176.300 -0.024 0.000 1.123 274 R CA 1.391 57.496 56.100 0.009 0.000 0.975 274 R CB -0.041 30.279 30.300 0.034 0.000 0.866 274 R HN 0.306 nan 8.270 nan 0.000 0.446 275 K N 0.069 120.435 120.400 -0.056 0.000 2.228 275 K HA -0.021 4.300 4.320 0.001 0.000 0.202 275 K C 1.932 178.468 176.600 -0.108 0.000 1.051 275 K CA 0.880 57.128 56.287 -0.065 0.000 0.960 275 K CB 0.062 32.538 32.500 -0.041 0.000 0.743 275 K HN 0.283 nan 8.250 nan 0.000 0.458 276 I N 0.717 121.162 120.570 -0.207 0.000 3.030 276 I HA -0.002 4.169 4.170 0.001 0.000 0.270 276 I C 0.858 176.928 176.117 -0.079 0.000 1.211 276 I CA -0.052 61.139 61.300 -0.181 0.000 1.479 276 I CB 0.071 37.850 38.000 -0.369 0.000 1.105 276 I HN -0.024 nan 8.210 nan 0.000 0.447 277 A N 0.000 122.785 122.820 -0.059 0.000 2.254 277 A HA 0.000 4.321 4.320 0.001 0.000 0.244 277 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 277 A CB 0.000 19.000 19.000 0.000 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486