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 2q4a_1_B DATA FIRST_RESID 2 DATA SEQUENCE AELLLVETPI PQQKHYESKP FPAVISPPSA SIPIPALSLP LFTQTIKTQK DATA SEQUENCE HYLDSLLHES GAVLFRGFPV NSADDFNDVV EAFGFDELPY XXXXXXXTSV DATA SEQUENCE VGRVFTANES PPDQKIPFHH EMAQVREFPS KLFFYCEIEP KCGGETPIVL DATA SEQUENCE SHVVYERMKD KHPEFVQRLE EHGLLYVRVL GEDDDPSSPI GRGWKSTFLT DATA SEQUENCE HDKNLAEQRA VDLGMKLEWT EDGGAKTVMG PIPAIKYDES RNRKVWFNSM DATA SEQUENCE VAAYTGWEDK RNDPRKAVTF GDGKPLPADI VHDCLRILEE ECVAVPWQRG DATA SEQUENCE DVLLIDNWAV LHSRRPFDPP RRVLASLCK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.030 0.000 1.274 2 A CA 0.000 52.052 52.037 0.024 0.000 0.836 2 A CB 0.000 19.016 19.000 0.027 0.000 0.831 3 E N 0.539 120.761 120.200 0.036 0.000 2.263 3 E HA 0.695 5.032 4.350 -0.022 0.000 0.264 3 E C -1.352 175.288 176.600 0.066 0.000 0.923 3 E CA -1.011 55.415 56.400 0.044 0.000 0.802 3 E CB 2.641 32.361 29.700 0.033 0.000 1.228 3 E HN 0.567 nan 8.360 nan 0.000 0.417 4 L N 2.024 123.300 121.223 0.088 0.000 2.386 4 L HA 0.423 4.750 4.340 -0.022 0.000 0.271 4 L C -1.689 175.266 176.870 0.142 0.000 0.993 4 L CA -0.475 54.444 54.840 0.132 0.000 0.819 4 L CB 1.386 43.562 42.059 0.195 0.000 1.294 4 L HN 0.487 nan 8.230 nan 0.000 0.414 5 L N 5.752 127.060 121.223 0.142 0.000 2.276 5 L HA 0.401 4.728 4.340 -0.022 0.000 0.286 5 L C -0.611 176.394 176.870 0.226 0.000 1.061 5 L CA -0.439 54.484 54.840 0.139 0.000 0.807 5 L CB 1.108 43.223 42.059 0.093 0.000 1.177 5 L HN 0.537 nan 8.230 nan 0.000 0.429 6 L N 5.193 126.572 121.223 0.260 0.000 2.259 6 L HA 0.350 4.677 4.340 -0.022 0.000 0.288 6 L C -0.451 176.612 176.870 0.322 0.000 1.051 6 L CA -0.563 54.518 54.840 0.401 0.000 0.824 6 L CB 1.275 43.643 42.059 0.514 0.000 1.206 6 L HN 0.303 nan 8.230 nan 0.000 0.429 7 V N 3.179 123.256 119.914 0.270 0.000 2.370 7 V HA 0.178 4.285 4.120 -0.022 0.000 0.279 7 V C 0.398 176.609 176.094 0.196 0.000 1.029 7 V CA -0.797 61.618 62.300 0.193 0.000 0.870 7 V CB 1.382 33.276 31.823 0.118 0.000 0.984 7 V HN 0.673 nan 8.190 nan 0.000 0.451 8 E N 2.825 123.145 120.200 0.201 0.000 2.376 8 E HA 0.310 4.647 4.350 -0.022 0.000 0.266 8 E C -0.241 176.426 176.600 0.111 0.000 1.009 8 E CA 0.229 56.729 56.400 0.166 0.000 0.902 8 E CB 0.720 30.531 29.700 0.185 0.000 0.972 8 E HN 0.731 nan 8.360 nan 0.000 0.439 9 T N 3.912 118.516 114.554 0.083 0.000 2.906 9 T HA 0.486 4.823 4.350 -0.022 0.000 0.295 9 T C -2.533 172.194 174.700 0.044 0.000 1.075 9 T CA -1.524 60.610 62.100 0.057 0.000 1.005 9 T CB 1.892 70.784 68.868 0.039 0.000 1.136 9 T HN 0.248 nan 8.240 nan 0.000 0.498 10 P HA 0.693 nan 4.420 nan 0.000 0.296 10 P C -1.100 176.206 177.300 0.010 0.000 1.310 10 P CA -0.855 62.270 63.100 0.041 0.000 0.900 10 P CB 0.801 32.538 31.700 0.063 0.000 1.111 11 I N -1.529 119.035 120.570 -0.010 0.000 2.865 11 I HA 0.558 4.715 4.170 -0.022 0.000 0.302 11 I C -2.156 173.945 176.117 -0.028 0.000 1.140 11 I CA -3.063 58.220 61.300 -0.028 0.000 1.021 11 I CB 2.487 40.453 38.000 -0.056 0.000 1.233 11 I HN 0.062 nan 8.210 nan 0.000 0.427 12 P HA -0.162 nan 4.420 nan 0.000 0.216 12 P C 0.988 178.267 177.300 -0.034 0.000 1.150 12 P CA 1.561 64.649 63.100 -0.021 0.000 0.843 12 P CB 0.109 31.797 31.700 -0.021 0.000 0.787 13 Q N -0.508 119.257 119.800 -0.059 0.000 2.369 13 Q HA -0.076 4.251 4.340 -0.022 0.000 0.206 13 Q C 1.094 177.039 176.000 -0.092 0.000 0.963 13 Q CA 0.528 56.288 55.803 -0.073 0.000 0.894 13 Q CB -0.715 27.965 28.738 -0.096 0.000 0.965 13 Q HN 0.552 nan 8.270 nan 0.000 0.475 14 Q N 0.474 120.207 119.800 -0.113 0.000 2.394 14 Q HA 0.189 4.516 4.340 -0.022 0.000 0.248 14 Q C -0.517 175.395 176.000 -0.147 0.000 0.992 14 Q CA 0.021 55.727 55.803 -0.162 0.000 0.888 14 Q CB 0.866 29.482 28.738 -0.203 0.000 1.257 14 Q HN -0.092 nan 8.270 nan 0.000 0.462 15 K N 0.749 121.066 120.400 -0.139 0.000 2.303 15 K HA 0.503 4.810 4.320 -0.022 0.000 0.233 15 K C -1.181 175.196 176.600 -0.370 0.000 1.046 15 K CA -0.948 55.248 56.287 -0.152 0.000 0.895 15 K CB 1.320 33.800 32.500 -0.034 0.000 1.220 15 K HN 0.632 nan 8.250 nan 0.000 0.470 16 H N -0.600 118.350 119.070 -0.200 0.000 2.856 16 H HA 0.366 4.909 4.556 -0.022 0.000 0.355 16 H C -1.664 173.479 175.328 -0.308 0.000 1.079 16 H CA -0.491 55.503 56.048 -0.089 0.000 1.240 16 H CB 1.097 30.832 29.762 -0.045 0.000 1.701 16 H HN 0.358 nan 8.280 nan 0.000 0.527 17 Y N 0.463 120.866 120.300 0.172 0.000 2.457 17 Y HA 0.154 4.691 4.550 -0.022 0.000 0.343 17 Y C 0.072 176.043 175.900 0.120 0.000 0.994 17 Y CA -1.266 56.904 58.100 0.115 0.000 1.031 17 Y CB 1.747 40.254 38.460 0.078 0.000 1.246 17 Y HN 0.818 nan 8.280 nan 0.000 0.449 18 E N 0.405 120.747 120.200 0.236 0.000 2.365 18 E HA -0.365 3.972 4.350 -0.022 0.000 0.237 18 E C 0.139 176.826 176.600 0.145 0.000 1.238 18 E CA 0.921 57.417 56.400 0.160 0.000 0.718 18 E CB -2.010 27.776 29.700 0.145 0.000 1.218 18 E HN 0.762 nan 8.360 nan 0.000 0.387 19 S N -2.284 113.502 115.700 0.144 0.000 2.929 19 S HA -0.187 4.270 4.470 -0.022 0.000 0.271 19 S C 0.283 175.009 174.600 0.210 0.000 1.295 19 S CA 1.729 60.004 58.200 0.125 0.000 1.277 19 S CB -0.547 62.701 63.200 0.079 0.000 1.557 19 S HN 0.467 nan 8.310 nan 0.000 0.666 20 K N 2.026 122.578 120.400 0.253 0.000 2.156 20 K HA 0.454 4.761 4.320 -0.022 0.000 0.271 20 K C -2.464 174.322 176.600 0.311 0.000 0.995 20 K CA -2.203 54.243 56.287 0.264 0.000 0.890 20 K CB 0.608 33.230 32.500 0.203 0.000 1.073 20 K HN 0.189 nan 8.250 nan 0.000 0.454 21 P HA 0.209 nan 4.420 nan 0.000 0.278 21 P C -0.925 176.445 177.300 0.117 0.000 1.238 21 P CA -0.334 62.751 63.100 -0.026 0.000 0.794 21 P CB 0.524 32.226 31.700 0.003 0.000 0.955 22 F N 4.944 124.828 119.950 -0.110 0.000 2.612 22 F HA 0.454 4.967 4.527 -0.022 0.000 0.332 22 F C -2.742 173.029 175.800 -0.048 0.000 1.167 22 F CA -2.884 55.113 58.000 -0.005 0.000 0.970 22 F CB 2.016 41.101 39.000 0.142 0.000 1.234 22 F HN 0.128 nan 8.300 nan 0.000 0.453 23 P HA 0.384 nan 4.420 nan 0.000 0.282 23 P C -1.005 176.187 177.300 -0.179 0.000 1.259 23 P CA -0.414 62.422 63.100 -0.441 0.000 0.826 23 P CB 1.620 33.019 31.700 -0.500 0.000 1.064 24 A N 1.848 124.625 122.820 -0.072 0.000 2.445 24 A HA 0.407 4.714 4.320 -0.022 0.000 0.242 24 A C -0.100 177.417 177.584 -0.112 0.000 1.075 24 A CA -0.053 51.953 52.037 -0.052 0.000 0.777 24 A CB -0.225 18.762 19.000 -0.022 0.000 1.013 24 A HN 0.370 nan 8.150 nan 0.000 0.493 25 V N 4.061 123.932 119.914 -0.073 0.000 2.531 25 V HA 0.370 4.477 4.120 -0.022 0.000 0.301 25 V C -0.436 175.652 176.094 -0.010 0.000 1.034 25 V CA -0.523 61.729 62.300 -0.079 0.000 0.865 25 V CB 1.485 33.273 31.823 -0.059 0.000 0.995 25 V HN 0.746 nan 8.190 nan 0.000 0.424 26 I N 3.192 123.756 120.570 -0.010 0.000 2.441 26 I HA 0.680 4.837 4.170 -0.022 0.000 0.295 26 I C 0.129 176.430 176.117 0.307 0.000 0.994 26 I CA 0.271 61.675 61.300 0.173 0.000 1.144 26 I CB 2.158 40.307 38.000 0.249 0.000 1.314 26 I HN 0.675 nan 8.210 nan 0.000 0.445 27 S N 6.636 122.486 115.700 0.250 0.000 2.618 27 S HA 0.584 5.041 4.470 -0.022 0.000 0.277 27 S C -2.751 171.870 174.600 0.034 0.000 1.138 27 S CA -0.954 57.271 58.200 0.041 0.000 0.844 27 S CB 2.926 66.095 63.200 -0.052 0.000 1.127 27 S HN 0.396 nan 8.310 nan 0.000 0.474 28 P HA 0.330 nan 4.420 nan 0.000 0.293 28 P C -2.555 174.716 177.300 -0.049 0.000 1.300 28 P CA -1.428 61.630 63.100 -0.071 0.000 0.792 28 P CB 0.008 31.573 31.700 -0.225 0.000 0.925 29 P HA -0.076 nan 4.420 nan 0.000 0.272 29 P C 0.705 177.999 177.300 -0.009 0.000 1.225 29 P CA 0.178 63.285 63.100 0.012 0.000 0.800 29 P CB 0.486 32.205 31.700 0.032 0.000 0.894 30 S N 0.181 115.878 115.700 -0.005 0.000 2.311 30 S HA 0.105 4.562 4.470 -0.022 0.000 0.209 30 S C 1.093 175.691 174.600 -0.003 0.000 1.029 30 S CA 1.062 59.256 58.200 -0.009 0.000 0.968 30 S CB -0.516 62.681 63.200 -0.006 0.000 0.946 30 S HN 0.780 nan 8.310 nan 0.000 0.450 31 A N 1.554 124.376 122.820 0.003 0.000 2.511 31 A HA 0.680 4.987 4.320 -0.022 0.000 0.340 31 A C -0.097 177.493 177.584 0.011 0.000 1.396 31 A CA -0.369 51.672 52.037 0.006 0.000 0.887 31 A CB 0.626 19.630 19.000 0.005 0.000 1.145 31 A HN 0.227 nan 8.150 nan 0.000 0.497 32 S N 1.032 116.741 115.700 0.014 0.000 2.646 32 S HA 0.706 5.163 4.470 -0.022 0.000 0.276 32 S C -0.423 174.187 174.600 0.018 0.000 1.222 32 S CA -0.300 57.912 58.200 0.020 0.000 1.014 32 S CB 0.283 63.500 63.200 0.028 0.000 0.991 32 S HN 0.474 nan 8.310 nan 0.000 0.533 33 I N 4.743 125.323 120.570 0.018 0.000 2.420 33 I HA 0.354 4.511 4.170 -0.022 0.000 0.282 33 I C -1.538 174.589 176.117 0.017 0.000 1.019 33 I CA -1.433 59.876 61.300 0.015 0.000 1.130 33 I CB 1.102 39.109 38.000 0.013 0.000 1.262 33 I HN 0.518 nan 8.210 nan 0.000 0.454 34 P HA 0.355 nan 4.420 nan 0.000 0.277 34 P C -0.436 176.876 177.300 0.019 0.000 1.276 34 P CA -0.444 62.666 63.100 0.016 0.000 0.788 34 P CB 1.078 32.788 31.700 0.016 0.000 1.114 35 I N 2.360 122.940 120.570 0.017 0.000 2.363 35 I HA 0.145 4.302 4.170 -0.022 0.000 0.292 35 I C -1.550 174.580 176.117 0.022 0.000 1.075 35 I CA -1.865 59.446 61.300 0.018 0.000 1.333 35 I CB -0.088 37.920 38.000 0.012 0.000 1.415 35 I HN 0.313 nan 8.210 nan 0.000 0.502 36 P HA 0.262 nan 4.420 nan 0.000 0.278 36 P C -0.571 176.749 177.300 0.034 0.000 1.238 36 P CA -0.576 62.547 63.100 0.038 0.000 0.794 36 P CB 1.473 33.205 31.700 0.055 0.000 0.955 37 A N 4.568 127.410 122.820 0.036 0.000 3.078 37 A HA 0.270 4.577 4.320 -0.022 0.000 0.279 37 A C 0.849 178.461 177.584 0.046 0.000 1.594 37 A CA -0.654 51.403 52.037 0.033 0.000 1.301 37 A CB -1.219 17.798 19.000 0.029 0.000 1.162 37 A HN 0.565 nan 8.150 nan 0.000 0.585 38 L N 1.936 123.188 121.223 0.048 0.000 2.884 38 L HA -0.114 4.213 4.340 -0.022 0.000 0.294 38 L C 0.980 177.899 176.870 0.082 0.000 1.164 38 L CA 0.668 55.551 54.840 0.072 0.000 0.918 38 L CB -0.660 41.414 42.059 0.025 0.000 1.281 38 L HN 0.784 nan 8.230 nan 0.000 0.478 39 S N 2.565 118.336 115.700 0.118 0.000 2.667 39 S HA 0.486 4.943 4.470 -0.022 0.000 0.292 39 S C 0.218 174.916 174.600 0.164 0.000 1.126 39 S CA -0.992 57.275 58.200 0.110 0.000 0.881 39 S CB 1.953 65.201 63.200 0.080 0.000 1.132 39 S HN 0.462 nan 8.310 nan 0.000 0.492 40 L N 1.085 122.393 121.223 0.142 0.000 2.072 40 L HA 0.284 4.611 4.340 -0.022 0.000 0.205 40 L C -1.262 175.687 176.870 0.132 0.000 1.079 40 L CA 1.417 56.362 54.840 0.176 0.000 0.752 40 L CB -1.206 40.925 42.059 0.121 0.000 0.906 40 L HN 0.560 nan 8.230 nan 0.000 0.436 41 P HA -0.129 nan 4.420 nan 0.000 0.223 41 P C 1.680 178.998 177.300 0.031 0.000 1.151 41 P CA 0.912 64.027 63.100 0.025 0.000 0.787 41 P CB 0.006 31.714 31.700 0.014 0.000 0.788 42 L N -1.858 119.415 121.223 0.083 0.000 2.179 42 L HA 0.037 4.364 4.340 -0.022 0.000 0.208 42 L C 2.039 178.989 176.870 0.133 0.000 1.096 42 L CA 1.470 56.364 54.840 0.091 0.000 0.779 42 L CB -1.298 40.829 42.059 0.113 0.000 0.922 42 L HN -0.151 nan 8.230 nan 0.000 0.443 43 F N 0.653 120.591 119.950 -0.021 0.000 2.084 43 F HA -0.189 4.327 4.527 -0.018 0.000 0.296 43 F C 2.630 178.297 175.800 -0.220 0.000 1.111 43 F CA 2.060 59.990 58.000 -0.117 0.000 1.224 43 F CB -1.117 37.799 39.000 -0.140 0.000 0.991 43 F HN 0.316 nan 8.300 nan 0.000 0.471 44 T N -1.579 112.788 114.554 -0.312 0.000 2.788 44 T HA -0.243 4.094 4.350 -0.022 0.000 0.268 44 T C 1.806 176.290 174.700 -0.361 0.000 1.044 44 T CA 1.670 63.489 62.100 -0.467 0.000 1.139 44 T CB -0.721 67.969 68.868 -0.296 0.000 0.867 44 T HN 0.487 nan 8.240 nan 0.000 0.454 45 Q N 0.602 120.279 119.800 -0.205 0.000 2.119 45 Q HA -0.039 4.288 4.340 -0.022 0.000 0.201 45 Q C 2.596 178.498 176.000 -0.164 0.000 0.972 45 Q CA 1.792 57.502 55.803 -0.156 0.000 0.847 45 Q CB -0.387 28.304 28.738 -0.078 0.000 0.903 45 Q HN 0.589 nan 8.270 nan 0.000 0.433 46 T N 0.909 115.379 114.554 -0.139 0.000 2.951 46 T HA -0.037 4.300 4.350 -0.022 0.000 0.268 46 T C 1.804 176.380 174.700 -0.207 0.000 1.073 46 T CA 0.716 62.762 62.100 -0.090 0.000 1.134 46 T CB -0.050 68.849 68.868 0.050 0.000 0.884 46 T HN 0.177 nan 8.240 nan 0.000 0.479 47 I N 0.762 121.062 120.570 -0.450 0.000 2.252 47 I HA -0.136 4.020 4.170 -0.022 0.000 0.245 47 I C 2.480 178.278 176.117 -0.530 0.000 1.102 47 I CA 1.266 62.164 61.300 -0.670 0.000 1.385 47 I CB -0.183 37.108 38.000 -1.183 0.000 1.064 47 I HN 0.158 nan 8.210 nan 0.000 0.414 48 K N 0.014 120.155 120.400 -0.432 0.000 2.057 48 K HA -0.121 4.186 4.320 -0.022 0.000 0.207 48 K C 2.072 178.539 176.600 -0.222 0.000 1.049 48 K CA 1.755 57.848 56.287 -0.323 0.000 0.931 48 K CB -0.329 32.017 32.500 -0.257 0.000 0.714 48 K HN 0.245 nan 8.250 nan 0.000 0.440 49 T N 1.133 115.587 114.554 -0.167 0.000 2.867 49 T HA -0.072 4.265 4.350 -0.022 0.000 0.268 49 T C 1.304 175.967 174.700 -0.061 0.000 1.057 49 T CA 1.004 63.048 62.100 -0.094 0.000 1.136 49 T CB 0.045 68.878 68.868 -0.058 0.000 0.874 49 T HN 0.103 nan 8.240 nan 0.000 0.466 50 Q N 0.829 120.593 119.800 -0.060 0.000 2.217 50 Q HA 0.223 4.550 4.340 -0.022 0.000 0.226 50 Q C 1.666 177.682 176.000 0.026 0.000 0.875 50 Q CA -0.028 55.804 55.803 0.049 0.000 0.974 50 Q CB 0.252 29.086 28.738 0.161 0.000 1.079 50 Q HN 0.526 nan 8.270 nan 0.000 0.463 51 K N 0.271 120.596 120.400 -0.126 0.000 2.032 51 K HA -0.245 4.062 4.320 -0.022 0.000 0.218 51 K C 1.461 178.009 176.600 -0.087 0.000 1.054 51 K CA 1.674 57.849 56.287 -0.187 0.000 0.941 51 K CB 0.060 32.357 32.500 -0.337 0.000 0.720 51 K HN 0.326 nan 8.250 nan 0.000 0.449 52 H N -1.159 117.969 119.070 0.097 0.000 2.352 52 H HA -0.185 4.359 4.556 -0.021 0.000 0.299 52 H C 2.120 177.558 175.328 0.182 0.000 1.097 52 H CA 1.854 57.974 56.048 0.120 0.000 1.311 52 H CB -0.708 29.112 29.762 0.097 0.000 1.377 52 H HN 0.410 nan 8.280 nan 0.000 0.504 53 Y N 1.697 122.107 120.300 0.183 0.000 2.181 53 Y HA -0.163 4.373 4.550 -0.024 0.000 0.288 53 Y C 2.448 178.460 175.900 0.188 0.000 1.146 53 Y CA 1.111 59.308 58.100 0.163 0.000 1.164 53 Y CB -0.714 37.829 38.460 0.138 0.000 0.982 53 Y HN 0.029 nan 8.280 nan 0.000 0.515 54 L N -0.156 121.115 121.223 0.081 0.000 2.275 54 L HA -0.155 4.172 4.340 -0.022 0.000 0.215 54 L C 1.823 178.797 176.870 0.173 0.000 1.119 54 L CA 1.068 55.959 54.840 0.084 0.000 0.790 54 L CB -0.501 41.721 42.059 0.271 0.000 0.919 54 L HN 0.177 nan 8.230 nan 0.000 0.443 55 D N -0.398 120.112 120.400 0.184 0.000 2.149 55 D HA -0.127 4.500 4.640 -0.022 0.000 0.201 55 D C 2.422 178.833 176.300 0.186 0.000 0.972 55 D CA 1.618 55.748 54.000 0.218 0.000 0.835 55 D CB 0.059 40.986 40.800 0.212 0.000 0.966 55 D HN 0.307 nan 8.370 nan 0.000 0.476 56 S N 0.317 116.101 115.700 0.139 0.000 2.368 56 S HA -0.119 4.338 4.470 -0.022 0.000 0.224 56 S C 2.037 176.710 174.600 0.123 0.000 1.029 56 S CA 0.472 58.751 58.200 0.131 0.000 0.988 56 S CB -0.475 62.803 63.200 0.130 0.000 0.838 56 S HN 0.070 nan 8.310 nan 0.000 0.462 57 L N 0.824 122.048 121.223 0.002 0.000 2.017 57 L HA 0.181 4.508 4.340 -0.022 0.000 0.208 57 L C 2.413 179.312 176.870 0.049 0.000 1.073 57 L CA 1.444 56.265 54.840 -0.031 0.000 0.745 57 L CB -1.006 40.923 42.059 -0.216 0.000 0.894 57 L HN 0.421 nan 8.230 nan 0.000 0.432 58 L N -1.520 119.755 121.223 0.087 0.000 2.217 58 L HA -0.188 4.139 4.340 -0.022 0.000 0.211 58 L C 2.462 179.386 176.870 0.090 0.000 1.107 58 L CA 1.661 56.559 54.840 0.096 0.000 0.783 58 L CB -0.646 41.499 42.059 0.143 0.000 0.919 58 L HN 0.488 nan 8.230 nan 0.000 0.442 59 H N -0.524 118.575 119.070 0.047 0.000 2.357 59 H HA -0.061 4.482 4.556 -0.022 0.000 0.301 59 H C 1.855 177.196 175.328 0.022 0.000 1.082 59 H CA 2.115 58.180 56.048 0.029 0.000 1.342 59 H CB 0.265 30.047 29.762 0.033 0.000 1.389 59 H HN 0.497 nan 8.280 nan 0.000 0.511 60 E N -0.816 119.438 120.200 0.090 0.000 2.340 60 E HA 0.044 4.381 4.350 -0.022 0.000 0.194 60 E C 1.619 178.249 176.600 0.050 0.000 0.996 60 E CA 0.633 57.068 56.400 0.059 0.000 0.869 60 E CB 0.519 30.308 29.700 0.149 0.000 0.835 60 E HN 0.310 nan 8.360 nan 0.000 0.493 61 S N -0.847 114.899 115.700 0.077 0.000 2.502 61 S HA 0.175 4.632 4.470 -0.022 0.000 0.215 61 S C 1.473 176.193 174.600 0.199 0.000 1.009 61 S CA 0.531 58.816 58.200 0.142 0.000 0.908 61 S CB 0.951 64.231 63.200 0.134 0.000 0.801 61 S HN 0.493 nan 8.310 nan 0.000 0.505 62 G N 1.361 110.228 108.800 0.113 0.000 2.336 62 G HA2 -0.131 3.816 3.960 -0.022 0.000 0.233 62 G HA3 -0.131 3.816 3.960 -0.022 0.000 0.233 62 G C 0.100 175.114 174.900 0.189 0.000 1.053 62 G CA 0.017 45.199 45.100 0.136 0.000 0.625 62 G HN 1.190 nan 8.290 nan 0.000 0.511 63 A N -1.405 121.540 122.820 0.208 0.000 2.604 63 A HA 0.800 5.106 4.320 -0.022 0.000 0.295 63 A C -1.207 176.374 177.584 -0.005 0.000 1.067 63 A CA 0.229 52.318 52.037 0.087 0.000 0.683 63 A CB 1.856 20.913 19.000 0.094 0.000 1.281 63 A HN 1.524 nan 8.150 nan 0.000 0.407 64 V N 1.723 121.599 119.914 -0.063 0.000 2.525 64 V HA 0.524 4.631 4.120 -0.022 0.000 0.299 64 V C -0.864 175.090 176.094 -0.233 0.000 1.034 64 V CA -0.407 61.782 62.300 -0.185 0.000 0.863 64 V CB 1.342 33.022 31.823 -0.238 0.000 0.999 64 V HN 0.935 nan 8.190 nan 0.000 0.423 65 L N 5.305 126.380 121.223 -0.247 0.000 2.289 65 L HA 0.684 5.011 4.340 -0.022 0.000 0.285 65 L C -1.070 175.695 176.870 -0.174 0.000 1.049 65 L CA 0.250 55.024 54.840 -0.110 0.000 0.804 65 L CB 0.825 42.815 42.059 -0.115 0.000 1.195 65 L HN 0.457 nan 8.230 nan 0.000 0.428 66 F N 5.133 125.275 119.950 0.319 0.000 2.385 66 F HA 0.555 5.071 4.527 -0.018 0.000 0.360 66 F C 0.333 176.385 175.800 0.420 0.000 1.122 66 F CA -0.340 57.938 58.000 0.463 0.000 1.090 66 F CB 0.994 40.339 39.000 0.575 0.000 1.150 66 F HN 0.454 nan 8.300 nan 0.000 0.472 67 R N 1.810 122.563 120.500 0.423 0.000 2.534 67 R HA 0.626 4.953 4.340 -0.022 0.000 0.301 67 R C 0.104 176.349 176.300 -0.093 0.000 0.961 67 R CA -0.334 55.879 56.100 0.187 0.000 0.871 67 R CB 1.586 31.934 30.300 0.080 0.000 1.170 67 R HN 0.837 nan 8.270 nan 0.000 0.446 68 G N 3.480 112.196 108.800 -0.140 0.000 2.467 68 G HA2 -0.175 3.772 3.960 -0.022 0.000 0.242 68 G HA3 -0.175 3.772 3.960 -0.022 0.000 0.242 68 G C -1.084 173.369 174.900 -0.745 0.000 1.127 68 G CA -0.296 44.575 45.100 -0.382 0.000 0.924 68 G HN 0.389 nan 8.290 nan 0.000 0.499 69 F N -1.389 118.484 119.950 -0.127 0.000 2.588 69 F HA 0.557 5.072 4.527 -0.019 0.000 0.310 69 F C -1.809 173.943 175.800 -0.081 0.000 1.082 69 F CA -2.609 55.231 58.000 -0.266 0.000 0.929 69 F CB 2.079 40.615 39.000 -0.773 0.000 1.254 69 F HN -0.130 nan 8.300 nan 0.000 0.455 70 P HA -0.046 nan 4.420 nan 0.000 0.278 70 P C -0.151 177.248 177.300 0.165 0.000 1.366 70 P CA 0.565 63.747 63.100 0.136 0.000 0.750 70 P CB -0.483 31.293 31.700 0.126 0.000 1.271 71 V N 0.712 120.755 119.914 0.215 0.000 2.324 71 V HA 0.022 4.129 4.120 -0.022 0.000 0.244 71 V C 1.093 177.333 176.094 0.243 0.000 1.144 71 V CA 0.535 62.957 62.300 0.203 0.000 1.158 71 V CB -0.751 31.220 31.823 0.247 0.000 1.254 71 V HN 0.120 nan 8.190 nan 0.000 0.492 72 N N 1.907 120.711 118.700 0.174 0.000 2.236 72 N HA 0.114 4.841 4.740 -0.022 0.000 0.196 72 N C 0.344 175.967 175.510 0.189 0.000 1.114 72 N CA 0.333 53.490 53.050 0.178 0.000 0.859 72 N CB 0.637 39.191 38.487 0.111 0.000 0.982 72 N HN 0.787 nan 8.380 nan 0.000 0.493 73 S N -2.247 113.566 115.700 0.188 0.000 2.611 73 S HA 0.620 5.077 4.470 -0.022 0.000 0.268 73 S C 0.545 175.215 174.600 0.117 0.000 1.156 73 S CA -0.353 57.952 58.200 0.175 0.000 0.817 73 S CB 0.696 63.954 63.200 0.097 0.000 1.122 73 S HN -0.066 nan 8.310 nan 0.000 0.466 74 A N 0.946 123.865 122.820 0.166 0.000 1.940 74 A HA -0.097 4.210 4.320 -0.022 0.000 0.219 74 A C 1.795 179.404 177.584 0.042 0.000 1.176 74 A CA 2.194 54.324 52.037 0.155 0.000 0.631 74 A CB -1.221 17.884 19.000 0.175 0.000 0.814 74 A HN 0.898 nan 8.150 nan 0.000 0.446 75 D N 0.009 120.422 120.400 0.022 0.000 2.117 75 D HA -0.154 4.473 4.640 -0.022 0.000 0.197 75 D C 1.207 177.477 176.300 -0.050 0.000 0.987 75 D CA 1.458 55.446 54.000 -0.019 0.000 0.829 75 D CB -0.220 40.577 40.800 -0.004 0.000 0.961 75 D HN 0.394 nan 8.370 nan 0.000 0.460 76 D N -0.381 120.000 120.400 -0.031 0.000 2.117 76 D HA -0.157 4.470 4.640 -0.022 0.000 0.197 76 D C 1.872 178.127 176.300 -0.076 0.000 0.987 76 D CA 0.419 54.398 54.000 -0.035 0.000 0.829 76 D CB -0.541 40.266 40.800 0.012 0.000 0.961 76 D HN 0.264 nan 8.370 nan 0.000 0.460 77 F N 2.165 121.884 119.950 -0.386 0.000 2.134 77 F HA -0.148 4.368 4.527 -0.019 0.000 0.299 77 F C 1.905 177.508 175.800 -0.330 0.000 1.097 77 F CA 1.129 58.826 58.000 -0.506 0.000 1.264 77 F CB -0.629 37.816 39.000 -0.924 0.000 1.001 77 F HN -0.170 nan 8.300 nan 0.000 0.479 78 N N 0.607 119.037 118.700 -0.450 0.000 2.166 78 N HA -0.181 4.546 4.740 -0.022 0.000 0.186 78 N C 1.459 176.755 175.510 -0.357 0.000 1.019 78 N CA 1.701 54.459 53.050 -0.487 0.000 0.856 78 N CB -0.458 37.862 38.487 -0.278 0.000 0.993 78 N HN 0.275 nan 8.380 nan 0.000 0.426 79 D N -0.561 119.693 120.400 -0.244 0.000 2.144 79 D HA -0.097 4.530 4.640 -0.022 0.000 0.199 79 D C 1.965 178.111 176.300 -0.256 0.000 0.984 79 D CA 0.592 54.469 54.000 -0.205 0.000 0.834 79 D CB -0.255 40.462 40.800 -0.139 0.000 0.955 79 D HN 0.096 nan 8.370 nan 0.000 0.465 80 V N 0.830 120.584 119.914 -0.266 0.000 2.237 80 V HA -0.215 3.892 4.120 -0.022 0.000 0.245 80 V C 2.720 178.638 176.094 -0.293 0.000 1.046 80 V CA 1.095 63.221 62.300 -0.290 0.000 1.007 80 V CB -0.470 31.257 31.823 -0.159 0.000 0.638 80 V HN 0.040 nan 8.190 nan 0.000 0.445 81 V N -0.017 119.569 119.914 -0.547 0.000 2.380 81 V HA -0.288 3.819 4.120 -0.022 0.000 0.251 81 V C 2.216 178.137 176.094 -0.287 0.000 1.063 81 V CA 2.070 63.965 62.300 -0.674 0.000 1.055 81 V CB -0.729 30.569 31.823 -0.875 0.000 0.657 81 V HN 0.655 nan 8.190 nan 0.000 0.455 82 E N -0.404 119.632 120.200 -0.274 0.000 2.511 82 E HA 0.052 4.388 4.350 -0.022 0.000 0.196 82 E C 1.907 178.385 176.600 -0.205 0.000 1.066 82 E CA 0.695 56.977 56.400 -0.196 0.000 0.871 82 E CB 0.003 29.595 29.700 -0.180 0.000 0.863 82 E HN 0.642 nan 8.360 nan 0.000 0.520 83 A N -0.057 122.611 122.820 -0.254 0.000 2.085 83 A HA 0.098 4.405 4.320 -0.022 0.000 0.208 83 A C 1.489 178.813 177.584 -0.435 0.000 1.191 83 A CA -0.132 51.692 52.037 -0.356 0.000 0.799 83 A CB -0.176 18.530 19.000 -0.490 0.000 0.877 83 A HN 0.119 nan 8.150 nan 0.000 0.473 84 F N 0.307 120.004 119.950 -0.422 0.000 2.365 84 F HA 0.163 4.678 4.527 -0.019 0.000 0.300 84 F C 2.110 177.475 175.800 -0.724 0.000 1.090 84 F CA 1.345 58.998 58.000 -0.578 0.000 1.408 84 F CB 0.013 38.644 39.000 -0.615 0.000 1.060 84 F HN 0.392 nan 8.300 nan 0.000 0.534 85 G N -0.700 107.901 108.800 -0.333 0.000 2.179 85 G HA2 -0.305 3.642 3.960 -0.022 0.000 0.260 85 G HA3 -0.305 3.642 3.960 -0.022 0.000 0.260 85 G C 0.237 175.089 174.900 -0.080 0.000 0.977 85 G CA -0.237 44.733 45.100 -0.215 0.000 0.641 85 G HN 0.130 nan 8.290 nan 0.000 0.533 86 F N 1.910 121.947 119.950 0.145 0.000 2.459 86 F HA 0.421 4.938 4.527 -0.016 0.000 0.346 86 F C 0.916 176.764 175.800 0.081 0.000 1.128 86 F CA -1.625 56.446 58.000 0.118 0.000 1.268 86 F CB 0.366 39.458 39.000 0.152 0.000 1.161 86 F HN -0.054 nan 8.300 nan 0.000 0.583 87 D N 1.295 121.850 120.400 0.259 0.000 2.414 87 D HA -0.004 4.623 4.640 -0.022 0.000 0.242 87 D C 0.180 176.568 176.300 0.147 0.000 1.129 87 D CA -0.042 54.045 54.000 0.145 0.000 0.885 87 D CB 0.688 41.547 40.800 0.099 0.000 1.198 87 D HN 0.610 nan 8.370 nan 0.000 0.437 88 E N 1.479 121.738 120.200 0.099 0.000 2.383 88 E HA 0.080 4.416 4.350 -0.022 0.000 0.264 88 E C -0.490 176.156 176.600 0.077 0.000 1.050 88 E CA -0.749 55.704 56.400 0.088 0.000 0.896 88 E CB 0.704 30.430 29.700 0.042 0.000 0.982 88 E HN 0.212 nan 8.360 nan 0.000 0.424 89 L N 6.319 127.593 121.223 0.085 0.000 2.410 89 L HA 0.250 4.577 4.340 -0.022 0.000 0.273 89 L C -2.297 174.612 176.870 0.064 0.000 1.144 89 L CA -1.169 53.715 54.840 0.073 0.000 0.863 89 L CB 0.487 42.599 42.059 0.089 0.000 1.140 89 L HN 0.495 nan 8.230 nan 0.000 0.463 90 P HA 0.053 nan 4.420 nan 0.000 0.268 90 P C -1.152 176.206 177.300 0.096 0.000 1.204 90 P CA 0.052 63.191 63.100 0.066 0.000 0.768 90 P CB 0.258 31.983 31.700 0.041 0.000 0.842 100 S N 1.436 117.212 115.700 0.126 0.000 3.225 100 S HA 0.044 4.501 4.470 -0.022 0.000 0.378 100 S C 1.275 175.932 174.600 0.096 0.000 1.190 100 S CA 0.461 58.718 58.200 0.096 0.000 1.104 100 S CB -0.416 62.755 63.200 -0.047 0.000 0.795 100 S HN 0.542 nan 8.310 nan 0.000 0.517 101 V N 5.490 125.486 119.914 0.136 0.000 2.492 101 V HA 0.278 4.384 4.120 -0.022 0.000 0.241 101 V C 0.825 176.956 176.094 0.061 0.000 1.041 101 V CA 1.143 63.502 62.300 0.099 0.000 1.057 101 V CB 0.450 32.349 31.823 0.128 0.000 0.711 101 V HN 0.788 nan 8.190 nan 0.000 0.468 102 V N -1.240 118.706 119.914 0.054 0.000 2.966 102 V HA 0.613 4.720 4.120 -0.022 0.000 0.288 102 V C 0.408 176.490 176.094 -0.020 0.000 1.380 102 V CA 0.208 62.514 62.300 0.010 0.000 0.966 102 V CB 1.139 32.966 31.823 0.006 0.000 1.115 102 V HN 0.672 nan 8.190 nan 0.000 0.436 103 G N 6.731 115.505 108.800 -0.044 0.000 2.692 103 G HA2 -0.361 3.586 3.960 -0.022 0.000 0.339 103 G HA3 -0.361 3.586 3.960 -0.022 0.000 0.339 103 G C 0.643 175.502 174.900 -0.069 0.000 1.226 103 G CA 1.165 46.223 45.100 -0.069 0.000 0.979 103 G HN 1.149 nan 8.290 nan 0.000 0.549 104 R N -0.317 120.128 120.500 -0.093 0.000 2.393 104 R HA 0.415 4.742 4.340 -0.022 0.000 0.244 104 R C 0.277 176.596 176.300 0.030 0.000 0.920 104 R CA -0.084 55.978 56.100 -0.063 0.000 1.076 104 R CB 0.716 30.960 30.300 -0.092 0.000 1.119 104 R HN 0.254 nan 8.270 nan 0.000 0.524 105 V N 2.463 122.392 119.914 0.024 0.000 2.607 105 V HA 0.347 4.454 4.120 -0.022 0.000 0.289 105 V C -0.303 176.032 176.094 0.401 0.000 1.053 105 V CA -0.248 62.155 62.300 0.172 0.000 0.996 105 V CB 0.821 32.690 31.823 0.076 0.000 0.995 105 V HN 0.162 nan 8.190 nan 0.000 0.476 106 F N 0.822 120.865 119.950 0.155 0.000 2.713 106 F HA 0.680 5.193 4.527 -0.023 0.000 0.311 106 F C -0.575 175.323 175.800 0.164 0.000 1.141 106 F CA -1.152 56.927 58.000 0.131 0.000 0.939 106 F CB 1.067 40.127 39.000 0.101 0.000 1.325 106 F HN 0.278 nan 8.300 nan 0.000 0.453 107 T N 1.966 116.571 114.554 0.085 0.000 2.799 107 T HA 0.706 5.043 4.350 -0.022 0.000 0.286 107 T C -0.097 174.595 174.700 -0.014 0.000 0.973 107 T CA -0.085 62.001 62.100 -0.023 0.000 1.035 107 T CB 1.164 70.059 68.868 0.046 0.000 0.932 107 T HN 0.915 nan 8.240 nan 0.000 0.469 108 A N 3.662 126.427 122.820 -0.091 0.000 2.269 108 A HA 0.444 4.751 4.320 -0.022 0.000 0.302 108 A C 0.258 177.885 177.584 0.072 0.000 1.266 108 A CA -0.837 51.213 52.037 0.022 0.000 0.894 108 A CB -0.302 18.704 19.000 0.010 0.000 1.147 108 A HN 0.808 nan 8.150 nan 0.000 0.537 109 N N 2.892 121.663 118.700 0.119 0.000 2.411 109 N HA 0.123 4.850 4.740 -0.022 0.000 0.282 109 N C 0.100 175.651 175.510 0.068 0.000 1.322 109 N CA 0.729 53.831 53.050 0.086 0.000 0.943 109 N CB 0.305 38.845 38.487 0.089 0.000 1.266 109 N HN 0.738 nan 8.380 nan 0.000 0.486 110 E N 0.219 120.453 120.200 0.056 0.000 2.390 110 E HA 0.467 4.804 4.350 -0.022 0.000 0.249 110 E C -0.246 176.381 176.600 0.045 0.000 0.981 110 E CA -0.869 55.564 56.400 0.055 0.000 0.860 110 E CB 1.054 30.794 29.700 0.068 0.000 1.278 110 E HN 0.322 nan 8.360 nan 0.000 0.416 111 S N 0.916 116.644 115.700 0.046 0.000 2.707 111 S HA 0.383 4.840 4.470 -0.022 0.000 0.276 111 S C -2.269 172.345 174.600 0.023 0.000 1.179 111 S CA -1.090 57.124 58.200 0.024 0.000 0.992 111 S CB 0.550 63.757 63.200 0.012 0.000 1.030 111 S HN 0.285 nan 8.310 nan 0.000 0.554 112 P HA 0.095 nan 4.420 nan 0.000 0.269 112 P C -1.707 175.491 177.300 -0.170 0.000 1.217 112 P CA -0.984 62.070 63.100 -0.076 0.000 0.783 112 P CB 0.028 31.679 31.700 -0.082 0.000 0.898 113 P HA -0.222 nan 4.420 nan 0.000 0.215 113 P C 0.875 177.791 177.300 -0.640 0.000 1.153 113 P CA 1.654 64.094 63.100 -1.099 0.000 0.853 113 P CB -0.183 30.608 31.700 -1.515 0.000 0.788 114 D N -1.200 118.978 120.400 -0.370 0.000 2.351 114 D HA -0.112 4.515 4.640 -0.022 0.000 0.216 114 D C 0.637 176.859 176.300 -0.130 0.000 0.968 114 D CA 0.710 54.582 54.000 -0.213 0.000 0.899 114 D CB -0.194 40.519 40.800 -0.146 0.000 0.907 114 D HN 0.202 nan 8.370 nan 0.000 0.514 115 Q N 0.701 120.430 119.800 -0.117 0.000 2.221 115 Q HA 0.266 4.593 4.340 -0.022 0.000 0.242 115 Q C -0.169 175.819 176.000 -0.020 0.000 0.940 115 Q CA -0.427 55.344 55.803 -0.052 0.000 0.896 115 Q CB 2.126 30.843 28.738 -0.035 0.000 1.226 115 Q HN 0.206 nan 8.270 nan 0.000 0.463 116 K N 1.843 122.239 120.400 -0.008 0.000 2.206 116 K HA 0.440 4.747 4.320 -0.022 0.000 0.264 116 K C -0.744 175.850 176.600 -0.010 0.000 0.967 116 K CA -0.441 55.843 56.287 -0.005 0.000 0.844 116 K CB 0.758 33.252 32.500 -0.009 0.000 1.099 116 K HN 0.529 nan 8.250 nan 0.000 0.441 117 I N 6.161 126.717 120.570 -0.024 0.000 2.365 117 I HA 0.240 4.397 4.170 -0.022 0.000 0.291 117 I C -2.007 174.065 176.117 -0.075 0.000 1.004 117 I CA -2.581 58.703 61.300 -0.027 0.000 1.311 117 I CB 1.511 39.507 38.000 -0.007 0.000 1.401 117 I HN 0.539 nan 8.210 nan 0.000 0.491 118 P HA 0.097 nan 4.420 nan 0.000 0.272 118 P C -0.647 176.672 177.300 0.032 0.000 1.230 118 P CA -0.238 62.865 63.100 0.006 0.000 0.788 118 P CB 0.397 32.137 31.700 0.066 0.000 0.949 119 F N 2.442 122.428 119.950 0.060 0.000 2.471 119 F HA 0.236 4.750 4.527 -0.022 0.000 0.353 119 F C 1.555 177.386 175.800 0.052 0.000 1.113 119 F CA 1.357 59.364 58.000 0.011 0.000 1.262 119 F CB 0.152 39.131 39.000 -0.034 0.000 1.146 119 F HN 0.447 nan 8.300 nan 0.000 0.578 120 H N 0.713 119.777 119.070 -0.010 0.000 2.883 120 H HA 0.374 4.917 4.556 -0.022 0.000 0.277 120 H C -1.572 173.594 175.328 -0.270 0.000 1.451 120 H CA -0.987 54.981 56.048 -0.134 0.000 1.157 120 H CB 1.022 30.711 29.762 -0.122 0.000 1.851 120 H HN 0.493 nan 8.280 nan 0.000 0.566 121 H N 0.345 119.252 119.070 -0.271 0.000 2.469 121 H HA 0.203 4.745 4.556 -0.022 0.000 0.342 121 H C -0.514 174.745 175.328 -0.115 0.000 1.115 121 H CA -0.570 55.241 56.048 -0.395 0.000 1.204 121 H CB 2.375 31.485 29.762 -1.087 0.000 1.492 121 H HN 0.598 nan 8.280 nan 0.000 0.499 122 E N 2.439 122.766 120.200 0.210 0.000 2.415 122 E HA 0.003 4.340 4.350 -0.022 0.000 0.263 122 E C 0.151 176.914 176.600 0.271 0.000 0.995 122 E CA 0.063 56.692 56.400 0.382 0.000 0.915 122 E CB 0.202 30.138 29.700 0.393 0.000 0.951 122 E HN 0.581 nan 8.360 nan 0.000 0.449 123 M N 2.838 122.600 119.600 0.271 0.000 2.253 123 M HA -0.342 4.125 4.480 -0.022 0.000 0.199 123 M C 0.840 177.233 176.300 0.155 0.000 0.342 123 M CA 0.670 56.096 55.300 0.211 0.000 0.417 123 M CB -1.225 31.532 32.600 0.261 0.000 1.338 123 M HN 0.594 nan 8.290 nan 0.000 0.920 124 A N -0.565 122.264 122.820 0.016 0.000 2.186 124 A HA -0.136 4.171 4.320 -0.022 0.000 0.219 124 A C 1.600 179.184 177.584 -0.001 0.000 1.159 124 A CA 1.790 53.745 52.037 -0.137 0.000 0.680 124 A CB -0.099 18.677 19.000 -0.374 0.000 0.787 124 A HN 0.737 nan 8.150 nan 0.000 0.467 125 Q N -0.955 118.857 119.800 0.020 0.000 2.155 125 Q HA 0.374 4.701 4.340 -0.022 0.000 0.273 125 Q C -1.107 174.947 176.000 0.090 0.000 0.857 125 Q CA 0.066 55.878 55.803 0.015 0.000 1.116 125 Q CB 1.379 30.057 28.738 -0.100 0.000 1.209 125 Q HN 0.228 nan 8.270 nan 0.000 0.460 126 V N 0.731 120.746 119.914 0.168 0.000 2.407 126 V HA 0.260 4.367 4.120 -0.022 0.000 0.291 126 V C 1.126 177.368 176.094 0.246 0.000 1.018 126 V CA -0.716 61.690 62.300 0.176 0.000 0.842 126 V CB 1.597 33.520 31.823 0.167 0.000 0.996 126 V HN 0.364 nan 8.190 nan 0.000 0.426 127 R N 3.524 124.121 120.500 0.161 0.000 2.159 127 R HA -0.199 4.128 4.340 -0.022 0.000 0.249 127 R C 0.526 176.857 176.300 0.052 0.000 1.136 127 R CA 2.054 58.230 56.100 0.126 0.000 0.951 127 R CB 0.268 30.605 30.300 0.062 0.000 0.876 127 R HN 0.780 nan 8.270 nan 0.000 0.440 128 E N 0.948 121.154 120.200 0.009 0.000 2.136 128 E HA 0.110 4.447 4.350 -0.022 0.000 0.246 128 E C -0.887 175.673 176.600 -0.068 0.000 1.017 128 E CA -0.564 55.761 56.400 -0.127 0.000 0.883 128 E CB 0.323 29.980 29.700 -0.072 0.000 1.199 128 E HN 0.221 nan 8.360 nan 0.000 0.447 129 F N 0.169 120.163 119.950 0.072 0.000 2.370 129 F HA 0.608 5.122 4.527 -0.021 0.000 0.319 129 F C -2.311 173.550 175.800 0.102 0.000 1.129 129 F CA -3.603 54.457 58.000 0.100 0.000 1.109 129 F CB -0.582 38.503 39.000 0.142 0.000 1.262 129 F HN 0.028 nan 8.300 nan 0.000 0.534 130 P HA 0.108 nan 4.420 nan 0.000 0.271 130 P C 0.245 177.724 177.300 0.298 0.000 1.216 130 P CA -0.056 63.184 63.100 0.233 0.000 0.776 130 P CB 1.177 33.005 31.700 0.214 0.000 0.881 131 S N 2.013 117.814 115.700 0.170 0.000 2.425 131 S HA 0.069 4.526 4.470 -0.022 0.000 0.225 131 S C 0.437 175.113 174.600 0.125 0.000 1.024 131 S CA 0.643 58.985 58.200 0.237 0.000 0.951 131 S CB -0.217 63.049 63.200 0.111 0.000 0.796 131 S HN 0.401 nan 8.310 nan 0.000 0.498 132 K N -0.127 120.262 120.400 -0.018 0.000 2.508 132 K HA 0.685 4.991 4.320 -0.022 0.000 0.260 132 K C -1.766 174.748 176.600 -0.143 0.000 0.949 132 K CA -0.621 55.567 56.287 -0.165 0.000 0.834 132 K CB 2.429 34.659 32.500 -0.451 0.000 1.365 132 K HN 0.124 nan 8.250 nan 0.000 0.437 133 L N 1.909 122.973 121.223 -0.264 0.000 2.409 133 L HA 0.614 4.940 4.340 -0.022 0.000 0.262 133 L C -1.719 174.879 176.870 -0.454 0.000 0.992 133 L CA -0.826 53.844 54.840 -0.283 0.000 0.817 133 L CB 1.418 43.262 42.059 -0.358 0.000 1.350 133 L HN 0.544 nan 8.230 nan 0.000 0.411 134 F N 2.442 122.258 119.950 -0.223 0.000 2.532 134 F HA 0.607 5.121 4.527 -0.022 0.000 0.321 134 F C -0.655 175.047 175.800 -0.163 0.000 1.089 134 F CA -0.394 57.571 58.000 -0.059 0.000 0.926 134 F CB 1.937 41.086 39.000 0.248 0.000 1.168 134 F HN 0.096 nan 8.300 nan 0.000 0.459 135 F N 2.261 122.488 119.950 0.462 0.000 2.551 135 F HA 0.456 4.971 4.527 -0.020 0.000 0.316 135 F C -1.035 174.776 175.800 0.019 0.000 1.089 135 F CA -1.564 56.564 58.000 0.214 0.000 0.915 135 F CB 1.746 40.939 39.000 0.321 0.000 1.186 135 F HN 0.327 nan 8.300 nan 0.000 0.456 136 Y N 2.564 122.597 120.300 -0.446 0.000 2.421 136 Y HA 0.505 5.044 4.550 -0.019 0.000 0.339 136 Y C -1.298 174.121 175.900 -0.800 0.000 0.996 136 Y CA -1.725 55.901 58.100 -0.791 0.000 1.046 136 Y CB 1.367 38.776 38.460 -1.751 0.000 1.226 136 Y HN 0.764 nan 8.280 nan 0.000 0.445 137 C N 7.267 125.831 119.300 -1.228 0.000 2.225 137 C HA 0.324 4.771 4.460 -0.022 0.000 0.328 137 C C 1.264 175.442 174.990 -1.353 0.000 1.187 137 C CA -0.070 58.192 59.018 -1.260 0.000 1.665 137 C CB -1.163 26.053 27.740 -0.872 0.000 2.253 137 C HN 1.144 nan 8.230 nan 0.000 0.497 138 E N 3.226 122.657 120.200 -1.281 0.000 2.250 138 E HA 0.201 4.538 4.350 -0.022 0.000 0.192 138 E C -0.141 176.221 176.600 -0.396 0.000 0.986 138 E CA 0.736 56.650 56.400 -0.811 0.000 0.849 138 E CB 0.333 29.786 29.700 -0.411 0.000 0.797 138 E HN 0.831 nan 8.360 nan 0.000 0.482 139 I N 2.379 122.711 120.570 -0.396 0.000 2.529 139 I HA 0.105 4.262 4.170 -0.022 0.000 0.284 139 I C -0.965 174.997 176.117 -0.259 0.000 1.088 139 I CA -0.801 60.351 61.300 -0.248 0.000 1.062 139 I CB 1.895 39.785 38.000 -0.185 0.000 1.218 139 I HN 0.002 nan 8.210 nan 0.000 0.442 140 E N 7.277 127.371 120.200 -0.175 0.000 2.376 140 E HA 0.238 4.575 4.350 -0.022 0.000 0.266 140 E C -2.426 174.111 176.600 -0.104 0.000 1.009 140 E CA -1.673 54.652 56.400 -0.124 0.000 0.902 140 E CB 0.066 29.746 29.700 -0.033 0.000 0.972 140 E HN 0.225 nan 8.360 nan 0.000 0.439 141 P HA -0.093 nan 4.420 nan 0.000 0.268 141 P C 0.131 177.434 177.300 0.005 0.000 1.205 141 P CA -0.018 63.034 63.100 -0.079 0.000 0.771 141 P CB 1.292 32.914 31.700 -0.130 0.000 0.858 142 K N 1.633 122.056 120.400 0.039 0.000 2.032 142 K HA -0.096 4.211 4.320 -0.022 0.000 0.209 142 K C -0.126 176.507 176.600 0.055 0.000 1.048 142 K CA 1.291 57.604 56.287 0.042 0.000 0.927 142 K CB -0.065 32.465 32.500 0.050 0.000 0.712 142 K HN 0.517 nan 8.250 nan 0.000 0.441 143 C N -0.421 118.935 119.300 0.093 0.000 2.609 143 C HA 0.599 5.046 4.460 -0.022 0.000 0.313 143 C C 0.617 175.689 174.990 0.137 0.000 1.175 143 C CA -0.692 58.380 59.018 0.089 0.000 1.434 143 C CB 0.679 28.461 27.740 0.070 0.000 2.005 143 C HN 0.917 nan 8.230 nan 0.000 0.471 144 G N 2.063 110.923 108.800 0.101 0.000 2.622 144 G HA2 0.181 4.128 3.960 -0.022 0.000 0.307 144 G HA3 0.181 4.128 3.960 -0.022 0.000 0.307 144 G C 1.182 176.156 174.900 0.122 0.000 1.226 144 G CA 1.306 46.475 45.100 0.115 0.000 0.997 144 G HN 2.590 nan 8.290 nan 0.000 0.551 145 G N -0.977 107.927 108.800 0.174 0.000 2.220 145 G HA2 -0.203 3.744 3.960 -0.022 0.000 0.269 145 G HA3 -0.203 3.744 3.960 -0.022 0.000 0.269 145 G C 0.359 175.308 174.900 0.081 0.000 0.977 145 G CA 1.815 46.913 45.100 -0.003 0.000 0.634 145 G HN 1.498 nan 8.290 nan 0.000 0.539 146 E N 0.511 120.771 120.200 0.099 0.000 2.459 146 E HA 0.407 4.744 4.350 -0.022 0.000 0.264 146 E C 0.421 177.032 176.600 0.019 0.000 1.055 146 E CA 1.001 57.420 56.400 0.032 0.000 0.957 146 E CB 0.349 29.998 29.700 -0.084 0.000 0.952 146 E HN 0.109 nan 8.360 nan 0.000 0.448 147 T N 4.234 118.742 114.554 -0.077 0.000 3.262 147 T HA 0.275 4.612 4.350 -0.022 0.000 0.374 147 T C -2.404 172.234 174.700 -0.103 0.000 1.504 147 T CA -1.573 60.500 62.100 -0.044 0.000 1.158 147 T CB 0.414 69.310 68.868 0.047 0.000 1.157 147 T HN 0.235 nan 8.240 nan 0.000 0.644 148 P HA 0.245 nan 4.420 nan 0.000 0.267 148 P C -0.286 177.117 177.300 0.171 0.000 1.200 148 P CA -0.293 62.814 63.100 0.010 0.000 0.772 148 P CB 0.412 32.108 31.700 -0.007 0.000 0.855 149 I N -1.042 119.697 120.570 0.282 0.000 2.969 149 I HA 0.848 5.005 4.170 -0.022 0.000 0.307 149 I C -1.152 175.230 176.117 0.441 0.000 1.149 149 I CA -1.301 60.238 61.300 0.399 0.000 1.008 149 I CB 2.487 40.621 38.000 0.223 0.000 1.232 149 I HN 0.155 nan 8.210 nan 0.000 0.435 150 V N 4.266 124.383 119.914 0.337 0.000 3.120 150 V HA 0.456 4.563 4.120 -0.022 0.000 0.303 150 V C -1.144 174.841 176.094 -0.181 0.000 1.238 150 V CA -0.643 61.687 62.300 0.049 0.000 1.008 150 V CB 2.614 34.175 31.823 -0.436 0.000 1.064 150 V HN 0.713 nan 8.190 nan 0.000 0.434 151 L N 3.991 124.881 121.223 -0.556 0.000 2.315 151 L HA 0.324 4.651 4.340 -0.022 0.000 0.283 151 L C 1.710 178.336 176.870 -0.406 0.000 1.089 151 L CA 0.539 54.985 54.840 -0.657 0.000 0.833 151 L CB 1.451 42.835 42.059 -1.124 0.000 1.170 151 L HN 0.860 nan 8.230 nan 0.000 0.442 152 S N 2.580 118.192 115.700 -0.146 0.000 2.370 152 S HA -0.218 4.239 4.470 -0.022 0.000 0.226 152 S C 2.015 176.673 174.600 0.096 0.000 1.033 152 S CA 1.643 59.883 58.200 0.066 0.000 1.011 152 S CB -0.183 63.253 63.200 0.393 0.000 0.852 152 S HN 0.865 nan 8.310 nan 0.000 0.457 153 H N -0.027 119.053 119.070 0.017 0.000 2.457 153 H HA 0.049 4.592 4.556 -0.022 0.000 0.294 153 H C 2.000 177.343 175.328 0.025 0.000 1.064 153 H CA 1.499 57.578 56.048 0.051 0.000 1.330 153 H CB -0.703 29.045 29.762 -0.023 0.000 1.395 153 H HN 0.374 nan 8.280 nan 0.000 0.541 154 V N 1.415 120.892 119.914 -0.728 0.000 2.379 154 V HA -0.191 3.916 4.120 -0.022 0.000 0.245 154 V C 3.053 178.981 176.094 -0.277 0.000 1.044 154 V CA 1.221 63.198 62.300 -0.538 0.000 1.036 154 V CB -0.438 30.946 31.823 -0.732 0.000 0.664 154 V HN 0.250 nan 8.190 nan 0.000 0.453 155 V N -0.519 119.224 119.914 -0.285 0.000 2.295 155 V HA -0.315 3.792 4.120 -0.022 0.000 0.246 155 V C 2.243 178.133 176.094 -0.339 0.000 1.049 155 V CA 2.547 64.620 62.300 -0.379 0.000 1.024 155 V CB -0.900 30.625 31.823 -0.496 0.000 0.648 155 V HN 0.657 nan 8.190 nan 0.000 0.447 156 Y N 1.391 121.634 120.300 -0.096 0.000 2.128 156 Y HA -0.267 4.270 4.550 -0.021 0.000 0.284 156 Y C 2.545 178.487 175.900 0.070 0.000 1.154 156 Y CA 2.238 60.445 58.100 0.179 0.000 1.149 156 Y CB -0.275 38.390 38.460 0.342 0.000 0.976 156 Y HN 0.346 nan 8.280 nan 0.000 0.505 157 E N -0.264 119.954 120.200 0.030 0.000 2.110 157 E HA -0.212 4.125 4.350 -0.022 0.000 0.193 157 E C 2.320 178.825 176.600 -0.159 0.000 0.988 157 E CA 1.234 57.598 56.400 -0.060 0.000 0.804 157 E CB -0.130 29.621 29.700 0.085 0.000 0.745 157 E HN 0.512 nan 8.360 nan 0.000 0.458 158 R N -0.173 120.221 120.500 -0.176 0.000 2.073 158 R HA 0.004 4.331 4.340 -0.022 0.000 0.229 158 R C 2.343 178.513 176.300 -0.216 0.000 1.120 158 R CA 0.817 56.809 56.100 -0.179 0.000 0.967 158 R CB -0.075 30.119 30.300 -0.177 0.000 0.862 158 R HN 0.168 nan 8.270 nan 0.000 0.436 159 M N 0.873 120.295 119.600 -0.297 0.000 2.117 159 M HA -0.161 4.306 4.480 -0.022 0.000 0.262 159 M C 2.147 178.386 176.300 -0.102 0.000 1.065 159 M CA 1.575 56.739 55.300 -0.226 0.000 1.114 159 M CB -0.626 31.690 32.600 -0.473 0.000 1.361 159 M HN 0.008 nan 8.290 nan 0.000 0.408 160 K N 0.014 120.284 120.400 -0.218 0.000 2.148 160 K HA -0.205 4.102 4.320 -0.022 0.000 0.204 160 K C 1.499 178.035 176.600 -0.106 0.000 1.050 160 K CA 1.784 57.965 56.287 -0.177 0.000 0.942 160 K CB -0.023 32.242 32.500 -0.392 0.000 0.724 160 K HN 0.192 nan 8.250 nan 0.000 0.446 161 D N 0.154 120.475 120.400 -0.131 0.000 2.249 161 D HA -0.087 4.540 4.640 -0.022 0.000 0.205 161 D C 1.794 178.008 176.300 -0.144 0.000 0.962 161 D CA 0.959 54.896 54.000 -0.105 0.000 0.860 161 D CB 0.265 41.009 40.800 -0.093 0.000 0.955 161 D HN 0.137 nan 8.370 nan 0.000 0.505 162 K N -1.321 118.947 120.400 -0.219 0.000 2.202 162 K HA 0.013 4.320 4.320 -0.022 0.000 0.201 162 K C 0.063 176.267 176.600 -0.660 0.000 1.051 162 K CA 0.513 56.540 56.287 -0.434 0.000 0.977 162 K CB 0.331 32.526 32.500 -0.509 0.000 0.792 162 K HN 0.189 nan 8.250 nan 0.000 0.469 163 H N 0.334 119.412 119.070 0.012 0.000 2.379 163 H HA 0.162 4.705 4.556 -0.022 0.000 0.229 163 H C -2.160 173.248 175.328 0.132 0.000 1.423 163 H CA -1.802 54.294 56.048 0.080 0.000 1.375 163 H CB 1.364 31.188 29.762 0.103 0.000 1.592 163 H HN 0.177 nan 8.280 nan 0.000 0.507 164 P HA -0.187 nan 4.420 nan 0.000 0.216 164 P C 1.181 178.570 177.300 0.148 0.000 1.150 164 P CA 1.246 64.412 63.100 0.111 0.000 0.843 164 P CB 0.717 32.451 31.700 0.057 0.000 0.787 165 E N -1.060 119.242 120.200 0.169 0.000 2.072 165 E HA -0.162 4.175 4.350 -0.022 0.000 0.191 165 E C 2.025 178.747 176.600 0.202 0.000 0.985 165 E CA 0.817 57.308 56.400 0.152 0.000 0.801 165 E CB -0.613 29.166 29.700 0.132 0.000 0.750 165 E HN 0.219 nan 8.360 nan 0.000 0.452 166 F N 1.462 121.500 119.950 0.146 0.000 2.171 166 F HA -0.188 4.326 4.527 -0.022 0.000 0.300 166 F C 2.074 178.019 175.800 0.242 0.000 1.090 166 F CA 0.963 59.087 58.000 0.206 0.000 1.293 166 F CB -0.164 38.942 39.000 0.177 0.000 1.013 166 F HN -0.225 nan 8.300 nan 0.000 0.486 167 V N 0.576 120.594 119.914 0.173 0.000 2.427 167 V HA -0.307 3.799 4.120 -0.022 0.000 0.248 167 V C 2.433 178.550 176.094 0.038 0.000 1.051 167 V CA 2.169 64.519 62.300 0.083 0.000 1.048 167 V CB -0.832 31.101 31.823 0.184 0.000 0.666 167 V HN 0.484 nan 8.190 nan 0.000 0.456 168 Q N 0.192 120.031 119.800 0.065 0.000 2.124 168 Q HA -0.242 4.085 4.340 -0.022 0.000 0.202 168 Q C 2.427 178.443 176.000 0.027 0.000 0.977 168 Q CA 1.812 57.647 55.803 0.053 0.000 0.850 168 Q CB -0.098 28.673 28.738 0.056 0.000 0.901 168 Q HN 0.564 nan 8.270 nan 0.000 0.429 169 R N -0.260 120.234 120.500 -0.010 0.000 2.193 169 R HA 0.000 4.327 4.340 -0.022 0.000 0.213 169 R C 2.095 178.425 176.300 0.050 0.000 1.055 169 R CA 0.338 56.407 56.100 -0.052 0.000 0.995 169 R CB 0.058 30.157 30.300 -0.334 0.000 0.893 169 R HN 0.313 nan 8.270 nan 0.000 0.459 170 L N 0.404 121.624 121.223 -0.005 0.000 2.005 170 L HA -0.122 4.205 4.340 -0.022 0.000 0.207 170 L C 2.208 179.071 176.870 -0.011 0.000 1.072 170 L CA 1.499 56.316 54.840 -0.039 0.000 0.744 170 L CB -0.321 41.547 42.059 -0.319 0.000 0.895 170 L HN 0.259 nan 8.230 nan 0.000 0.433 171 E N -0.305 119.890 120.200 -0.009 0.000 2.106 171 E HA -0.278 4.059 4.350 -0.022 0.000 0.192 171 E C 1.985 178.580 176.600 -0.008 0.000 0.984 171 E CA 1.304 57.704 56.400 0.000 0.000 0.806 171 E CB 0.033 29.754 29.700 0.034 0.000 0.750 171 E HN 0.484 nan 8.360 nan 0.000 0.458 172 E N 0.196 120.395 120.200 -0.001 0.000 2.047 172 E HA -0.196 4.141 4.350 -0.022 0.000 0.191 172 E C 1.538 178.019 176.600 -0.198 0.000 0.987 172 E CA 1.219 57.568 56.400 -0.086 0.000 0.799 172 E CB 0.050 29.706 29.700 -0.074 0.000 0.752 172 E HN 0.321 nan 8.360 nan 0.000 0.449 173 H N -0.800 118.248 119.070 -0.037 0.000 2.553 173 H HA 0.305 4.848 4.556 -0.022 0.000 0.276 173 H C 0.919 176.263 175.328 0.026 0.000 0.979 173 H CA 0.620 56.661 56.048 -0.011 0.000 1.268 173 H CB 0.918 30.658 29.762 -0.036 0.000 1.450 173 H HN 0.400 nan 8.280 nan 0.000 0.527 174 G N 0.255 109.132 108.800 0.128 0.000 2.593 174 G HA2 -0.248 3.699 3.960 -0.022 0.000 0.237 174 G HA3 -0.248 3.699 3.960 -0.022 0.000 0.237 174 G C -0.768 174.147 174.900 0.024 0.000 1.312 174 G CA -0.144 44.983 45.100 0.045 0.000 0.896 174 G HN 0.238 nan 8.290 nan 0.000 0.574 175 L N -1.148 120.036 121.223 -0.065 0.000 2.371 175 L HA 0.764 5.091 4.340 -0.022 0.000 0.262 175 L C -0.672 176.048 176.870 -0.251 0.000 1.006 175 L CA -1.078 53.617 54.840 -0.243 0.000 0.818 175 L CB 2.005 43.766 42.059 -0.497 0.000 1.354 175 L HN 0.547 nan 8.230 nan 0.000 0.415 176 L N 1.793 122.822 121.223 -0.323 0.000 2.333 176 L HA 0.491 4.817 4.340 -0.022 0.000 0.280 176 L C -1.207 175.473 176.870 -0.317 0.000 1.004 176 L CA -0.146 54.586 54.840 -0.180 0.000 0.820 176 L CB 1.194 43.221 42.059 -0.054 0.000 1.247 176 L HN 0.241 nan 8.230 nan 0.000 0.416 177 Y N 3.657 123.992 120.300 0.058 0.000 2.331 177 Y HA 0.604 5.141 4.550 -0.021 0.000 0.338 177 Y C -0.067 175.938 175.900 0.174 0.000 0.976 177 Y CA -0.794 57.372 58.100 0.109 0.000 1.137 177 Y CB 1.647 40.206 38.460 0.165 0.000 1.172 177 Y HN 0.211 nan 8.280 nan 0.000 0.478 178 V N 4.924 125.031 119.914 0.322 0.000 2.513 178 V HA 0.605 4.712 4.120 -0.022 0.000 0.299 178 V C -0.288 175.984 176.094 0.296 0.000 1.035 178 V CA -1.131 61.317 62.300 0.247 0.000 0.889 178 V CB 1.784 33.697 31.823 0.150 0.000 0.988 178 V HN 0.687 nan 8.190 nan 0.000 0.440 179 R N 2.671 123.287 120.500 0.192 0.000 2.538 179 R HA 0.630 4.957 4.340 -0.022 0.000 0.292 179 R C -1.653 174.694 176.300 0.079 0.000 1.008 179 R CA -0.599 55.573 56.100 0.120 0.000 0.896 179 R CB 2.501 32.823 30.300 0.037 0.000 1.187 179 R HN 0.520 nan 8.270 nan 0.000 0.440 180 V N 6.126 126.082 119.914 0.069 0.000 2.277 180 V HA 0.293 4.400 4.120 -0.022 0.000 0.269 180 V C -0.019 176.114 176.094 0.064 0.000 1.036 180 V CA -0.611 61.730 62.300 0.068 0.000 0.821 180 V CB 0.783 32.646 31.823 0.067 0.000 1.052 180 V HN 0.499 nan 8.190 nan 0.000 0.462 181 L N 2.782 124.056 121.223 0.086 0.000 2.334 181 L HA 0.992 5.319 4.340 -0.022 0.000 0.275 181 L C 0.668 177.650 176.870 0.187 0.000 1.036 181 L CA -0.439 54.462 54.840 0.102 0.000 0.807 181 L CB 1.210 43.322 42.059 0.088 0.000 1.231 181 L HN 0.506 nan 8.230 nan 0.000 0.438 182 G N 0.572 109.463 108.800 0.152 0.000 2.563 182 G HA2 0.161 4.108 3.960 -0.022 0.000 0.283 182 G HA3 0.161 4.108 3.960 -0.022 0.000 0.283 182 G C 0.317 175.376 174.900 0.265 0.000 1.309 182 G CA -0.076 45.138 45.100 0.190 0.000 1.022 182 G HN 0.954 nan 8.290 nan 0.000 0.501 183 E N -1.145 119.181 120.200 0.211 0.000 2.122 183 E HA -0.028 4.309 4.350 -0.022 0.000 0.190 183 E C 0.076 176.537 176.600 -0.232 0.000 0.977 183 E CA 0.375 56.764 56.400 -0.018 0.000 0.820 183 E CB 0.141 29.911 29.700 0.115 0.000 0.770 183 E HN 0.443 nan 8.360 nan 0.000 0.462 184 D N 0.445 120.790 120.400 -0.091 0.000 2.511 184 D HA 0.171 4.798 4.640 -0.022 0.000 0.276 184 D C -0.676 175.576 176.300 -0.079 0.000 1.220 184 D CA -0.189 53.749 54.000 -0.103 0.000 1.077 184 D CB 0.690 41.455 40.800 -0.059 0.000 1.126 184 D HN 0.031 nan 8.370 nan 0.000 0.583 185 D N 0.676 121.033 120.400 -0.072 0.000 2.425 185 D HA 0.134 4.761 4.640 -0.022 0.000 0.240 185 D C -0.781 175.493 176.300 -0.043 0.000 1.080 185 D CA -0.367 53.596 54.000 -0.061 0.000 0.836 185 D CB 1.543 42.300 40.800 -0.071 0.000 1.125 185 D HN 0.112 nan 8.370 nan 0.000 0.525 186 D N 2.783 123.162 120.400 -0.035 0.000 2.325 186 D HA 0.141 4.768 4.640 -0.022 0.000 0.251 186 D C -1.577 174.705 176.300 -0.030 0.000 1.196 186 D CA -1.886 52.098 54.000 -0.027 0.000 0.866 186 D CB 1.955 42.743 40.800 -0.021 0.000 1.101 186 D HN -0.022 nan 8.370 nan 0.000 0.476 187 P HA -0.076 nan 4.420 nan 0.000 0.217 187 P C 0.288 177.575 177.300 -0.022 0.000 1.150 187 P CA 0.779 63.865 63.100 -0.023 0.000 0.832 187 P CB 0.146 31.835 31.700 -0.019 0.000 0.787 188 S N -1.307 114.381 115.700 -0.021 0.000 3.965 188 S HA 0.472 4.929 4.470 -0.022 0.000 0.195 188 S C 0.113 174.700 174.600 -0.022 0.000 1.449 188 S CA -0.445 57.744 58.200 -0.020 0.000 0.965 188 S CB -0.690 62.501 63.200 -0.016 0.000 1.459 188 S HN -0.031 nan 8.310 nan 0.000 0.476 189 S N 2.121 117.804 115.700 -0.029 0.000 2.592 189 S HA 0.466 4.923 4.470 -0.022 0.000 0.275 189 S C -2.174 172.395 174.600 -0.051 0.000 1.169 189 S CA -1.092 57.087 58.200 -0.036 0.000 0.958 189 S CB 1.513 64.689 63.200 -0.040 0.000 1.095 189 S HN 0.251 nan 8.310 nan 0.000 0.471 190 P HA 0.021 nan 4.420 nan 0.000 0.221 190 P C 0.734 177.952 177.300 -0.136 0.000 1.145 190 P CA 1.023 64.082 63.100 -0.069 0.000 0.795 190 P CB -0.271 31.406 31.700 -0.038 0.000 0.775 191 I N -5.528 114.947 120.570 -0.158 0.000 3.241 191 I HA 0.497 4.654 4.170 -0.022 0.000 0.333 191 I C 1.286 177.312 176.117 -0.152 0.000 1.534 191 I CA -0.567 60.594 61.300 -0.230 0.000 0.979 191 I CB 0.170 37.952 38.000 -0.364 0.000 1.497 191 I HN -0.316 nan 8.210 nan 0.000 0.530 192 G N 1.401 110.138 108.800 -0.106 0.000 2.509 192 G HA2 -0.145 3.802 3.960 -0.022 0.000 0.218 192 G HA3 -0.145 3.802 3.960 -0.022 0.000 0.218 192 G C 0.957 175.810 174.900 -0.078 0.000 1.124 192 G CA -0.168 44.887 45.100 -0.075 0.000 0.776 192 G HN 0.506 nan 8.290 nan 0.000 0.547 193 R N 0.849 121.288 120.500 -0.102 0.000 2.502 193 R HA 0.283 4.610 4.340 -0.022 0.000 0.292 193 R C 0.654 176.893 176.300 -0.102 0.000 0.998 193 R CA 0.310 56.345 56.100 -0.110 0.000 1.056 193 R CB 0.112 30.330 30.300 -0.135 0.000 0.939 193 R HN 0.121 nan 8.270 nan 0.000 0.411 194 G N 3.390 112.133 108.800 -0.095 0.000 2.511 194 G HA2 0.066 4.013 3.960 -0.022 0.000 0.316 194 G HA3 0.066 4.013 3.960 -0.022 0.000 0.316 194 G C 0.786 175.652 174.900 -0.057 0.000 1.210 194 G CA -0.552 44.521 45.100 -0.045 0.000 0.969 194 G HN 0.993 nan 8.290 nan 0.000 0.492 195 W N 0.156 121.465 121.300 0.016 0.000 2.341 195 W HA -0.071 4.576 4.660 -0.022 0.000 0.283 195 W C 1.138 177.716 176.519 0.098 0.000 1.215 195 W CA 0.708 58.092 57.345 0.065 0.000 1.211 195 W CB -0.330 29.371 29.460 0.402 0.000 1.131 195 W HN 0.314 nan 8.180 nan 0.000 0.552 196 K N 1.312 121.404 120.400 -0.512 0.000 1.973 196 K HA -0.098 4.209 4.320 -0.022 0.000 0.212 196 K C 2.071 178.566 176.600 -0.174 0.000 1.047 196 K CA 1.809 57.795 56.287 -0.501 0.000 0.937 196 K CB -1.046 31.096 32.500 -0.598 0.000 0.721 196 K HN 0.032 nan 8.250 nan 0.000 0.440 197 S N 0.802 116.391 115.700 -0.185 0.000 2.607 197 S HA -0.013 4.444 4.470 -0.022 0.000 0.224 197 S C 1.500 176.006 174.600 -0.155 0.000 0.969 197 S CA 0.718 58.841 58.200 -0.128 0.000 0.927 197 S CB 0.020 63.150 63.200 -0.117 0.000 0.772 197 S HN 0.339 nan 8.310 nan 0.000 0.533 198 T N 0.732 115.135 114.554 -0.252 0.000 3.004 198 T HA 0.189 4.526 4.350 -0.022 0.000 0.243 198 T C 0.501 174.912 174.700 -0.482 0.000 1.020 198 T CA 0.528 62.334 62.100 -0.491 0.000 1.145 198 T CB -0.113 68.222 68.868 -0.889 0.000 0.876 198 T HN 0.406 nan 8.240 nan 0.000 0.449 199 F N 1.422 121.453 119.950 0.135 0.000 2.708 199 F HA 0.517 5.030 4.527 -0.022 0.000 0.300 199 F C 0.300 176.184 175.800 0.139 0.000 1.118 199 F CA -1.147 56.938 58.000 0.143 0.000 1.307 199 F CB -0.873 38.248 39.000 0.203 0.000 0.986 199 F HN -0.077 nan 8.300 nan 0.000 0.522 200 L N 1.170 122.501 121.223 0.180 0.000 3.954 200 L HA -0.294 4.033 4.340 -0.022 0.000 0.462 200 L C -0.545 176.444 176.870 0.198 0.000 1.195 200 L CA 0.626 55.548 54.840 0.137 0.000 0.739 200 L CB -2.309 39.814 42.059 0.107 0.000 1.599 200 L HN 0.368 nan 8.230 nan 0.000 0.838 201 T N -2.929 111.774 114.554 0.249 0.000 2.885 201 T HA 0.395 4.732 4.350 -0.022 0.000 0.322 201 T C 0.486 175.386 174.700 0.334 0.000 1.387 201 T CA -0.306 61.993 62.100 0.332 0.000 1.041 201 T CB 1.430 70.503 68.868 0.342 0.000 1.287 201 T HN 0.350 nan 8.240 nan 0.000 0.491 202 H N -0.497 118.669 119.070 0.160 0.000 2.654 202 H HA 0.265 4.808 4.556 -0.022 0.000 0.264 202 H C 0.062 175.629 175.328 0.397 0.000 0.954 202 H CA -0.146 55.972 56.048 0.117 0.000 1.199 202 H CB 0.047 29.829 29.762 0.033 0.000 1.446 202 H HN 0.543 nan 8.280 nan 0.000 0.516 203 D N 1.658 121.992 120.400 -0.110 0.000 2.312 203 D HA 0.083 4.710 4.640 -0.022 0.000 0.252 203 D C 0.992 177.359 176.300 0.112 0.000 1.150 203 D CA -0.279 53.671 54.000 -0.083 0.000 0.870 203 D CB 1.392 42.063 40.800 -0.215 0.000 1.153 203 D HN 0.035 nan 8.370 nan 0.000 0.457 204 K N 2.556 122.893 120.400 -0.106 0.000 2.148 204 K HA -0.085 4.222 4.320 -0.022 0.000 0.204 204 K C 1.317 178.006 176.600 0.148 0.000 1.050 204 K CA 0.627 56.770 56.287 -0.239 0.000 0.942 204 K CB 0.022 31.974 32.500 -0.914 0.000 0.724 204 K HN 0.475 nan 8.250 nan 0.000 0.446 205 N N 1.366 120.095 118.700 0.048 0.000 2.106 205 N HA -0.147 4.580 4.740 -0.022 0.000 0.188 205 N C 1.907 177.446 175.510 0.048 0.000 1.029 205 N CA 0.875 53.962 53.050 0.062 0.000 0.848 205 N CB -0.262 38.234 38.487 0.015 0.000 1.007 205 N HN 0.058 nan 8.380 nan 0.000 0.423 206 L N 1.589 122.840 121.223 0.047 0.000 2.017 206 L HA -0.032 4.295 4.340 -0.022 0.000 0.208 206 L C 2.242 179.145 176.870 0.055 0.000 1.073 206 L CA 1.587 56.455 54.840 0.047 0.000 0.745 206 L CB -0.985 41.109 42.059 0.058 0.000 0.894 206 L HN 0.111 nan 8.230 nan 0.000 0.432 207 A N 0.245 123.152 122.820 0.145 0.000 1.873 207 A HA -0.302 4.005 4.320 -0.022 0.000 0.218 207 A C 2.142 179.573 177.584 -0.256 0.000 1.193 207 A CA 2.165 54.290 52.037 0.147 0.000 0.629 207 A CB -0.969 18.340 19.000 0.515 0.000 0.826 207 A HN 0.757 nan 8.150 nan 0.000 0.447 208 E N -0.556 119.530 120.200 -0.189 0.000 2.204 208 E HA -0.263 4.073 4.350 -0.022 0.000 0.194 208 E C 2.040 178.471 176.600 -0.282 0.000 0.989 208 E CA 1.175 57.357 56.400 -0.364 0.000 0.824 208 E CB -0.406 29.123 29.700 -0.285 0.000 0.756 208 E HN 0.811 nan 8.360 nan 0.000 0.477 209 Q N 1.140 120.843 119.800 -0.162 0.000 2.079 209 Q HA -0.117 4.210 4.340 -0.022 0.000 0.200 209 Q C 2.231 178.151 176.000 -0.134 0.000 0.974 209 Q CA 1.220 56.956 55.803 -0.112 0.000 0.840 209 Q CB 0.114 28.822 28.738 -0.050 0.000 0.898 209 Q HN 0.251 nan 8.270 nan 0.000 0.430 210 R N -0.360 120.043 120.500 -0.162 0.000 2.092 210 R HA -0.032 4.295 4.340 -0.022 0.000 0.231 210 R C 2.243 178.411 176.300 -0.220 0.000 1.119 210 R CA 0.972 56.998 56.100 -0.124 0.000 0.970 210 R CB -0.222 30.072 30.300 -0.010 0.000 0.864 210 R HN 0.245 nan 8.270 nan 0.000 0.440 211 A N 0.662 123.140 122.820 -0.570 0.000 1.969 211 A HA -0.065 4.242 4.320 -0.022 0.000 0.218 211 A C 2.248 179.707 177.584 -0.208 0.000 1.169 211 A CA 1.003 52.725 52.037 -0.526 0.000 0.635 211 A CB -0.210 18.244 19.000 -0.910 0.000 0.810 211 A HN 0.098 nan 8.150 nan 0.000 0.445 212 V N 0.541 120.334 119.914 -0.201 0.000 2.548 212 V HA -0.177 3.929 4.120 -0.022 0.000 0.249 212 V C 1.918 177.977 176.094 -0.059 0.000 1.055 212 V CA 1.972 64.205 62.300 -0.112 0.000 1.065 212 V CB -0.665 31.093 31.823 -0.108 0.000 0.681 212 V HN 0.492 nan 8.190 nan 0.000 0.462 213 D N 0.489 120.857 120.400 -0.053 0.000 2.178 213 D HA -0.096 4.531 4.640 -0.022 0.000 0.201 213 D C 1.698 178.002 176.300 0.007 0.000 0.980 213 D CA 1.096 55.086 54.000 -0.016 0.000 0.842 213 D CB -0.095 40.702 40.800 -0.004 0.000 0.948 213 D HN 0.362 nan 8.370 nan 0.000 0.472 214 L N 0.224 121.455 121.223 0.014 0.000 2.660 214 L HA 0.183 4.510 4.340 -0.022 0.000 0.238 214 L C 0.887 177.784 176.870 0.045 0.000 1.161 214 L CA -0.110 54.761 54.840 0.050 0.000 0.937 214 L CB -0.424 41.696 42.059 0.102 0.000 1.122 214 L HN -0.023 nan 8.230 nan 0.000 0.435 215 G N 1.433 110.245 108.800 0.021 0.000 2.374 215 G HA2 -0.302 3.645 3.960 -0.022 0.000 0.289 215 G HA3 -0.302 3.645 3.960 -0.022 0.000 0.289 215 G C -0.413 174.506 174.900 0.031 0.000 1.004 215 G CA 0.562 45.677 45.100 0.024 0.000 1.292 215 G HN 0.359 nan 8.290 nan 0.000 0.502 216 M N -0.238 119.362 119.600 0.000 0.000 2.373 216 M HA 0.470 4.936 4.480 -0.022 0.000 0.290 216 M C -1.047 175.218 176.300 -0.058 0.000 1.143 216 M CA -0.879 54.422 55.300 0.001 0.000 0.949 216 M CB 1.174 33.794 32.600 0.034 0.000 1.756 216 M HN 0.125 nan 8.290 nan 0.000 0.494 217 K N 3.880 124.249 120.400 -0.051 0.000 2.258 217 K HA 0.533 4.840 4.320 -0.022 0.000 0.284 217 K C -1.164 175.346 176.600 -0.149 0.000 1.051 217 K CA -0.462 55.769 56.287 -0.095 0.000 0.923 217 K CB 1.573 34.037 32.500 -0.060 0.000 1.046 217 K HN 0.650 nan 8.250 nan 0.000 0.474 218 L N 2.942 124.011 121.223 -0.257 0.000 2.298 218 L HA 0.288 4.615 4.340 -0.022 0.000 0.284 218 L C -0.586 175.978 176.870 -0.510 0.000 1.013 218 L CA -0.355 54.237 54.840 -0.412 0.000 0.824 218 L CB 1.095 42.794 42.059 -0.600 0.000 1.221 218 L HN 0.678 nan 8.230 nan 0.000 0.418 219 E N 4.215 124.165 120.200 -0.418 0.000 2.204 219 E HA 0.221 4.558 4.350 -0.022 0.000 0.276 219 E C -1.673 174.703 176.600 -0.372 0.000 0.974 219 E CA -0.724 55.485 56.400 -0.319 0.000 0.815 219 E CB 0.997 30.620 29.700 -0.128 0.000 1.119 219 E HN 0.614 nan 8.360 nan 0.000 0.393 220 W N 4.037 125.278 121.300 -0.098 0.000 2.288 220 W HA 0.183 4.829 4.660 -0.022 0.000 0.325 220 W C 0.195 176.675 176.519 -0.063 0.000 1.019 220 W CA -0.907 56.363 57.345 -0.125 0.000 1.403 220 W CB 1.279 30.643 29.460 -0.159 0.000 1.226 220 W HN 0.437 nan 8.180 nan 0.000 0.391 221 T N -1.572 113.129 114.554 0.246 0.000 2.898 221 T HA 0.003 4.340 4.350 -0.022 0.000 0.301 221 T C 0.972 175.755 174.700 0.139 0.000 1.049 221 T CA -0.409 61.784 62.100 0.156 0.000 1.095 221 T CB 1.695 70.642 68.868 0.131 0.000 0.976 221 T HN 0.609 nan 8.240 nan 0.000 0.539 222 E N 0.689 120.944 120.200 0.093 0.000 2.338 222 E HA -0.161 4.176 4.350 -0.022 0.000 0.197 222 E C 1.072 177.713 176.600 0.067 0.000 1.007 222 E CA 0.959 57.399 56.400 0.066 0.000 0.849 222 E CB -0.056 29.673 29.700 0.049 0.000 0.774 222 E HN 0.828 nan 8.360 nan 0.000 0.506 223 D N -1.009 119.443 120.400 0.086 0.000 2.352 223 D HA 0.023 4.650 4.640 -0.022 0.000 0.236 223 D C 1.056 177.425 176.300 0.115 0.000 1.148 223 D CA 0.606 54.658 54.000 0.086 0.000 0.844 223 D CB 0.215 41.065 40.800 0.082 0.000 0.933 223 D HN 0.291 nan 8.370 nan 0.000 0.507 224 G N -0.266 108.609 108.800 0.125 0.000 2.189 224 G HA2 -0.256 3.691 3.960 -0.022 0.000 0.267 224 G HA3 -0.256 3.691 3.960 -0.022 0.000 0.267 224 G C 0.666 175.762 174.900 0.327 0.000 0.975 224 G CA 0.266 45.469 45.100 0.172 0.000 0.644 224 G HN 0.766 nan 8.290 nan 0.000 0.537 225 G N -0.600 108.381 108.800 0.302 0.000 2.714 225 G HA2 0.895 4.842 3.960 -0.022 0.000 0.197 225 G HA3 0.895 4.842 3.960 -0.022 0.000 0.197 225 G C 0.019 175.173 174.900 0.423 0.000 1.449 225 G CA 0.586 45.918 45.100 0.386 0.000 1.065 225 G HN 1.813 nan 8.290 nan 0.000 0.575 226 A N -1.157 121.833 122.820 0.282 0.000 2.582 226 A HA 0.647 4.954 4.320 -0.022 0.000 0.297 226 A C -0.954 176.650 177.584 0.033 0.000 1.059 226 A CA -0.540 51.548 52.037 0.084 0.000 0.705 226 A CB 1.494 20.428 19.000 -0.110 0.000 1.279 226 A HN 0.685 nan 8.150 nan 0.000 0.404 227 K N 1.267 121.637 120.400 -0.049 0.000 2.323 227 K HA 0.702 5.009 4.320 -0.022 0.000 0.259 227 K C -0.560 176.010 176.600 -0.049 0.000 0.947 227 K CA -0.019 56.261 56.287 -0.011 0.000 0.819 227 K CB 1.453 33.956 32.500 0.004 0.000 1.109 227 K HN 0.938 nan 8.250 nan 0.000 0.429 228 T N -0.253 114.308 114.554 0.011 0.000 2.856 228 T HA 0.564 4.901 4.350 -0.022 0.000 0.283 228 T C -0.643 174.096 174.700 0.065 0.000 1.008 228 T CA -0.760 61.352 62.100 0.019 0.000 0.997 228 T CB 1.554 70.470 68.868 0.079 0.000 0.992 228 T HN 0.188 nan 8.240 nan 0.000 0.454 229 V N 4.076 124.021 119.914 0.051 0.000 2.588 229 V HA 0.583 4.690 4.120 -0.022 0.000 0.304 229 V C -0.380 175.773 176.094 0.098 0.000 1.042 229 V CA -0.870 61.481 62.300 0.084 0.000 0.877 229 V CB 1.815 33.668 31.823 0.050 0.000 0.996 229 V HN 1.051 nan 8.190 nan 0.000 0.425 230 M N 3.852 123.550 119.600 0.162 0.000 2.321 230 M HA 0.787 5.254 4.480 -0.022 0.000 0.315 230 M C 0.092 176.502 176.300 0.182 0.000 1.052 230 M CA 0.388 55.794 55.300 0.176 0.000 0.936 230 M CB 1.798 34.539 32.600 0.236 0.000 1.639 230 M HN 1.032 nan 8.290 nan 0.000 0.433 231 G N 4.248 113.125 108.800 0.129 0.000 2.384 231 G HA2 -0.007 3.940 3.960 -0.022 0.000 0.668 231 G HA3 -0.007 3.940 3.960 -0.022 0.000 0.668 231 G C -3.274 171.663 174.900 0.062 0.000 1.280 231 G CA -1.101 44.062 45.100 0.104 0.000 0.992 231 G HN 0.577 nan 8.290 nan 0.000 0.512 232 P HA 0.537 nan 4.420 nan 0.000 0.271 232 P C -0.062 177.273 177.300 0.059 0.000 1.216 232 P CA 0.161 63.292 63.100 0.051 0.000 0.771 232 P CB 0.735 32.460 31.700 0.042 0.000 0.864 233 I N -0.740 119.875 120.570 0.074 0.000 2.865 233 I HA 0.603 4.760 4.170 -0.022 0.000 0.302 233 I C -2.999 173.151 176.117 0.056 0.000 1.140 233 I CA -3.577 57.772 61.300 0.082 0.000 1.021 233 I CB 2.111 40.194 38.000 0.137 0.000 1.233 233 I HN 0.021 nan 8.210 nan 0.000 0.427 234 P HA 0.172 nan 4.420 nan 0.000 0.269 234 P C -0.099 177.188 177.300 -0.022 0.000 1.215 234 P CA -0.109 62.988 63.100 -0.004 0.000 0.780 234 P CB 0.948 32.643 31.700 -0.008 0.000 0.898 235 A N 2.006 124.764 122.820 -0.104 0.000 2.431 235 A HA 0.333 4.640 4.320 -0.022 0.000 0.239 235 A C 0.400 177.810 177.584 -0.290 0.000 1.230 235 A CA 0.294 52.195 52.037 -0.227 0.000 0.928 235 A CB -0.255 18.522 19.000 -0.373 0.000 1.006 235 A HN 0.465 nan 8.150 nan 0.000 0.520 236 I N 0.684 121.167 120.570 -0.145 0.000 2.534 236 I HA 0.264 4.421 4.170 -0.022 0.000 0.286 236 I C -0.649 175.446 176.117 -0.038 0.000 1.094 236 I CA -0.328 60.921 61.300 -0.085 0.000 1.055 236 I CB 2.133 40.118 38.000 -0.024 0.000 1.225 236 I HN 0.054 nan 8.210 nan 0.000 0.435 237 K N 3.987 124.372 120.400 -0.025 0.000 2.288 237 K HA 0.518 4.825 4.320 -0.022 0.000 0.234 237 K C -1.440 175.263 176.600 0.172 0.000 1.037 237 K CA -0.927 55.377 56.287 0.029 0.000 0.914 237 K CB 1.748 34.147 32.500 -0.169 0.000 1.197 237 K HN 0.341 nan 8.250 nan 0.000 0.471 238 Y N 1.331 121.722 120.300 0.151 0.000 2.338 238 Y HA 0.122 4.659 4.550 -0.022 0.000 0.328 238 Y C -0.932 175.015 175.900 0.078 0.000 0.965 238 Y CA -1.182 56.964 58.100 0.075 0.000 1.208 238 Y CB 0.958 39.409 38.460 -0.015 0.000 1.132 238 Y HN 0.481 nan 8.280 nan 0.000 0.469 239 D N 5.220 125.421 120.400 -0.332 0.000 2.346 239 D HA -0.001 4.626 4.640 -0.022 0.000 0.260 239 D C 0.724 176.561 176.300 -0.771 0.000 1.252 239 D CA 0.509 54.220 54.000 -0.481 0.000 0.895 239 D CB 0.934 41.619 40.800 -0.191 0.000 1.097 239 D HN 0.696 nan 8.370 nan 0.000 0.489 240 E N 1.866 121.639 120.200 -0.712 0.000 2.072 240 E HA -0.147 4.190 4.350 -0.022 0.000 0.190 240 E C 1.918 178.327 176.600 -0.318 0.000 0.982 240 E CA 0.844 56.995 56.400 -0.415 0.000 0.803 240 E CB -0.296 29.238 29.700 -0.277 0.000 0.755 240 E HN 0.613 nan 8.360 nan 0.000 0.453 241 S N 0.960 116.454 115.700 -0.343 0.000 2.419 241 S HA -0.121 4.336 4.470 -0.022 0.000 0.235 241 S C 1.725 176.262 174.600 -0.106 0.000 1.019 241 S CA 0.871 58.975 58.200 -0.161 0.000 0.982 241 S CB -0.158 62.953 63.200 -0.149 0.000 0.789 241 S HN 0.173 nan 8.310 nan 0.000 0.490 242 R N 0.565 120.910 120.500 -0.258 0.000 2.543 242 R HA 0.289 4.616 4.340 -0.022 0.000 0.323 242 R C -0.629 175.512 176.300 -0.264 0.000 1.002 242 R CA 0.040 55.991 56.100 -0.249 0.000 1.106 242 R CB -0.160 29.942 30.300 -0.330 0.000 1.280 242 R HN 0.384 nan 8.270 nan 0.000 0.549 243 N N 2.497 120.997 118.700 -0.333 0.000 2.686 243 N HA -0.246 4.481 4.740 -0.022 0.000 0.261 243 N C -0.983 174.307 175.510 -0.367 0.000 1.001 243 N CA 1.156 54.009 53.050 -0.328 0.000 0.764 243 N CB -0.752 37.723 38.487 -0.020 0.000 0.898 243 N HN 0.493 nan 8.380 nan 0.000 0.544 244 R N -1.892 118.193 120.500 -0.691 0.000 2.710 244 R HA 0.454 4.780 4.340 -0.022 0.000 0.270 244 R C -1.192 174.914 176.300 -0.324 0.000 1.021 244 R CA -1.209 54.692 56.100 -0.331 0.000 0.889 244 R CB 1.505 31.670 30.300 -0.224 0.000 1.243 244 R HN -0.090 nan 8.270 nan 0.000 0.464 245 K N 1.355 121.681 120.400 -0.123 0.000 2.218 245 K HA 0.338 4.645 4.320 -0.022 0.000 0.276 245 K C -0.137 176.325 176.600 -0.230 0.000 1.022 245 K CA -0.645 55.493 56.287 -0.248 0.000 0.946 245 K CB 1.630 33.721 32.500 -0.682 0.000 1.000 245 K HN 0.486 nan 8.250 nan 0.000 0.468 246 V N -0.613 119.257 119.914 -0.073 0.000 2.604 246 V HA 0.293 4.400 4.120 -0.022 0.000 0.305 246 V C -0.310 175.928 176.094 0.240 0.000 1.043 246 V CA -1.112 61.277 62.300 0.148 0.000 0.888 246 V CB 1.559 33.512 31.823 0.216 0.000 0.995 246 V HN 0.915 nan 8.190 nan 0.000 0.429 247 W N 5.271 126.691 121.300 0.201 0.000 1.319 247 W HA 0.270 4.916 4.660 -0.022 0.000 0.506 247 W C -0.805 175.839 176.519 0.208 0.000 0.626 247 W CA -0.510 56.966 57.345 0.218 0.000 2.268 247 W CB 0.208 29.776 29.460 0.181 0.000 1.536 247 W HN 0.724 nan 8.180 nan 0.000 0.199 248 F N 6.117 125.996 119.950 -0.119 0.000 2.406 248 F HA 0.145 4.659 4.527 -0.022 0.000 0.358 248 F C 0.032 175.663 175.800 -0.283 0.000 1.161 248 F CA 0.155 57.930 58.000 -0.374 0.000 1.185 248 F CB -0.362 38.217 39.000 -0.702 0.000 1.421 248 F HN 0.319 nan 8.300 nan 0.000 0.576 249 N N 0.245 118.815 118.700 -0.216 0.000 3.441 249 N HA 0.348 5.075 4.740 -0.022 0.000 0.313 249 N C -1.284 174.178 175.510 -0.081 0.000 1.526 249 N CA -0.794 52.172 53.050 -0.140 0.000 0.871 249 N CB 0.990 39.373 38.487 -0.173 0.000 1.779 249 N HN -0.121 nan 8.380 nan 0.000 0.529 250 S N -0.903 114.806 115.700 0.015 0.000 2.977 250 S HA 0.196 4.653 4.470 -0.022 0.000 0.250 250 S C 0.664 175.280 174.600 0.027 0.000 1.005 250 S CA -0.550 57.648 58.200 -0.003 0.000 1.081 250 S CB -0.451 62.664 63.200 -0.141 0.000 1.018 250 S HN 0.576 nan 8.310 nan 0.000 0.539 251 M N 1.218 120.846 119.600 0.046 0.000 2.126 251 M HA -0.104 4.363 4.480 -0.022 0.000 0.259 251 M C 1.725 178.015 176.300 -0.016 0.000 1.073 251 M CA 2.151 57.439 55.300 -0.020 0.000 1.103 251 M CB -0.377 32.209 32.600 -0.023 0.000 1.284 251 M HN 0.242 nan 8.290 nan 0.000 0.420 252 V N 1.194 121.143 119.914 0.058 0.000 2.282 252 V HA -0.322 3.785 4.120 -0.022 0.000 0.249 252 V C 2.718 178.822 176.094 0.016 0.000 1.057 252 V CA 2.080 64.397 62.300 0.030 0.000 1.032 252 V CB -1.755 30.107 31.823 0.065 0.000 0.645 252 V HN 0.719 nan 8.190 nan 0.000 0.447 253 A N 0.150 122.974 122.820 0.008 0.000 1.859 253 A HA -0.242 4.065 4.320 -0.022 0.000 0.217 253 A C 2.439 179.904 177.584 -0.199 0.000 1.198 253 A CA 2.787 54.807 52.037 -0.028 0.000 0.629 253 A CB -1.098 17.904 19.000 0.003 0.000 0.830 253 A HN 0.639 nan 8.150 nan 0.000 0.446 254 A N -2.468 120.013 122.820 -0.565 0.000 1.930 254 A HA -0.091 4.216 4.320 -0.022 0.000 0.217 254 A C 2.123 179.484 177.584 -0.371 0.000 1.175 254 A CA 1.603 52.941 52.037 -1.165 0.000 0.627 254 A CB -0.726 17.291 19.000 -1.639 0.000 0.815 254 A HN 0.695 nan 8.150 nan 0.000 0.443 255 Y N 1.260 121.381 120.300 -0.299 0.000 2.497 255 Y HA -0.126 4.411 4.550 -0.022 0.000 0.292 255 Y C 2.532 178.371 175.900 -0.102 0.000 1.137 255 Y CA 1.957 59.956 58.100 -0.169 0.000 1.285 255 Y CB 0.144 38.500 38.460 -0.174 0.000 0.991 255 Y HN 0.478 nan 8.280 nan 0.000 0.556 256 T N -6.077 108.476 114.554 -0.002 0.000 2.964 256 T HA 0.270 4.607 4.350 -0.022 0.000 0.249 256 T C 1.648 176.372 174.700 0.041 0.000 1.000 256 T CA 0.501 62.603 62.100 0.003 0.000 0.992 256 T CB 0.036 68.916 68.868 0.020 0.000 1.087 256 T HN 0.132 nan 8.240 nan 0.000 0.489 257 G N -0.215 108.639 108.800 0.090 0.000 3.377 257 G HA2 0.298 4.245 3.960 -0.022 0.000 0.257 257 G HA3 0.298 4.245 3.960 -0.022 0.000 0.257 257 G C -0.394 174.731 174.900 0.375 0.000 1.038 257 G CA -0.522 44.691 45.100 0.189 0.000 0.809 257 G HN 0.356 nan 8.290 nan 0.000 0.526 258 W N 2.082 123.375 121.300 -0.011 0.000 1.818 258 W HA 0.593 5.239 4.660 -0.022 0.000 0.334 258 W C 0.162 176.671 176.519 -0.017 0.000 0.753 258 W CA -1.675 55.666 57.345 -0.007 0.000 1.826 258 W CB 0.000 29.471 29.460 0.019 0.000 2.001 258 W HN 0.092 nan 8.180 nan 0.000 0.324 259 E N 2.030 122.322 120.200 0.153 0.000 2.293 259 E HA 0.438 4.775 4.350 -0.022 0.000 0.270 259 E C -0.782 175.840 176.600 0.037 0.000 0.879 259 E CA -0.385 56.061 56.400 0.077 0.000 0.756 259 E CB 2.019 31.748 29.700 0.049 0.000 1.208 259 E HN 0.153 nan 8.360 nan 0.000 0.428 260 D N 1.420 121.836 120.400 0.026 0.000 3.010 260 D HA 0.012 4.639 4.640 -0.022 0.000 0.353 260 D C 0.369 176.678 176.300 0.015 0.000 1.415 260 D CA -0.443 53.563 54.000 0.011 0.000 0.864 260 D CB 0.066 40.865 40.800 -0.002 0.000 1.445 260 D HN 0.420 nan 8.370 nan 0.000 0.516 261 K N -0.126 120.281 120.400 0.011 0.000 2.063 261 K HA -0.103 4.204 4.320 -0.022 0.000 0.208 261 K C 1.498 178.112 176.600 0.023 0.000 1.048 261 K CA 1.084 57.381 56.287 0.015 0.000 0.928 261 K CB -0.198 32.310 32.500 0.014 0.000 0.713 261 K HN 0.257 nan 8.250 nan 0.000 0.442 262 R N 0.241 120.757 120.500 0.027 0.000 2.312 262 R HA 0.204 4.530 4.340 -0.022 0.000 0.205 262 R C -0.113 176.212 176.300 0.042 0.000 0.904 262 R CA -0.023 56.099 56.100 0.037 0.000 1.052 262 R CB 0.227 30.553 30.300 0.044 0.000 1.014 262 R HN 0.222 nan 8.270 nan 0.000 0.503 263 N N 0.960 119.684 118.700 0.040 0.000 2.296 263 N HA 0.069 4.796 4.740 -0.022 0.000 0.294 263 N C -1.775 173.769 175.510 0.056 0.000 1.033 263 N CA -0.504 52.582 53.050 0.059 0.000 0.839 263 N CB 2.252 40.783 38.487 0.073 0.000 1.395 263 N HN -0.052 nan 8.380 nan 0.000 0.479 264 D N 2.293 122.725 120.400 0.053 0.000 2.381 264 D HA 0.394 5.021 4.640 -0.022 0.000 0.235 264 D C -1.918 174.389 176.300 0.011 0.000 1.068 264 D CA -2.104 51.909 54.000 0.021 0.000 0.832 264 D CB 2.125 42.927 40.800 0.003 0.000 1.101 264 D HN 0.121 nan 8.370 nan 0.000 0.515 265 P HA -0.131 nan 4.420 nan 0.000 0.218 265 P C 1.249 178.376 177.300 -0.288 0.000 1.148 265 P CA 0.747 63.797 63.100 -0.084 0.000 0.822 265 P CB 0.249 31.883 31.700 -0.110 0.000 0.784 266 R N 0.418 120.700 120.500 -0.364 0.000 2.159 266 R HA -0.127 4.200 4.340 -0.022 0.000 0.237 266 R C 1.358 177.584 176.300 -0.123 0.000 1.131 266 R CA 1.380 57.210 56.100 -0.450 0.000 0.982 266 R CB -0.642 29.515 30.300 -0.239 0.000 0.868 266 R HN 0.384 nan 8.270 nan 0.000 0.453 267 K N -1.777 118.592 120.400 -0.052 0.000 2.438 267 K HA 0.353 4.660 4.320 -0.022 0.000 0.205 267 K C 1.113 177.740 176.600 0.046 0.000 1.033 267 K CA 0.551 56.849 56.287 0.019 0.000 1.089 267 K CB 0.493 33.009 32.500 0.027 0.000 0.857 267 K HN -0.080 nan 8.250 nan 0.000 0.522 268 A N 0.270 123.120 122.820 0.050 0.000 2.067 268 A HA 0.195 4.501 4.320 -0.022 0.000 0.217 268 A C 0.386 177.998 177.584 0.047 0.000 1.156 268 A CA 0.744 52.863 52.037 0.136 0.000 0.683 268 A CB 0.267 19.408 19.000 0.235 0.000 0.808 268 A HN 0.189 nan 8.150 nan 0.000 0.455 269 V N 0.524 120.411 119.914 -0.044 0.000 2.668 269 V HA 0.616 4.723 4.120 -0.022 0.000 0.304 269 V C -0.457 175.547 176.094 -0.150 0.000 1.071 269 V CA 0.312 62.481 62.300 -0.218 0.000 0.894 269 V CB 2.015 33.635 31.823 -0.339 0.000 1.008 269 V HN 0.633 nan 8.190 nan 0.000 0.425 270 T N 2.872 117.298 114.554 -0.213 0.000 2.716 270 T HA 0.672 5.009 4.350 -0.022 0.000 0.286 270 T C -0.353 174.223 174.700 -0.208 0.000 1.052 270 T CA -0.649 61.362 62.100 -0.149 0.000 1.024 270 T CB 1.204 70.064 68.868 -0.014 0.000 1.349 270 T HN 0.356 nan 8.240 nan 0.000 0.525 271 F N 0.906 120.804 119.950 -0.087 0.000 2.496 271 F HA 0.462 4.976 4.527 -0.022 0.000 0.344 271 F C 2.066 177.825 175.800 -0.068 0.000 1.155 271 F CA 0.620 58.562 58.000 -0.096 0.000 1.302 271 F CB 0.253 39.187 39.000 -0.111 0.000 1.159 271 F HN 0.861 nan 8.300 nan 0.000 0.595 272 G N 0.582 109.503 108.800 0.201 0.000 2.501 272 G HA2 -0.236 3.710 3.960 -0.022 0.000 0.220 272 G HA3 -0.236 3.710 3.960 -0.022 0.000 0.220 272 G C 0.706 175.680 174.900 0.125 0.000 1.114 272 G CA 0.948 46.119 45.100 0.118 0.000 0.757 272 G HN 0.699 nan 8.290 nan 0.000 0.559 273 D N -1.366 119.133 120.400 0.165 0.000 2.427 273 D HA 0.283 4.910 4.640 -0.022 0.000 0.224 273 D C 1.583 177.930 176.300 0.078 0.000 1.157 273 D CA 0.034 54.108 54.000 0.122 0.000 0.828 273 D CB -0.430 40.465 40.800 0.157 0.000 0.974 273 D HN 0.332 nan 8.370 nan 0.000 0.498 274 G N 0.803 109.652 108.800 0.082 0.000 2.245 274 G HA2 -0.376 3.571 3.960 -0.022 0.000 0.264 274 G HA3 -0.376 3.571 3.960 -0.022 0.000 0.264 274 G C 0.327 175.275 174.900 0.080 0.000 0.985 274 G CA 0.385 45.524 45.100 0.064 0.000 0.625 274 G HN 0.636 nan 8.290 nan 0.000 0.536 275 K N 1.711 122.177 120.400 0.109 0.000 2.379 275 K HA 0.412 4.719 4.320 -0.022 0.000 0.284 275 K C -2.192 174.548 176.600 0.234 0.000 1.044 275 K CA -1.586 54.781 56.287 0.135 0.000 0.974 275 K CB 0.694 33.230 32.500 0.060 0.000 0.962 275 K HN 0.069 nan 8.250 nan 0.000 0.474 276 P HA -0.040 nan 4.420 nan 0.000 0.268 276 P C -0.836 176.560 177.300 0.158 0.000 1.208 276 P CA 0.093 63.271 63.100 0.130 0.000 0.777 276 P CB 0.497 32.263 31.700 0.109 0.000 0.875 277 L N 4.101 125.322 121.223 -0.003 0.000 2.399 277 L HA 0.409 4.736 4.340 -0.022 0.000 0.266 277 L C -1.952 174.880 176.870 -0.064 0.000 1.114 277 L CA -2.026 52.741 54.840 -0.122 0.000 0.804 277 L CB 0.004 41.838 42.059 -0.376 0.000 1.146 277 L HN 0.225 nan 8.230 nan 0.000 0.451 278 P HA 0.127 nan 4.420 nan 0.000 0.276 278 P C 0.118 177.296 177.300 -0.204 0.000 1.264 278 P CA -0.190 62.841 63.100 -0.115 0.000 0.769 278 P CB 1.385 32.995 31.700 -0.150 0.000 0.840 279 A N 3.849 126.640 122.820 -0.048 0.000 1.948 279 A HA -0.249 4.058 4.320 -0.022 0.000 0.220 279 A C 1.809 179.428 177.584 0.058 0.000 1.177 279 A CA 1.840 53.926 52.037 0.083 0.000 0.636 279 A CB -0.956 18.160 19.000 0.193 0.000 0.815 279 A HN 0.463 nan 8.150 nan 0.000 0.449 280 D N -0.188 120.173 120.400 -0.066 0.000 2.144 280 D HA -0.114 4.513 4.640 -0.022 0.000 0.199 280 D C 1.857 178.046 176.300 -0.185 0.000 0.984 280 D CA 1.337 55.279 54.000 -0.096 0.000 0.834 280 D CB -0.253 40.480 40.800 -0.111 0.000 0.955 280 D HN 0.580 nan 8.370 nan 0.000 0.465 281 I N 0.476 120.817 120.570 -0.381 0.000 2.500 281 I HA -0.165 3.992 4.170 -0.022 0.000 0.252 281 I C 2.392 178.206 176.117 -0.505 0.000 1.142 281 I CA 0.328 61.245 61.300 -0.640 0.000 1.451 281 I CB 0.015 37.347 38.000 -1.113 0.000 1.093 281 I HN -0.146 nan 8.210 nan 0.000 0.430 282 V N 0.439 120.077 119.914 -0.459 0.000 2.358 282 V HA -0.291 3.816 4.120 -0.022 0.000 0.246 282 V C 2.308 178.230 176.094 -0.288 0.000 1.047 282 V CA 2.001 64.043 62.300 -0.430 0.000 1.035 282 V CB -0.990 30.353 31.823 -0.801 0.000 0.658 282 V HN 0.405 nan 8.190 nan 0.000 0.452 283 H N -0.592 118.381 119.070 -0.163 0.000 2.457 283 H HA -0.113 4.431 4.556 -0.022 0.000 0.294 283 H C 2.190 177.470 175.328 -0.079 0.000 1.064 283 H CA 1.479 57.487 56.048 -0.067 0.000 1.330 283 H CB -0.128 29.616 29.762 -0.029 0.000 1.395 283 H HN 0.353 nan 8.280 nan 0.000 0.541 284 D N -0.372 120.014 120.400 -0.024 0.000 2.224 284 D HA -0.134 4.493 4.640 -0.022 0.000 0.205 284 D C 2.093 178.345 176.300 -0.080 0.000 0.965 284 D CA 0.543 54.523 54.000 -0.033 0.000 0.852 284 D CB -0.198 40.587 40.800 -0.025 0.000 0.947 284 D HN 0.367 nan 8.370 nan 0.000 0.494 285 C N 0.062 119.282 119.300 -0.134 0.000 2.475 285 C HA -0.002 4.445 4.460 -0.022 0.000 0.279 285 C C 2.702 177.598 174.990 -0.156 0.000 1.322 285 C CA 0.256 59.161 59.018 -0.188 0.000 1.734 285 C CB -1.325 26.325 27.740 -0.150 0.000 2.005 285 C HN 0.359 nan 8.230 nan 0.000 0.495 286 L N 1.870 123.032 121.223 -0.102 0.000 2.042 286 L HA -0.102 4.225 4.340 -0.022 0.000 0.210 286 L C 2.693 179.540 176.870 -0.039 0.000 1.076 286 L CA 2.266 57.075 54.840 -0.051 0.000 0.749 286 L CB -1.087 40.950 42.059 -0.036 0.000 0.893 286 L HN 0.398 nan 8.230 nan 0.000 0.432 287 R N -0.218 120.259 120.500 -0.037 0.000 2.080 287 R HA -0.183 4.144 4.340 -0.022 0.000 0.236 287 R C 2.382 178.641 176.300 -0.068 0.000 1.137 287 R CA 2.365 58.447 56.100 -0.030 0.000 0.943 287 R CB -0.495 29.793 30.300 -0.019 0.000 0.846 287 R HN 0.486 nan 8.270 nan 0.000 0.431 288 I N 1.123 121.623 120.570 -0.117 0.000 2.208 288 I HA -0.337 3.819 4.170 -0.022 0.000 0.245 288 I C 2.304 178.305 176.117 -0.192 0.000 1.097 288 I CA 1.312 62.517 61.300 -0.159 0.000 1.363 288 I CB -0.256 37.609 38.000 -0.223 0.000 1.051 288 I HN 0.280 nan 8.210 nan 0.000 0.413 289 L N 0.268 121.348 121.223 -0.238 0.000 2.042 289 L HA -0.237 4.090 4.340 -0.022 0.000 0.210 289 L C 2.428 179.150 176.870 -0.247 0.000 1.076 289 L CA 1.604 56.231 54.840 -0.354 0.000 0.749 289 L CB -0.584 41.241 42.059 -0.390 0.000 0.893 289 L HN 0.243 nan 8.230 nan 0.000 0.432 290 E N -0.342 119.820 120.200 -0.064 0.000 2.152 290 E HA -0.183 4.153 4.350 -0.022 0.000 0.192 290 E C 2.061 178.674 176.600 0.022 0.000 0.983 290 E CA 0.935 57.364 56.400 0.049 0.000 0.818 290 E CB 0.029 29.770 29.700 0.070 0.000 0.758 290 E HN 0.558 nan 8.360 nan 0.000 0.467 291 E N 0.714 120.902 120.200 -0.020 0.000 2.076 291 E HA -0.115 4.222 4.350 -0.022 0.000 0.190 291 E C 1.777 178.379 176.600 0.004 0.000 0.979 291 E CA 0.598 56.992 56.400 -0.009 0.000 0.807 291 E CB 0.088 29.773 29.700 -0.026 0.000 0.761 291 E HN 0.146 nan 8.360 nan 0.000 0.454 292 E N 0.759 120.943 120.200 -0.027 0.000 2.427 292 E HA -0.045 4.291 4.350 -0.022 0.000 0.196 292 E C 1.218 177.865 176.600 0.077 0.000 1.028 292 E CA 0.170 56.584 56.400 0.024 0.000 0.864 292 E CB -0.512 29.145 29.700 -0.072 0.000 0.813 292 E HN 0.292 nan 8.360 nan 0.000 0.514 293 C N -0.040 119.283 119.300 0.039 0.000 2.649 293 C HA 0.441 4.888 4.460 -0.022 0.000 0.377 293 C C 0.664 175.750 174.990 0.160 0.000 1.321 293 C CA -0.869 58.232 59.018 0.138 0.000 2.368 293 C CB 0.551 28.428 27.740 0.228 0.000 2.597 293 C HN -0.047 nan 8.230 nan 0.000 0.678 294 V N 3.128 123.132 119.914 0.149 0.000 2.443 294 V HA 0.653 4.760 4.120 -0.022 0.000 0.293 294 V C 0.445 176.516 176.094 -0.039 0.000 1.021 294 V CA 0.106 62.410 62.300 0.006 0.000 0.848 294 V CB 1.231 32.961 31.823 -0.155 0.000 0.998 294 V HN 1.267 nan 8.190 nan 0.000 0.424 295 A N 5.304 128.094 122.820 -0.050 0.000 2.923 295 A HA 0.647 4.954 4.320 -0.022 0.000 0.343 295 A C -0.302 177.196 177.584 -0.144 0.000 1.199 295 A CA -0.376 51.610 52.037 -0.085 0.000 0.878 295 A CB 0.325 19.306 19.000 -0.032 0.000 1.104 295 A HN 0.623 nan 8.150 nan 0.000 0.483 296 V N 4.218 123.994 119.914 -0.230 0.000 2.521 296 V HA 0.163 4.270 4.120 -0.022 0.000 0.286 296 V C -1.749 174.166 176.094 -0.300 0.000 1.034 296 V CA -0.978 61.168 62.300 -0.257 0.000 1.045 296 V CB 0.673 32.306 31.823 -0.317 0.000 0.974 296 V HN 0.690 nan 8.190 nan 0.000 0.480 297 P HA 0.003 nan 4.420 nan 0.000 0.268 297 P C -0.584 176.653 177.300 -0.105 0.000 1.205 297 P CA -0.284 62.749 63.100 -0.113 0.000 0.771 297 P CB 0.477 32.151 31.700 -0.042 0.000 0.858 298 W N 2.270 123.525 121.300 -0.074 0.000 2.304 298 W HA 0.168 4.814 4.660 -0.023 0.000 0.313 298 W C 0.805 177.277 176.519 -0.079 0.000 1.323 298 W CA -0.153 57.140 57.345 -0.087 0.000 1.223 298 W CB 0.679 30.056 29.460 -0.138 0.000 1.237 298 W HN 0.258 nan 8.180 nan 0.000 0.535 299 Q N 3.175 123.152 119.800 0.295 0.000 2.312 299 Q HA 0.300 4.627 4.340 -0.022 0.000 0.263 299 Q C -0.011 176.060 176.000 0.118 0.000 0.995 299 Q CA -1.250 54.641 55.803 0.145 0.000 0.853 299 Q CB 2.073 30.869 28.738 0.096 0.000 1.300 299 Q HN 0.393 nan 8.270 nan 0.000 0.448 300 R N 0.457 120.969 120.500 0.021 0.000 2.583 300 R HA 0.046 4.373 4.340 -0.022 0.000 0.274 300 R C 0.760 177.081 176.300 0.035 0.000 0.998 300 R CA 1.829 57.900 56.100 -0.049 0.000 1.081 300 R CB -0.092 30.176 30.300 -0.054 0.000 0.940 300 R HN 0.958 nan 8.270 nan 0.000 0.413 301 G N 2.771 111.599 108.800 0.047 0.000 2.234 301 G HA2 -0.228 3.719 3.960 -0.022 0.000 0.235 301 G HA3 -0.228 3.719 3.960 -0.022 0.000 0.235 301 G C -0.305 174.812 174.900 0.363 0.000 0.997 301 G CA 0.164 45.418 45.100 0.257 0.000 0.623 301 G HN 0.683 nan 8.290 nan 0.000 0.514 302 D N 0.345 120.938 120.400 0.322 0.000 2.399 302 D HA 0.468 5.095 4.640 -0.022 0.000 0.241 302 D C 0.175 176.818 176.300 0.572 0.000 1.133 302 D CA 0.417 54.702 54.000 0.475 0.000 0.890 302 D CB 1.990 43.122 40.800 0.554 0.000 1.201 302 D HN 0.201 nan 8.370 nan 0.000 0.432 303 V N 2.806 123.101 119.914 0.634 0.000 2.525 303 V HA 0.202 4.309 4.120 -0.022 0.000 0.299 303 V C -0.441 176.081 176.094 0.713 0.000 1.034 303 V CA -0.847 61.827 62.300 0.624 0.000 0.863 303 V CB 1.903 34.079 31.823 0.589 0.000 0.999 303 V HN 0.293 nan 8.190 nan 0.000 0.423 304 L N 6.086 127.718 121.223 0.682 0.000 2.295 304 L HA 0.744 5.070 4.340 -0.022 0.000 0.285 304 L C -0.904 176.176 176.870 0.351 0.000 1.035 304 L CA -0.294 54.832 54.840 0.477 0.000 0.806 304 L CB 1.527 43.833 42.059 0.412 0.000 1.214 304 L HN 0.627 nan 8.230 nan 0.000 0.426 305 L N 6.484 127.805 121.223 0.164 0.000 2.305 305 L HA 0.634 4.961 4.340 -0.022 0.000 0.284 305 L C -1.140 175.636 176.870 -0.157 0.000 1.013 305 L CA -0.010 54.711 54.840 -0.199 0.000 0.819 305 L CB 1.136 43.048 42.059 -0.245 0.000 1.227 305 L HN 0.577 nan 8.230 nan 0.000 0.417 306 I N 4.115 124.544 120.570 -0.236 0.000 2.465 306 I HA 0.291 4.448 4.170 -0.022 0.000 0.291 306 I C -0.771 175.273 176.117 -0.121 0.000 1.014 306 I CA -0.714 60.522 61.300 -0.108 0.000 1.093 306 I CB 1.969 39.921 38.000 -0.080 0.000 1.267 306 I HN 0.560 nan 8.210 nan 0.000 0.431 307 D N 5.336 125.723 120.400 -0.021 0.000 2.365 307 D HA 0.017 4.644 4.640 -0.022 0.000 0.237 307 D C 0.730 177.107 176.300 0.128 0.000 1.190 307 D CA 0.122 54.134 54.000 0.019 0.000 0.867 307 D CB 0.640 41.469 40.800 0.049 0.000 1.050 307 D HN 0.402 nan 8.370 nan 0.000 0.491 308 N N 3.052 121.839 118.700 0.144 0.000 2.588 308 N HA -0.139 4.588 4.740 -0.022 0.000 0.190 308 N C 1.013 176.708 175.510 0.308 0.000 1.094 308 N CA 0.806 53.992 53.050 0.228 0.000 0.921 308 N CB -0.083 38.542 38.487 0.230 0.000 0.959 308 N HN 0.547 nan 8.380 nan 0.000 0.448 309 W N -0.617 120.823 121.300 0.233 0.000 2.640 309 W HA 0.335 4.981 4.660 -0.023 0.000 0.268 309 W C 1.863 178.507 176.519 0.209 0.000 1.263 309 W CA 0.704 58.163 57.345 0.191 0.000 1.344 309 W CB 0.144 29.636 29.460 0.053 0.000 1.093 309 W HN 0.073 nan 8.180 nan 0.000 0.603 310 A N -0.941 122.096 122.820 0.362 0.000 2.431 310 A HA 0.449 4.756 4.320 -0.022 0.000 0.239 310 A C -0.212 177.472 177.584 0.167 0.000 1.230 310 A CA 0.266 52.455 52.037 0.255 0.000 0.928 310 A CB 0.166 19.249 19.000 0.138 0.000 1.006 310 A HN -0.137 nan 8.150 nan 0.000 0.520 311 V N 1.083 121.103 119.914 0.178 0.000 2.638 311 V HA 0.455 4.562 4.120 -0.022 0.000 0.306 311 V C -1.059 174.965 176.094 -0.117 0.000 1.052 311 V CA -0.558 61.775 62.300 0.054 0.000 0.885 311 V CB 1.665 33.591 31.823 0.171 0.000 0.999 311 V HN 0.321 nan 8.190 nan 0.000 0.424 312 L N 5.385 126.474 121.223 -0.223 0.000 2.334 312 L HA 0.685 5.012 4.340 -0.022 0.000 0.275 312 L C 0.099 177.096 176.870 0.212 0.000 1.036 312 L CA -0.270 54.407 54.840 -0.272 0.000 0.807 312 L CB 1.148 42.997 42.059 -0.351 0.000 1.231 312 L HN 0.831 nan 8.230 nan 0.000 0.438 313 H N -0.107 118.984 119.070 0.036 0.000 2.834 313 H HA 0.927 5.470 4.556 -0.021 0.000 0.369 313 H C -0.894 174.341 175.328 -0.154 0.000 1.174 313 H CA -0.733 55.375 56.048 0.100 0.000 1.165 313 H CB 1.780 31.602 29.762 0.099 0.000 1.820 313 H HN 0.609 nan 8.280 nan 0.000 0.558 314 S N 0.832 116.317 115.700 -0.360 0.000 2.757 314 S HA 0.614 5.071 4.470 -0.022 0.000 0.285 314 S C -0.756 173.688 174.600 -0.260 0.000 1.196 314 S CA -1.203 56.700 58.200 -0.495 0.000 0.856 314 S CB 2.743 65.251 63.200 -1.154 0.000 1.212 314 S HN 0.985 nan 8.310 nan 0.000 0.516 315 R N -0.095 120.284 120.500 -0.201 0.000 2.771 315 R HA 0.631 4.958 4.340 -0.022 0.000 0.274 315 R C -1.281 174.989 176.300 -0.049 0.000 0.987 315 R CA -0.720 55.331 56.100 -0.083 0.000 0.908 315 R CB 1.367 31.665 30.300 -0.004 0.000 1.213 315 R HN 0.657 nan 8.270 nan 0.000 0.468 316 R N 2.502 123.012 120.500 0.016 0.000 2.536 316 R HA 0.442 4.769 4.340 -0.022 0.000 0.279 316 R C -2.359 174.026 176.300 0.142 0.000 1.001 316 R CA -2.194 53.936 56.100 0.050 0.000 1.027 316 R CB 1.183 31.513 30.300 0.049 0.000 1.096 316 R HN 0.543 nan 8.270 nan 0.000 0.502 317 P HA 0.151 nan 4.420 nan 0.000 0.272 317 P C -0.884 176.508 177.300 0.153 0.000 1.240 317 P CA 0.103 63.231 63.100 0.047 0.000 0.791 317 P CB 0.408 32.092 31.700 -0.026 0.000 0.978 318 F N -2.140 117.800 119.950 -0.017 0.000 2.779 318 F HA 0.594 5.108 4.527 -0.021 0.000 0.316 318 F C -1.609 174.181 175.800 -0.016 0.000 1.164 318 F CA -1.121 56.871 58.000 -0.014 0.000 0.924 318 F CB 0.911 39.902 39.000 -0.015 0.000 1.348 318 F HN 0.016 nan 8.300 nan 0.000 0.467 319 D N 2.774 123.283 120.400 0.182 0.000 2.344 319 D HA 0.355 4.981 4.640 -0.022 0.000 0.239 319 D C -2.688 173.778 176.300 0.276 0.000 1.064 319 D CA -1.129 52.918 54.000 0.078 0.000 0.829 319 D CB 2.169 42.998 40.800 0.048 0.000 1.129 319 D HN 0.293 nan 8.370 nan 0.000 0.506 320 P HA 0.162 nan 4.420 nan 0.000 0.273 320 P C -2.369 174.999 177.300 0.113 0.000 1.250 320 P CA -0.936 62.316 63.100 0.254 0.000 0.793 320 P CB -0.073 31.744 31.700 0.194 0.000 1.011 321 P HA 0.234 nan 4.420 nan 0.000 0.272 321 P C -0.429 176.867 177.300 -0.007 0.000 1.240 321 P CA 0.125 63.248 63.100 0.039 0.000 0.791 321 P CB 0.854 32.551 31.700 -0.005 0.000 0.978 322 R N 0.303 120.746 120.500 -0.096 0.000 2.808 322 R HA 0.385 4.712 4.340 -0.022 0.000 0.254 322 R C -1.483 174.641 176.300 -0.294 0.000 1.145 322 R CA -0.620 55.306 56.100 -0.290 0.000 1.066 322 R CB 1.397 31.314 30.300 -0.638 0.000 1.268 322 R HN 0.593 nan 8.270 nan 0.000 0.447 323 R N 3.864 124.153 120.500 -0.351 0.000 2.510 323 R HA 0.503 4.830 4.340 -0.022 0.000 0.294 323 R C -1.880 174.138 176.300 -0.469 0.000 1.056 323 R CA -0.556 55.350 56.100 -0.325 0.000 0.918 323 R CB 2.042 32.206 30.300 -0.226 0.000 1.187 323 R HN 0.281 nan 8.270 nan 0.000 0.437 324 V N 5.884 125.532 119.914 -0.442 0.000 2.709 324 V HA 0.520 4.627 4.120 -0.022 0.000 0.308 324 V C -0.221 175.707 176.094 -0.278 0.000 1.062 324 V CA -0.787 61.200 62.300 -0.521 0.000 0.901 324 V CB 2.001 33.438 31.823 -0.644 0.000 1.003 324 V HN 0.636 nan 8.190 nan 0.000 0.425 325 L N 2.847 123.956 121.223 -0.191 0.000 2.298 325 L HA 1.053 5.379 4.340 -0.022 0.000 0.268 325 L C 0.137 177.086 176.870 0.132 0.000 1.010 325 L CA -0.709 54.144 54.840 0.021 0.000 0.812 325 L CB 1.871 44.098 42.059 0.280 0.000 1.331 325 L HN 0.800 nan 8.230 nan 0.000 0.450 326 A N 0.049 122.979 122.820 0.182 0.000 2.599 326 A HA 0.831 5.138 4.320 -0.022 0.000 0.290 326 A C -1.310 176.502 177.584 0.379 0.000 1.101 326 A CA -0.418 51.772 52.037 0.254 0.000 0.674 326 A CB 1.982 20.983 19.000 0.002 0.000 1.277 326 A HN 0.487 nan 8.150 nan 0.000 0.419 327 S N -0.645 115.341 115.700 0.477 0.000 2.536 327 S HA 0.692 5.149 4.470 -0.022 0.000 0.271 327 S C -1.373 173.482 174.600 0.426 0.000 1.134 327 S CA -0.421 58.080 58.200 0.502 0.000 0.897 327 S CB 1.184 64.508 63.200 0.207 0.000 1.094 327 S HN 0.623 nan 8.310 nan 0.000 0.473 328 L N 1.603 123.040 121.223 0.357 0.000 2.346 328 L HA 0.672 4.999 4.340 -0.022 0.000 0.274 328 L C -0.784 176.202 176.870 0.193 0.000 1.007 328 L CA -0.748 54.239 54.840 0.245 0.000 0.818 328 L CB 1.641 43.843 42.059 0.239 0.000 1.284 328 L HN 0.576 nan 8.230 nan 0.000 0.424 329 C N 1.421 120.811 119.300 0.149 0.000 2.391 329 C HA 0.407 4.854 4.460 -0.022 0.000 0.339 329 C C 0.660 175.698 174.990 0.079 0.000 1.205 329 C CA -0.947 58.146 59.018 0.125 0.000 1.937 329 C CB 1.477 29.247 27.740 0.051 0.000 2.341 329 C HN 0.787 nan 8.230 nan 0.000 0.516 330 K N 0.000 120.442 120.400 0.070 0.000 2.780 330 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 330 K CA 0.000 56.305 56.287 0.030 0.000 0.838 330 K CB 0.000 32.519 32.500 0.032 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543