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 1lf1_1_A DATA FIRST_RESID 4 DATA SEQUENCE SVVEEHGQLS ISNGELVNER GEQVQLKGMS SHGLQWYGQF VNYESMKWLR DATA SEQUENCE DDWGITVFRA AMYTSSGGYI DDPSVKEKVK ETVEAAIDLG IYVIIDWHIL DATA SEQUENCE SDNDPNIYKE EAKDFFDEMS ELYGDYPNVI YEIANEPNGS DVTWDNQIKP DATA SEQUENCE YAEEVIPVIR DNDPNNIVIV GTGTWSQDVH HAADNQLADP NVMYAFHFYA DATA SEQUENCE GTHGQNLRDQ VDYALDQGAA IFVSEWGTSA ATXXGGVFLD EAQVWIDFMD DATA SEQUENCE ERNLSWANWS LTHKDESSAA LMPGANPTGG WTEAELSPSG TFVREKIR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.585 174.600 -0.025 0.000 1.055 4 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 4 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 5 V N 2.359 122.272 119.914 -0.002 0.000 2.515 5 V HA -0.048 4.071 4.120 -0.002 0.000 0.250 5 V C 2.041 178.185 176.094 0.083 0.000 1.058 5 V CA 2.403 64.758 62.300 0.092 0.000 1.064 5 V CB -0.462 31.473 31.823 0.186 0.000 0.675 5 V HN 0.784 nan 8.190 nan 0.000 0.461 6 V N -0.166 119.682 119.914 -0.110 0.000 2.515 6 V HA -0.200 3.919 4.120 -0.002 0.000 0.250 6 V C 2.378 178.452 176.094 -0.033 0.000 1.058 6 V CA 2.181 64.369 62.300 -0.187 0.000 1.064 6 V CB -0.569 31.030 31.823 -0.375 0.000 0.675 6 V HN 0.626 nan 8.190 nan 0.000 0.461 7 E N -0.346 119.828 120.200 -0.043 0.000 2.150 7 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 7 E C 2.254 178.823 176.600 -0.051 0.000 0.985 7 E CA 1.099 57.481 56.400 -0.030 0.000 0.814 7 E CB -0.001 29.680 29.700 -0.032 0.000 0.752 7 E HN 0.646 nan 8.360 nan 0.000 0.466 8 E N -0.292 119.844 120.200 -0.107 0.000 2.046 8 E HA -0.172 4.177 4.350 -0.002 0.000 0.190 8 E C 1.368 177.747 176.600 -0.368 0.000 0.982 8 E CA 1.132 57.367 56.400 -0.276 0.000 0.800 8 E CB 0.135 29.590 29.700 -0.409 0.000 0.756 8 E HN 0.397 nan 8.360 nan 0.000 0.449 9 H N -1.448 117.689 119.070 0.112 0.000 2.681 9 H HA 0.246 4.801 4.556 -0.002 0.000 0.268 9 H C 1.006 176.427 175.328 0.155 0.000 0.967 9 H CA 0.065 56.194 56.048 0.135 0.000 1.233 9 H CB 1.114 30.987 29.762 0.185 0.000 1.445 9 H HN 0.350 nan 8.280 nan 0.000 0.494 10 G N 1.092 110.062 108.800 0.283 0.000 2.547 10 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.271 10 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.271 10 G C -0.047 175.014 174.900 0.268 0.000 1.209 10 G CA 0.142 45.371 45.100 0.214 0.000 0.959 10 G HN 0.461 nan 8.290 nan 0.000 0.563 11 Q N 0.702 120.607 119.800 0.175 0.000 2.255 11 Q HA 0.526 4.865 4.340 -0.002 0.000 0.280 11 Q C 0.412 176.480 176.000 0.114 0.000 1.068 11 Q CA 0.258 56.150 55.803 0.149 0.000 0.911 11 Q CB 0.173 28.971 28.738 0.099 0.000 1.157 11 Q HN 0.538 nan 8.270 nan 0.000 0.380 12 L N 3.017 124.289 121.223 0.080 0.000 2.379 12 L HA 0.631 4.970 4.340 -0.002 0.000 0.269 12 L C 0.267 177.149 176.870 0.019 0.000 1.084 12 L CA -0.573 54.270 54.840 0.004 0.000 0.802 12 L CB 1.364 43.361 42.059 -0.104 0.000 1.175 12 L HN 0.879 nan 8.230 nan 0.000 0.448 13 S N 1.041 116.746 115.700 0.009 0.000 2.705 13 S HA 0.684 5.153 4.470 -0.002 0.000 0.280 13 S C -1.023 173.582 174.600 0.008 0.000 1.174 13 S CA -0.929 57.280 58.200 0.016 0.000 0.823 13 S CB 1.879 65.093 63.200 0.022 0.000 1.162 13 S HN 0.276 nan 8.310 nan 0.000 0.487 14 I N 1.935 122.513 120.570 0.013 0.000 2.378 14 I HA 0.629 4.798 4.170 -0.002 0.000 0.291 14 I C -0.183 175.941 176.117 0.012 0.000 0.992 14 I CA -0.326 60.982 61.300 0.013 0.000 1.154 14 I CB 1.222 39.233 38.000 0.018 0.000 1.315 14 I HN 0.825 nan 8.210 nan 0.000 0.448 15 S N 6.693 122.397 115.700 0.007 0.000 2.707 15 S HA 0.421 4.890 4.470 -0.002 0.000 0.303 15 S C -0.074 174.527 174.600 0.002 0.000 1.132 15 S CA -0.418 57.786 58.200 0.006 0.000 1.046 15 S CB 0.200 63.402 63.200 0.004 0.000 1.004 15 S HN 0.636 nan 8.310 nan 0.000 0.483 16 N N 3.170 121.872 118.700 0.004 0.000 2.735 16 N HA -0.177 4.562 4.740 -0.002 0.000 0.248 16 N C 0.786 176.294 175.510 -0.003 0.000 1.083 16 N CA 1.429 54.478 53.050 -0.002 0.000 0.703 16 N CB -1.621 36.861 38.487 -0.008 0.000 1.005 16 N HN 1.580 nan 8.380 nan 0.000 0.550 17 G N -0.970 107.836 108.800 0.010 0.000 2.155 17 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.257 17 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.257 17 G C -0.244 174.662 174.900 0.009 0.000 0.983 17 G CA 0.853 45.963 45.100 0.017 0.000 0.676 17 G HN 0.609 nan 8.290 nan 0.000 0.528 18 E N -0.999 119.201 120.200 0.000 0.000 2.288 18 E HA 0.571 4.920 4.350 -0.002 0.000 0.268 18 E C -0.577 176.015 176.600 -0.013 0.000 0.885 18 E CA -1.246 55.147 56.400 -0.013 0.000 0.767 18 E CB 2.204 31.888 29.700 -0.027 0.000 1.220 18 E HN 0.128 nan 8.360 nan 0.000 0.427 19 L N 3.358 124.566 121.223 -0.025 0.000 2.410 19 L HA 0.198 4.537 4.340 -0.002 0.000 0.273 19 L C -0.654 176.180 176.870 -0.060 0.000 1.144 19 L CA 0.139 54.958 54.840 -0.035 0.000 0.863 19 L CB 0.587 42.617 42.059 -0.049 0.000 1.140 19 L HN 0.406 nan 8.230 nan 0.000 0.463 20 V N 2.528 122.413 119.914 -0.049 0.000 3.130 20 V HA 0.640 4.759 4.120 -0.002 0.000 0.310 20 V C -0.313 175.761 176.094 -0.034 0.000 1.158 20 V CA -0.764 61.509 62.300 -0.045 0.000 1.029 20 V CB 1.520 33.333 31.823 -0.016 0.000 1.057 20 V HN 0.950 nan 8.190 nan 0.000 0.436 21 N N 0.164 118.864 118.700 0.000 0.000 2.514 21 N HA 0.268 5.007 4.740 -0.002 0.000 0.299 21 N C 0.598 176.158 175.510 0.082 0.000 1.292 21 N CA -0.046 53.048 53.050 0.074 0.000 0.963 21 N CB 0.959 39.581 38.487 0.225 0.000 1.124 21 N HN 0.904 nan 8.380 nan 0.000 0.580 22 E N -0.629 119.637 120.200 0.110 0.000 2.478 22 E HA -0.080 4.269 4.350 -0.002 0.000 0.198 22 E C 0.955 177.592 176.600 0.060 0.000 1.046 22 E CA 0.530 56.976 56.400 0.078 0.000 0.870 22 E CB -0.150 29.599 29.700 0.081 0.000 0.818 22 E HN 0.488 nan 8.360 nan 0.000 0.527 23 R N 0.004 120.543 120.500 0.066 0.000 2.393 23 R HA 0.196 4.535 4.340 -0.002 0.000 0.244 23 R C 0.751 177.075 176.300 0.041 0.000 0.920 23 R CA 0.359 56.488 56.100 0.048 0.000 1.076 23 R CB 0.893 31.223 30.300 0.049 0.000 1.119 23 R HN 0.312 nan 8.270 nan 0.000 0.524 24 G N 1.530 110.355 108.800 0.040 0.000 2.143 24 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.249 24 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.249 24 G C -0.292 174.622 174.900 0.022 0.000 0.981 24 G CA -0.093 45.022 45.100 0.026 0.000 0.665 24 G HN 0.391 nan 8.290 nan 0.000 0.528 25 E N 0.413 120.635 120.200 0.037 0.000 2.266 25 E HA 0.438 4.787 4.350 -0.002 0.000 0.277 25 E C 0.467 177.066 176.600 -0.003 0.000 1.018 25 E CA -0.595 55.822 56.400 0.030 0.000 0.840 25 E CB 0.833 30.571 29.700 0.064 0.000 1.082 25 E HN 0.459 nan 8.360 nan 0.000 0.395 26 Q N 1.207 120.994 119.800 -0.021 0.000 2.330 26 Q HA 0.197 4.536 4.340 -0.002 0.000 0.279 26 Q C -0.342 175.595 176.000 -0.105 0.000 1.024 26 Q CA -0.067 55.702 55.803 -0.056 0.000 0.900 26 Q CB 0.864 29.572 28.738 -0.049 0.000 1.221 26 Q HN 0.367 nan 8.270 nan 0.000 0.396 27 V N -0.255 119.561 119.914 -0.164 0.000 2.925 27 V HA 0.526 4.645 4.120 -0.002 0.000 0.311 27 V C -1.105 174.864 176.094 -0.207 0.000 1.104 27 V CA -1.001 61.143 62.300 -0.260 0.000 0.954 27 V CB 2.059 33.596 31.823 -0.477 0.000 1.022 27 V HN 0.824 nan 8.190 nan 0.000 0.427 28 Q N 2.772 122.455 119.800 -0.195 0.000 2.320 28 Q HA 0.557 4.896 4.340 -0.002 0.000 0.268 28 Q C -1.944 173.932 176.000 -0.207 0.000 1.023 28 Q CA -0.810 54.878 55.803 -0.192 0.000 0.744 28 Q CB 1.904 30.557 28.738 -0.143 0.000 1.246 28 Q HN 0.798 nan 8.270 nan 0.000 0.462 29 L N 3.617 124.699 121.223 -0.236 0.000 2.326 29 L HA 0.489 4.828 4.340 -0.002 0.000 0.278 29 L C -0.417 176.252 176.870 -0.336 0.000 1.092 29 L CA 0.306 55.042 54.840 -0.174 0.000 0.810 29 L CB 1.249 43.290 42.059 -0.030 0.000 1.153 29 L HN 0.554 nan 8.230 nan 0.000 0.439 30 K N 1.542 121.731 120.400 -0.351 0.000 2.468 30 K HA 0.829 5.148 4.320 -0.002 0.000 0.252 30 K C -0.339 176.067 176.600 -0.324 0.000 0.932 30 K CA -0.696 55.154 56.287 -0.728 0.000 0.794 30 K CB 2.595 34.494 32.500 -1.003 0.000 1.241 30 K HN 0.777 nan 8.250 nan 0.000 0.428 31 G N 1.375 110.063 108.800 -0.188 0.000 2.435 31 G HA2 0.397 4.356 3.960 -0.002 0.000 0.296 31 G HA3 0.397 4.356 3.960 -0.002 0.000 0.296 31 G C -1.751 173.271 174.900 0.203 0.000 1.240 31 G CA -0.667 44.482 45.100 0.083 0.000 0.872 31 G HN 0.228 nan 8.290 nan 0.000 0.480 32 M N 0.561 120.214 119.600 0.089 0.000 2.602 32 M HA 0.685 5.164 4.480 -0.002 0.000 0.312 32 M C -0.203 175.901 176.300 -0.328 0.000 1.181 32 M CA -0.821 54.460 55.300 -0.032 0.000 0.910 32 M CB 1.573 34.156 32.600 -0.029 0.000 1.723 32 M HN 0.522 nan 8.290 nan 0.000 0.459 33 S N 0.820 116.337 115.700 -0.305 0.000 2.525 33 S HA 0.574 5.043 4.470 -0.002 0.000 0.290 33 S C 0.091 174.412 174.600 -0.465 0.000 1.152 33 S CA -0.515 57.450 58.200 -0.391 0.000 1.072 33 S CB 0.869 64.037 63.200 -0.052 0.000 1.027 33 S HN 0.741 nan 8.310 nan 0.000 0.500 34 S N 3.950 119.400 115.700 -0.416 0.000 2.589 34 S HA 0.253 4.722 4.470 -0.002 0.000 0.265 34 S C 0.279 174.639 174.600 -0.399 0.000 1.342 34 S CA -0.342 57.762 58.200 -0.160 0.000 1.005 34 S CB 0.260 63.535 63.200 0.126 0.000 0.909 34 S HN 0.865 nan 8.310 nan 0.000 0.555 35 H N 0.387 119.224 119.070 -0.388 0.000 2.423 35 H HA 0.379 4.934 4.556 -0.002 0.000 0.309 35 H C 1.182 176.579 175.328 0.115 0.000 1.584 35 H CA 0.424 56.240 56.048 -0.385 0.000 1.504 35 H CB 0.225 29.822 29.762 -0.275 0.000 1.740 35 H HN 0.916 nan 8.280 nan 0.000 0.744 36 G N 1.176 110.416 108.800 0.732 0.000 2.202 36 G HA2 0.012 3.971 3.960 -0.002 0.000 0.251 36 G HA3 0.012 3.971 3.960 -0.002 0.000 0.251 36 G C 0.918 175.884 174.900 0.110 0.000 1.219 36 G CA -0.372 44.876 45.100 0.247 0.000 0.943 36 G HN 0.423 nan 8.290 nan 0.000 0.465 37 L N 1.776 123.027 121.223 0.046 0.000 2.265 37 L HA -0.113 4.226 4.340 -0.002 0.000 0.215 37 L C 3.004 179.836 176.870 -0.064 0.000 1.117 37 L CA 1.666 56.533 54.840 0.044 0.000 0.782 37 L CB -0.448 41.645 42.059 0.056 0.000 0.914 37 L HN 0.820 nan 8.230 nan 0.000 0.441 38 Q N -2.606 117.030 119.800 -0.272 0.000 2.451 38 Q HA -0.163 4.176 4.340 -0.002 0.000 0.206 38 Q C 1.369 177.186 176.000 -0.304 0.000 0.947 38 Q CA 0.815 56.413 55.803 -0.341 0.000 0.937 38 Q CB -0.141 28.293 28.738 -0.507 0.000 1.025 38 Q HN 0.477 nan 8.270 nan 0.000 0.511 39 W N -0.470 120.704 121.300 -0.210 0.000 2.952 39 W HA 0.241 4.900 4.660 -0.002 0.000 0.251 39 W C 0.371 176.493 176.519 -0.661 0.000 1.144 39 W CA -0.109 56.933 57.345 -0.505 0.000 1.551 39 W CB 0.023 29.049 29.460 -0.723 0.000 0.978 39 W HN 0.065 nan 8.180 nan 0.000 0.648 40 Y N 0.126 120.566 120.300 0.234 0.000 2.672 40 Y HA 0.380 4.929 4.550 -0.002 0.000 0.272 40 Y C 1.847 177.848 175.900 0.168 0.000 1.055 40 Y CA 0.043 58.267 58.100 0.206 0.000 1.151 40 Y CB 0.192 38.795 38.460 0.239 0.000 1.190 40 Y HN -0.126 nan 8.280 nan 0.000 0.574 41 G N 0.390 109.284 108.800 0.156 0.000 2.509 41 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.218 41 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.218 41 G C 1.619 176.553 174.900 0.056 0.000 1.124 41 G CA 0.623 45.791 45.100 0.114 0.000 0.776 41 G HN 0.448 nan 8.290 nan 0.000 0.547 42 Q N -0.099 119.676 119.800 -0.042 0.000 2.291 42 Q HA -0.056 4.283 4.340 -0.002 0.000 0.206 42 Q C 1.443 177.291 176.000 -0.255 0.000 0.976 42 Q CA 0.807 56.495 55.803 -0.192 0.000 0.875 42 Q CB -0.553 27.990 28.738 -0.324 0.000 0.927 42 Q HN 0.470 nan 8.270 nan 0.000 0.450 43 F N 1.070 121.049 119.950 0.048 0.000 2.811 43 F HA 0.162 4.688 4.527 -0.002 0.000 0.301 43 F C 0.424 176.256 175.800 0.053 0.000 1.151 43 F CA -0.076 57.956 58.000 0.052 0.000 1.412 43 F CB 0.711 39.722 39.000 0.020 0.000 1.113 43 F HN -0.205 nan 8.300 nan 0.000 0.579 44 V N 2.970 122.975 119.914 0.152 0.000 2.313 44 V HA 0.349 4.467 4.120 -0.002 0.000 0.278 44 V C -0.374 175.705 176.094 -0.024 0.000 1.017 44 V CA -0.653 61.677 62.300 0.049 0.000 0.823 44 V CB 0.448 32.347 31.823 0.127 0.000 1.010 44 V HN 0.365 nan 8.190 nan 0.000 0.443 45 N N 2.891 121.540 118.700 -0.085 0.000 3.046 45 N HA 0.118 4.857 4.740 -0.002 0.000 0.243 45 N C 0.416 175.890 175.510 -0.061 0.000 1.452 45 N CA -0.761 52.264 53.050 -0.041 0.000 0.882 45 N CB 1.679 40.162 38.487 -0.007 0.000 1.425 45 N HN 0.220 nan 8.380 nan 0.000 0.517 46 Y N 0.828 121.062 120.300 -0.110 0.000 2.069 46 Y HA -0.240 4.309 4.550 -0.002 0.000 0.278 46 Y C 2.128 177.968 175.900 -0.100 0.000 1.175 46 Y CA 2.304 60.339 58.100 -0.108 0.000 1.134 46 Y CB -0.047 38.365 38.460 -0.080 0.000 0.965 46 Y HN 0.551 nan 8.280 nan 0.000 0.498 47 E N -0.141 120.039 120.200 -0.034 0.000 2.047 47 E HA -0.169 4.179 4.350 -0.002 0.000 0.191 47 E C 2.521 179.023 176.600 -0.164 0.000 0.987 47 E CA 1.462 57.803 56.400 -0.098 0.000 0.799 47 E CB -0.703 28.992 29.700 -0.007 0.000 0.752 47 E HN 0.629 nan 8.360 nan 0.000 0.449 48 S N 0.648 116.267 115.700 -0.134 0.000 2.368 48 S HA -0.138 4.331 4.470 -0.002 0.000 0.225 48 S C 2.171 176.673 174.600 -0.162 0.000 1.030 48 S CA 1.181 59.308 58.200 -0.121 0.000 0.999 48 S CB -0.388 62.836 63.200 0.039 0.000 0.844 48 S HN 0.151 nan 8.310 nan 0.000 0.459 49 M N 1.334 120.767 119.600 -0.279 0.000 2.175 49 M HA -0.007 4.472 4.480 -0.002 0.000 0.264 49 M C 2.569 178.690 176.300 -0.298 0.000 1.063 49 M CA 1.536 56.623 55.300 -0.355 0.000 1.119 49 M CB -0.388 31.928 32.600 -0.473 0.000 1.377 49 M HN 0.366 nan 8.290 nan 0.000 0.415 50 K N 0.218 120.400 120.400 -0.365 0.000 2.097 50 K HA -0.208 4.111 4.320 -0.002 0.000 0.205 50 K C 2.061 178.557 176.600 -0.174 0.000 1.050 50 K CA 1.228 57.317 56.287 -0.331 0.000 0.938 50 K CB -0.251 31.961 32.500 -0.481 0.000 0.718 50 K HN 0.550 nan 8.250 nan 0.000 0.442 51 W N 1.684 122.790 121.300 -0.323 0.000 2.358 51 W HA -0.218 4.441 4.660 -0.002 0.000 0.303 51 W C 1.385 177.756 176.519 -0.246 0.000 1.208 51 W CA 0.994 58.154 57.345 -0.308 0.000 1.274 51 W CB -0.202 28.955 29.460 -0.505 0.000 1.138 51 W HN 0.072 nan 8.180 nan 0.000 0.515 52 L N 0.412 121.466 121.223 -0.281 0.000 2.093 52 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 52 L C 2.913 179.656 176.870 -0.211 0.000 1.085 52 L CA 1.507 56.123 54.840 -0.372 0.000 0.755 52 L CB -0.910 40.982 42.059 -0.279 0.000 0.904 52 L HN -0.084 nan 8.230 nan 0.000 0.435 53 R N 0.138 120.531 120.500 -0.178 0.000 2.073 53 R HA -0.177 4.162 4.340 -0.002 0.000 0.234 53 R C 1.788 178.011 176.300 -0.129 0.000 1.134 53 R CA 2.068 58.097 56.100 -0.118 0.000 0.952 53 R CB -0.094 30.131 30.300 -0.126 0.000 0.850 53 R HN 0.314 nan 8.270 nan 0.000 0.433 54 D N -0.252 120.027 120.400 -0.201 0.000 2.120 54 D HA -0.110 4.529 4.640 -0.002 0.000 0.202 54 D C 1.436 177.567 176.300 -0.280 0.000 0.972 54 D CA 1.326 55.201 54.000 -0.209 0.000 0.837 54 D CB -0.294 40.385 40.800 -0.202 0.000 0.989 54 D HN 0.291 nan 8.370 nan 0.000 0.469 55 D N -1.344 118.747 120.400 -0.515 0.000 2.149 55 D HA -0.073 4.566 4.640 -0.002 0.000 0.206 55 D C 1.389 177.643 176.300 -0.077 0.000 0.967 55 D CA 0.734 54.413 54.000 -0.535 0.000 0.848 55 D CB 0.104 40.074 40.800 -1.383 0.000 0.998 55 D HN 0.100 nan 8.370 nan 0.000 0.474 56 W N 0.061 121.177 121.300 -0.306 0.000 2.812 56 W HA 0.435 5.093 4.660 -0.002 0.000 0.263 56 W C 1.495 177.970 176.519 -0.074 0.000 1.284 56 W CA 0.677 57.955 57.345 -0.111 0.000 1.430 56 W CB -0.304 29.153 29.460 -0.005 0.000 1.088 56 W HN 0.154 nan 8.180 nan 0.000 0.623 57 G N 1.266 110.139 108.800 0.122 0.000 2.142 57 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.225 57 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.225 57 G C 0.246 175.189 174.900 0.071 0.000 1.015 57 G CA -0.127 45.008 45.100 0.059 0.000 0.716 57 G HN 0.365 nan 8.290 nan 0.000 0.508 58 I N -1.468 119.157 120.570 0.091 0.000 2.754 58 I HA 0.602 4.771 4.170 -0.002 0.000 0.285 58 I C 1.236 177.390 176.117 0.061 0.000 1.166 58 I CA 0.454 61.804 61.300 0.084 0.000 1.417 58 I CB 0.952 39.016 38.000 0.107 0.000 1.382 58 I HN 0.209 nan 8.210 nan 0.000 0.588 59 T N 1.721 116.315 114.554 0.066 0.000 3.040 59 T HA 0.341 4.690 4.350 -0.002 0.000 0.266 59 T C 0.157 174.976 174.700 0.198 0.000 1.005 59 T CA -0.183 61.988 62.100 0.118 0.000 0.906 59 T CB 0.159 69.102 68.868 0.125 0.000 1.082 59 T HN 0.573 nan 8.240 nan 0.000 0.531 60 V N 0.709 120.728 119.914 0.175 0.000 2.971 60 V HA 0.772 4.891 4.120 -0.002 0.000 0.309 60 V C -2.186 174.041 176.094 0.222 0.000 1.130 60 V CA -1.451 60.987 62.300 0.231 0.000 0.964 60 V CB 2.512 34.492 31.823 0.262 0.000 1.029 60 V HN 0.394 nan 8.190 nan 0.000 0.427 61 F N 5.874 125.874 119.950 0.084 0.000 2.507 61 F HA 0.695 5.221 4.527 -0.002 0.000 0.325 61 F C -0.165 175.676 175.800 0.069 0.000 1.116 61 F CA -0.565 57.468 58.000 0.054 0.000 0.930 61 F CB 1.460 40.466 39.000 0.011 0.000 1.146 61 F HN 0.542 nan 8.300 nan 0.000 0.447 62 R N 4.464 124.567 120.500 -0.662 0.000 2.338 62 R HA 0.749 5.088 4.340 -0.002 0.000 0.317 62 R C -1.302 174.815 176.300 -0.304 0.000 0.968 62 R CA -0.645 55.270 56.100 -0.307 0.000 0.849 62 R CB 1.208 31.412 30.300 -0.159 0.000 1.128 62 R HN 0.755 nan 8.270 nan 0.000 0.448 63 A N 3.726 126.566 122.820 0.034 0.000 2.366 63 A HA 0.488 4.807 4.320 -0.002 0.000 0.322 63 A C -0.151 177.520 177.584 0.144 0.000 1.397 63 A CA -0.470 51.661 52.037 0.156 0.000 0.984 63 A CB 0.662 19.794 19.000 0.221 0.000 1.149 63 A HN 0.782 nan 8.150 nan 0.000 0.540 64 A N 3.887 126.777 122.820 0.117 0.000 2.527 64 A HA 0.504 4.823 4.320 -0.002 0.000 0.313 64 A C 0.175 177.819 177.584 0.099 0.000 1.410 64 A CA -0.188 51.919 52.037 0.116 0.000 1.060 64 A CB -0.383 18.663 19.000 0.077 0.000 1.137 64 A HN 0.913 nan 8.150 nan 0.000 0.542 65 M N 4.217 123.872 119.600 0.092 0.000 2.206 65 M HA 0.304 4.783 4.480 -0.002 0.000 0.353 65 M C -1.189 175.084 176.300 -0.046 0.000 1.242 65 M CA -0.387 54.922 55.300 0.016 0.000 1.179 65 M CB -0.202 32.357 32.600 -0.068 0.000 1.374 65 M HN 0.669 nan 8.290 nan 0.000 0.427 66 Y N 2.175 122.359 120.300 -0.194 0.000 2.683 66 Y HA -0.100 4.449 4.550 -0.001 0.000 0.340 66 Y C 1.924 177.629 175.900 -0.325 0.000 1.245 66 Y CA 0.785 58.765 58.100 -0.200 0.000 1.485 66 Y CB 0.809 39.104 38.460 -0.275 0.000 1.328 66 Y HN 0.706 nan 8.280 nan 0.000 0.603 67 T N -2.340 112.050 114.554 -0.273 0.000 2.953 67 T HA 0.030 4.379 4.350 -0.002 0.000 0.247 67 T C 0.982 175.563 174.700 -0.198 0.000 1.029 67 T CA 0.586 62.434 62.100 -0.420 0.000 1.144 67 T CB -0.045 68.464 68.868 -0.599 0.000 0.870 67 T HN 0.441 nan 8.240 nan 0.000 0.446 68 S N -0.406 115.280 115.700 -0.024 0.000 2.623 68 S HA 0.516 4.985 4.470 -0.002 0.000 0.287 68 S C 0.209 174.867 174.600 0.097 0.000 1.123 68 S CA -0.027 58.208 58.200 0.058 0.000 1.016 68 S CB 0.519 63.820 63.200 0.168 0.000 1.233 68 S HN 0.527 nan 8.310 nan 0.000 0.512 69 S N -0.306 115.477 115.700 0.138 0.000 3.641 69 S HA -0.140 4.329 4.470 -0.002 0.000 0.346 69 S C 0.699 175.327 174.600 0.047 0.000 1.074 69 S CA 1.428 59.736 58.200 0.180 0.000 1.026 69 S CB -1.794 61.604 63.200 0.330 0.000 0.908 69 S HN 1.904 nan 8.310 nan 0.000 0.479 70 G N -1.294 107.503 108.800 -0.004 0.000 2.143 70 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.249 70 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.249 70 G C 0.631 175.418 174.900 -0.188 0.000 0.981 70 G CA 0.535 45.591 45.100 -0.073 0.000 0.665 70 G HN 1.381 nan 8.290 nan 0.000 0.528 71 G N -1.089 107.600 108.800 -0.185 0.000 2.485 71 G HA2 0.392 4.351 3.960 -0.002 0.000 0.260 71 G HA3 0.392 4.351 3.960 -0.002 0.000 0.260 71 G C 0.803 175.629 174.900 -0.123 0.000 1.459 71 G CA 0.401 45.402 45.100 -0.165 0.000 1.060 71 G HN 0.531 nan 8.290 nan 0.000 0.546 72 Y N -0.049 120.093 120.300 -0.264 0.000 2.151 72 Y HA -0.208 4.341 4.550 -0.002 0.000 0.284 72 Y C 2.659 178.420 175.900 -0.231 0.000 1.166 72 Y CA 1.745 59.696 58.100 -0.249 0.000 1.163 72 Y CB 0.000 38.238 38.460 -0.371 0.000 0.974 72 Y HN 0.132 nan 8.280 nan 0.000 0.511 73 I N 0.179 120.551 120.570 -0.330 0.000 2.315 73 I HA -0.256 3.913 4.170 -0.002 0.000 0.248 73 I C 1.871 177.801 176.117 -0.312 0.000 1.117 73 I CA 1.485 62.525 61.300 -0.434 0.000 1.404 73 I CB -1.333 36.277 38.000 -0.649 0.000 1.071 73 I HN 0.276 nan 8.210 nan 0.000 0.419 74 D N 0.289 120.556 120.400 -0.222 0.000 2.103 74 D HA -0.087 4.552 4.640 -0.002 0.000 0.199 74 D C 0.626 176.839 176.300 -0.145 0.000 0.978 74 D CA 1.274 55.188 54.000 -0.144 0.000 0.829 74 D CB 0.076 40.821 40.800 -0.092 0.000 0.981 74 D HN 0.294 nan 8.370 nan 0.000 0.464 75 D N -0.989 119.314 120.400 -0.162 0.000 2.478 75 D HA 0.140 4.779 4.640 -0.002 0.000 0.240 75 D C -2.262 173.944 176.300 -0.157 0.000 1.364 75 D CA -1.718 52.199 54.000 -0.139 0.000 0.987 75 D CB 2.156 42.904 40.800 -0.087 0.000 1.328 75 D HN -0.204 nan 8.370 nan 0.000 0.584 76 P HA -0.061 nan 4.420 nan 0.000 0.233 76 P C 1.289 178.602 177.300 0.022 0.000 1.167 76 P CA 0.431 63.372 63.100 -0.265 0.000 0.770 76 P CB 0.144 31.622 31.700 -0.370 0.000 0.837 77 S N -0.125 115.576 115.700 0.002 0.000 2.402 77 S HA -0.171 4.298 4.470 -0.002 0.000 0.233 77 S C 1.987 176.637 174.600 0.082 0.000 1.030 77 S CA 1.373 59.597 58.200 0.040 0.000 1.003 77 S CB -1.847 61.358 63.200 0.008 0.000 0.813 77 S HN 0.049 nan 8.310 nan 0.000 0.477 78 V N 2.180 122.145 119.914 0.085 0.000 2.828 78 V HA -0.175 3.944 4.120 -0.002 0.000 0.260 78 V C 2.561 178.756 176.094 0.169 0.000 1.101 78 V CA 2.359 64.716 62.300 0.096 0.000 1.123 78 V CB -0.924 30.930 31.823 0.052 0.000 0.704 78 V HN 0.739 nan 8.190 nan 0.000 0.493 79 K N -0.234 120.329 120.400 0.272 0.000 2.103 79 K HA -0.217 4.102 4.320 -0.002 0.000 0.207 79 K C 1.933 178.666 176.600 0.222 0.000 1.048 79 K CA 1.900 58.383 56.287 0.326 0.000 0.930 79 K CB -0.115 32.656 32.500 0.452 0.000 0.716 79 K HN 0.496 nan 8.250 nan 0.000 0.444 80 E N 0.788 121.086 120.200 0.162 0.000 2.150 80 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 80 E C 1.819 178.481 176.600 0.102 0.000 0.985 80 E CA 0.964 57.435 56.400 0.119 0.000 0.814 80 E CB -0.061 29.690 29.700 0.085 0.000 0.752 80 E HN 0.193 nan 8.360 nan 0.000 0.466 81 K N 1.074 121.533 120.400 0.098 0.000 2.155 81 K HA -0.041 4.278 4.320 -0.002 0.000 0.203 81 K C 1.996 178.657 176.600 0.100 0.000 1.052 81 K CA 0.522 56.858 56.287 0.083 0.000 0.948 81 K CB -0.350 32.194 32.500 0.073 0.000 0.728 81 K HN -0.068 nan 8.250 nan 0.000 0.448 82 V N 1.223 121.220 119.914 0.138 0.000 2.287 82 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 82 V C 2.131 178.287 176.094 0.104 0.000 1.053 82 V CA 2.031 64.424 62.300 0.155 0.000 1.027 82 V CB -0.401 31.569 31.823 0.246 0.000 0.646 82 V HN 0.342 nan 8.190 nan 0.000 0.447 83 K N -0.174 120.303 120.400 0.129 0.000 2.057 83 K HA -0.252 4.067 4.320 -0.002 0.000 0.207 83 K C 2.264 178.888 176.600 0.041 0.000 1.049 83 K CA 1.848 58.213 56.287 0.130 0.000 0.931 83 K CB -0.234 32.382 32.500 0.193 0.000 0.714 83 K HN 0.622 nan 8.250 nan 0.000 0.440 84 E N 0.450 120.678 120.200 0.046 0.000 2.085 84 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 84 E C 1.512 178.103 176.600 -0.016 0.000 0.994 84 E CA 1.668 58.079 56.400 0.017 0.000 0.801 84 E CB 0.070 29.785 29.700 0.024 0.000 0.743 84 E HN 0.191 nan 8.360 nan 0.000 0.453 85 T N 0.479 115.027 114.554 -0.009 0.000 2.777 85 T HA -0.104 4.245 4.350 -0.002 0.000 0.266 85 T C 1.960 176.610 174.700 -0.084 0.000 1.040 85 T CA 1.272 63.354 62.100 -0.030 0.000 1.141 85 T CB -0.177 68.725 68.868 0.058 0.000 0.868 85 T HN 0.037 nan 8.240 nan 0.000 0.444 86 V N 1.546 121.367 119.914 -0.156 0.000 2.343 86 V HA -0.169 3.950 4.120 -0.002 0.000 0.247 86 V C 2.514 178.399 176.094 -0.348 0.000 1.051 86 V CA 1.659 63.762 62.300 -0.327 0.000 1.036 86 V CB -0.600 30.811 31.823 -0.686 0.000 0.654 86 V HN 0.529 nan 8.190 nan 0.000 0.451 87 E N 0.189 120.217 120.200 -0.286 0.000 2.085 87 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 87 E C 2.327 178.865 176.600 -0.103 0.000 0.994 87 E CA 1.335 57.624 56.400 -0.185 0.000 0.801 87 E CB -0.335 29.322 29.700 -0.072 0.000 0.743 87 E HN 0.609 nan 8.360 nan 0.000 0.453 88 A N 1.374 124.162 122.820 -0.054 0.000 1.902 88 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 88 A C 2.376 179.938 177.584 -0.036 0.000 1.181 88 A CA 1.705 53.762 52.037 0.034 0.000 0.623 88 A CB -0.613 18.401 19.000 0.023 0.000 0.818 88 A HN 0.304 nan 8.150 nan 0.000 0.443 89 A N -0.063 122.695 122.820 -0.104 0.000 1.902 89 A HA -0.061 4.258 4.320 -0.002 0.000 0.217 89 A C 2.107 179.620 177.584 -0.118 0.000 1.181 89 A CA 1.453 53.425 52.037 -0.109 0.000 0.623 89 A CB -0.607 18.339 19.000 -0.089 0.000 0.818 89 A HN 0.500 nan 8.150 nan 0.000 0.443 90 I N -0.043 120.432 120.570 -0.159 0.000 2.163 90 I HA -0.262 3.907 4.170 -0.002 0.000 0.243 90 I C 1.817 177.894 176.117 -0.067 0.000 1.085 90 I CA 1.592 62.798 61.300 -0.157 0.000 1.347 90 I CB -0.473 37.337 38.000 -0.317 0.000 1.044 90 I HN 0.234 nan 8.210 nan 0.000 0.408 91 D N 0.666 121.049 120.400 -0.028 0.000 2.178 91 D HA -0.099 4.540 4.640 -0.002 0.000 0.201 91 D C 2.123 178.455 176.300 0.053 0.000 0.980 91 D CA 1.252 55.279 54.000 0.045 0.000 0.842 91 D CB -0.054 40.821 40.800 0.125 0.000 0.948 91 D HN 0.327 nan 8.370 nan 0.000 0.472 92 L N -0.793 120.431 121.223 0.002 0.000 2.567 92 L HA 0.202 4.541 4.340 -0.002 0.000 0.225 92 L C 1.119 177.948 176.870 -0.068 0.000 1.119 92 L CA 0.205 55.016 54.840 -0.049 0.000 0.871 92 L CB 0.154 42.129 42.059 -0.140 0.000 1.036 92 L HN 0.053 nan 8.230 nan 0.000 0.459 93 G N 1.983 110.737 108.800 -0.077 0.000 2.256 93 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.272 93 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.272 93 G C 0.018 174.816 174.900 -0.171 0.000 1.076 93 G CA 0.608 45.642 45.100 -0.110 0.000 0.882 93 G HN 0.469 nan 8.290 nan 0.000 0.497 94 I N -3.812 116.648 120.570 -0.183 0.000 3.002 94 I HA 0.837 5.006 4.170 -0.002 0.000 0.310 94 I C 0.122 176.088 176.117 -0.251 0.000 1.087 94 I CA -2.227 58.962 61.300 -0.185 0.000 1.017 94 I CB 1.325 39.299 38.000 -0.043 0.000 1.226 94 I HN -0.058 nan 8.210 nan 0.000 0.443 95 Y N 2.301 122.635 120.300 0.056 0.000 2.336 95 Y HA 0.549 5.098 4.550 -0.001 0.000 0.331 95 Y C 0.239 176.174 175.900 0.059 0.000 1.211 95 Y CA -0.271 57.861 58.100 0.052 0.000 1.346 95 Y CB 1.456 39.959 38.460 0.072 0.000 1.271 95 Y HN 0.413 nan 8.280 nan 0.000 0.538 96 V N 5.080 125.100 119.914 0.177 0.000 2.686 96 V HA 0.487 4.606 4.120 -0.002 0.000 0.306 96 V C -0.958 175.172 176.094 0.059 0.000 1.065 96 V CA -0.848 61.526 62.300 0.123 0.000 0.894 96 V CB 1.346 33.208 31.823 0.066 0.000 1.004 96 V HN 0.648 nan 8.190 nan 0.000 0.424 97 I N 7.268 127.871 120.570 0.055 0.000 2.331 97 I HA 0.437 4.606 4.170 -0.002 0.000 0.292 97 I C -0.247 175.926 176.117 0.094 0.000 0.998 97 I CA -0.386 60.923 61.300 0.015 0.000 1.267 97 I CB 1.567 39.544 38.000 -0.038 0.000 1.386 97 I HN 0.458 nan 8.210 nan 0.000 0.476 98 I N 5.374 126.030 120.570 0.143 0.000 2.287 98 I HA 0.147 4.316 4.170 -0.002 0.000 0.290 98 I C -0.418 175.954 176.117 0.424 0.000 1.069 98 I CA -0.211 61.265 61.300 0.294 0.000 1.237 98 I CB 0.630 38.858 38.000 0.379 0.000 1.418 98 I HN 0.528 nan 8.210 nan 0.000 0.481 99 D N 7.085 127.696 120.400 0.352 0.000 2.349 99 D HA 0.058 4.697 4.640 -0.002 0.000 0.232 99 D C -0.707 175.827 176.300 0.390 0.000 1.071 99 D CA -0.456 53.767 54.000 0.372 0.000 0.832 99 D CB 1.010 41.979 40.800 0.282 0.000 1.086 99 D HN 0.437 nan 8.370 nan 0.000 0.504 100 W N 7.045 128.510 121.300 0.275 0.000 2.510 100 W HA 0.083 4.742 4.660 -0.002 0.000 0.388 100 W C -0.516 176.056 176.519 0.089 0.000 1.092 100 W CA -0.412 57.009 57.345 0.126 0.000 1.562 100 W CB 0.164 29.818 29.460 0.323 0.000 1.603 100 W HN 0.516 nan 8.180 nan 0.000 0.396 101 H N 7.946 126.886 119.070 -0.216 0.000 2.855 101 H HA 0.090 4.646 4.556 -0.002 0.000 0.238 101 H C 0.425 175.505 175.328 -0.413 0.000 1.847 101 H CA -0.066 55.810 56.048 -0.287 0.000 1.368 101 H CB -0.356 29.173 29.762 -0.389 0.000 1.758 101 H HN 0.465 nan 8.280 nan 0.000 0.546 102 I N 0.741 121.121 120.570 -0.317 0.000 2.696 102 I HA 0.095 4.264 4.170 -0.002 0.000 0.284 102 I C -0.273 175.689 176.117 -0.258 0.000 1.129 102 I CA -0.198 60.960 61.300 -0.237 0.000 1.410 102 I CB 1.117 39.049 38.000 -0.114 0.000 1.399 102 I HN 0.371 nan 8.210 nan 0.000 0.579 103 L N 3.596 124.747 121.223 -0.120 0.000 2.033 103 L HA 0.085 4.424 4.340 -0.002 0.000 0.115 103 L C 1.935 178.840 176.870 0.058 0.000 1.480 103 L CA 1.479 56.303 54.840 -0.027 0.000 1.036 103 L CB -0.577 41.512 42.059 0.049 0.000 2.060 103 L HN 0.827 nan 8.230 nan 0.000 0.464 104 S N 0.008 115.787 115.700 0.131 0.000 2.402 104 S HA -0.096 4.373 4.470 -0.002 0.000 0.229 104 S C 0.454 175.093 174.600 0.065 0.000 1.021 104 S CA 0.862 59.141 58.200 0.132 0.000 0.974 104 S CB -1.087 62.220 63.200 0.179 0.000 0.800 104 S HN 0.631 nan 8.310 nan 0.000 0.484 105 D N 3.170 123.600 120.400 0.050 0.000 2.545 105 D HA 0.026 4.665 4.640 -0.002 0.000 0.227 105 D C 0.805 177.060 176.300 -0.075 0.000 1.150 105 D CA -0.344 53.650 54.000 -0.010 0.000 1.046 105 D CB -0.453 40.380 40.800 0.054 0.000 1.098 105 D HN 0.607 nan 8.370 nan 0.000 0.502 106 N N 0.802 119.445 118.700 -0.096 0.000 2.457 106 N HA -0.153 4.586 4.740 -0.002 0.000 0.180 106 N C -0.206 175.191 175.510 -0.187 0.000 1.050 106 N CA 0.114 53.071 53.050 -0.155 0.000 0.906 106 N CB 0.155 38.543 38.487 -0.164 0.000 0.968 106 N HN 0.266 nan 8.380 nan 0.000 0.445 107 D N 1.597 121.894 120.400 -0.171 0.000 2.280 107 D HA 0.234 4.873 4.640 -0.002 0.000 0.236 107 D C -1.714 174.453 176.300 -0.221 0.000 1.082 107 D CA -2.375 51.513 54.000 -0.186 0.000 0.834 107 D CB 2.079 42.787 40.800 -0.154 0.000 1.100 107 D HN -0.054 nan 8.370 nan 0.000 0.486 108 P HA -0.076 nan 4.420 nan 0.000 0.226 108 P C 0.753 177.799 177.300 -0.422 0.000 1.153 108 P CA 0.515 63.305 63.100 -0.517 0.000 0.777 108 P CB 0.485 31.497 31.700 -1.146 0.000 0.794 109 N N 0.070 118.629 118.700 -0.234 0.000 2.381 109 N HA -0.038 4.701 4.740 -0.002 0.000 0.182 109 N C 1.883 177.379 175.510 -0.024 0.000 1.025 109 N CA 0.729 53.767 53.050 -0.020 0.000 0.888 109 N CB -0.337 38.141 38.487 -0.015 0.000 0.965 109 N HN 0.262 nan 8.380 nan 0.000 0.438 110 I N -0.022 120.465 120.570 -0.138 0.000 2.118 110 I HA -0.287 3.882 4.170 -0.002 0.000 0.241 110 I C 0.716 176.662 176.117 -0.286 0.000 1.070 110 I CA 1.544 62.672 61.300 -0.288 0.000 1.327 110 I CB -0.304 37.389 38.000 -0.513 0.000 1.034 110 I HN 0.107 nan 8.210 nan 0.000 0.405 111 Y N 0.717 121.132 120.300 0.193 0.000 2.801 111 Y HA 0.165 4.714 4.550 -0.002 0.000 0.318 111 Y C 1.808 177.930 175.900 0.369 0.000 1.073 111 Y CA -0.470 57.808 58.100 0.297 0.000 1.360 111 Y CB 0.071 38.765 38.460 0.390 0.000 1.220 111 Y HN 0.070 nan 8.280 nan 0.000 0.536 112 K N 0.407 121.033 120.400 0.378 0.000 2.148 112 K HA -0.157 4.162 4.320 -0.002 0.000 0.204 112 K C 1.293 178.025 176.600 0.221 0.000 1.050 112 K CA 1.412 57.921 56.287 0.370 0.000 0.942 112 K CB 0.295 33.003 32.500 0.348 0.000 0.724 112 K HN 0.216 nan 8.250 nan 0.000 0.446 113 E N 1.244 121.570 120.200 0.210 0.000 2.107 113 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 113 E C 1.776 178.474 176.600 0.164 0.000 0.982 113 E CA 1.156 57.643 56.400 0.145 0.000 0.809 113 E CB 0.025 29.802 29.700 0.129 0.000 0.756 113 E HN 0.418 nan 8.360 nan 0.000 0.459 114 E N 0.854 121.214 120.200 0.267 0.000 2.106 114 E HA -0.065 4.284 4.350 -0.002 0.000 0.192 114 E C 1.943 178.658 176.600 0.193 0.000 0.984 114 E CA 1.107 57.709 56.400 0.337 0.000 0.806 114 E CB -0.264 29.729 29.700 0.488 0.000 0.750 114 E HN 0.236 nan 8.360 nan 0.000 0.458 115 A N 1.296 124.091 122.820 -0.041 0.000 1.883 115 A HA -0.297 4.022 4.320 -0.002 0.000 0.217 115 A C 1.935 179.370 177.584 -0.248 0.000 1.186 115 A CA 1.910 53.483 52.037 -0.774 0.000 0.624 115 A CB -0.409 18.252 19.000 -0.566 0.000 0.822 115 A HN 0.098 nan 8.150 nan 0.000 0.444 116 K N -0.471 119.887 120.400 -0.070 0.000 2.026 116 K HA -0.147 4.172 4.320 -0.002 0.000 0.208 116 K C 1.642 178.244 176.600 0.003 0.000 1.048 116 K CA 1.528 57.796 56.287 -0.031 0.000 0.929 116 K CB -0.247 32.233 32.500 -0.033 0.000 0.713 116 K HN 0.438 nan 8.250 nan 0.000 0.439 117 D N 0.323 120.747 120.400 0.041 0.000 2.117 117 D HA -0.171 4.468 4.640 -0.002 0.000 0.197 117 D C 1.699 178.032 176.300 0.055 0.000 0.987 117 D CA 0.946 54.985 54.000 0.065 0.000 0.829 117 D CB -0.290 40.582 40.800 0.120 0.000 0.961 117 D HN 0.105 nan 8.370 nan 0.000 0.460 118 F N 0.526 120.405 119.950 -0.118 0.000 2.102 118 F HA -0.214 4.312 4.527 -0.002 0.000 0.298 118 F C 2.039 177.640 175.800 -0.332 0.000 1.105 118 F CA 1.329 59.173 58.000 -0.260 0.000 1.239 118 F CB -0.239 38.467 39.000 -0.489 0.000 0.991 118 F HN -0.191 nan 8.300 nan 0.000 0.474 119 F N 0.771 120.624 119.950 -0.161 0.000 2.259 119 F HA -0.075 4.452 4.527 -0.001 0.000 0.298 119 F C 2.229 177.883 175.800 -0.244 0.000 1.088 119 F CA 1.516 59.366 58.000 -0.250 0.000 1.358 119 F CB -1.018 37.844 39.000 -0.230 0.000 1.040 119 F HN 0.080 nan 8.300 nan 0.000 0.505 120 D N 0.271 120.650 120.400 -0.035 0.000 2.092 120 D HA -0.239 4.400 4.640 -0.002 0.000 0.193 120 D C 2.159 178.408 176.300 -0.086 0.000 0.994 120 D CA 1.690 55.656 54.000 -0.058 0.000 0.828 120 D CB -0.178 40.597 40.800 -0.040 0.000 0.963 120 D HN 0.382 nan 8.370 nan 0.000 0.450 121 E N -1.071 119.053 120.200 -0.127 0.000 2.038 121 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 121 E C 2.108 178.598 176.600 -0.182 0.000 1.000 121 E CA 1.251 57.562 56.400 -0.149 0.000 0.803 121 E CB -0.035 29.573 29.700 -0.152 0.000 0.750 121 E HN 0.241 nan 8.360 nan 0.000 0.448 122 M N 0.771 120.216 119.600 -0.258 0.000 2.159 122 M HA -0.118 4.361 4.480 -0.002 0.000 0.263 122 M C 2.601 178.977 176.300 0.128 0.000 1.063 122 M CA 1.731 56.980 55.300 -0.084 0.000 1.110 122 M CB -1.053 31.469 32.600 -0.132 0.000 1.374 122 M HN 0.199 nan 8.290 nan 0.000 0.411 123 S N -0.637 115.138 115.700 0.125 0.000 2.436 123 S HA -0.110 4.359 4.470 -0.002 0.000 0.228 123 S C 1.814 176.460 174.600 0.077 0.000 1.014 123 S CA 1.054 59.365 58.200 0.185 0.000 0.950 123 S CB -0.387 62.815 63.200 0.003 0.000 0.784 123 S HN 0.550 nan 8.310 nan 0.000 0.504 124 E N 1.305 121.496 120.200 -0.014 0.000 2.072 124 E HA -0.045 4.304 4.350 -0.002 0.000 0.191 124 E C 1.995 178.541 176.600 -0.089 0.000 0.985 124 E CA 1.052 57.426 56.400 -0.043 0.000 0.801 124 E CB -0.221 29.441 29.700 -0.064 0.000 0.750 124 E HN 0.550 nan 8.360 nan 0.000 0.452 125 L N -0.646 120.443 121.223 -0.223 0.000 2.056 125 L HA -0.151 4.188 4.340 -0.002 0.000 0.207 125 L C 1.324 177.915 176.870 -0.465 0.000 1.078 125 L CA 1.209 55.748 54.840 -0.502 0.000 0.749 125 L CB -0.092 41.365 42.059 -1.003 0.000 0.901 125 L HN 0.286 nan 8.230 nan 0.000 0.433 126 Y N -2.191 118.192 120.300 0.138 0.000 2.588 126 Y HA 0.248 4.797 4.550 -0.002 0.000 0.247 126 Y C 2.021 178.085 175.900 0.273 0.000 1.157 126 Y CA -0.099 58.126 58.100 0.207 0.000 1.215 126 Y CB 0.197 38.699 38.460 0.071 0.000 1.245 126 Y HN -0.018 nan 8.280 nan 0.000 0.534 127 G N -0.028 108.960 108.800 0.313 0.000 2.498 127 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.219 127 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.219 127 G C 0.814 175.837 174.900 0.204 0.000 1.119 127 G CA 1.010 46.274 45.100 0.273 0.000 0.766 127 G HN 0.326 nan 8.290 nan 0.000 0.552 128 D N -1.422 119.079 120.400 0.169 0.000 2.340 128 D HA 0.158 4.797 4.640 -0.002 0.000 0.220 128 D C -0.219 176.042 176.300 -0.066 0.000 1.039 128 D CA -0.029 53.979 54.000 0.014 0.000 0.866 128 D CB 0.104 40.846 40.800 -0.097 0.000 0.913 128 D HN 0.386 nan 8.370 nan 0.000 0.523 129 Y N -0.444 119.922 120.300 0.109 0.000 2.387 129 Y HA 0.279 4.828 4.550 -0.002 0.000 0.330 129 Y C -1.363 174.590 175.900 0.090 0.000 1.133 129 Y CA -2.253 55.901 58.100 0.089 0.000 1.152 129 Y CB 1.344 39.857 38.460 0.088 0.000 1.215 129 Y HN -0.120 nan 8.280 nan 0.000 0.466 130 P HA -0.047 nan 4.420 nan 0.000 0.241 130 P C 0.048 177.515 177.300 0.279 0.000 1.191 130 P CA 1.063 64.297 63.100 0.224 0.000 0.771 130 P CB 0.402 32.230 31.700 0.213 0.000 0.929 131 N N -0.041 118.775 118.700 0.193 0.000 2.459 131 N HA -0.001 4.738 4.740 -0.002 0.000 0.181 131 N C 0.392 176.004 175.510 0.169 0.000 1.046 131 N CA 0.482 53.606 53.050 0.123 0.000 0.904 131 N CB 0.151 38.613 38.487 -0.041 0.000 0.964 131 N HN 0.096 nan 8.380 nan 0.000 0.444 132 V N 2.412 122.368 119.914 0.069 0.000 2.498 132 V HA 0.298 4.417 4.120 -0.002 0.000 0.279 132 V C 0.153 176.123 176.094 -0.207 0.000 1.048 132 V CA -0.186 62.042 62.300 -0.119 0.000 0.967 132 V CB 1.432 33.142 31.823 -0.188 0.000 0.988 132 V HN 0.028 nan 8.190 nan 0.000 0.473 133 I N 4.963 125.378 120.570 -0.258 0.000 2.466 133 I HA 0.426 4.595 4.170 -0.002 0.000 0.289 133 I C -1.165 174.785 176.117 -0.280 0.000 1.026 133 I CA -0.622 60.535 61.300 -0.240 0.000 1.078 133 I CB 1.794 39.703 38.000 -0.152 0.000 1.249 133 I HN 0.475 nan 8.210 nan 0.000 0.429 134 Y N 3.907 124.219 120.300 0.019 0.000 2.320 134 Y HA 0.381 4.929 4.550 -0.002 0.000 0.334 134 Y C 0.289 176.176 175.900 -0.021 0.000 1.055 134 Y CA -0.621 57.501 58.100 0.037 0.000 1.143 134 Y CB 1.069 39.456 38.460 -0.121 0.000 1.193 134 Y HN 0.472 nan 8.280 nan 0.000 0.477 135 E N 4.825 125.170 120.200 0.241 0.000 2.149 135 E HA 0.280 4.628 4.350 -0.002 0.000 0.255 135 E C 0.109 176.874 176.600 0.276 0.000 0.888 135 E CA -0.294 56.214 56.400 0.180 0.000 0.742 135 E CB 0.432 30.229 29.700 0.161 0.000 1.164 135 E HN 0.837 nan 8.360 nan 0.000 0.422 136 I N 1.176 121.819 120.570 0.121 0.000 3.793 136 I HA 0.463 4.632 4.170 -0.002 0.000 0.315 136 I C 0.402 176.777 176.117 0.430 0.000 1.275 136 I CA -0.208 61.164 61.300 0.119 0.000 1.214 136 I CB 0.621 38.489 38.000 -0.221 0.000 1.018 136 I HN 0.290 nan 8.210 nan 0.000 0.439 137 A N 1.727 124.754 122.820 0.345 0.000 2.599 137 A HA 0.244 4.563 4.320 -0.002 0.000 0.300 137 A C 0.366 178.021 177.584 0.118 0.000 1.151 137 A CA -0.478 51.724 52.037 0.274 0.000 0.883 137 A CB 0.034 19.115 19.000 0.134 0.000 1.480 137 A HN 0.208 nan 8.150 nan 0.000 0.401 138 N N 2.038 120.769 118.700 0.052 0.000 2.023 138 N HA -0.190 4.548 4.740 -0.002 0.000 0.200 138 N C 0.332 175.794 175.510 -0.080 0.000 1.048 138 N CA 2.496 55.508 53.050 -0.064 0.000 0.872 138 N CB 0.087 38.302 38.487 -0.453 0.000 1.070 138 N HN 0.717 nan 8.380 nan 0.000 0.441 139 E N -0.413 119.696 120.200 -0.152 0.000 2.761 139 E HA 0.305 4.654 4.350 -0.002 0.000 0.266 139 E C -2.613 173.854 176.600 -0.222 0.000 1.097 139 E CA -1.695 54.626 56.400 -0.132 0.000 0.773 139 E CB 2.098 31.798 29.700 0.000 0.000 1.453 139 E HN 0.350 nan 8.360 nan 0.000 0.388 140 P HA 0.011 nan 4.420 nan 0.000 0.269 140 P C -0.982 176.050 177.300 -0.447 0.000 1.209 140 P CA 0.071 63.017 63.100 -0.256 0.000 0.776 140 P CB 0.500 32.108 31.700 -0.154 0.000 0.876 141 N N -0.239 118.135 118.700 -0.545 0.000 2.961 141 N HA 0.698 5.437 4.740 -0.002 0.000 0.245 141 N C -1.129 174.040 175.510 -0.567 0.000 1.404 141 N CA -0.867 51.637 53.050 -0.910 0.000 0.880 141 N CB 1.160 38.469 38.487 -1.964 0.000 1.461 141 N HN 0.653 nan 8.380 nan 0.000 0.510 142 G N -0.858 107.625 108.800 -0.528 0.000 2.674 142 G HA2 0.021 3.980 3.960 -0.002 0.000 0.686 142 G HA3 0.021 3.980 3.960 -0.002 0.000 0.686 142 G C 0.310 175.116 174.900 -0.156 0.000 1.195 142 G CA -0.176 44.780 45.100 -0.239 0.000 0.776 142 G HN 1.436 nan 8.290 nan 0.000 0.654 143 S N -0.520 115.135 115.700 -0.076 0.000 2.481 143 S HA -0.006 4.462 4.470 -0.002 0.000 0.231 143 S C 1.502 176.066 174.600 -0.061 0.000 0.996 143 S CA 1.600 59.770 58.200 -0.050 0.000 0.942 143 S CB 0.065 63.259 63.200 -0.010 0.000 0.768 143 S HN 1.109 nan 8.310 nan 0.000 0.520 144 D N 1.047 121.407 120.400 -0.068 0.000 2.339 144 D HA 0.043 4.682 4.640 -0.002 0.000 0.217 144 D C -0.156 176.093 176.300 -0.085 0.000 1.050 144 D CA -0.069 53.891 54.000 -0.065 0.000 0.856 144 D CB 0.184 40.951 40.800 -0.054 0.000 0.922 144 D HN 0.282 nan 8.370 nan 0.000 0.518 145 V N 1.837 121.685 119.914 -0.110 0.000 2.334 145 V HA 0.336 4.455 4.120 -0.002 0.000 0.281 145 V C 0.409 176.441 176.094 -0.104 0.000 1.016 145 V CA -0.408 61.820 62.300 -0.119 0.000 0.832 145 V CB 1.170 32.899 31.823 -0.157 0.000 0.999 145 V HN 0.317 nan 8.190 nan 0.000 0.439 146 T N 0.716 115.222 114.554 -0.081 0.000 2.930 146 T HA 0.325 4.674 4.350 -0.002 0.000 0.290 146 T C 0.729 175.431 174.700 0.003 0.000 1.052 146 T CA -0.583 61.484 62.100 -0.055 0.000 1.017 146 T CB 1.865 70.693 68.868 -0.066 0.000 1.137 146 T HN 0.626 nan 8.240 nan 0.000 0.511 147 W N 1.363 122.595 121.300 -0.114 0.000 2.332 147 W HA -0.172 4.487 4.660 -0.001 0.000 0.321 147 W C 0.814 177.319 176.519 -0.023 0.000 1.219 147 W CA 2.098 59.413 57.345 -0.049 0.000 1.277 147 W CB -0.368 29.074 29.460 -0.030 0.000 1.161 147 W HN 0.745 nan 8.180 nan 0.000 0.476 148 D N -0.108 120.305 120.400 0.023 0.000 2.178 148 D HA -0.162 4.477 4.640 -0.002 0.000 0.202 148 D C 1.619 177.843 176.300 -0.126 0.000 0.974 148 D CA 1.337 55.302 54.000 -0.059 0.000 0.841 148 D CB -0.555 40.279 40.800 0.056 0.000 0.953 148 D HN 0.214 nan 8.370 nan 0.000 0.478 149 N N -0.581 118.058 118.700 -0.101 0.000 2.414 149 N HA 0.022 4.761 4.740 -0.002 0.000 0.177 149 N C 1.373 176.819 175.510 -0.106 0.000 1.062 149 N CA 0.461 53.458 53.050 -0.088 0.000 0.890 149 N CB 0.477 38.929 38.487 -0.058 0.000 1.070 149 N HN 0.084 nan 8.380 nan 0.000 0.454 150 Q N 0.086 119.809 119.800 -0.129 0.000 2.580 150 Q HA 0.377 4.716 4.340 -0.002 0.000 0.239 150 Q C 1.994 177.906 176.000 -0.146 0.000 0.873 150 Q CA 0.270 56.003 55.803 -0.118 0.000 0.951 150 Q CB 0.400 29.071 28.738 -0.113 0.000 1.172 150 Q HN 0.165 nan 8.270 nan 0.000 0.616 151 I N 0.478 120.915 120.570 -0.222 0.000 2.277 151 I HA -0.148 4.021 4.170 -0.002 0.000 0.243 151 I C 2.232 178.099 176.117 -0.417 0.000 1.094 151 I CA 0.976 62.129 61.300 -0.245 0.000 1.393 151 I CB -0.142 37.758 38.000 -0.167 0.000 1.078 151 I HN 0.122 nan 8.210 nan 0.000 0.417 152 K N 1.436 121.334 120.400 -0.836 0.000 2.026 152 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 152 K C -0.612 175.782 176.600 -0.343 0.000 1.048 152 K CA 1.653 57.448 56.287 -0.820 0.000 0.929 152 K CB -0.873 31.008 32.500 -1.033 0.000 0.713 152 K HN 0.126 nan 8.250 nan 0.000 0.439 153 P HA -0.178 nan 4.420 nan 0.000 0.216 153 P C 0.940 178.197 177.300 -0.072 0.000 1.150 153 P CA 1.095 64.120 63.100 -0.125 0.000 0.837 153 P CB -0.165 31.481 31.700 -0.091 0.000 0.786 154 Y N 0.961 121.160 120.300 -0.168 0.000 2.145 154 Y HA -0.202 4.347 4.550 -0.002 0.000 0.286 154 Y C 2.390 178.213 175.900 -0.129 0.000 1.145 154 Y CA 1.945 59.971 58.100 -0.123 0.000 1.148 154 Y CB -1.008 37.390 38.460 -0.103 0.000 0.981 154 Y HN -0.099 nan 8.280 nan 0.000 0.507 155 A N 0.621 123.350 122.820 -0.151 0.000 1.917 155 A HA -0.267 4.052 4.320 -0.002 0.000 0.219 155 A C 1.991 179.430 177.584 -0.241 0.000 1.182 155 A CA 2.142 54.046 52.037 -0.221 0.000 0.633 155 A CB -0.830 18.113 19.000 -0.094 0.000 0.819 155 A HN 0.696 nan 8.150 nan 0.000 0.448 156 E N -1.020 119.070 120.200 -0.183 0.000 2.478 156 E HA -0.094 4.255 4.350 -0.002 0.000 0.198 156 E C 1.681 178.183 176.600 -0.163 0.000 1.046 156 E CA 0.638 56.952 56.400 -0.143 0.000 0.870 156 E CB 0.048 29.686 29.700 -0.103 0.000 0.818 156 E HN 0.779 nan 8.360 nan 0.000 0.527 157 E N -0.304 119.761 120.200 -0.226 0.000 2.201 157 E HA -0.038 4.311 4.350 -0.002 0.000 0.193 157 E C 1.816 178.249 176.600 -0.278 0.000 0.957 157 E CA 0.180 56.449 56.400 -0.217 0.000 0.858 157 E CB 0.623 30.207 29.700 -0.193 0.000 0.816 157 E HN 0.026 nan 8.360 nan 0.000 0.475 158 V N 1.181 120.836 119.914 -0.431 0.000 2.446 158 V HA -0.152 3.967 4.120 -0.002 0.000 0.244 158 V C 2.180 178.065 176.094 -0.349 0.000 1.039 158 V CA 0.995 63.033 62.300 -0.437 0.000 1.045 158 V CB -0.206 31.214 31.823 -0.672 0.000 0.681 158 V HN 0.260 nan 8.190 nan 0.000 0.459 159 I N 0.544 120.925 120.570 -0.314 0.000 2.163 159 I HA -0.162 4.007 4.170 -0.002 0.000 0.243 159 I C -0.221 175.775 176.117 -0.201 0.000 1.085 159 I CA 1.691 62.837 61.300 -0.257 0.000 1.347 159 I CB -1.453 36.435 38.000 -0.187 0.000 1.044 159 I HN 0.355 nan 8.210 nan 0.000 0.408 160 P HA -0.123 nan 4.420 nan 0.000 0.218 160 P C 1.941 179.167 177.300 -0.124 0.000 1.148 160 P CA 1.138 64.165 63.100 -0.122 0.000 0.822 160 P CB -0.003 31.636 31.700 -0.102 0.000 0.784 161 V N -0.441 119.387 119.914 -0.144 0.000 2.358 161 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 161 V C 2.343 178.353 176.094 -0.140 0.000 1.047 161 V CA 1.528 63.755 62.300 -0.122 0.000 1.035 161 V CB -0.976 30.779 31.823 -0.112 0.000 0.658 161 V HN 0.062 nan 8.190 nan 0.000 0.452 162 I N -0.679 119.765 120.570 -0.211 0.000 2.226 162 I HA -0.181 3.988 4.170 -0.002 0.000 0.245 162 I C 2.683 178.692 176.117 -0.181 0.000 1.100 162 I CA 1.207 62.339 61.300 -0.280 0.000 1.374 162 I CB -0.410 37.283 38.000 -0.512 0.000 1.057 162 I HN 0.191 nan 8.210 nan 0.000 0.413 163 R N 0.430 120.841 120.500 -0.148 0.000 2.189 163 R HA -0.146 4.193 4.340 -0.002 0.000 0.218 163 R C 1.590 177.854 176.300 -0.059 0.000 1.074 163 R CA 1.042 57.089 56.100 -0.088 0.000 0.991 163 R CB -0.772 29.482 30.300 -0.078 0.000 0.883 163 R HN 0.343 nan 8.270 nan 0.000 0.457 164 D N 0.336 120.698 120.400 -0.064 0.000 2.263 164 D HA -0.090 4.549 4.640 -0.002 0.000 0.208 164 D C 0.984 177.265 176.300 -0.032 0.000 0.971 164 D CA 1.079 55.053 54.000 -0.044 0.000 0.867 164 D CB 0.059 40.832 40.800 -0.045 0.000 0.929 164 D HN 0.339 nan 8.370 nan 0.000 0.492 165 N N -1.313 117.367 118.700 -0.034 0.000 2.463 165 N HA 0.016 4.755 4.740 -0.002 0.000 0.183 165 N C -0.439 175.082 175.510 0.019 0.000 1.064 165 N CA 0.065 53.108 53.050 -0.011 0.000 0.879 165 N CB 0.845 39.324 38.487 -0.013 0.000 1.148 165 N HN -0.075 nan 8.380 nan 0.000 0.451 166 D N 0.388 120.798 120.400 0.017 0.000 2.346 166 D HA 0.142 4.781 4.640 -0.002 0.000 0.255 166 D C -2.147 174.179 176.300 0.043 0.000 1.276 166 D CA -2.040 52.002 54.000 0.070 0.000 0.941 166 D CB 1.444 42.341 40.800 0.162 0.000 1.199 166 D HN 0.005 nan 8.370 nan 0.000 0.537 167 P HA -0.008 nan 4.420 nan 0.000 0.233 167 P C 0.216 177.536 177.300 0.033 0.000 1.167 167 P CA 0.637 63.748 63.100 0.019 0.000 0.770 167 P CB 0.419 32.128 31.700 0.014 0.000 0.837 168 N N -2.486 116.250 118.700 0.061 0.000 2.118 168 N HA 0.065 4.804 4.740 -0.002 0.000 0.226 168 N C 0.167 175.730 175.510 0.089 0.000 1.305 168 N CA -0.444 52.643 53.050 0.061 0.000 0.890 168 N CB -0.101 38.417 38.487 0.052 0.000 1.118 168 N HN -0.091 nan 8.380 nan 0.000 0.511 169 N N 1.618 120.404 118.700 0.143 0.000 2.444 169 N HA 0.194 4.933 4.740 -0.002 0.000 0.255 169 N C 0.227 175.827 175.510 0.149 0.000 1.255 169 N CA -0.135 53.007 53.050 0.154 0.000 0.933 169 N CB 1.054 39.656 38.487 0.192 0.000 1.143 169 N HN 0.055 nan 8.380 nan 0.000 0.453 170 I N 1.374 121.999 120.570 0.092 0.000 2.648 170 I HA 0.027 4.196 4.170 -0.002 0.000 0.284 170 I C 0.307 176.485 176.117 0.102 0.000 1.153 170 I CA -0.044 61.292 61.300 0.060 0.000 1.426 170 I CB -0.136 37.875 38.000 0.018 0.000 1.381 170 I HN 0.023 nan 8.210 nan 0.000 0.571 171 V N 7.666 127.611 119.914 0.052 0.000 2.417 171 V HA 0.425 4.544 4.120 -0.002 0.000 0.291 171 V C 0.269 176.340 176.094 -0.038 0.000 1.024 171 V CA -0.640 61.676 62.300 0.027 0.000 0.861 171 V CB 1.948 33.744 31.823 -0.046 0.000 0.985 171 V HN 0.414 nan 8.190 nan 0.000 0.436 172 I N 5.014 125.567 120.570 -0.030 0.000 2.331 172 I HA 0.439 4.608 4.170 -0.002 0.000 0.292 172 I C -0.515 175.614 176.117 0.020 0.000 0.998 172 I CA -0.568 60.715 61.300 -0.027 0.000 1.267 172 I CB 1.689 39.657 38.000 -0.052 0.000 1.386 172 I HN 0.271 nan 8.210 nan 0.000 0.476 173 V N 5.406 125.344 119.914 0.039 0.000 2.448 173 V HA 0.481 4.600 4.120 -0.002 0.000 0.295 173 V C 0.757 176.998 176.094 0.245 0.000 1.025 173 V CA -0.703 61.692 62.300 0.158 0.000 0.859 173 V CB 1.476 33.435 31.823 0.227 0.000 0.988 173 V HN 0.896 nan 8.190 nan 0.000 0.431 174 G N 3.156 112.080 108.800 0.207 0.000 2.594 174 G HA2 0.501 4.460 3.960 -0.002 0.000 0.243 174 G HA3 0.501 4.460 3.960 -0.002 0.000 0.243 174 G C 0.181 175.225 174.900 0.240 0.000 1.229 174 G CA 0.435 45.617 45.100 0.137 0.000 0.843 174 G HN 0.858 nan 8.290 nan 0.000 0.578 175 T N -1.615 113.017 114.554 0.130 0.000 2.883 175 T HA 0.714 5.063 4.350 -0.002 0.000 0.284 175 T C 0.706 175.453 174.700 0.078 0.000 1.041 175 T CA -0.105 62.104 62.100 0.181 0.000 1.007 175 T CB 1.448 70.362 68.868 0.077 0.000 1.220 175 T HN 0.890 nan 8.240 nan 0.000 0.552 176 G N -0.250 108.605 108.800 0.091 0.000 2.636 176 G HA2 0.427 4.386 3.960 -0.002 0.000 0.246 176 G HA3 0.427 4.386 3.960 -0.002 0.000 0.246 176 G C 0.030 174.927 174.900 -0.004 0.000 1.216 176 G CA -0.062 45.038 45.100 -0.000 0.000 0.854 176 G HN 1.472 nan 8.290 nan 0.000 0.572 177 T N 0.926 115.428 114.554 -0.087 0.000 3.429 177 T HA -0.195 4.154 4.350 -0.002 0.000 0.417 177 T C 0.300 175.144 174.700 0.239 0.000 0.767 177 T CA 1.030 63.140 62.100 0.017 0.000 2.141 177 T CB -1.713 67.281 68.868 0.211 0.000 1.699 177 T HN 1.085 nan 8.240 nan 0.000 0.685 178 W N -0.629 120.665 121.300 -0.010 0.000 5.770 178 W HA -0.303 4.356 4.660 -0.002 0.000 0.389 178 W C 0.761 177.227 176.519 -0.088 0.000 1.469 178 W CA 0.783 58.110 57.345 -0.030 0.000 0.975 178 W CB -2.669 26.796 29.460 0.009 0.000 2.622 178 W HN 0.988 nan 8.180 nan 0.000 1.500 179 S N -1.236 114.459 115.700 -0.009 0.000 3.706 179 S HA -0.272 4.197 4.470 -0.002 0.000 0.363 179 S C 1.070 175.650 174.600 -0.033 0.000 0.999 179 S CA 1.605 59.733 58.200 -0.120 0.000 1.143 179 S CB -1.059 61.816 63.200 -0.542 0.000 0.902 179 S HN 0.676 nan 8.310 nan 0.000 0.476 180 Q N -0.221 119.639 119.800 0.099 0.000 2.402 180 Q HA 0.095 4.434 4.340 -0.002 0.000 0.231 180 Q C -0.133 176.071 176.000 0.340 0.000 0.888 180 Q CA 0.074 56.011 55.803 0.223 0.000 0.938 180 Q CB 0.359 29.205 28.738 0.179 0.000 1.086 180 Q HN 0.394 nan 8.270 nan 0.000 0.543 181 D N 1.480 121.966 120.400 0.145 0.000 2.845 181 D HA -0.006 4.633 4.640 -0.002 0.000 0.235 181 D C 1.130 177.231 176.300 -0.331 0.000 1.158 181 D CA 0.077 53.964 54.000 -0.188 0.000 0.990 181 D CB 0.808 41.614 40.800 0.009 0.000 1.094 181 D HN 0.092 nan 8.370 nan 0.000 0.486 182 V N -1.056 118.809 119.914 -0.082 0.000 2.970 182 V HA -0.217 3.902 4.120 -0.002 0.000 0.260 182 V C 1.788 177.735 176.094 -0.245 0.000 1.100 182 V CA 1.237 63.460 62.300 -0.130 0.000 1.122 182 V CB -1.189 30.664 31.823 0.051 0.000 0.721 182 V HN 0.431 nan 8.190 nan 0.000 0.483 183 H N 0.688 119.625 119.070 -0.221 0.000 2.357 183 H HA -0.092 4.463 4.556 -0.002 0.000 0.301 183 H C 2.173 177.303 175.328 -0.329 0.000 1.082 183 H CA 1.924 57.839 56.048 -0.221 0.000 1.342 183 H CB -0.868 28.679 29.762 -0.358 0.000 1.389 183 H HN 0.550 nan 8.280 nan 0.000 0.511 184 H N 0.655 119.487 119.070 -0.397 0.000 2.428 184 H HA 0.191 4.747 4.556 -0.002 0.000 0.296 184 H C 2.407 177.372 175.328 -0.605 0.000 1.062 184 H CA 0.837 56.696 56.048 -0.315 0.000 1.350 184 H CB -0.045 29.581 29.762 -0.226 0.000 1.403 184 H HN 0.551 nan 8.280 nan 0.000 0.533 185 A N 1.273 123.522 122.820 -0.951 0.000 1.930 185 A HA -0.065 4.254 4.320 -0.002 0.000 0.217 185 A C 2.506 179.464 177.584 -1.045 0.000 1.175 185 A CA 1.322 52.256 52.037 -1.838 0.000 0.627 185 A CB -1.014 16.643 19.000 -2.238 0.000 0.815 185 A HN 0.472 nan 8.150 nan 0.000 0.443 186 A N -0.224 122.174 122.820 -0.702 0.000 2.024 186 A HA -0.172 4.147 4.320 -0.002 0.000 0.220 186 A C 1.581 179.028 177.584 -0.229 0.000 1.164 186 A CA 1.847 53.628 52.037 -0.425 0.000 0.643 186 A CB -0.414 18.426 19.000 -0.266 0.000 0.806 186 A HN 0.439 nan 8.150 nan 0.000 0.451 187 D N -1.210 119.105 120.400 -0.142 0.000 2.348 187 D HA 0.019 4.658 4.640 -0.002 0.000 0.211 187 D C 0.240 176.550 176.300 0.018 0.000 0.998 187 D CA 0.610 54.602 54.000 -0.014 0.000 0.873 187 D CB 0.039 40.880 40.800 0.068 0.000 0.925 187 D HN 0.416 nan 8.370 nan 0.000 0.524 188 N N 0.724 119.427 118.700 0.005 0.000 2.673 188 N HA 0.028 4.766 4.740 -0.002 0.000 0.265 188 N C -0.986 174.703 175.510 0.297 0.000 1.709 188 N CA -0.181 52.980 53.050 0.185 0.000 0.792 188 N CB 0.344 39.026 38.487 0.326 0.000 1.286 188 N HN -0.114 nan 8.380 nan 0.000 0.506 189 Q N 0.427 120.319 119.800 0.152 0.000 2.417 189 Q HA 0.295 4.634 4.340 -0.002 0.000 0.241 189 Q C 0.096 176.302 176.000 0.344 0.000 1.008 189 Q CA -0.203 55.745 55.803 0.241 0.000 0.901 189 Q CB 1.557 30.394 28.738 0.165 0.000 1.259 189 Q HN 0.383 nan 8.270 nan 0.000 0.489 190 L N 0.755 122.251 121.223 0.455 0.000 2.452 190 L HA 0.046 4.385 4.340 -0.002 0.000 0.267 190 L C 1.115 178.088 176.870 0.172 0.000 1.188 190 L CA -0.047 54.964 54.840 0.285 0.000 0.821 190 L CB 0.433 42.647 42.059 0.259 0.000 1.102 190 L HN 0.841 nan 8.230 nan 0.000 0.470 191 A N 1.006 123.888 122.820 0.102 0.000 1.929 191 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 191 A C 0.996 178.608 177.584 0.047 0.000 1.176 191 A CA 0.528 52.603 52.037 0.064 0.000 0.628 191 A CB -0.308 18.715 19.000 0.039 0.000 0.816 191 A HN 0.835 nan 8.150 nan 0.000 0.444 192 D N 0.513 120.933 120.400 0.034 0.000 2.487 192 D HA 0.034 4.673 4.640 -0.002 0.000 0.243 192 D C -1.460 174.851 176.300 0.019 0.000 1.154 192 D CA -0.926 53.082 54.000 0.012 0.000 0.876 192 D CB 1.034 41.827 40.800 -0.012 0.000 1.161 192 D HN 0.166 nan 8.370 nan 0.000 0.478 193 P HA -0.005 nan 4.420 nan 0.000 0.236 193 P C 0.009 177.317 177.300 0.013 0.000 1.177 193 P CA 0.339 63.452 63.100 0.021 0.000 0.773 193 P CB 0.432 32.143 31.700 0.019 0.000 0.878 194 N N 0.731 119.434 118.700 0.004 0.000 2.908 194 N HA 0.179 4.918 4.740 -0.002 0.000 0.316 194 N C -0.292 175.207 175.510 -0.018 0.000 1.619 194 N CA -0.076 52.976 53.050 0.003 0.000 1.045 194 N CB 1.363 39.861 38.487 0.018 0.000 1.357 194 N HN 0.060 nan 8.380 nan 0.000 0.501 195 V N -2.013 117.869 119.914 -0.052 0.000 2.864 195 V HA 0.727 4.846 4.120 -0.002 0.000 0.314 195 V C -0.128 175.840 176.094 -0.210 0.000 1.073 195 V CA -0.908 61.310 62.300 -0.137 0.000 0.956 195 V CB 2.448 34.154 31.823 -0.195 0.000 1.023 195 V HN -0.012 nan 8.190 nan 0.000 0.435 196 M N 2.650 122.095 119.600 -0.258 0.000 2.572 196 M HA 0.610 5.089 4.480 -0.002 0.000 0.299 196 M C -1.732 174.336 176.300 -0.387 0.000 1.205 196 M CA -0.404 54.762 55.300 -0.224 0.000 0.876 196 M CB 2.853 35.494 32.600 0.067 0.000 1.728 196 M HN 0.745 nan 8.290 nan 0.000 0.458 197 Y N 0.392 120.769 120.300 0.128 0.000 2.342 197 Y HA 0.664 5.213 4.550 -0.001 0.000 0.334 197 Y C 0.430 176.433 175.900 0.171 0.000 1.067 197 Y CA -0.985 57.181 58.100 0.110 0.000 1.128 197 Y CB 1.200 39.657 38.460 -0.005 0.000 1.200 197 Y HN 0.721 nan 8.280 nan 0.000 0.464 198 A N 3.612 126.594 122.820 0.270 0.000 2.388 198 A HA 0.486 4.804 4.320 -0.002 0.000 0.257 198 A C -1.338 176.394 177.584 0.247 0.000 1.095 198 A CA -0.100 52.071 52.037 0.224 0.000 0.791 198 A CB -0.064 18.953 19.000 0.027 0.000 1.029 198 A HN 0.636 nan 8.150 nan 0.000 0.489 199 F N 2.158 122.217 119.950 0.182 0.000 2.539 199 F HA 0.519 5.046 4.527 -0.000 0.000 0.318 199 F C -0.458 175.562 175.800 0.367 0.000 1.135 199 F CA -0.338 57.776 58.000 0.190 0.000 0.915 199 F CB 1.524 40.665 39.000 0.235 0.000 1.176 199 F HN 0.712 nan 8.300 nan 0.000 0.440 200 H N 6.589 125.246 119.070 -0.688 0.000 2.529 200 H HA 0.597 5.152 4.556 -0.002 0.000 0.348 200 H C -1.170 173.703 175.328 -0.759 0.000 1.079 200 H CA -0.852 54.872 56.048 -0.540 0.000 1.198 200 H CB 2.064 31.658 29.762 -0.280 0.000 1.521 200 H HN 0.600 nan 8.280 nan 0.000 0.514 201 F N 0.085 119.693 119.950 -0.571 0.000 2.692 201 F HA 0.547 5.073 4.527 -0.001 0.000 0.320 201 F C -2.041 173.596 175.800 -0.271 0.000 1.123 201 F CA -1.227 56.504 58.000 -0.448 0.000 0.961 201 F CB 1.370 39.879 39.000 -0.818 0.000 1.383 201 F HN 0.300 nan 8.300 nan 0.000 0.483 202 Y N 1.077 121.502 120.300 0.208 0.000 2.331 202 Y HA 0.597 5.146 4.550 -0.002 0.000 0.334 202 Y C 0.954 176.929 175.900 0.125 0.000 0.960 202 Y CA -0.433 57.665 58.100 -0.003 0.000 1.130 202 Y CB 2.124 40.504 38.460 -0.133 0.000 1.164 202 Y HN 0.937 nan 8.280 nan 0.000 0.458 203 A N 2.720 125.724 122.820 0.307 0.000 1.908 203 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 203 A C 2.226 179.876 177.584 0.110 0.000 1.181 203 A CA 1.994 54.250 52.037 0.366 0.000 0.627 203 A CB -1.009 18.251 19.000 0.434 0.000 0.818 203 A HN 1.009 nan 8.150 nan 0.000 0.445 204 G N -2.407 106.278 108.800 -0.192 0.000 2.776 204 G HA2 0.170 4.129 3.960 -0.002 0.000 0.209 204 G HA3 0.170 4.129 3.960 -0.002 0.000 0.209 204 G C 1.088 175.580 174.900 -0.680 0.000 1.145 204 G CA 1.463 45.937 45.100 -1.043 0.000 0.791 204 G HN 0.460 nan 8.290 nan 0.000 0.530 205 T N -1.072 113.257 114.554 -0.374 0.000 3.115 205 T HA 0.178 4.526 4.350 -0.002 0.000 0.256 205 T C 0.225 174.739 174.700 -0.310 0.000 0.970 205 T CA -0.189 61.651 62.100 -0.433 0.000 1.010 205 T CB 0.267 68.737 68.868 -0.664 0.000 1.151 205 T HN 0.194 nan 8.240 nan 0.000 0.479 206 H N 0.990 120.162 119.070 0.170 0.000 2.502 206 H HA 0.669 5.224 4.556 -0.002 0.000 0.327 206 H C 0.529 176.080 175.328 0.373 0.000 1.099 206 H CA -0.233 55.976 56.048 0.268 0.000 1.323 206 H CB 1.235 31.181 29.762 0.307 0.000 1.450 206 H HN 0.401 nan 8.280 nan 0.000 0.502 207 G N 0.783 109.794 108.800 0.352 0.000 3.122 207 G HA2 0.069 4.028 3.960 -0.002 0.000 0.180 207 G HA3 0.069 4.028 3.960 -0.002 0.000 0.180 207 G C 0.675 175.556 174.900 -0.032 0.000 1.279 207 G CA -0.237 44.934 45.100 0.118 0.000 0.987 207 G HN 0.452 nan 8.290 nan 0.000 0.589 208 Q N 0.242 119.962 119.800 -0.133 0.000 2.172 208 Q HA -0.103 4.236 4.340 -0.002 0.000 0.200 208 Q C 2.356 178.259 176.000 -0.160 0.000 0.964 208 Q CA 2.078 57.748 55.803 -0.221 0.000 0.855 208 Q CB -0.321 28.312 28.738 -0.176 0.000 0.918 208 Q HN 0.651 nan 8.270 nan 0.000 0.444 209 N N 0.005 118.658 118.700 -0.078 0.000 2.104 209 N HA -0.203 4.536 4.740 -0.002 0.000 0.190 209 N C 1.660 177.125 175.510 -0.074 0.000 1.024 209 N CA 1.497 54.502 53.050 -0.075 0.000 0.853 209 N CB -0.724 37.739 38.487 -0.040 0.000 1.008 209 N HN 0.325 nan 8.380 nan 0.000 0.424 210 L N 0.441 121.679 121.223 0.024 0.000 2.056 210 L HA -0.007 4.332 4.340 -0.002 0.000 0.207 210 L C 2.815 179.639 176.870 -0.078 0.000 1.078 210 L CA 1.124 56.032 54.840 0.112 0.000 0.749 210 L CB -0.381 41.935 42.059 0.428 0.000 0.901 210 L HN 0.233 nan 8.230 nan 0.000 0.433 211 R N -0.076 120.260 120.500 -0.274 0.000 2.081 211 R HA -0.169 4.170 4.340 -0.002 0.000 0.235 211 R C 1.830 177.992 176.300 -0.230 0.000 1.131 211 R CA 1.505 57.244 56.100 -0.601 0.000 0.960 211 R CB -0.314 29.330 30.300 -1.093 0.000 0.856 211 R HN 0.388 nan 8.270 nan 0.000 0.436 212 D N 0.702 120.995 120.400 -0.178 0.000 2.149 212 D HA -0.166 4.472 4.640 -0.002 0.000 0.198 212 D C 1.918 178.169 176.300 -0.081 0.000 0.990 212 D CA 1.286 55.227 54.000 -0.099 0.000 0.839 212 D CB -0.135 40.595 40.800 -0.116 0.000 0.948 212 D HN 0.313 nan 8.370 nan 0.000 0.460 213 Q N -0.023 119.690 119.800 -0.145 0.000 2.172 213 Q HA -0.049 4.290 4.340 -0.002 0.000 0.200 213 Q C 2.338 178.314 176.000 -0.040 0.000 0.964 213 Q CA 0.479 56.188 55.803 -0.157 0.000 0.855 213 Q CB 0.205 28.773 28.738 -0.283 0.000 0.918 213 Q HN 0.119 nan 8.270 nan 0.000 0.444 214 V N 1.227 121.066 119.914 -0.125 0.000 2.358 214 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 214 V C 1.604 177.710 176.094 0.020 0.000 1.047 214 V CA 1.850 64.081 62.300 -0.114 0.000 1.035 214 V CB -0.382 31.353 31.823 -0.145 0.000 0.658 214 V HN 0.346 nan 8.190 nan 0.000 0.452 215 D N -1.160 119.285 120.400 0.076 0.000 2.144 215 D HA -0.204 4.435 4.640 -0.002 0.000 0.199 215 D C 1.905 178.223 176.300 0.030 0.000 0.984 215 D CA 1.499 55.530 54.000 0.051 0.000 0.834 215 D CB -0.182 40.660 40.800 0.069 0.000 0.955 215 D HN 0.605 nan 8.370 nan 0.000 0.465 216 Y N 1.451 121.711 120.300 -0.066 0.000 2.145 216 Y HA -0.228 4.319 4.550 -0.004 0.000 0.286 216 Y C 2.251 178.108 175.900 -0.071 0.000 1.145 216 Y CA 2.107 60.163 58.100 -0.072 0.000 1.148 216 Y CB -0.251 38.155 38.460 -0.091 0.000 0.981 216 Y HN -0.050 nan 8.280 nan 0.000 0.507 217 A N 0.524 123.331 122.820 -0.021 0.000 1.877 217 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 217 A C 2.262 179.752 177.584 -0.157 0.000 1.186 217 A CA 1.886 53.845 52.037 -0.129 0.000 0.620 217 A CB -1.222 17.746 19.000 -0.053 0.000 0.822 217 A HN 0.577 nan 8.150 nan 0.000 0.443 218 L N -0.367 120.799 121.223 -0.094 0.000 2.079 218 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 218 L C 1.880 178.678 176.870 -0.120 0.000 1.081 218 L CA 1.469 56.259 54.840 -0.084 0.000 0.752 218 L CB -0.686 41.331 42.059 -0.070 0.000 0.896 218 L HN 0.308 nan 8.230 nan 0.000 0.433 219 D N -0.541 119.761 120.400 -0.163 0.000 2.263 219 D HA -0.140 4.499 4.640 -0.002 0.000 0.208 219 D C 1.983 178.143 176.300 -0.233 0.000 0.971 219 D CA 0.831 54.723 54.000 -0.181 0.000 0.867 219 D CB -0.039 40.645 40.800 -0.194 0.000 0.929 219 D HN 0.333 nan 8.370 nan 0.000 0.492 220 Q N -0.543 119.070 119.800 -0.310 0.000 2.365 220 Q HA 0.211 4.550 4.340 -0.002 0.000 0.203 220 Q C 1.287 177.199 176.000 -0.146 0.000 0.929 220 Q CA 0.388 56.027 55.803 -0.272 0.000 0.948 220 Q CB 0.580 29.100 28.738 -0.364 0.000 1.043 220 Q HN 0.307 nan 8.270 nan 0.000 0.505 221 G N 0.506 109.242 108.800 -0.107 0.000 2.143 221 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.249 221 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.249 221 G C 0.263 175.161 174.900 -0.003 0.000 0.981 221 G CA 0.160 45.232 45.100 -0.047 0.000 0.665 221 G HN 0.574 nan 8.290 nan 0.000 0.528 222 A N -0.101 122.712 122.820 -0.010 0.000 2.331 222 A HA 0.896 5.215 4.320 -0.002 0.000 0.283 222 A C 0.728 178.393 177.584 0.135 0.000 1.142 222 A CA 0.774 52.870 52.037 0.099 0.000 0.812 222 A CB 0.869 19.864 19.000 -0.008 0.000 1.074 222 A HN 2.034 nan 8.150 nan 0.000 0.497 223 A N 2.396 125.333 122.820 0.194 0.000 2.327 223 A HA 0.680 4.999 4.320 -0.002 0.000 0.283 223 A C -0.246 177.463 177.584 0.209 0.000 1.127 223 A CA -0.257 51.864 52.037 0.140 0.000 0.810 223 A CB 0.107 19.161 19.000 0.090 0.000 1.066 223 A HN 0.761 nan 8.150 nan 0.000 0.492 224 I N 1.254 121.930 120.570 0.177 0.000 2.545 224 I HA 0.368 4.537 4.170 -0.002 0.000 0.292 224 I C -1.353 174.928 176.117 0.273 0.000 1.040 224 I CA -0.291 61.157 61.300 0.248 0.000 1.068 224 I CB 2.042 40.168 38.000 0.210 0.000 1.251 224 I HN 0.655 nan 8.210 nan 0.000 0.424 225 F N 6.189 126.267 119.950 0.214 0.000 2.449 225 F HA 0.431 4.957 4.527 -0.002 0.000 0.342 225 F C -0.053 175.949 175.800 0.337 0.000 1.127 225 F CA -0.695 57.444 58.000 0.232 0.000 0.975 225 F CB 1.583 40.685 39.000 0.171 0.000 1.146 225 F HN 0.025 nan 8.300 nan 0.000 0.444 226 V N 5.900 126.136 119.914 0.537 0.000 2.055 226 V HA 0.017 4.136 4.120 -0.002 0.000 0.248 226 V C 0.997 177.532 176.094 0.734 0.000 1.476 226 V CA 0.679 63.361 62.300 0.636 0.000 1.417 226 V CB -0.591 31.579 31.823 0.579 0.000 1.465 226 V HN 0.885 nan 8.190 nan 0.000 0.502 227 S N 1.370 117.513 115.700 0.740 0.000 2.603 227 S HA 0.070 4.539 4.470 -0.002 0.000 0.229 227 S C 0.512 175.251 174.600 0.230 0.000 0.972 227 S CA 0.193 58.722 58.200 0.548 0.000 0.935 227 S CB 0.041 63.456 63.200 0.358 0.000 0.769 227 S HN 0.793 nan 8.310 nan 0.000 0.536 228 E N 0.392 120.579 120.200 -0.021 0.000 2.406 228 E HA 0.379 4.728 4.350 -0.002 0.000 0.297 228 E C -1.780 174.580 176.600 -0.401 0.000 0.917 228 E CA -0.865 55.312 56.400 -0.371 0.000 0.795 228 E CB 1.074 30.214 29.700 -0.932 0.000 1.285 228 E HN 0.521 nan 8.360 nan 0.000 0.400 229 W N 2.944 123.910 121.300 -0.557 0.000 3.118 229 W HA 0.803 5.463 4.660 -0.001 0.000 0.328 229 W C -1.231 174.808 176.519 -0.801 0.000 1.239 229 W CA -0.937 55.793 57.345 -1.025 0.000 1.176 229 W CB 0.883 29.404 29.460 -1.566 0.000 1.433 229 W HN 0.609 nan 8.180 nan 0.000 0.562 230 G N -0.047 108.218 108.800 -0.892 0.000 2.569 230 G HA2 0.483 4.442 3.960 -0.002 0.000 0.300 230 G HA3 0.483 4.442 3.960 -0.002 0.000 0.300 230 G C 0.236 175.064 174.900 -0.119 0.000 1.269 230 G CA -0.247 44.504 45.100 -0.583 0.000 0.959 230 G HN 0.642 nan 8.290 nan 0.000 0.478 231 T N -2.287 112.264 114.554 -0.006 0.000 3.129 231 T HA 0.190 4.538 4.350 -0.002 0.000 0.251 231 T C 1.384 176.268 174.700 0.306 0.000 1.117 231 T CA 0.656 62.881 62.100 0.210 0.000 1.034 231 T CB -0.219 68.719 68.868 0.115 0.000 0.968 231 T HN 0.723 nan 8.240 nan 0.000 0.526 232 S N 0.963 116.858 115.700 0.325 0.000 2.719 232 S HA 0.804 5.273 4.470 -0.002 0.000 0.285 232 S C 0.193 174.958 174.600 0.276 0.000 1.137 232 S CA -0.758 57.684 58.200 0.403 0.000 1.012 232 S CB 0.946 64.321 63.200 0.291 0.000 1.134 232 S HN 0.545 nan 8.310 nan 0.000 0.544 233 A N -0.063 122.814 122.820 0.095 0.000 2.316 233 A HA 0.716 5.035 4.320 -0.002 0.000 0.284 233 A C 1.429 178.743 177.584 -0.450 0.000 1.115 233 A CA -0.280 51.612 52.037 -0.242 0.000 0.812 233 A CB -0.221 18.622 19.000 -0.262 0.000 1.064 233 A HN 1.506 nan 8.150 nan 0.000 0.489 234 A N 1.579 123.980 122.820 -0.698 0.000 1.948 234 A HA 0.216 4.534 4.320 -0.002 0.000 0.220 234 A C 1.220 178.377 177.584 -0.712 0.000 1.177 234 A CA 2.412 53.776 52.037 -1.122 0.000 0.636 234 A CB -0.378 18.232 19.000 -0.650 0.000 0.815 234 A HN 0.932 nan 8.150 nan 0.000 0.449 239 G N -0.442 108.297 108.800 -0.101 0.000 2.528 239 G HA2 0.126 4.085 3.960 -0.002 0.000 0.262 239 G HA3 0.126 4.085 3.960 -0.002 0.000 0.262 239 G C 0.467 175.263 174.900 -0.174 0.000 1.200 239 G CA 0.712 45.724 45.100 -0.146 0.000 0.951 239 G HN 1.789 nan 8.290 nan 0.000 0.566 240 V N -2.424 117.343 119.914 -0.246 0.000 2.716 240 V HA 0.822 4.941 4.120 -0.002 0.000 0.304 240 V C 0.021 175.893 176.094 -0.369 0.000 1.053 240 V CA -0.894 61.330 62.300 -0.126 0.000 0.984 240 V CB 1.577 33.360 31.823 -0.068 0.000 1.021 240 V HN 0.961 nan 8.190 nan 0.000 0.467 241 F N 3.378 123.311 119.950 -0.029 0.000 2.453 241 F HA 0.507 5.033 4.527 -0.001 0.000 0.358 241 F C 0.963 176.711 175.800 -0.087 0.000 1.129 241 F CA -0.532 57.452 58.000 -0.026 0.000 1.200 241 F CB 1.043 40.064 39.000 0.034 0.000 1.431 241 F HN 0.344 nan 8.300 nan 0.000 0.503 242 L N 0.297 121.461 121.223 -0.099 0.000 2.313 242 L HA -0.066 4.273 4.340 -0.002 0.000 0.214 242 L C 1.365 178.145 176.870 -0.151 0.000 1.119 242 L CA 0.740 55.377 54.840 -0.339 0.000 0.809 242 L CB -0.162 41.652 42.059 -0.408 0.000 0.933 242 L HN 0.415 nan 8.230 nan 0.000 0.449 243 D N 0.554 120.950 120.400 -0.006 0.000 2.103 243 D HA -0.144 4.495 4.640 -0.002 0.000 0.199 243 D C 2.067 178.417 176.300 0.084 0.000 0.978 243 D CA 1.121 55.150 54.000 0.048 0.000 0.829 243 D CB 0.148 40.980 40.800 0.053 0.000 0.981 243 D HN 0.224 nan 8.370 nan 0.000 0.464 244 E N 0.497 120.777 120.200 0.134 0.000 2.152 244 E HA 0.009 4.358 4.350 -0.002 0.000 0.192 244 E C 1.942 178.702 176.600 0.267 0.000 0.983 244 E CA 0.885 57.390 56.400 0.174 0.000 0.818 244 E CB -0.157 29.674 29.700 0.218 0.000 0.758 244 E HN 0.205 nan 8.360 nan 0.000 0.467 245 A N 0.831 123.787 122.820 0.227 0.000 1.877 245 A HA -0.285 4.034 4.320 -0.002 0.000 0.216 245 A C 2.213 179.977 177.584 0.300 0.000 1.186 245 A CA 1.812 54.015 52.037 0.277 0.000 0.620 245 A CB -0.571 18.465 19.000 0.059 0.000 0.822 245 A HN 0.202 nan 8.150 nan 0.000 0.443 246 Q N -0.082 119.876 119.800 0.264 0.000 2.124 246 Q HA -0.105 4.233 4.340 -0.002 0.000 0.202 246 Q C 1.812 177.910 176.000 0.162 0.000 0.977 246 Q CA 2.058 58.043 55.803 0.303 0.000 0.850 246 Q CB -0.606 28.291 28.738 0.265 0.000 0.901 246 Q HN 0.340 nan 8.270 nan 0.000 0.429 247 V N -0.635 119.328 119.914 0.082 0.000 2.295 247 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 247 V C 1.755 177.794 176.094 -0.091 0.000 1.049 247 V CA 2.006 64.277 62.300 -0.048 0.000 1.024 247 V CB -0.715 31.010 31.823 -0.163 0.000 0.648 247 V HN 0.506 nan 8.190 nan 0.000 0.447 248 W N -0.694 120.539 121.300 -0.111 0.000 2.363 248 W HA -0.117 4.542 4.660 -0.001 0.000 0.296 248 W C 2.369 178.798 176.519 -0.150 0.000 1.212 248 W CA 0.679 57.876 57.345 -0.248 0.000 1.260 248 W CB -0.200 28.982 29.460 -0.464 0.000 1.131 248 W HN 0.116 nan 8.180 nan 0.000 0.530 249 I N 0.318 120.958 120.570 0.116 0.000 2.286 249 I HA -0.269 3.900 4.170 -0.002 0.000 0.248 249 I C 1.611 177.805 176.117 0.130 0.000 1.115 249 I CA 1.743 63.081 61.300 0.064 0.000 1.392 249 I CB -1.308 36.765 38.000 0.122 0.000 1.065 249 I HN 0.031 nan 8.210 nan 0.000 0.418 250 D N 0.110 120.580 120.400 0.117 0.000 2.149 250 D HA -0.170 4.469 4.640 -0.002 0.000 0.201 250 D C 2.036 178.383 176.300 0.078 0.000 0.972 250 D CA 0.776 54.828 54.000 0.087 0.000 0.835 250 D CB -0.383 40.453 40.800 0.060 0.000 0.966 250 D HN 0.265 nan 8.370 nan 0.000 0.476 251 F N 1.480 121.386 119.950 -0.073 0.000 2.069 251 F HA -0.216 4.309 4.527 -0.003 0.000 0.298 251 F C 2.363 178.150 175.800 -0.022 0.000 1.113 251 F CA 1.505 59.443 58.000 -0.104 0.000 1.214 251 F CB -0.220 38.633 39.000 -0.246 0.000 0.978 251 F HN -0.190 nan 8.300 nan 0.000 0.474 252 M N 0.058 119.749 119.600 0.151 0.000 2.108 252 M HA -0.236 4.243 4.480 -0.002 0.000 0.261 252 M C 1.759 178.071 176.300 0.019 0.000 1.066 252 M CA 1.894 57.246 55.300 0.087 0.000 1.107 252 M CB -0.700 32.054 32.600 0.256 0.000 1.356 252 M HN 0.117 nan 8.290 nan 0.000 0.406 253 D N 0.223 120.663 120.400 0.068 0.000 2.144 253 D HA -0.143 4.496 4.640 -0.002 0.000 0.199 253 D C 1.783 178.061 176.300 -0.038 0.000 0.984 253 D CA 1.218 55.245 54.000 0.046 0.000 0.834 253 D CB -0.231 40.615 40.800 0.075 0.000 0.955 253 D HN 0.397 nan 8.370 nan 0.000 0.465 254 E N -0.129 120.019 120.200 -0.087 0.000 2.204 254 E HA -0.071 4.278 4.350 -0.002 0.000 0.195 254 E C 1.297 177.792 176.600 -0.174 0.000 0.990 254 E CA 0.687 57.013 56.400 -0.124 0.000 0.821 254 E CB 0.203 29.818 29.700 -0.142 0.000 0.750 254 E HN 0.042 nan 8.360 nan 0.000 0.477 255 R N -0.202 120.152 120.500 -0.245 0.000 2.468 255 R HA 0.145 4.484 4.340 -0.002 0.000 0.280 255 R C -0.069 176.142 176.300 -0.148 0.000 0.963 255 R CA -0.042 55.912 56.100 -0.244 0.000 1.083 255 R CB 0.301 30.352 30.300 -0.415 0.000 1.200 255 R HN 0.020 nan 8.270 nan 0.000 0.541 256 N N 0.846 119.484 118.700 -0.104 0.000 2.727 256 N HA -0.192 4.547 4.740 -0.002 0.000 0.249 256 N C -1.176 174.289 175.510 -0.074 0.000 1.048 256 N CA 0.572 53.577 53.050 -0.075 0.000 0.714 256 N CB -0.737 37.704 38.487 -0.078 0.000 0.959 256 N HN 0.248 nan 8.380 nan 0.000 0.544 257 L N 0.242 121.443 121.223 -0.037 0.000 2.326 257 L HA 0.300 4.639 4.340 -0.002 0.000 0.278 257 L C 0.829 177.675 176.870 -0.039 0.000 1.092 257 L CA -0.467 54.361 54.840 -0.020 0.000 0.810 257 L CB 1.229 43.334 42.059 0.077 0.000 1.153 257 L HN 0.069 nan 8.230 nan 0.000 0.439 258 S N 2.967 118.487 115.700 -0.298 0.000 2.601 258 S HA 0.513 4.982 4.470 -0.002 0.000 0.271 258 S C -0.778 173.597 174.600 -0.375 0.000 1.305 258 S CA -0.539 57.322 58.200 -0.565 0.000 1.022 258 S CB 0.731 63.288 63.200 -1.072 0.000 0.940 258 S HN 0.652 nan 8.310 nan 0.000 0.525 259 W N -0.851 120.356 121.300 -0.154 0.000 3.146 259 W HA 0.722 5.381 4.660 -0.002 0.000 0.319 259 W C -1.805 174.947 176.519 0.389 0.000 1.258 259 W CA -1.345 56.136 57.345 0.226 0.000 1.189 259 W CB 1.197 30.846 29.460 0.315 0.000 1.412 259 W HN 0.715 nan 8.180 nan 0.000 0.567 260 A N 2.373 125.712 122.820 0.866 0.000 2.359 260 A HA 0.456 4.775 4.320 -0.002 0.000 0.303 260 A C -1.207 176.584 177.584 0.344 0.000 1.066 260 A CA -0.764 51.612 52.037 0.565 0.000 0.730 260 A CB 1.381 20.571 19.000 0.316 0.000 1.211 260 A HN 0.607 nan 8.150 nan 0.000 0.439 261 N N 1.990 120.795 118.700 0.175 0.000 2.514 261 N HA 0.220 4.958 4.740 -0.002 0.000 0.277 261 N C -0.585 174.763 175.510 -0.270 0.000 1.126 261 N CA -0.135 52.646 53.050 -0.449 0.000 0.978 261 N CB 0.586 38.873 38.487 -0.334 0.000 1.106 261 N HN 0.718 nan 8.380 nan 0.000 0.461 262 W N 4.485 125.432 121.300 -0.589 0.000 2.335 262 W HA 0.509 5.168 4.660 -0.002 0.000 0.307 262 W C -1.049 175.288 176.519 -0.304 0.000 1.117 262 W CA -0.528 56.586 57.345 -0.386 0.000 1.228 262 W CB 1.096 30.314 29.460 -0.404 0.000 1.240 262 W HN 0.413 nan 8.180 nan 0.000 0.468 263 S N 5.759 121.119 115.700 -0.566 0.000 2.546 263 S HA 0.404 4.873 4.470 -0.002 0.000 0.274 263 S C -1.032 173.255 174.600 -0.523 0.000 1.121 263 S CA -0.775 56.898 58.200 -0.878 0.000 0.887 263 S CB 1.443 63.892 63.200 -1.252 0.000 1.094 263 S HN 0.486 nan 8.310 nan 0.000 0.474 264 L N 4.276 125.225 121.223 -0.458 0.000 2.404 264 L HA 0.400 4.739 4.340 -0.002 0.000 0.277 264 L C -0.183 176.323 176.870 -0.606 0.000 1.184 264 L CA 0.586 55.181 54.840 -0.408 0.000 1.013 264 L CB -0.305 41.647 42.059 -0.179 0.000 1.318 264 L HN 0.818 nan 8.230 nan 0.000 0.435 265 T N 0.934 115.022 114.554 -0.777 0.000 2.786 265 T HA 0.311 4.660 4.350 -0.002 0.000 0.316 265 T C -0.335 173.899 174.700 -0.776 0.000 1.503 265 T CA -0.540 60.966 62.100 -0.990 0.000 1.019 265 T CB 0.872 69.218 68.868 -0.870 0.000 1.415 265 T HN 0.646 nan 8.240 nan 0.000 0.496 266 H N 0.797 119.481 119.070 -0.643 0.000 2.472 266 H HA 0.496 5.051 4.556 -0.002 0.000 0.287 266 H C 0.233 175.427 175.328 -0.223 0.000 1.112 266 H CA -0.713 55.125 56.048 -0.349 0.000 1.021 266 H CB -0.489 29.158 29.762 -0.191 0.000 1.635 266 H HN 0.456 nan 8.280 nan 0.000 0.559 267 K N 0.758 121.078 120.400 -0.134 0.000 2.440 267 K HA -0.063 4.256 4.320 -0.002 0.000 0.270 267 K C -0.440 176.102 176.600 -0.097 0.000 0.980 267 K CA -0.029 56.169 56.287 -0.148 0.000 0.953 267 K CB 0.371 32.660 32.500 -0.352 0.000 0.925 267 K HN 0.209 nan 8.250 nan 0.000 0.497 268 D N 2.994 123.355 120.400 -0.065 0.000 2.713 268 D HA 0.029 4.668 4.640 -0.002 0.000 0.229 268 D C -0.943 175.335 176.300 -0.038 0.000 1.136 268 D CA -0.017 53.950 54.000 -0.055 0.000 1.010 268 D CB 0.021 40.791 40.800 -0.049 0.000 1.084 268 D HN 0.456 nan 8.370 nan 0.000 0.495 269 E N -1.089 119.090 120.200 -0.035 0.000 2.367 269 E HA 0.370 4.719 4.350 -0.002 0.000 0.273 269 E C 0.044 176.648 176.600 0.006 0.000 0.903 269 E CA -0.854 55.547 56.400 0.003 0.000 0.764 269 E CB 1.286 31.013 29.700 0.045 0.000 1.252 269 E HN -0.141 nan 8.360 nan 0.000 0.446 270 S N 0.744 116.463 115.700 0.032 0.000 2.399 270 S HA -0.175 4.294 4.470 -0.002 0.000 0.231 270 S C 1.785 176.412 174.600 0.044 0.000 1.022 270 S CA 1.646 59.866 58.200 0.033 0.000 0.983 270 S CB -0.302 62.934 63.200 0.060 0.000 0.803 270 S HN 0.662 nan 8.310 nan 0.000 0.480 271 S N 1.754 117.507 115.700 0.088 0.000 2.481 271 S HA 0.266 4.735 4.470 -0.002 0.000 0.231 271 S C 0.891 175.474 174.600 -0.028 0.000 0.996 271 S CA 0.292 58.539 58.200 0.079 0.000 0.942 271 S CB -0.451 62.890 63.200 0.234 0.000 0.768 271 S HN 0.485 nan 8.310 nan 0.000 0.520 272 A N 1.124 123.905 122.820 -0.064 0.000 2.498 272 A HA 0.670 4.989 4.320 -0.002 0.000 0.239 272 A C 1.445 178.937 177.584 -0.153 0.000 1.068 272 A CA 0.185 52.122 52.037 -0.168 0.000 0.766 272 A CB -0.113 18.774 19.000 -0.189 0.000 1.003 272 A HN 0.679 nan 8.150 nan 0.000 0.497 273 A N 2.579 125.279 122.820 -0.199 0.000 2.021 273 A HA 0.355 4.674 4.320 -0.002 0.000 0.216 273 A C 0.755 178.246 177.584 -0.156 0.000 1.163 273 A CA 0.580 52.554 52.037 -0.105 0.000 0.676 273 A CB -0.203 18.789 19.000 -0.013 0.000 0.818 273 A HN 0.705 nan 8.150 nan 0.000 0.453 274 L N 0.575 121.622 121.223 -0.293 0.000 2.334 274 L HA 0.452 4.791 4.340 -0.002 0.000 0.272 274 L C -0.112 176.663 176.870 -0.158 0.000 1.020 274 L CA -0.806 53.833 54.840 -0.334 0.000 0.812 274 L CB 1.468 43.178 42.059 -0.582 0.000 1.264 274 L HN 0.211 nan 8.230 nan 0.000 0.439 275 M N 1.696 121.234 119.600 -0.104 0.000 2.288 275 M HA 0.362 4.841 4.480 -0.002 0.000 0.334 275 M C -2.334 173.964 176.300 -0.003 0.000 1.150 275 M CA -1.985 53.287 55.300 -0.046 0.000 1.118 275 M CB 0.437 33.020 32.600 -0.028 0.000 1.501 275 M HN 0.116 nan 8.290 nan 0.000 0.462 276 P HA 0.124 nan 4.420 nan 0.000 0.264 276 P C 0.812 178.084 177.300 -0.047 0.000 1.183 276 P CA 0.975 63.917 63.100 -0.264 0.000 0.763 276 P CB 0.397 31.942 31.700 -0.258 0.000 0.807 277 G N 1.745 110.583 108.800 0.063 0.000 2.232 277 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.226 277 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.226 277 G C 0.435 175.459 174.900 0.206 0.000 0.996 277 G CA -0.039 45.133 45.100 0.121 0.000 0.626 277 G HN 0.841 nan 8.290 nan 0.000 0.509 278 A N 0.533 123.509 122.820 0.259 0.000 2.540 278 A HA 0.449 4.768 4.320 -0.002 0.000 0.239 278 A C 0.690 178.522 177.584 0.414 0.000 1.061 278 A CA 0.549 52.740 52.037 0.256 0.000 0.758 278 A CB 0.122 19.089 19.000 -0.055 0.000 0.991 278 A HN 0.604 nan 8.150 nan 0.000 0.502 279 N N 3.021 122.001 118.700 0.465 0.000 2.475 279 N HA 0.099 4.838 4.740 -0.002 0.000 0.267 279 N C -1.753 174.023 175.510 0.443 0.000 1.169 279 N CA -1.481 51.762 53.050 0.321 0.000 0.947 279 N CB 1.121 39.683 38.487 0.124 0.000 1.061 279 N HN 0.282 nan 8.380 nan 0.000 0.466 280 P HA -0.033 nan 4.420 nan 0.000 0.234 280 P C 0.617 177.990 177.300 0.121 0.000 1.167 280 P CA 1.062 64.203 63.100 0.070 0.000 0.763 280 P CB -0.028 31.468 31.700 -0.340 0.000 0.835 281 T N -4.569 110.001 114.554 0.028 0.000 3.176 281 T HA 0.537 4.886 4.350 -0.002 0.000 0.263 281 T C 0.893 175.420 174.700 -0.289 0.000 1.021 281 T CA 0.047 62.097 62.100 -0.083 0.000 0.905 281 T CB -0.320 68.496 68.868 -0.086 0.000 1.057 281 T HN 0.294 nan 8.240 nan 0.000 0.558 282 G N 0.608 109.104 108.800 -0.507 0.000 2.615 282 G HA2 0.317 4.276 3.960 -0.002 0.000 0.218 282 G HA3 0.317 4.276 3.960 -0.002 0.000 0.218 282 G C 0.533 174.314 174.900 -1.866 0.000 1.339 282 G CA 0.062 44.190 45.100 -1.620 0.000 0.884 282 G HN 1.719 nan 8.290 nan 0.000 0.559 283 G N -2.259 104.729 108.800 -3.019 0.000 2.137 283 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.237 283 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.237 283 G C 0.537 174.639 174.900 -1.331 0.000 1.002 283 G CA 0.877 44.463 45.100 -2.523 0.000 0.702 283 G HN 1.551 nan 8.290 nan 0.000 0.515 284 W N 1.504 122.421 121.300 -0.637 0.000 2.210 284 W HA 0.465 5.124 4.660 -0.002 0.000 0.330 284 W C 1.246 177.876 176.519 0.185 0.000 1.334 284 W CA 0.262 57.594 57.345 -0.022 0.000 1.227 284 W CB -0.290 29.303 29.460 0.221 0.000 1.178 284 W HN 0.448 nan 8.180 nan 0.000 0.560 285 T N -1.444 113.314 114.554 0.340 0.000 2.847 285 T HA 0.145 4.494 4.350 -0.002 0.000 0.279 285 T C 0.874 175.724 174.700 0.249 0.000 0.984 285 T CA -0.474 61.781 62.100 0.258 0.000 0.988 285 T CB 1.592 70.555 68.868 0.159 0.000 1.040 285 T HN 0.375 nan 8.240 nan 0.000 0.528 286 E N 0.403 120.710 120.200 0.177 0.000 2.265 286 E HA 0.001 4.350 4.350 -0.002 0.000 0.196 286 E C 2.249 178.908 176.600 0.098 0.000 0.996 286 E CA 1.134 57.609 56.400 0.125 0.000 0.832 286 E CB -0.698 29.050 29.700 0.081 0.000 0.756 286 E HN 0.776 nan 8.360 nan 0.000 0.491 287 A N 0.813 123.692 122.820 0.098 0.000 1.903 287 A HA -0.287 4.032 4.320 -0.002 0.000 0.219 287 A C 1.792 179.420 177.584 0.073 0.000 1.191 287 A CA 2.013 54.096 52.037 0.076 0.000 0.638 287 A CB -0.464 18.583 19.000 0.077 0.000 0.823 287 A HN 0.268 nan 8.150 nan 0.000 0.451 288 E N -0.916 119.349 120.200 0.108 0.000 2.479 288 E HA 0.273 4.622 4.350 -0.002 0.000 0.193 288 E C -0.380 176.221 176.600 0.002 0.000 1.049 288 E CA -0.317 56.126 56.400 0.071 0.000 0.870 288 E CB 0.119 29.901 29.700 0.137 0.000 0.944 288 E HN 0.522 nan 8.360 nan 0.000 0.492 289 L N 1.660 122.911 121.223 0.047 0.000 2.307 289 L HA 0.246 4.585 4.340 -0.002 0.000 0.282 289 L C 0.683 177.552 176.870 -0.002 0.000 1.051 289 L CA -0.787 54.065 54.840 0.020 0.000 0.804 289 L CB 1.349 43.452 42.059 0.073 0.000 1.197 289 L HN 0.084 nan 8.230 nan 0.000 0.431 290 S N 2.709 118.393 115.700 -0.026 0.000 2.617 290 S HA 0.249 4.718 4.470 -0.002 0.000 0.259 290 S C -1.888 172.713 174.600 0.001 0.000 1.301 290 S CA -1.001 57.186 58.200 -0.022 0.000 0.984 290 S CB 0.698 63.873 63.200 -0.042 0.000 0.954 290 S HN 0.438 nan 8.310 nan 0.000 0.572 291 P HA -0.026 nan 4.420 nan 0.000 0.220 291 P C 1.690 179.019 177.300 0.048 0.000 1.148 291 P CA 1.095 64.205 63.100 0.016 0.000 0.803 291 P CB -0.136 31.558 31.700 -0.010 0.000 0.782 292 S N -0.520 115.199 115.700 0.033 0.000 2.338 292 S HA -0.088 4.381 4.470 -0.002 0.000 0.218 292 S C 2.249 176.912 174.600 0.104 0.000 1.032 292 S CA 1.736 59.976 58.200 0.068 0.000 0.999 292 S CB -1.519 61.694 63.200 0.021 0.000 0.905 292 S HN 0.186 nan 8.310 nan 0.000 0.439 293 G N 0.355 109.188 108.800 0.056 0.000 2.505 293 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.220 293 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.220 293 G C 1.507 176.360 174.900 -0.079 0.000 1.145 293 G CA 1.723 46.859 45.100 0.060 0.000 0.761 293 G HN 0.570 nan 8.290 nan 0.000 0.571 294 T N 0.265 114.806 114.554 -0.023 0.000 2.821 294 T HA -0.073 4.276 4.350 -0.002 0.000 0.267 294 T C 1.906 176.593 174.700 -0.021 0.000 1.046 294 T CA 1.078 63.143 62.100 -0.059 0.000 1.139 294 T CB -0.239 68.634 68.868 0.009 0.000 0.871 294 T HN 0.313 nan 8.240 nan 0.000 0.454 295 F N 1.616 121.538 119.950 -0.046 0.000 2.146 295 F HA -0.086 4.440 4.527 -0.002 0.000 0.298 295 F C 2.158 177.984 175.800 0.042 0.000 1.096 295 F CA 0.815 58.824 58.000 0.014 0.000 1.275 295 F CB -0.333 38.706 39.000 0.064 0.000 1.008 295 F HN -0.111 nan 8.300 nan 0.000 0.480 296 V N 1.454 121.430 119.914 0.102 0.000 2.358 296 V HA -0.287 3.832 4.120 -0.002 0.000 0.246 296 V C 2.550 178.624 176.094 -0.033 0.000 1.047 296 V CA 2.222 64.585 62.300 0.105 0.000 1.035 296 V CB -0.895 31.085 31.823 0.262 0.000 0.658 296 V HN 0.379 nan 8.190 nan 0.000 0.452 297 R N 0.317 120.576 120.500 -0.402 0.000 2.091 297 R HA -0.249 4.090 4.340 -0.002 0.000 0.238 297 R C 2.259 178.372 176.300 -0.311 0.000 1.136 297 R CA 2.271 57.954 56.100 -0.696 0.000 0.959 297 R CB -0.339 29.085 30.300 -1.459 0.000 0.856 297 R HN 0.635 nan 8.270 nan 0.000 0.437 298 E N 0.088 120.127 120.200 -0.269 0.000 2.038 298 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 298 E C 1.736 178.249 176.600 -0.144 0.000 1.000 298 E CA 1.398 57.684 56.400 -0.189 0.000 0.803 298 E CB 0.171 29.753 29.700 -0.197 0.000 0.750 298 E HN 0.206 nan 8.360 nan 0.000 0.448 299 K N 0.342 120.622 120.400 -0.200 0.000 2.103 299 K HA -0.146 4.172 4.320 -0.002 0.000 0.207 299 K C 2.117 178.802 176.600 0.141 0.000 1.048 299 K CA 1.077 57.342 56.287 -0.036 0.000 0.930 299 K CB -0.374 32.135 32.500 0.014 0.000 0.716 299 K HN 0.348 nan 8.250 nan 0.000 0.444 300 I N 0.478 121.149 120.570 0.169 0.000 2.406 300 I HA -0.147 4.022 4.170 -0.002 0.000 0.249 300 I C 1.423 177.581 176.117 0.068 0.000 1.122 300 I CA 0.325 61.714 61.300 0.148 0.000 1.431 300 I CB -0.175 37.959 38.000 0.223 0.000 1.087 300 I HN 0.090 nan 8.210 nan 0.000 0.424 301 R N 0.000 120.517 120.500 0.028 0.000 2.786 301 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 301 R CA 0.000 56.103 56.100 0.005 0.000 0.921 301 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 301 R HN 0.000 nan 8.270 nan 0.000 0.535