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 1zg7_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGHSYEKYNN WETIEAWTKQ VTSENPDLIS RTAIGTTFLG NNIYLLKVGK DATA SEQUENCE PGPNKPAIFM DcGFHAREWI SHAFcQWFVR EAVLTYGYES HMTEFLNKLD DATA SEQUENCE FYVLPVLNID GYIYTWTKNR MWRKTRSTNA GTTcIGTDPN RNFDAGWcTT DATA SEQUENCE GASTDPcDET YcGSAAESEK ETKALADFIR NNSSIKAYLT IHSYSQMILY DATA SEQUENCE PYSYDYKLPE NNAELNNLAK AAVKELATLY GTKYTYGPGA TTIYPAAGGS DATA SEQUENCE DDWAYDQGIK YSFTFELRDK GRYGFILPES QIQATCEETM LAIKYVTNYV DATA SEQUENCE LGHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.682 174.700 -0.029 0.000 1.109 5 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 5 T CB 0.000 68.841 68.868 -0.046 0.000 0.612 6 G N 1.836 110.630 108.800 -0.010 0.000 2.365 6 G HA2 0.354 4.312 3.960 -0.003 0.000 0.249 6 G HA3 0.354 4.312 3.960 -0.003 0.000 0.249 6 G C -0.352 174.548 174.900 0.001 0.000 1.288 6 G CA -0.021 45.084 45.100 0.008 0.000 0.887 6 G HN 0.511 nan 8.290 nan 0.000 0.524 7 H N 1.327 120.356 119.070 -0.068 0.000 2.764 7 H HA 0.371 4.925 4.556 -0.003 0.000 0.341 7 H C -0.432 174.810 175.328 -0.142 0.000 1.072 7 H CA 0.647 56.616 56.048 -0.133 0.000 1.444 7 H CB 1.300 30.981 29.762 -0.135 0.000 1.458 7 H HN 0.432 nan 8.280 nan 0.000 0.572 8 S N 3.665 118.872 115.700 -0.821 0.000 2.540 8 S HA 0.221 4.689 4.470 -0.003 0.000 0.275 8 S C -0.314 173.888 174.600 -0.663 0.000 1.123 8 S CA -0.661 57.260 58.200 -0.465 0.000 0.907 8 S CB 0.768 63.856 63.200 -0.186 0.000 1.081 8 S HN 0.603 nan 8.310 nan 0.000 0.476 9 Y N 1.629 121.817 120.300 -0.186 0.000 2.523 9 Y HA 0.303 4.851 4.550 -0.003 0.000 0.279 9 Y C 1.845 177.823 175.900 0.130 0.000 1.139 9 Y CA 0.342 58.429 58.100 -0.023 0.000 1.296 9 Y CB 0.392 38.848 38.460 -0.006 0.000 1.045 9 Y HN 0.666 nan 8.280 nan 0.000 0.538 10 E N 0.183 120.479 120.200 0.159 0.000 2.499 10 E HA 0.139 4.487 4.350 -0.003 0.000 0.199 10 E C -0.224 176.323 176.600 -0.089 0.000 1.016 10 E CA 0.139 56.590 56.400 0.085 0.000 0.933 10 E CB 0.379 30.152 29.700 0.121 0.000 1.050 10 E HN 0.284 nan 8.360 nan 0.000 0.462 11 K N 0.261 120.567 120.400 -0.156 0.000 2.477 11 K HA 0.332 4.650 4.320 -0.003 0.000 0.255 11 K C -1.271 175.215 176.600 -0.191 0.000 0.952 11 K CA -0.887 55.287 56.287 -0.188 0.000 0.826 11 K CB 1.638 34.093 32.500 -0.075 0.000 1.331 11 K HN -0.112 nan 8.250 nan 0.000 0.437 12 Y N 1.301 121.688 120.300 0.144 0.000 2.359 12 Y HA 0.138 4.686 4.550 -0.003 0.000 0.334 12 Y C 0.487 176.516 175.900 0.215 0.000 1.058 12 Y CA -0.295 57.920 58.100 0.192 0.000 1.244 12 Y CB 0.401 39.041 38.460 0.300 0.000 1.187 12 Y HN 0.273 nan 8.280 nan 0.000 0.510 13 N N 3.499 122.318 118.700 0.198 0.000 2.430 13 N HA 0.119 4.857 4.740 -0.003 0.000 0.292 13 N C -0.508 174.820 175.510 -0.305 0.000 1.051 13 N CA -0.678 52.339 53.050 -0.055 0.000 0.917 13 N CB 1.239 39.635 38.487 -0.153 0.000 1.164 13 N HN 0.667 nan 8.380 nan 0.000 0.484 14 N N 0.698 118.818 118.700 -0.966 0.000 2.354 14 N HA -0.043 4.695 4.740 -0.003 0.000 0.246 14 N C 1.113 176.375 175.510 -0.414 0.000 1.285 14 N CA -0.504 51.666 53.050 -1.466 0.000 0.925 14 N CB 0.950 38.357 38.487 -1.800 0.000 1.174 14 N HN 0.658 nan 8.380 nan 0.000 0.478 15 W N 0.530 121.604 121.300 -0.375 0.000 2.338 15 W HA -0.244 4.414 4.660 -0.003 0.000 0.304 15 W C 1.458 177.955 176.519 -0.037 0.000 1.212 15 W CA 2.003 59.323 57.345 -0.042 0.000 1.264 15 W CB 0.065 29.559 29.460 0.057 0.000 1.142 15 W HN 0.851 nan 8.180 nan 0.000 0.512 16 E N -0.340 119.732 120.200 -0.212 0.000 2.097 16 E HA -0.238 4.110 4.350 -0.003 0.000 0.196 16 E C 1.921 178.350 176.600 -0.285 0.000 1.000 16 E CA 2.417 58.660 56.400 -0.261 0.000 0.804 16 E CB -0.378 29.242 29.700 -0.133 0.000 0.740 16 E HN 0.060 nan 8.360 nan 0.000 0.454 17 T N 1.032 115.445 114.554 -0.236 0.000 2.770 17 T HA -0.061 4.287 4.350 -0.003 0.000 0.263 17 T C 1.916 176.548 174.700 -0.113 0.000 1.039 17 T CA 1.293 63.307 62.100 -0.144 0.000 1.142 17 T CB -0.162 68.632 68.868 -0.124 0.000 0.868 17 T HN 0.195 nan 8.240 nan 0.000 0.435 18 I N 1.022 121.486 120.570 -0.176 0.000 2.226 18 I HA -0.170 3.998 4.170 -0.003 0.000 0.245 18 I C 2.728 178.689 176.117 -0.260 0.000 1.100 18 I CA 1.402 62.631 61.300 -0.117 0.000 1.374 18 I CB -0.373 37.606 38.000 -0.035 0.000 1.057 18 I HN 0.353 nan 8.210 nan 0.000 0.413 19 E N 1.431 121.194 120.200 -0.728 0.000 2.051 19 E HA -0.237 4.111 4.350 -0.003 0.000 0.192 19 E C 2.290 178.638 176.600 -0.420 0.000 0.991 19 E CA 1.354 57.332 56.400 -0.704 0.000 0.799 19 E CB -0.040 29.189 29.700 -0.786 0.000 0.748 19 E HN 0.466 nan 8.360 nan 0.000 0.449 20 A N 0.528 123.171 122.820 -0.296 0.000 1.972 20 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 20 A C 1.858 179.328 177.584 -0.191 0.000 1.169 20 A CA 1.345 53.257 52.037 -0.208 0.000 0.635 20 A CB -1.093 17.825 19.000 -0.138 0.000 0.810 20 A HN 0.707 nan 8.150 nan 0.000 0.446 21 W N 1.759 122.853 121.300 -0.344 0.000 2.379 21 W HA -0.219 4.439 4.660 -0.003 0.000 0.307 21 W C 2.483 178.797 176.519 -0.342 0.000 1.200 21 W CA 2.983 60.085 57.345 -0.405 0.000 1.297 21 W CB -0.661 28.436 29.460 -0.605 0.000 1.140 21 W HN 0.387 nan 8.180 nan 0.000 0.507 22 T N -0.787 113.469 114.554 -0.497 0.000 2.759 22 T HA -0.294 4.054 4.350 -0.003 0.000 0.269 22 T C 1.738 176.057 174.700 -0.636 0.000 1.042 22 T CA 1.853 63.514 62.100 -0.732 0.000 1.140 22 T CB -0.502 68.087 68.868 -0.466 0.000 0.864 22 T HN 0.114 nan 8.240 nan 0.000 0.455 23 K N 0.883 120.975 120.400 -0.512 0.000 2.062 23 K HA 0.033 4.351 4.320 -0.003 0.000 0.205 23 K C 2.551 178.951 176.600 -0.334 0.000 1.051 23 K CA 1.329 57.385 56.287 -0.384 0.000 0.941 23 K CB -0.494 31.819 32.500 -0.311 0.000 0.719 23 K HN 0.365 nan 8.250 nan 0.000 0.440 24 Q N -0.068 119.520 119.800 -0.354 0.000 2.049 24 Q HA -0.011 4.327 4.340 -0.003 0.000 0.198 24 Q C 1.986 177.784 176.000 -0.337 0.000 0.971 24 Q CA 1.470 57.101 55.803 -0.287 0.000 0.833 24 Q CB -0.558 28.044 28.738 -0.226 0.000 0.896 24 Q HN 0.156 nan 8.270 nan 0.000 0.434 25 V N 0.038 119.624 119.914 -0.547 0.000 2.392 25 V HA -0.267 3.851 4.120 -0.003 0.000 0.249 25 V C 1.759 177.629 176.094 -0.372 0.000 1.059 25 V CA 2.419 64.408 62.300 -0.518 0.000 1.051 25 V CB -0.518 30.759 31.823 -0.910 0.000 0.658 25 V HN 0.539 nan 8.190 nan 0.000 0.455 26 T N -0.168 114.156 114.554 -0.383 0.000 2.857 26 T HA -0.137 4.211 4.350 -0.003 0.000 0.266 26 T C 2.019 176.609 174.700 -0.183 0.000 1.048 26 T CA 1.672 63.619 62.100 -0.255 0.000 1.139 26 T CB -0.300 68.425 68.868 -0.239 0.000 0.874 26 T HN 0.784 nan 8.240 nan 0.000 0.455 27 S N 1.962 117.550 115.700 -0.187 0.000 2.383 27 S HA -0.077 4.391 4.470 -0.003 0.000 0.227 27 S C 1.783 176.315 174.600 -0.113 0.000 1.026 27 S CA 0.881 59.001 58.200 -0.134 0.000 0.981 27 S CB -0.377 62.745 63.200 -0.129 0.000 0.818 27 S HN 0.579 nan 8.310 nan 0.000 0.472 28 E N 1.542 121.665 120.200 -0.129 0.000 2.435 28 E HA 0.119 4.467 4.350 -0.003 0.000 0.195 28 E C -0.059 176.491 176.600 -0.083 0.000 1.029 28 E CA 0.312 56.654 56.400 -0.096 0.000 0.865 28 E CB -0.000 29.644 29.700 -0.093 0.000 0.833 28 E HN 0.573 nan 8.360 nan 0.000 0.510 29 N N 0.910 119.550 118.700 -0.101 0.000 2.672 29 N HA 0.078 4.816 4.740 -0.003 0.000 0.295 29 N C -2.254 173.203 175.510 -0.087 0.000 1.924 29 N CA -0.719 52.279 53.050 -0.087 0.000 0.851 29 N CB 1.211 39.640 38.487 -0.097 0.000 1.281 29 N HN 0.062 nan 8.380 nan 0.000 0.494 30 P HA -0.139 nan 4.420 nan 0.000 0.222 30 P C 0.686 177.951 177.300 -0.059 0.000 1.147 30 P CA 1.309 64.371 63.100 -0.064 0.000 0.790 30 P CB 0.282 31.951 31.700 -0.052 0.000 0.780 31 D N -1.411 118.952 120.400 -0.063 0.000 2.349 31 D HA -0.028 4.610 4.640 -0.003 0.000 0.215 31 D C 1.514 177.746 176.300 -0.114 0.000 1.016 31 D CA 0.257 54.215 54.000 -0.070 0.000 0.870 31 D CB -0.239 40.528 40.800 -0.055 0.000 0.917 31 D HN 0.140 nan 8.370 nan 0.000 0.524 32 L N -0.267 120.883 121.223 -0.120 0.000 2.902 32 L HA 0.425 4.763 4.340 -0.003 0.000 0.254 32 L C -0.032 176.780 176.870 -0.097 0.000 1.115 32 L CA 0.157 54.905 54.840 -0.153 0.000 0.947 32 L CB 0.795 42.746 42.059 -0.181 0.000 1.369 32 L HN -0.077 nan 8.230 nan 0.000 0.538 33 I N -0.814 119.706 120.570 -0.084 0.000 2.686 33 I HA 0.442 4.610 4.170 -0.003 0.000 0.295 33 I C -0.661 175.421 176.117 -0.058 0.000 1.114 33 I CA -0.541 60.718 61.300 -0.069 0.000 1.038 33 I CB 2.272 40.209 38.000 -0.105 0.000 1.238 33 I HN -0.030 nan 8.210 nan 0.000 0.420 34 S N 4.891 120.576 115.700 -0.025 0.000 2.538 34 S HA 0.656 5.124 4.470 -0.003 0.000 0.288 34 S C -0.880 173.730 174.600 0.016 0.000 1.108 34 S CA -0.935 57.262 58.200 -0.005 0.000 0.971 34 S CB 2.439 65.656 63.200 0.029 0.000 1.041 34 S HN 0.717 nan 8.310 nan 0.000 0.483 35 R N 0.959 121.458 120.500 -0.002 0.000 2.540 35 R HA 0.764 5.102 4.340 -0.003 0.000 0.287 35 R C -0.923 175.432 176.300 0.092 0.000 0.980 35 R CA -0.189 55.923 56.100 0.020 0.000 0.966 35 R CB 1.671 31.926 30.300 -0.075 0.000 1.106 35 R HN 0.797 nan 8.270 nan 0.000 0.480 36 T N 0.733 115.382 114.554 0.158 0.000 2.821 36 T HA 0.626 4.974 4.350 -0.003 0.000 0.306 36 T C -1.813 173.022 174.700 0.224 0.000 1.313 36 T CA -0.445 61.761 62.100 0.177 0.000 1.012 36 T CB 1.599 70.562 68.868 0.159 0.000 1.298 36 T HN 0.690 nan 8.240 nan 0.000 0.502 37 A N 1.740 124.656 122.820 0.162 0.000 2.331 37 A HA 0.691 5.009 4.320 -0.003 0.000 0.320 37 A C 0.851 178.462 177.584 0.045 0.000 1.138 37 A CA -0.729 51.347 52.037 0.066 0.000 0.790 37 A CB 0.180 19.180 19.000 0.001 0.000 1.206 37 A HN 0.933 nan 8.150 nan 0.000 0.470 38 I N -0.104 120.474 120.570 0.014 0.000 3.956 38 I HA 0.587 4.755 4.170 -0.003 0.000 0.333 38 I C 0.589 176.723 176.117 0.029 0.000 1.302 38 I CA 0.335 61.662 61.300 0.045 0.000 1.122 38 I CB 0.202 38.217 38.000 0.025 0.000 1.013 38 I HN 0.692 nan 8.210 nan 0.000 0.405 39 G N -0.010 108.781 108.800 -0.015 0.000 2.325 39 G HA2 0.379 4.337 3.960 -0.003 0.000 0.295 39 G HA3 0.379 4.337 3.960 -0.003 0.000 0.295 39 G C -1.440 173.423 174.900 -0.062 0.000 1.274 39 G CA -0.315 44.769 45.100 -0.027 0.000 0.857 39 G HN -0.035 nan 8.290 nan 0.000 0.499 40 T N 0.106 114.626 114.554 -0.058 0.000 2.900 40 T HA 0.712 5.060 4.350 -0.003 0.000 0.295 40 T C 0.635 175.299 174.700 -0.060 0.000 1.044 40 T CA 0.370 62.429 62.100 -0.069 0.000 0.995 40 T CB 1.368 70.203 68.868 -0.054 0.000 1.072 40 T HN 1.180 nan 8.240 nan 0.000 0.473 41 T N 0.619 115.134 114.554 -0.066 0.000 2.770 41 T HA 0.336 4.684 4.350 -0.003 0.000 0.281 41 T C 1.238 175.954 174.700 0.026 0.000 0.981 41 T CA -0.506 61.578 62.100 -0.028 0.000 0.955 41 T CB 0.183 69.017 68.868 -0.056 0.000 1.060 41 T HN 0.440 nan 8.240 nan 0.000 0.531 42 F N 0.446 120.358 119.950 -0.065 0.000 2.161 42 F HA 0.101 4.626 4.527 -0.003 0.000 0.300 42 F C 1.696 177.472 175.800 -0.041 0.000 1.089 42 F CA 1.358 59.329 58.000 -0.047 0.000 1.282 42 F CB -0.384 38.594 39.000 -0.037 0.000 1.010 42 F HN 0.397 nan 8.300 nan 0.000 0.485 43 L N -0.415 120.830 121.223 0.037 0.000 2.629 43 L HA 0.308 4.646 4.340 -0.003 0.000 0.230 43 L C 1.502 178.335 176.870 -0.061 0.000 1.151 43 L CA 0.509 55.322 54.840 -0.045 0.000 0.924 43 L CB -0.708 41.383 42.059 0.054 0.000 1.137 43 L HN 0.386 nan 8.230 nan 0.000 0.457 44 G N -0.257 108.500 108.800 -0.071 0.000 2.141 44 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.242 44 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.242 44 G C 0.097 174.987 174.900 -0.015 0.000 0.982 44 G CA -0.385 44.685 45.100 -0.050 0.000 0.662 44 G HN 0.386 nan 8.290 nan 0.000 0.527 45 N N 0.534 119.218 118.700 -0.028 0.000 2.530 45 N HA 0.233 4.971 4.740 -0.003 0.000 0.277 45 N C -0.011 175.463 175.510 -0.060 0.000 1.168 45 N CA -0.131 52.920 53.050 0.000 0.000 0.979 45 N CB 0.424 38.835 38.487 -0.126 0.000 1.141 45 N HN 0.462 nan 8.380 nan 0.000 0.459 46 N N 0.888 119.561 118.700 -0.046 0.000 2.422 46 N HA 0.238 4.976 4.740 -0.003 0.000 0.264 46 N C -0.203 175.027 175.510 -0.467 0.000 1.063 46 N CA -0.269 52.594 53.050 -0.313 0.000 0.959 46 N CB 1.109 39.289 38.487 -0.513 0.000 1.087 46 N HN 0.374 nan 8.380 nan 0.000 0.483 47 I N 3.875 124.260 120.570 -0.309 0.000 2.293 47 I HA 0.050 4.218 4.170 -0.003 0.000 0.299 47 I C -0.292 175.744 176.117 -0.136 0.000 1.153 47 I CA -0.268 60.925 61.300 -0.179 0.000 1.302 47 I CB -0.689 37.251 38.000 -0.099 0.000 1.460 47 I HN 0.387 nan 8.210 nan 0.000 0.552 48 Y N 5.778 126.208 120.300 0.217 0.000 2.379 48 Y HA 0.373 4.921 4.550 -0.003 0.000 0.337 48 Y C 0.069 176.034 175.900 0.108 0.000 1.238 48 Y CA -0.429 57.769 58.100 0.163 0.000 1.405 48 Y CB 0.537 39.111 38.460 0.190 0.000 1.310 48 Y HN 0.391 nan 8.280 nan 0.000 0.569 49 L N 3.467 124.832 121.223 0.237 0.000 2.438 49 L HA 0.548 4.886 4.340 -0.003 0.000 0.270 49 L C -1.719 175.233 176.870 0.137 0.000 0.972 49 L CA -0.521 54.386 54.840 0.113 0.000 0.831 49 L CB 1.406 43.440 42.059 -0.042 0.000 1.273 49 L HN 0.523 nan 8.230 nan 0.000 0.405 50 L N 4.504 125.800 121.223 0.122 0.000 2.282 50 L HA 0.530 4.868 4.340 -0.003 0.000 0.288 50 L C -0.128 176.825 176.870 0.138 0.000 1.033 50 L CA -0.570 54.327 54.840 0.094 0.000 0.807 50 L CB 1.486 43.575 42.059 0.051 0.000 1.209 50 L HN 0.572 nan 8.230 nan 0.000 0.423 51 K N 3.483 123.955 120.400 0.120 0.000 2.299 51 K HA 0.425 4.743 4.320 -0.003 0.000 0.268 51 K C -1.207 175.397 176.600 0.008 0.000 1.075 51 K CA -0.503 55.812 56.287 0.047 0.000 0.936 51 K CB 0.965 33.518 32.500 0.089 0.000 1.228 51 K HN 0.379 nan 8.250 nan 0.000 0.454 52 V N 3.384 123.329 119.914 0.052 0.000 2.364 52 V HA 0.719 4.837 4.120 -0.003 0.000 0.272 52 V C 0.493 176.655 176.094 0.113 0.000 1.036 52 V CA -0.318 62.044 62.300 0.105 0.000 0.880 52 V CB 0.727 32.687 31.823 0.227 0.000 0.991 52 V HN 0.981 nan 8.190 nan 0.000 0.460 53 G N 4.125 112.928 108.800 0.005 0.000 2.347 53 G HA2 0.258 4.216 3.960 -0.003 0.000 0.303 53 G HA3 0.258 4.216 3.960 -0.003 0.000 0.303 53 G C -1.521 173.307 174.900 -0.119 0.000 1.481 53 G CA -1.073 44.005 45.100 -0.037 0.000 0.914 53 G HN 0.332 nan 8.290 nan 0.000 0.638 54 K N 1.300 121.608 120.400 -0.153 0.000 2.349 54 K HA 0.356 4.674 4.320 -0.003 0.000 0.288 54 K C -2.297 174.262 176.600 -0.068 0.000 1.058 54 K CA -1.468 54.731 56.287 -0.146 0.000 0.953 54 K CB 1.149 33.571 32.500 -0.130 0.000 0.997 54 K HN 0.198 nan 8.250 nan 0.000 0.477 55 P HA 0.102 nan 4.420 nan 0.000 0.267 55 P C -0.105 177.188 177.300 -0.013 0.000 1.200 55 P CA 0.078 63.163 63.100 -0.025 0.000 0.772 55 P CB 0.742 32.431 31.700 -0.017 0.000 0.855 56 G N 1.897 110.695 108.800 -0.002 0.000 2.523 56 G HA2 0.498 4.456 3.960 -0.003 0.000 0.291 56 G HA3 0.498 4.456 3.960 -0.003 0.000 0.291 56 G C -3.197 171.709 174.900 0.010 0.000 1.450 56 G CA -0.857 44.245 45.100 0.004 0.000 0.790 56 G HN 0.377 nan 8.290 nan 0.000 0.496 57 P HA 0.235 nan 4.420 nan 0.000 0.276 57 P C -0.132 177.178 177.300 0.018 0.000 1.235 57 P CA -0.160 62.950 63.100 0.016 0.000 0.772 57 P CB 0.386 32.094 31.700 0.013 0.000 0.871 58 N N 0.309 119.024 118.700 0.024 0.000 2.699 58 N HA -0.207 4.531 4.740 -0.003 0.000 0.256 58 N C -0.568 174.957 175.510 0.024 0.000 0.993 58 N CA 0.666 53.733 53.050 0.027 0.000 0.759 58 N CB -1.383 37.117 38.487 0.022 0.000 0.906 58 N HN 0.520 nan 8.380 nan 0.000 0.541 59 K N 0.728 121.141 120.400 0.022 0.000 2.185 59 K HA 0.331 4.649 4.320 -0.003 0.000 0.271 59 K C -1.758 174.853 176.600 0.018 0.000 1.013 59 K CA -1.492 54.801 56.287 0.010 0.000 0.943 59 K CB 0.654 33.148 32.500 -0.009 0.000 0.998 59 K HN 0.066 nan 8.250 nan 0.000 0.468 60 P HA 0.201 nan 4.420 nan 0.000 0.277 60 P C -1.280 176.023 177.300 0.005 0.000 1.276 60 P CA -0.482 62.634 63.100 0.027 0.000 0.788 60 P CB 0.912 32.624 31.700 0.019 0.000 1.114 61 A N -0.012 122.838 122.820 0.050 0.000 2.587 61 A HA 0.731 5.049 4.320 -0.003 0.000 0.293 61 A C -1.074 176.570 177.584 0.100 0.000 1.087 61 A CA -0.739 51.322 52.037 0.039 0.000 0.692 61 A CB 1.144 20.253 19.000 0.182 0.000 1.291 61 A HN 0.423 nan 8.150 nan 0.000 0.407 62 I N 0.849 121.444 120.570 0.043 0.000 2.465 62 I HA 0.387 4.555 4.170 -0.003 0.000 0.291 62 I C -1.297 175.024 176.117 0.340 0.000 1.014 62 I CA -0.344 61.050 61.300 0.157 0.000 1.093 62 I CB 1.813 39.816 38.000 0.005 0.000 1.267 62 I HN 0.681 nan 8.210 nan 0.000 0.431 63 F N 7.734 127.875 119.950 0.319 0.000 2.415 63 F HA 0.598 5.123 4.527 -0.003 0.000 0.348 63 F C -0.348 175.565 175.800 0.188 0.000 1.119 63 F CA -0.485 57.737 58.000 0.369 0.000 1.069 63 F CB 1.276 40.576 39.000 0.501 0.000 1.124 63 F HN 0.355 nan 8.300 nan 0.000 0.472 64 M N 6.992 126.386 119.600 -0.343 0.000 2.213 64 M HA 0.301 4.779 4.480 -0.003 0.000 0.286 64 M C -2.030 174.073 176.300 -0.328 0.000 1.008 64 M CA -0.543 54.603 55.300 -0.257 0.000 0.937 64 M CB 1.291 33.733 32.600 -0.264 0.000 1.600 64 M HN 0.708 nan 8.290 nan 0.000 0.450 65 D N 3.395 123.750 120.400 -0.075 0.000 2.299 65 D HA 0.726 5.364 4.640 -0.003 0.000 0.243 65 D C -1.194 175.140 176.300 0.056 0.000 0.982 65 D CA -0.455 53.586 54.000 0.069 0.000 0.924 65 D CB 1.830 42.878 40.800 0.413 0.000 1.238 65 D HN 0.590 nan 8.370 nan 0.000 0.484 66 c N -0.570 118.052 118.600 0.037 0.000 3.044 66 c HA 0.880 5.448 4.570 -0.003 0.000 0.315 66 c C 1.018 175.001 174.090 -0.179 0.000 1.320 66 c CA -0.061 56.236 56.329 -0.053 0.000 1.582 66 c CB 0.971 43.456 42.510 -0.042 0.000 2.039 66 c HN 1.118 nan 8.230 nan 0.000 0.466 67 G N 0.402 108.925 108.800 -0.461 0.000 2.249 67 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.273 67 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.273 67 G C 0.267 175.098 174.900 -0.115 0.000 1.036 67 G CA 0.580 45.264 45.100 -0.692 0.000 0.824 67 G HN 0.681 nan 8.290 nan 0.000 0.504 68 F N 0.243 120.067 119.950 -0.210 0.000 2.102 68 F HA 0.125 4.650 4.527 -0.003 0.000 0.298 68 F C 1.896 177.636 175.800 -0.100 0.000 1.105 68 F CA 1.739 59.646 58.000 -0.155 0.000 1.239 68 F CB 0.044 38.905 39.000 -0.231 0.000 0.991 68 F HN 0.440 nan 8.300 nan 0.000 0.474 69 H N -1.465 117.810 119.070 0.341 0.000 2.504 69 H HA 0.441 4.995 4.556 -0.003 0.000 0.322 69 H C 0.972 176.524 175.328 0.374 0.000 1.055 69 H CA -0.185 56.047 56.048 0.306 0.000 1.231 69 H CB 1.523 31.458 29.762 0.289 0.000 1.417 69 H HN 0.135 nan 8.280 nan 0.000 0.472 70 A N 3.981 127.113 122.820 0.521 0.000 1.927 70 A HA -0.276 4.042 4.320 -0.003 0.000 0.220 70 A C 2.186 180.183 177.584 0.688 0.000 1.185 70 A CA 1.989 54.417 52.037 0.652 0.000 0.639 70 A CB -0.396 18.989 19.000 0.640 0.000 0.820 70 A HN 0.899 nan 8.150 nan 0.000 0.451 71 R N 0.062 120.769 120.500 0.346 0.000 2.276 71 R HA 0.040 4.378 4.340 -0.003 0.000 0.203 71 R C 0.004 176.406 176.300 0.171 0.000 1.017 71 R CA 0.967 57.116 56.100 0.082 0.000 1.010 71 R CB -0.350 29.761 30.300 -0.315 0.000 0.900 71 R HN 0.525 nan 8.270 nan 0.000 0.469 72 E N 1.096 121.564 120.200 0.446 0.000 2.346 72 E HA -0.029 4.319 4.350 -0.003 0.000 0.317 72 E C -0.222 176.797 176.600 0.699 0.000 1.404 72 E CA -0.505 56.234 56.400 0.564 0.000 1.534 72 E CB -0.050 29.972 29.700 0.537 0.000 1.309 72 E HN 0.345 nan 8.360 nan 0.000 0.499 73 W N 0.399 121.828 121.300 0.215 0.000 2.308 73 W HA -0.215 4.443 4.660 -0.003 0.000 0.301 73 W C 1.858 178.569 176.519 0.320 0.000 1.220 73 W CA 0.334 57.715 57.345 0.060 0.000 1.240 73 W CB -0.611 28.555 29.460 -0.489 0.000 1.142 73 W HN 0.410 nan 8.180 nan 0.000 0.521 74 I N 0.106 121.023 120.570 0.579 0.000 2.454 74 I HA -0.255 3.913 4.170 -0.003 0.000 0.254 74 I C 2.657 179.075 176.117 0.502 0.000 1.156 74 I CA 1.919 63.574 61.300 0.591 0.000 1.433 74 I CB -0.958 37.306 38.000 0.441 0.000 1.082 74 I HN -0.090 nan 8.210 nan 0.000 0.432 75 S N -0.083 115.905 115.700 0.480 0.000 2.348 75 S HA -0.274 4.194 4.470 -0.003 0.000 0.221 75 S C 2.123 176.908 174.600 0.308 0.000 1.033 75 S CA 1.844 60.250 58.200 0.344 0.000 1.010 75 S CB -0.508 62.819 63.200 0.211 0.000 0.891 75 S HN 0.656 nan 8.310 nan 0.000 0.442 76 H N 1.386 120.563 119.070 0.178 0.000 2.353 76 H HA 0.165 4.719 4.556 -0.003 0.000 0.300 76 H C 2.473 177.869 175.328 0.112 0.000 1.090 76 H CA 1.446 57.525 56.048 0.052 0.000 1.327 76 H CB -0.875 28.777 29.762 -0.183 0.000 1.383 76 H HN 0.515 nan 8.280 nan 0.000 0.508 77 A N 0.528 123.583 122.820 0.391 0.000 1.933 77 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 77 A C 2.188 179.963 177.584 0.319 0.000 1.175 77 A CA 1.506 53.732 52.037 0.316 0.000 0.628 77 A CB -0.987 18.241 19.000 0.380 0.000 0.814 77 A HN 0.417 nan 8.150 nan 0.000 0.444 78 F N 0.307 120.396 119.950 0.232 0.000 2.102 78 F HA -0.213 4.312 4.527 -0.003 0.000 0.298 78 F C 2.484 178.440 175.800 0.261 0.000 1.105 78 F CA 1.396 59.532 58.000 0.227 0.000 1.239 78 F CB -0.798 38.288 39.000 0.143 0.000 0.991 78 F HN 0.298 nan 8.300 nan 0.000 0.474 79 c N 0.514 119.115 118.600 0.001 0.000 2.401 79 c HA -0.242 4.326 4.570 -0.003 0.000 0.276 79 c C 2.775 176.885 174.090 0.033 0.000 1.233 79 c CA 1.617 57.910 56.329 -0.060 0.000 1.753 79 c CB -1.274 41.257 42.510 0.035 0.000 2.029 79 c HN 0.576 nan 8.230 nan 0.000 0.478 80 Q N -1.295 118.495 119.800 -0.015 0.000 2.046 80 Q HA -0.211 4.127 4.340 -0.003 0.000 0.200 80 Q C 2.280 178.449 176.000 0.282 0.000 0.975 80 Q CA 1.650 57.377 55.803 -0.126 0.000 0.836 80 Q CB -0.323 28.093 28.738 -0.535 0.000 0.896 80 Q HN 0.839 nan 8.270 nan 0.000 0.428 81 W N 0.690 122.039 121.300 0.081 0.000 2.335 81 W HA -0.256 4.402 4.660 -0.003 0.000 0.311 81 W C 1.884 178.325 176.519 -0.130 0.000 1.213 81 W CA 1.332 58.696 57.345 0.031 0.000 1.274 81 W CB -0.500 28.971 29.460 0.018 0.000 1.148 81 W HN 0.172 nan 8.180 nan 0.000 0.498 82 F N 1.110 120.935 119.950 -0.209 0.000 2.095 82 F HA -0.277 4.248 4.527 -0.003 0.000 0.298 82 F C 2.222 177.912 175.800 -0.182 0.000 1.104 82 F CA 2.682 60.493 58.000 -0.315 0.000 1.232 82 F CB -0.882 37.761 39.000 -0.595 0.000 0.987 82 F HN -0.305 nan 8.300 nan 0.000 0.475 83 V N 1.091 121.070 119.914 0.108 0.000 2.343 83 V HA -0.303 3.815 4.120 -0.003 0.000 0.247 83 V C 2.593 178.643 176.094 -0.074 0.000 1.051 83 V CA 2.311 64.666 62.300 0.091 0.000 1.036 83 V CB -0.832 31.208 31.823 0.362 0.000 0.654 83 V HN 0.363 nan 8.190 nan 0.000 0.451 84 R N 0.202 120.641 120.500 -0.102 0.000 2.081 84 R HA -0.237 4.101 4.340 -0.003 0.000 0.235 84 R C 2.332 178.401 176.300 -0.385 0.000 1.131 84 R CA 2.060 57.976 56.100 -0.308 0.000 0.960 84 R CB -0.252 29.567 30.300 -0.801 0.000 0.856 84 R HN 0.581 nan 8.270 nan 0.000 0.436 85 E N 0.517 120.428 120.200 -0.482 0.000 2.070 85 E HA -0.217 4.131 4.350 -0.003 0.000 0.197 85 E C 1.708 178.121 176.600 -0.311 0.000 1.004 85 E CA 2.012 58.172 56.400 -0.401 0.000 0.805 85 E CB -0.311 29.169 29.700 -0.366 0.000 0.744 85 E HN 0.451 nan 8.360 nan 0.000 0.451 86 A N 0.380 122.945 122.820 -0.425 0.000 1.851 86 A HA -0.204 4.114 4.320 -0.003 0.000 0.216 86 A C 2.575 180.097 177.584 -0.104 0.000 1.195 86 A CA 2.751 54.601 52.037 -0.312 0.000 0.622 86 A CB -1.343 17.403 19.000 -0.423 0.000 0.831 86 A HN 0.482 nan 8.150 nan 0.000 0.444 87 V N -2.800 117.049 119.914 -0.107 0.000 2.548 87 V HA -0.090 4.028 4.120 -0.003 0.000 0.249 87 V C 2.207 178.307 176.094 0.010 0.000 1.055 87 V CA 1.953 64.232 62.300 -0.034 0.000 1.065 87 V CB -0.721 31.066 31.823 -0.061 0.000 0.681 87 V HN 0.274 nan 8.190 nan 0.000 0.462 88 L N 1.967 123.156 121.223 -0.057 0.000 2.156 88 L HA 0.021 4.359 4.340 -0.003 0.000 0.208 88 L C 2.604 179.503 176.870 0.048 0.000 1.095 88 L CA 2.481 57.296 54.840 -0.042 0.000 0.770 88 L CB -0.577 41.393 42.059 -0.148 0.000 0.914 88 L HN 0.732 nan 8.230 nan 0.000 0.439 89 T N -4.671 109.912 114.554 0.049 0.000 3.040 89 T HA -0.006 4.342 4.350 -0.003 0.000 0.250 89 T C 0.648 175.419 174.700 0.119 0.000 1.058 89 T CA -0.303 61.862 62.100 0.108 0.000 0.988 89 T CB -0.629 68.259 68.868 0.034 0.000 0.993 89 T HN 0.106 nan 8.240 nan 0.000 0.519 90 Y N 2.495 122.798 120.300 0.005 0.000 2.632 90 Y HA 0.387 4.935 4.550 -0.003 0.000 0.329 90 Y C 1.424 177.226 175.900 -0.164 0.000 1.174 90 Y CA 0.803 58.869 58.100 -0.056 0.000 1.469 90 Y CB -0.168 38.266 38.460 -0.043 0.000 1.242 90 Y HN 0.404 nan 8.280 nan 0.000 0.540 91 G N 3.760 111.972 108.800 -0.980 0.000 2.232 91 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.226 91 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.226 91 G C 0.440 174.736 174.900 -1.005 0.000 0.996 91 G CA 0.538 45.022 45.100 -1.027 0.000 0.626 91 G HN 0.689 nan 8.290 nan 0.000 0.509 92 Y N 0.040 120.209 120.300 -0.219 0.000 2.607 92 Y HA 0.456 5.004 4.550 -0.004 0.000 0.276 92 Y C 1.300 177.120 175.900 -0.135 0.000 1.117 92 Y CA 0.411 58.423 58.100 -0.146 0.000 1.273 92 Y CB 0.610 39.008 38.460 -0.103 0.000 1.282 92 Y HN 0.182 nan 8.280 nan 0.000 0.514 93 E N 1.390 121.579 120.200 -0.019 0.000 2.134 93 E HA 0.126 4.474 4.350 -0.003 0.000 0.278 93 E C 0.816 177.324 176.600 -0.153 0.000 0.959 93 E CA 0.275 56.646 56.400 -0.048 0.000 0.783 93 E CB 1.714 31.416 29.700 0.003 0.000 1.095 93 E HN 0.313 nan 8.360 nan 0.000 0.399 94 S N 5.039 120.612 115.700 -0.212 0.000 2.359 94 S HA -0.220 4.248 4.470 -0.003 0.000 0.224 94 S C 1.530 175.889 174.600 -0.401 0.000 1.035 94 S CA 1.136 59.145 58.200 -0.318 0.000 1.018 94 S CB -0.433 62.552 63.200 -0.359 0.000 0.876 94 S HN 0.649 nan 8.310 nan 0.000 0.448 95 H N 0.539 119.428 119.070 -0.301 0.000 2.293 95 H HA 0.001 4.555 4.556 -0.003 0.000 0.300 95 H C 2.218 176.971 175.328 -0.959 0.000 1.082 95 H CA 1.960 57.643 56.048 -0.608 0.000 1.308 95 H CB -0.612 28.862 29.762 -0.481 0.000 1.375 95 H HN 0.493 nan 8.280 nan 0.000 0.495 96 M N 0.756 120.132 119.600 -0.373 0.000 2.229 96 M HA -0.102 4.376 4.480 -0.003 0.000 0.264 96 M C 2.019 178.330 176.300 0.019 0.000 1.063 96 M CA 1.362 56.585 55.300 -0.129 0.000 1.114 96 M CB -0.406 32.219 32.600 0.041 0.000 1.387 96 M HN 0.048 nan 8.290 nan 0.000 0.420 97 T N -0.158 114.342 114.554 -0.090 0.000 2.708 97 T HA -0.157 4.191 4.350 -0.003 0.000 0.266 97 T C 1.649 176.382 174.700 0.056 0.000 1.037 97 T CA 1.770 63.823 62.100 -0.078 0.000 1.146 97 T CB -0.308 68.348 68.868 -0.354 0.000 0.865 97 T HN 0.457 nan 8.240 nan 0.000 0.435 98 E N 0.779 120.924 120.200 -0.092 0.000 2.110 98 E HA -0.048 4.300 4.350 -0.003 0.000 0.193 98 E C 1.790 178.480 176.600 0.150 0.000 0.988 98 E CA 1.297 57.684 56.400 -0.021 0.000 0.804 98 E CB -0.553 29.085 29.700 -0.103 0.000 0.745 98 E HN 0.666 nan 8.360 nan 0.000 0.458 99 F N -0.453 119.594 119.950 0.161 0.000 2.069 99 F HA -0.205 4.320 4.527 -0.003 0.000 0.298 99 F C 1.955 177.830 175.800 0.125 0.000 1.113 99 F CA 0.077 58.175 58.000 0.163 0.000 1.214 99 F CB -0.255 38.953 39.000 0.346 0.000 0.978 99 F HN 0.107 nan 8.300 nan 0.000 0.474 100 L N 0.368 121.835 121.223 0.406 0.000 2.131 100 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 100 L C 1.936 178.873 176.870 0.112 0.000 1.092 100 L CA 1.426 56.401 54.840 0.225 0.000 0.759 100 L CB -1.314 40.826 42.059 0.134 0.000 0.903 100 L HN 0.093 nan 8.230 nan 0.000 0.435 101 N N -0.589 118.220 118.700 0.182 0.000 2.135 101 N HA -0.110 4.628 4.740 -0.003 0.000 0.186 101 N C 1.701 177.252 175.510 0.068 0.000 1.027 101 N CA 0.922 54.046 53.050 0.123 0.000 0.849 101 N CB 0.003 38.571 38.487 0.136 0.000 1.002 101 N HN 0.255 nan 8.380 nan 0.000 0.425 102 K N 0.353 120.801 120.400 0.081 0.000 2.186 102 K HA 0.094 4.412 4.320 -0.003 0.000 0.202 102 K C 0.673 177.276 176.600 0.006 0.000 1.052 102 K CA 0.405 56.721 56.287 0.048 0.000 0.965 102 K CB 0.003 32.545 32.500 0.070 0.000 0.746 102 K HN 0.219 nan 8.250 nan 0.000 0.457 103 L N -2.115 119.092 121.223 -0.027 0.000 2.403 103 L HA 0.603 4.941 4.340 -0.003 0.000 0.253 103 L C -1.118 175.644 176.870 -0.180 0.000 1.045 103 L CA -1.031 53.737 54.840 -0.121 0.000 0.845 103 L CB 1.161 43.095 42.059 -0.209 0.000 1.447 103 L HN -0.284 nan 8.230 nan 0.000 0.411 104 D N 0.388 120.650 120.400 -0.230 0.000 2.185 104 D HA 0.484 5.122 4.640 -0.003 0.000 0.247 104 D C -1.320 174.771 176.300 -0.347 0.000 1.027 104 D CA 0.295 54.143 54.000 -0.252 0.000 0.861 104 D CB 1.955 42.571 40.800 -0.306 0.000 1.202 104 D HN 0.405 nan 8.370 nan 0.000 0.453 105 F N 1.352 121.240 119.950 -0.102 0.000 2.385 105 F HA 0.247 4.772 4.527 -0.004 0.000 0.360 105 F C 0.055 175.773 175.800 -0.138 0.000 1.122 105 F CA -0.796 57.176 58.000 -0.047 0.000 1.090 105 F CB 0.834 39.912 39.000 0.130 0.000 1.150 105 F HN 0.202 nan 8.300 nan 0.000 0.472 106 Y N 3.531 123.913 120.300 0.137 0.000 2.477 106 Y HA 0.411 4.959 4.550 -0.003 0.000 0.349 106 Y C -0.231 175.467 175.900 -0.337 0.000 0.977 106 Y CA -0.779 57.296 58.100 -0.042 0.000 1.214 106 Y CB 0.875 39.385 38.460 0.083 0.000 1.124 106 Y HN 0.159 nan 8.280 nan 0.000 0.521 107 V N 6.528 126.412 119.914 -0.050 0.000 2.347 107 V HA 0.194 4.312 4.120 -0.003 0.000 0.280 107 V C -0.210 175.830 176.094 -0.089 0.000 1.021 107 V CA -0.792 61.432 62.300 -0.127 0.000 0.847 107 V CB 1.486 33.317 31.823 0.013 0.000 0.990 107 V HN 0.603 nan 8.190 nan 0.000 0.444 108 L N 8.354 129.478 121.223 -0.164 0.000 2.272 108 L HA 0.384 4.722 4.340 -0.003 0.000 0.284 108 L C -1.530 175.381 176.870 0.068 0.000 1.045 108 L CA -1.871 52.965 54.840 -0.006 0.000 0.842 108 L CB 2.151 44.236 42.059 0.043 0.000 1.224 108 L HN 0.437 nan 8.230 nan 0.000 0.430 109 P HA -0.137 nan 4.420 nan 0.000 0.214 109 P C -0.479 176.892 177.300 0.119 0.000 1.163 109 P CA 1.025 64.244 63.100 0.198 0.000 0.889 109 P CB 0.229 32.158 31.700 0.382 0.000 0.790 110 V N -0.803 119.207 119.914 0.161 0.000 2.567 110 V HA 0.135 4.253 4.120 -0.003 0.000 0.298 110 V C 0.669 176.739 176.094 -0.041 0.000 1.047 110 V CA -0.475 61.833 62.300 0.014 0.000 0.880 110 V CB 1.760 33.647 31.823 0.107 0.000 1.009 110 V HN -0.125 nan 8.190 nan 0.000 0.429 111 L N 3.882 125.056 121.223 -0.082 0.000 2.071 111 L HA 0.320 4.658 4.340 -0.003 0.000 0.201 111 L C 1.392 178.164 176.870 -0.164 0.000 1.076 111 L CA 1.710 56.478 54.840 -0.120 0.000 0.755 111 L CB -0.160 41.765 42.059 -0.222 0.000 0.915 111 L HN 0.717 nan 8.230 nan 0.000 0.445 112 N N 0.430 119.054 118.700 -0.127 0.000 3.124 112 N HA 0.078 4.816 4.740 -0.003 0.000 0.284 112 N C 1.009 176.526 175.510 0.012 0.000 1.209 112 N CA 0.236 53.261 53.050 -0.041 0.000 1.149 112 N CB -0.361 38.158 38.487 0.053 0.000 1.434 112 N HN 0.406 nan 8.380 nan 0.000 0.529 113 I N 0.258 120.725 120.570 -0.173 0.000 2.179 113 I HA -0.263 3.905 4.170 -0.003 0.000 0.242 113 I C 1.401 177.445 176.117 -0.122 0.000 1.088 113 I CA 0.963 62.051 61.300 -0.353 0.000 1.357 113 I CB -0.001 37.441 38.000 -0.929 0.000 1.051 113 I HN 0.280 nan 8.210 nan 0.000 0.409 114 D N 1.025 121.386 120.400 -0.064 0.000 2.116 114 D HA -0.173 4.465 4.640 -0.003 0.000 0.193 114 D C 2.230 178.614 176.300 0.141 0.000 0.998 114 D CA 1.758 55.777 54.000 0.033 0.000 0.836 114 D CB -0.804 40.027 40.800 0.051 0.000 0.951 114 D HN 0.427 nan 8.370 nan 0.000 0.449 115 G N -0.511 108.428 108.800 0.233 0.000 2.422 115 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.218 115 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.218 115 G C 1.589 176.797 174.900 0.514 0.000 1.146 115 G CA 0.565 45.928 45.100 0.439 0.000 0.769 115 G HN 0.257 nan 8.290 nan 0.000 0.547 116 Y N 1.252 121.742 120.300 0.317 0.000 2.181 116 Y HA -0.025 4.523 4.550 -0.003 0.000 0.288 116 Y C 2.579 178.709 175.900 0.383 0.000 1.146 116 Y CA 0.984 59.298 58.100 0.358 0.000 1.164 116 Y CB -0.249 38.373 38.460 0.270 0.000 0.982 116 Y HN 0.185 nan 8.280 nan 0.000 0.515 117 I N -1.264 119.423 120.570 0.195 0.000 2.208 117 I HA -0.371 3.797 4.170 -0.003 0.000 0.245 117 I C 2.057 178.295 176.117 0.202 0.000 1.097 117 I CA 1.704 63.082 61.300 0.130 0.000 1.363 117 I CB -0.601 37.472 38.000 0.122 0.000 1.051 117 I HN 0.195 nan 8.210 nan 0.000 0.413 118 Y N 1.797 122.145 120.300 0.080 0.000 2.207 118 Y HA -0.311 4.237 4.550 -0.003 0.000 0.287 118 Y C 2.909 178.877 175.900 0.113 0.000 1.156 118 Y CA 2.050 60.158 58.100 0.013 0.000 1.182 118 Y CB -0.526 37.810 38.460 -0.206 0.000 0.979 118 Y HN 0.330 nan 8.280 nan 0.000 0.521 119 T N -4.272 110.456 114.554 0.290 0.000 2.995 119 T HA -0.197 4.151 4.350 -0.003 0.000 0.269 119 T C 1.542 176.345 174.700 0.172 0.000 1.091 119 T CA 1.103 63.356 62.100 0.256 0.000 1.128 119 T CB -0.692 68.459 68.868 0.472 0.000 0.891 119 T HN 0.442 nan 8.240 nan 0.000 0.492 120 W N 2.117 123.439 121.300 0.037 0.000 2.640 120 W HA 0.150 4.808 4.660 -0.003 0.000 0.268 120 W C 2.809 179.306 176.519 -0.036 0.000 1.263 120 W CA 1.121 58.470 57.345 0.007 0.000 1.344 120 W CB 0.020 29.371 29.460 -0.181 0.000 1.093 120 W HN 0.482 nan 8.180 nan 0.000 0.603 121 T N -4.317 110.282 114.554 0.074 0.000 3.038 121 T HA 0.152 4.500 4.350 -0.003 0.000 0.244 121 T C 1.605 176.188 174.700 -0.195 0.000 1.016 121 T CA 0.561 62.641 62.100 -0.034 0.000 1.098 121 T CB 0.160 69.019 68.868 -0.015 0.000 0.954 121 T HN -0.261 nan 8.240 nan 0.000 0.469 122 K N 0.480 120.610 120.400 -0.451 0.000 2.485 122 K HA 0.341 4.659 4.320 -0.003 0.000 0.200 122 K C -0.011 176.343 176.600 -0.411 0.000 1.352 122 K CA 0.200 56.165 56.287 -0.536 0.000 0.953 122 K CB 0.347 32.283 32.500 -0.941 0.000 1.387 122 K HN 0.269 nan 8.250 nan 0.000 0.512 123 N N 1.192 119.630 118.700 -0.437 0.000 2.581 123 N HA 0.105 4.843 4.740 -0.003 0.000 0.279 123 N C 0.326 175.861 175.510 0.042 0.000 1.124 123 N CA -0.005 53.001 53.050 -0.072 0.000 0.833 123 N CB 1.453 40.059 38.487 0.199 0.000 1.338 123 N HN -0.213 nan 8.380 nan 0.000 0.533 124 R N 2.954 123.420 120.500 -0.056 0.000 2.159 124 R HA 0.098 4.436 4.340 -0.003 0.000 0.237 124 R C 0.977 177.202 176.300 -0.125 0.000 1.131 124 R CA 1.635 57.641 56.100 -0.157 0.000 0.982 124 R CB -0.003 30.121 30.300 -0.293 0.000 0.868 124 R HN 0.554 nan 8.270 nan 0.000 0.453 125 M N -0.564 119.026 119.600 -0.017 0.000 2.453 125 M HA 0.071 4.549 4.480 -0.003 0.000 0.239 125 M C -0.282 176.029 176.300 0.018 0.000 1.151 125 M CA -0.315 54.958 55.300 -0.044 0.000 0.989 125 M CB -0.573 32.012 32.600 -0.025 0.000 1.548 125 M HN 0.180 nan 8.290 nan 0.000 0.479 126 W N 1.830 123.152 121.300 0.036 0.000 2.158 126 W HA 0.006 4.664 4.660 -0.003 0.000 0.339 126 W C 1.045 177.611 176.519 0.078 0.000 1.294 126 W CA 0.735 58.152 57.345 0.119 0.000 1.231 126 W CB 0.799 30.446 29.460 0.311 0.000 1.143 126 W HN 0.317 nan 8.180 nan 0.000 0.571 127 R N 2.492 122.651 120.500 -0.569 0.000 2.302 127 R HA 0.088 4.426 4.340 -0.003 0.000 0.187 127 R C 0.639 176.884 176.300 -0.092 0.000 0.904 127 R CA 0.059 56.004 56.100 -0.259 0.000 1.105 127 R CB 0.161 30.251 30.300 -0.351 0.000 1.239 127 R HN 0.308 nan 8.270 nan 0.000 0.620 128 K N 1.025 121.168 120.400 -0.429 0.000 2.332 128 K HA 0.086 4.404 4.320 -0.003 0.000 0.246 128 K C 0.399 177.195 176.600 0.327 0.000 1.066 128 K CA 0.393 56.665 56.287 -0.024 0.000 0.898 128 K CB 0.334 32.770 32.500 -0.107 0.000 1.192 128 K HN 0.205 nan 8.250 nan 0.000 0.509 129 T N -1.024 113.695 114.554 0.275 0.000 2.793 129 T HA 0.218 4.566 4.350 -0.003 0.000 0.299 129 T C 0.740 175.610 174.700 0.284 0.000 1.038 129 T CA -0.599 61.638 62.100 0.229 0.000 0.948 129 T CB 0.535 69.442 68.868 0.064 0.000 1.231 129 T HN 0.327 nan 8.240 nan 0.000 0.538 130 R N 0.575 121.104 120.500 0.049 0.000 2.662 130 R HA 0.278 4.616 4.340 -0.003 0.000 0.396 130 R C 0.463 176.565 176.300 -0.330 0.000 1.096 130 R CA -0.266 55.759 56.100 -0.126 0.000 1.081 130 R CB -0.196 29.989 30.300 -0.192 0.000 1.382 130 R HN 0.849 nan 8.270 nan 0.000 0.580 131 S N 0.143 115.514 115.700 -0.549 0.000 2.592 131 S HA 0.242 4.710 4.470 -0.003 0.000 0.271 131 S C 0.711 174.888 174.600 -0.705 0.000 1.326 131 S CA -0.483 56.902 58.200 -1.358 0.000 1.024 131 S CB 1.317 63.812 63.200 -1.176 0.000 0.921 131 S HN 0.264 nan 8.310 nan 0.000 0.527 132 T N 0.577 114.732 114.554 -0.664 0.000 2.882 132 T HA 0.402 4.750 4.350 -0.003 0.000 0.287 132 T C -0.413 174.217 174.700 -0.117 0.000 1.014 132 T CA -0.901 61.085 62.100 -0.191 0.000 1.049 132 T CB 0.080 68.956 68.868 0.013 0.000 1.001 132 T HN 0.687 nan 8.240 nan 0.000 0.525 133 N N 0.595 119.263 118.700 -0.053 0.000 2.296 133 N HA 0.498 5.236 4.740 -0.003 0.000 0.294 133 N C -0.448 175.058 175.510 -0.008 0.000 1.033 133 N CA -0.580 52.459 53.050 -0.019 0.000 0.839 133 N CB 2.116 40.566 38.487 -0.061 0.000 1.395 133 N HN 0.992 nan 8.380 nan 0.000 0.479 134 A N 0.450 123.280 122.820 0.016 0.000 2.531 134 A HA 0.438 4.756 4.320 -0.003 0.000 0.236 134 A C 1.297 178.882 177.584 0.002 0.000 1.062 134 A CA 0.844 52.891 52.037 0.017 0.000 0.760 134 A CB -0.451 18.567 19.000 0.029 0.000 0.995 134 A HN 0.975 nan 8.150 nan 0.000 0.501 135 G N 0.304 109.105 108.800 0.001 0.000 2.225 135 G HA2 0.035 3.993 3.960 -0.003 0.000 0.267 135 G HA3 0.035 3.993 3.960 -0.003 0.000 0.267 135 G C 0.350 175.239 174.900 -0.018 0.000 1.024 135 G CA 1.246 46.343 45.100 -0.005 0.000 0.784 135 G HN 2.267 nan 8.290 nan 0.000 0.507 136 T N -2.703 111.837 114.554 -0.023 0.000 2.831 136 T HA 0.531 4.879 4.350 -0.003 0.000 0.333 136 T C 1.286 175.969 174.700 -0.029 0.000 1.684 136 T CA 1.007 63.087 62.100 -0.033 0.000 1.049 136 T CB 0.458 69.289 68.868 -0.061 0.000 1.518 136 T HN 0.803 nan 8.240 nan 0.000 0.491 137 T N -0.421 114.119 114.554 -0.024 0.000 3.067 137 T HA 0.170 4.518 4.350 -0.003 0.000 0.257 137 T C 1.235 175.923 174.700 -0.021 0.000 1.105 137 T CA 0.151 62.240 62.100 -0.017 0.000 1.104 137 T CB -0.658 68.206 68.868 -0.007 0.000 0.925 137 T HN 0.649 nan 8.240 nan 0.000 0.498 138 c N 3.140 121.723 118.600 -0.028 0.000 2.596 138 c HA 0.306 4.874 4.570 -0.003 0.000 0.414 138 c C 0.616 174.694 174.090 -0.020 0.000 1.396 138 c CA -0.901 55.417 56.329 -0.018 0.000 1.698 138 c CB -1.317 41.155 42.510 -0.062 0.000 2.572 138 c HN 0.456 nan 8.230 nan 0.000 0.604 139 I N 3.057 123.656 120.570 0.050 0.000 2.493 139 I HA 0.651 4.819 4.170 -0.003 0.000 0.298 139 I C 0.691 176.935 176.117 0.212 0.000 0.998 139 I CA 0.625 61.950 61.300 0.041 0.000 1.137 139 I CB 0.662 38.603 38.000 -0.098 0.000 1.310 139 I HN 1.016 nan 8.210 nan 0.000 0.445 140 G N 4.165 113.038 108.800 0.121 0.000 2.716 140 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.686 140 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.686 140 G C -0.599 174.452 174.900 0.251 0.000 1.337 140 G CA -0.864 44.358 45.100 0.203 0.000 0.829 140 G HN 0.682 nan 8.290 nan 0.000 0.599 141 T N 1.227 115.905 114.554 0.207 0.000 2.876 141 T HA 0.504 4.852 4.350 -0.003 0.000 0.289 141 T C -0.495 174.282 174.700 0.129 0.000 1.014 141 T CA -0.393 61.827 62.100 0.200 0.000 0.986 141 T CB 1.863 70.757 68.868 0.043 0.000 1.021 141 T HN 0.752 nan 8.240 nan 0.000 0.458 142 D N 3.711 124.186 120.400 0.125 0.000 2.338 142 D HA 0.126 4.764 4.640 -0.003 0.000 0.255 142 D C -1.088 175.336 176.300 0.207 0.000 1.237 142 D CA -2.097 52.017 54.000 0.189 0.000 0.883 142 D CB 1.404 42.317 40.800 0.189 0.000 1.087 142 D HN 0.118 nan 8.370 nan 0.000 0.485 143 P HA -0.156 nan 4.420 nan 0.000 0.218 143 P C 0.759 178.374 177.300 0.526 0.000 1.148 143 P CA 0.720 63.934 63.100 0.189 0.000 0.822 143 P CB 0.383 32.052 31.700 -0.052 0.000 0.784 144 N N -0.413 118.638 118.700 0.584 0.000 2.421 144 N HA -0.011 4.727 4.740 -0.003 0.000 0.201 144 N C 0.848 176.597 175.510 0.398 0.000 1.198 144 N CA 0.176 53.557 53.050 0.551 0.000 0.838 144 N CB -0.244 38.461 38.487 0.363 0.000 1.011 144 N HN -0.097 nan 8.380 nan 0.000 0.463 145 R N -1.009 119.696 120.500 0.343 0.000 2.566 145 R HA 0.222 4.560 4.340 -0.003 0.000 0.388 145 R C 0.249 176.694 176.300 0.240 0.000 0.989 145 R CA -0.092 56.138 56.100 0.218 0.000 1.164 145 R CB -0.450 29.912 30.300 0.102 0.000 1.459 145 R HN 0.238 nan 8.270 nan 0.000 0.553 146 N N 0.022 118.887 118.700 0.275 0.000 2.203 146 N HA 0.124 4.862 4.740 -0.003 0.000 0.207 146 N C -0.653 174.799 175.510 -0.097 0.000 1.130 146 N CA -0.019 53.106 53.050 0.125 0.000 0.861 146 N CB 0.456 38.889 38.487 -0.091 0.000 1.005 146 N HN -0.113 nan 8.380 nan 0.000 0.507 147 F N 0.796 120.821 119.950 0.124 0.000 2.377 147 F HA 0.166 4.691 4.527 -0.003 0.000 0.328 147 F C 0.975 176.818 175.800 0.071 0.000 1.094 147 F CA -0.835 57.134 58.000 -0.052 0.000 1.093 147 F CB 0.775 39.725 39.000 -0.083 0.000 1.214 147 F HN -0.119 nan 8.300 nan 0.000 0.518 148 D N 1.964 122.433 120.400 0.115 0.000 2.767 148 D HA 0.363 5.001 4.640 -0.003 0.000 0.231 148 D C -0.763 175.736 176.300 0.332 0.000 1.105 148 D CA 0.238 54.359 54.000 0.202 0.000 1.024 148 D CB -0.369 40.503 40.800 0.121 0.000 1.123 148 D HN 0.534 nan 8.370 nan 0.000 0.470 149 A N 1.292 124.257 122.820 0.241 0.000 2.646 149 A HA 0.590 4.908 4.320 -0.003 0.000 0.312 149 A C 1.030 178.391 177.584 -0.372 0.000 1.245 149 A CA -0.336 51.683 52.037 -0.030 0.000 0.755 149 A CB 0.422 19.571 19.000 0.248 0.000 1.132 149 A HN 0.463 nan 8.150 nan 0.000 0.458 150 G N 0.889 109.390 108.800 -0.498 0.000 2.305 150 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.287 150 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.287 150 G C 0.274 175.131 174.900 -0.072 0.000 1.036 150 G CA 0.476 45.357 45.100 -0.364 0.000 0.887 150 G HN 1.671 nan 8.290 nan 0.000 0.505 151 W N -0.972 120.260 121.300 -0.113 0.000 2.550 151 W HA 0.166 4.824 4.660 -0.003 0.000 0.339 151 W C 1.389 177.884 176.519 -0.040 0.000 1.174 151 W CA 0.884 58.197 57.345 -0.053 0.000 1.243 151 W CB -0.247 29.180 29.460 -0.056 0.000 1.172 151 W HN 1.045 nan 8.180 nan 0.000 0.566 152 c N 4.969 123.032 118.600 -0.895 0.000 4.259 152 c HA -0.320 4.248 4.570 -0.003 0.000 0.294 152 c C 2.071 175.889 174.090 -0.453 0.000 1.459 152 c CA 1.996 57.784 56.329 -0.902 0.000 2.016 152 c CB -2.489 39.008 42.510 -1.687 0.000 1.274 152 c HN 0.935 nan 8.230 nan 0.000 0.792 153 T N -4.153 110.254 114.554 -0.245 0.000 3.054 153 T HA 0.313 4.661 4.350 -0.003 0.000 0.259 153 T C 0.628 175.275 174.700 -0.088 0.000 1.092 153 T CA 1.379 63.403 62.100 -0.127 0.000 1.121 153 T CB 0.390 69.227 68.868 -0.051 0.000 0.912 153 T HN 0.892 nan 8.240 nan 0.000 0.489 154 T N -1.339 113.165 114.554 -0.083 0.000 2.830 154 T HA 0.473 4.821 4.350 -0.003 0.000 0.322 154 T C 0.580 175.257 174.700 -0.037 0.000 1.501 154 T CA 0.350 62.419 62.100 -0.052 0.000 1.036 154 T CB 0.910 69.763 68.868 -0.025 0.000 1.379 154 T HN 0.774 nan 8.240 nan 0.000 0.493 155 G N 0.905 109.687 108.800 -0.031 0.000 2.186 155 G HA2 0.076 4.034 3.960 -0.003 0.000 0.266 155 G HA3 0.076 4.034 3.960 -0.003 0.000 0.266 155 G C 0.246 175.141 174.900 -0.009 0.000 0.982 155 G CA 0.588 45.688 45.100 -0.000 0.000 0.670 155 G HN 1.472 nan 8.290 nan 0.000 0.533 156 A N -0.907 121.878 122.820 -0.057 0.000 2.414 156 A HA 0.876 5.194 4.320 -0.003 0.000 0.306 156 A C 0.029 177.565 177.584 -0.081 0.000 1.054 156 A CA 0.658 52.650 52.037 -0.075 0.000 0.724 156 A CB 1.691 20.601 19.000 -0.151 0.000 1.267 156 A HN 1.549 nan 8.150 nan 0.000 0.418 157 S N 0.096 115.781 115.700 -0.025 0.000 2.585 157 S HA 0.476 4.944 4.470 -0.003 0.000 0.277 157 S C 1.127 175.782 174.600 0.092 0.000 1.241 157 S CA 0.346 58.559 58.200 0.021 0.000 1.041 157 S CB 0.782 64.013 63.200 0.052 0.000 0.987 157 S HN 1.337 nan 8.310 nan 0.000 0.512 158 T N 0.016 114.623 114.554 0.088 0.000 3.086 158 T HA 0.206 4.554 4.350 -0.003 0.000 0.250 158 T C 0.021 174.860 174.700 0.232 0.000 1.074 158 T CA -0.259 61.943 62.100 0.169 0.000 0.988 158 T CB -0.152 68.749 68.868 0.056 0.000 0.988 158 T HN 0.497 nan 8.240 nan 0.000 0.530 159 D N 2.728 123.194 120.400 0.111 0.000 2.317 159 D HA 0.270 4.908 4.640 -0.003 0.000 0.234 159 D C -1.544 174.522 176.300 -0.389 0.000 1.112 159 D CA -2.575 51.366 54.000 -0.099 0.000 0.840 159 D CB 2.283 43.046 40.800 -0.061 0.000 1.078 159 D HN -0.020 nan 8.370 nan 0.000 0.486 160 P HA -0.066 nan 4.420 nan 0.000 0.228 160 P C 1.013 178.050 177.300 -0.440 0.000 1.151 160 P CA 0.421 62.763 63.100 -1.263 0.000 0.770 160 P CB 0.176 31.302 31.700 -0.958 0.000 0.786 161 c N -0.620 117.829 118.600 -0.252 0.000 2.562 161 c HA 0.133 4.701 4.570 -0.003 0.000 0.266 161 c C 0.822 174.869 174.090 -0.073 0.000 1.382 161 c CA 0.019 56.282 56.329 -0.110 0.000 1.742 161 c CB -1.373 41.091 42.510 -0.077 0.000 1.812 161 c HN 0.207 nan 8.230 nan 0.000 0.559 162 D N 0.823 121.179 120.400 -0.073 0.000 2.225 162 D HA 0.129 4.767 4.640 -0.003 0.000 0.249 162 D C 1.012 177.296 176.300 -0.027 0.000 1.052 162 D CA -0.257 53.722 54.000 -0.035 0.000 0.909 162 D CB 0.537 41.333 40.800 -0.007 0.000 1.186 162 D HN 0.163 nan 8.370 nan 0.000 0.431 163 E N 0.052 120.210 120.200 -0.070 0.000 2.265 163 E HA -0.095 4.253 4.350 -0.003 0.000 0.196 163 E C 1.100 177.673 176.600 -0.045 0.000 0.996 163 E CA 1.002 57.328 56.400 -0.122 0.000 0.832 163 E CB -0.082 29.525 29.700 -0.156 0.000 0.756 163 E HN 0.534 nan 8.360 nan 0.000 0.491 164 T N -2.183 112.380 114.554 0.014 0.000 3.214 164 T HA 0.032 4.380 4.350 -0.003 0.000 0.264 164 T C 0.354 175.111 174.700 0.094 0.000 1.012 164 T CA -0.688 61.443 62.100 0.051 0.000 0.901 164 T CB -0.637 68.249 68.868 0.029 0.000 1.070 164 T HN -0.055 nan 8.240 nan 0.000 0.561 165 Y N 2.541 122.830 120.300 -0.018 0.000 2.881 165 Y HA 0.077 4.625 4.550 -0.003 0.000 0.335 165 Y C 1.650 177.568 175.900 0.029 0.000 1.263 165 Y CA -1.228 56.868 58.100 -0.006 0.000 1.572 165 Y CB 0.165 38.624 38.460 -0.001 0.000 1.237 165 Y HN 0.543 nan 8.280 nan 0.000 0.568 166 c N 4.251 122.599 118.600 -0.420 0.000 2.539 166 c HA 0.608 5.176 4.570 -0.003 0.000 0.268 166 c C 1.131 175.028 174.090 -0.322 0.000 1.395 166 c CA 0.167 56.285 56.329 -0.353 0.000 1.757 166 c CB -1.522 40.681 42.510 -0.511 0.000 1.851 166 c HN 1.470 nan 8.230 nan 0.000 0.545 167 G N 0.628 108.743 108.800 -1.142 0.000 2.603 167 G HA2 0.034 3.992 3.960 -0.003 0.000 0.686 167 G HA3 0.034 3.992 3.960 -0.003 0.000 0.686 167 G C 0.441 175.285 174.900 -0.093 0.000 1.286 167 G CA 0.288 44.982 45.100 -0.677 0.000 0.871 167 G HN 1.113 nan 8.290 nan 0.000 0.568 168 S N -0.641 115.101 115.700 0.070 0.000 2.428 168 S HA 0.548 5.016 4.470 -0.003 0.000 0.230 168 S C 1.143 175.765 174.600 0.035 0.000 1.014 168 S CA 1.902 60.192 58.200 0.149 0.000 0.957 168 S CB 0.103 63.360 63.200 0.095 0.000 0.784 168 S HN 2.495 nan 8.310 nan 0.000 0.499 169 A N 0.054 122.743 122.820 -0.218 0.000 2.586 169 A HA 0.755 5.073 4.320 -0.003 0.000 0.291 169 A C -0.706 176.231 177.584 -1.078 0.000 1.062 169 A CA -0.538 50.977 52.037 -0.870 0.000 0.666 169 A CB 0.179 18.858 19.000 -0.535 0.000 1.281 169 A HN 0.966 nan 8.150 nan 0.000 0.421 170 A N 0.560 122.356 122.820 -1.708 0.000 2.524 170 A HA 0.506 4.824 4.320 -0.003 0.000 0.250 170 A C 0.637 177.839 177.584 -0.638 0.000 1.078 170 A CA 1.165 52.499 52.037 -1.172 0.000 0.761 170 A CB -0.808 17.646 19.000 -0.909 0.000 1.012 170 A HN 1.409 nan 8.150 nan 0.000 0.500 171 E N 1.083 120.960 120.200 -0.539 0.000 2.957 171 E HA -0.233 4.115 4.350 -0.003 0.000 0.287 171 E C 1.168 177.563 176.600 -0.341 0.000 0.976 171 E CA 0.720 56.831 56.400 -0.482 0.000 0.907 171 E CB -2.084 27.348 29.700 -0.446 0.000 1.456 171 E HN 1.054 nan 8.360 nan 0.000 0.421 172 S N -0.480 115.036 115.700 -0.306 0.000 2.402 172 S HA -0.116 4.352 4.470 -0.003 0.000 0.229 172 S C 0.839 175.352 174.600 -0.145 0.000 1.021 172 S CA 0.689 58.769 58.200 -0.201 0.000 0.974 172 S CB 0.149 63.251 63.200 -0.163 0.000 0.800 172 S HN 0.190 nan 8.310 nan 0.000 0.484 173 E N 1.771 121.867 120.200 -0.174 0.000 2.313 173 E HA 0.266 4.614 4.350 -0.003 0.000 0.276 173 E C 0.557 177.079 176.600 -0.129 0.000 1.031 173 E CA -0.206 56.117 56.400 -0.127 0.000 0.857 173 E CB 0.844 30.460 29.700 -0.141 0.000 1.040 173 E HN 0.378 nan 8.360 nan 0.000 0.408 174 K N 1.984 122.352 120.400 -0.053 0.000 2.103 174 K HA -0.213 4.105 4.320 -0.003 0.000 0.207 174 K C 1.421 177.967 176.600 -0.090 0.000 1.048 174 K CA 1.455 57.709 56.287 -0.055 0.000 0.930 174 K CB 0.124 32.622 32.500 -0.004 0.000 0.716 174 K HN 0.321 nan 8.250 nan 0.000 0.444 175 E N -0.057 120.082 120.200 -0.102 0.000 2.051 175 E HA -0.164 4.184 4.350 -0.003 0.000 0.192 175 E C 2.169 178.675 176.600 -0.156 0.000 0.991 175 E CA 2.064 58.388 56.400 -0.126 0.000 0.799 175 E CB -0.512 29.095 29.700 -0.154 0.000 0.748 175 E HN 0.479 nan 8.360 nan 0.000 0.449 176 T N -1.002 113.399 114.554 -0.256 0.000 2.904 176 T HA -0.073 4.275 4.350 -0.003 0.000 0.267 176 T C 1.864 176.315 174.700 -0.415 0.000 1.059 176 T CA 1.233 63.076 62.100 -0.428 0.000 1.137 176 T CB -0.086 68.261 68.868 -0.868 0.000 0.879 176 T HN -0.070 nan 8.240 nan 0.000 0.467 177 K N 2.275 122.485 120.400 -0.316 0.000 2.097 177 K HA 0.279 4.597 4.320 -0.003 0.000 0.205 177 K C 2.365 178.888 176.600 -0.128 0.000 1.050 177 K CA 1.358 57.500 56.287 -0.242 0.000 0.938 177 K CB -1.040 31.349 32.500 -0.186 0.000 0.718 177 K HN 0.411 nan 8.250 nan 0.000 0.442 178 A N 0.867 123.638 122.820 -0.082 0.000 1.930 178 A HA -0.061 4.257 4.320 -0.003 0.000 0.217 178 A C 2.189 179.808 177.584 0.058 0.000 1.175 178 A CA 1.234 53.267 52.037 -0.007 0.000 0.627 178 A CB -0.566 18.428 19.000 -0.011 0.000 0.815 178 A HN 0.362 nan 8.150 nan 0.000 0.443 179 L N -0.645 120.609 121.223 0.053 0.000 2.044 179 L HA -0.125 4.213 4.340 -0.003 0.000 0.205 179 L C 2.881 179.822 176.870 0.118 0.000 1.075 179 L CA 1.749 56.676 54.840 0.145 0.000 0.747 179 L CB -0.834 41.372 42.059 0.245 0.000 0.903 179 L HN 0.429 nan 8.230 nan 0.000 0.435 180 A N -0.242 122.564 122.820 -0.023 0.000 1.908 180 A HA -0.257 4.061 4.320 -0.003 0.000 0.218 180 A C 1.842 179.480 177.584 0.090 0.000 1.181 180 A CA 1.980 53.900 52.037 -0.196 0.000 0.627 180 A CB -0.597 18.076 19.000 -0.545 0.000 0.818 180 A HN 0.463 nan 8.150 nan 0.000 0.445 181 D N -1.083 119.344 120.400 0.045 0.000 2.084 181 D HA -0.145 4.493 4.640 -0.003 0.000 0.194 181 D C 1.650 177.999 176.300 0.082 0.000 0.990 181 D CA 1.448 55.487 54.000 0.065 0.000 0.826 181 D CB -0.528 40.296 40.800 0.040 0.000 0.971 181 D HN 0.463 nan 8.370 nan 0.000 0.453 182 F N 1.418 121.371 119.950 0.004 0.000 2.069 182 F HA -0.183 4.342 4.527 -0.004 0.000 0.298 182 F C 2.244 178.025 175.800 -0.031 0.000 1.113 182 F CA 1.337 59.327 58.000 -0.017 0.000 1.214 182 F CB -0.377 38.612 39.000 -0.018 0.000 0.978 182 F HN -0.113 nan 8.300 nan 0.000 0.474 183 I N 0.215 120.798 120.570 0.021 0.000 2.163 183 I HA -0.319 3.849 4.170 -0.003 0.000 0.243 183 I C 2.587 178.661 176.117 -0.072 0.000 1.085 183 I CA 1.483 62.749 61.300 -0.057 0.000 1.347 183 I CB -0.535 37.550 38.000 0.140 0.000 1.044 183 I HN 0.113 nan 8.210 nan 0.000 0.408 184 R N 0.595 121.138 120.500 0.072 0.000 2.127 184 R HA -0.130 4.208 4.340 -0.003 0.000 0.238 184 R C 1.597 177.855 176.300 -0.070 0.000 1.134 184 R CA 1.126 57.248 56.100 0.036 0.000 0.975 184 R CB -0.320 30.055 30.300 0.126 0.000 0.865 184 R HN 0.423 nan 8.270 nan 0.000 0.447 185 N N 0.460 119.072 118.700 -0.147 0.000 2.461 185 N HA -0.004 4.734 4.740 -0.003 0.000 0.188 185 N C -0.467 174.891 175.510 -0.253 0.000 1.134 185 N CA 0.510 53.451 53.050 -0.182 0.000 0.878 185 N CB 0.270 38.654 38.487 -0.172 0.000 0.972 185 N HN 0.183 nan 8.380 nan 0.000 0.456 186 N N 0.096 118.603 118.700 -0.321 0.000 2.576 186 N HA 0.014 4.752 4.740 -0.003 0.000 0.269 186 N C 0.378 175.816 175.510 -0.121 0.000 1.058 186 N CA 0.088 52.982 53.050 -0.260 0.000 0.860 186 N CB 1.804 40.006 38.487 -0.476 0.000 1.249 186 N HN -0.031 nan 8.380 nan 0.000 0.525 187 S N 0.986 116.670 115.700 -0.026 0.000 2.408 187 S HA -0.368 4.100 4.470 -0.003 0.000 0.255 187 S C 1.533 176.150 174.600 0.028 0.000 1.360 187 S CA 2.413 60.611 58.200 -0.003 0.000 1.631 187 S CB -1.295 61.903 63.200 -0.005 0.000 2.214 187 S HN 0.664 nan 8.310 nan 0.000 0.732 188 S N 1.315 117.048 115.700 0.055 0.000 2.499 188 S HA 0.433 4.901 4.470 -0.003 0.000 0.225 188 S C 0.712 175.394 174.600 0.135 0.000 1.050 188 S CA 0.108 58.366 58.200 0.097 0.000 0.928 188 S CB -0.482 62.801 63.200 0.139 0.000 0.803 188 S HN 0.660 nan 8.310 nan 0.000 0.506 189 I N 3.164 123.830 120.570 0.160 0.000 2.578 189 I HA 0.119 4.287 4.170 -0.003 0.000 0.286 189 I C 1.040 177.258 176.117 0.169 0.000 1.126 189 I CA -0.312 61.119 61.300 0.218 0.000 1.380 189 I CB 0.660 38.811 38.000 0.251 0.000 1.408 189 I HN 0.134 nan 8.210 nan 0.000 0.532 190 K N 5.136 125.653 120.400 0.195 0.000 2.308 190 K HA 0.374 4.692 4.320 -0.003 0.000 0.197 190 K C 0.365 177.157 176.600 0.320 0.000 1.049 190 K CA 0.329 56.745 56.287 0.215 0.000 0.991 190 K CB 0.534 33.145 32.500 0.185 0.000 0.836 190 K HN 0.649 nan 8.250 nan 0.000 0.500 191 A N 0.532 123.548 122.820 0.327 0.000 2.539 191 A HA 0.592 4.910 4.320 -0.003 0.000 0.296 191 A C -1.991 175.863 177.584 0.450 0.000 1.073 191 A CA -0.623 51.656 52.037 0.403 0.000 0.700 191 A CB 1.234 20.461 19.000 0.378 0.000 1.296 191 A HN 0.148 nan 8.150 nan 0.000 0.405 192 Y N 1.851 122.349 120.300 0.330 0.000 2.338 192 Y HA 0.689 5.237 4.550 -0.003 0.000 0.333 192 Y C -1.512 174.613 175.900 0.375 0.000 0.968 192 Y CA -0.898 57.414 58.100 0.355 0.000 1.123 192 Y CB 1.341 39.955 38.460 0.257 0.000 1.165 192 Y HN 0.580 nan 8.280 nan 0.000 0.452 193 L N 6.234 127.341 121.223 -0.192 0.000 2.349 193 L HA 0.522 4.860 4.340 -0.003 0.000 0.278 193 L C -0.368 176.297 176.870 -0.342 0.000 0.996 193 L CA -0.795 53.984 54.840 -0.102 0.000 0.825 193 L CB 2.119 44.167 42.059 -0.019 0.000 1.243 193 L HN 0.617 nan 8.230 nan 0.000 0.412 194 T N 4.389 118.837 114.554 -0.177 0.000 2.809 194 T HA 0.561 4.909 4.350 -0.003 0.000 0.284 194 T C -0.389 174.414 174.700 0.172 0.000 0.992 194 T CA -0.502 61.551 62.100 -0.077 0.000 0.957 194 T CB 0.526 69.350 68.868 -0.073 0.000 0.942 194 T HN 0.239 nan 8.240 nan 0.000 0.439 195 I N 6.520 127.130 120.570 0.067 0.000 2.342 195 I HA 0.427 4.595 4.170 -0.003 0.000 0.291 195 I C 0.731 176.812 176.117 -0.059 0.000 1.010 195 I CA -0.397 60.962 61.300 0.098 0.000 1.308 195 I CB 0.459 38.500 38.000 0.068 0.000 1.400 195 I HN 0.704 nan 8.210 nan 0.000 0.488 196 H N 3.385 122.583 119.070 0.214 0.000 2.931 196 H HA 0.688 5.242 4.556 -0.003 0.000 0.331 196 H C -0.498 174.992 175.328 0.270 0.000 1.273 196 H CA -0.689 55.516 56.048 0.262 0.000 1.171 196 H CB 2.512 32.418 29.762 0.240 0.000 1.898 196 H HN 0.609 nan 8.280 nan 0.000 0.562 197 S N -0.009 115.951 115.700 0.435 0.000 2.550 197 S HA 0.528 4.996 4.470 -0.003 0.000 0.270 197 S C -1.548 173.272 174.600 0.366 0.000 1.145 197 S CA -0.872 57.549 58.200 0.370 0.000 0.852 197 S CB 1.824 65.267 63.200 0.405 0.000 1.119 197 S HN 0.636 nan 8.310 nan 0.000 0.465 198 Y N -0.895 119.409 120.300 0.008 0.000 2.686 198 Y HA 0.938 5.486 4.550 -0.003 0.000 0.330 198 Y C 0.802 176.632 175.900 -0.116 0.000 1.082 198 Y CA -0.740 57.318 58.100 -0.070 0.000 1.158 198 Y CB 1.171 39.522 38.460 -0.182 0.000 1.333 198 Y HN 0.792 nan 8.280 nan 0.000 0.519 199 S N -1.874 113.774 115.700 -0.087 0.000 4.147 199 S HA -0.130 4.338 4.470 -0.003 0.000 0.104 199 S C -0.646 173.796 174.600 -0.263 0.000 0.835 199 S CA 0.110 58.191 58.200 -0.198 0.000 1.039 199 S CB -0.891 62.133 63.200 -0.294 0.000 0.602 199 S HN 0.798 nan 8.310 nan 0.000 0.742 200 Q N 0.232 119.771 119.800 -0.436 0.000 2.430 200 Q HA -0.107 4.231 4.340 -0.003 0.000 0.333 200 Q C -0.818 174.550 176.000 -1.054 0.000 1.447 200 Q CA 1.129 56.255 55.803 -1.128 0.000 0.852 200 Q CB -1.230 27.055 28.738 -0.755 0.000 1.101 200 Q HN 0.659 nan 8.270 nan 0.000 0.345 201 M N 0.965 120.158 119.600 -0.677 0.000 2.569 201 M HA 0.621 5.099 4.480 -0.003 0.000 0.279 201 M C -0.892 175.406 176.300 -0.004 0.000 1.253 201 M CA -0.736 54.462 55.300 -0.170 0.000 0.867 201 M CB 2.232 34.734 32.600 -0.163 0.000 1.727 201 M HN 0.194 nan 8.290 nan 0.000 0.467 202 I N 3.099 123.666 120.570 -0.005 0.000 2.439 202 I HA 0.473 4.641 4.170 -0.003 0.000 0.283 202 I C -1.382 174.745 176.117 0.016 0.000 1.023 202 I CA -0.520 60.656 61.300 -0.206 0.000 1.100 202 I CB 1.387 39.124 38.000 -0.438 0.000 1.238 202 I HN 0.474 nan 8.210 nan 0.000 0.445 203 L N 7.133 128.375 121.223 0.032 0.000 2.334 203 L HA 0.605 4.943 4.340 -0.003 0.000 0.273 203 L C -0.786 176.171 176.870 0.146 0.000 1.013 203 L CA -0.787 54.049 54.840 -0.007 0.000 0.816 203 L CB 1.462 43.440 42.059 -0.135 0.000 1.278 203 L HN 0.443 nan 8.230 nan 0.000 0.431 204 Y N -0.048 120.244 120.300 -0.014 0.000 2.634 204 Y HA 0.795 5.343 4.550 -0.003 0.000 0.340 204 Y C -2.872 172.850 175.900 -0.297 0.000 1.058 204 Y CA -3.588 54.393 58.100 -0.198 0.000 1.081 204 Y CB 0.253 38.531 38.460 -0.303 0.000 1.295 204 Y HN 0.285 nan 8.280 nan 0.000 0.487 205 P HA 0.027 nan 4.420 nan 0.000 0.267 205 P C -1.385 175.581 177.300 -0.557 0.000 1.201 205 P CA 0.659 63.390 63.100 -0.616 0.000 0.775 205 P CB 0.226 31.190 31.700 -1.226 0.000 0.854 206 Y N -0.272 119.842 120.300 -0.310 0.000 2.528 206 Y HA 0.348 4.896 4.550 -0.003 0.000 0.335 206 Y C 1.606 177.304 175.900 -0.337 0.000 1.093 206 Y CA 0.151 58.031 58.100 -0.366 0.000 1.134 206 Y CB 1.616 39.739 38.460 -0.562 0.000 1.253 206 Y HN 0.245 nan 8.280 nan 0.000 0.478 207 S N -0.450 115.203 115.700 -0.079 0.000 2.564 207 S HA -0.061 4.407 4.470 -0.003 0.000 0.231 207 S C 1.298 175.846 174.600 -0.088 0.000 1.067 207 S CA -0.045 58.086 58.200 -0.115 0.000 0.908 207 S CB -0.079 63.076 63.200 -0.076 0.000 0.809 207 S HN 0.764 nan 8.310 nan 0.000 0.491 208 Y N 1.752 122.053 120.300 0.001 0.000 2.583 208 Y HA 0.450 4.998 4.550 -0.003 0.000 0.293 208 Y C 0.139 175.973 175.900 -0.111 0.000 1.157 208 Y CA 0.131 58.206 58.100 -0.041 0.000 1.315 208 Y CB -0.142 38.322 38.460 0.007 0.000 1.021 208 Y HN 0.032 nan 8.280 nan 0.000 0.536 209 D N -1.975 118.161 120.400 -0.440 0.000 2.654 209 D HA 0.154 4.792 4.640 -0.003 0.000 0.231 209 D C -0.673 175.448 176.300 -0.299 0.000 1.239 209 D CA -1.012 52.776 54.000 -0.353 0.000 0.790 209 D CB 0.416 40.957 40.800 -0.431 0.000 1.480 209 D HN -0.024 nan 8.370 nan 0.000 0.442 210 Y N 0.703 120.941 120.300 -0.104 0.000 2.583 210 Y HA 0.020 4.568 4.550 -0.003 0.000 0.293 210 Y C 1.127 176.994 175.900 -0.056 0.000 1.157 210 Y CA 0.168 58.227 58.100 -0.068 0.000 1.315 210 Y CB 0.204 38.638 38.460 -0.044 0.000 1.021 210 Y HN 0.169 nan 8.280 nan 0.000 0.536 211 K N 0.883 121.308 120.400 0.042 0.000 2.355 211 K HA 0.257 4.575 4.320 -0.003 0.000 0.270 211 K C -0.795 175.887 176.600 0.138 0.000 1.003 211 K CA -0.176 56.136 56.287 0.041 0.000 0.957 211 K CB 0.809 33.278 32.500 -0.052 0.000 0.939 211 K HN 0.107 nan 8.250 nan 0.000 0.482 212 L N 2.817 124.123 121.223 0.138 0.000 2.334 212 L HA 0.446 4.784 4.340 -0.003 0.000 0.275 212 L C -1.905 175.048 176.870 0.139 0.000 1.036 212 L CA -2.586 52.329 54.840 0.124 0.000 0.807 212 L CB 1.631 43.736 42.059 0.077 0.000 1.231 212 L HN 0.730 nan 8.230 nan 0.000 0.438 213 P HA 0.012 nan 4.420 nan 0.000 0.274 213 P C 0.182 177.501 177.300 0.031 0.000 1.231 213 P CA -0.312 62.718 63.100 -0.116 0.000 0.790 213 P CB 0.827 32.085 31.700 -0.737 0.000 0.951 214 E N 3.716 123.996 120.200 0.133 0.000 2.086 214 E HA -0.262 4.086 4.350 -0.003 0.000 0.200 214 E C 0.541 177.165 176.600 0.041 0.000 1.012 214 E CA 2.240 58.695 56.400 0.092 0.000 0.812 214 E CB -0.705 29.053 29.700 0.097 0.000 0.743 214 E HN 0.725 nan 8.360 nan 0.000 0.453 215 N N 0.137 118.851 118.700 0.023 0.000 2.320 215 N HA 0.011 4.749 4.740 -0.003 0.000 0.237 215 N C 0.986 176.438 175.510 -0.097 0.000 1.129 215 N CA 0.376 53.408 53.050 -0.031 0.000 0.854 215 N CB -0.347 38.108 38.487 -0.054 0.000 1.083 215 N HN 0.235 nan 8.380 nan 0.000 0.504 216 N N 1.073 119.722 118.700 -0.085 0.000 2.192 216 N HA -0.264 4.474 4.740 -0.003 0.000 0.188 216 N C 1.739 177.180 175.510 -0.116 0.000 1.013 216 N CA 1.444 54.429 53.050 -0.108 0.000 0.863 216 N CB -0.127 38.386 38.487 0.043 0.000 0.990 216 N HN 0.330 nan 8.380 nan 0.000 0.430 217 A N 0.441 123.234 122.820 -0.045 0.000 1.930 217 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 217 A C 2.213 179.764 177.584 -0.055 0.000 1.175 217 A CA 1.410 53.434 52.037 -0.021 0.000 0.627 217 A CB -0.792 18.215 19.000 0.012 0.000 0.815 217 A HN 0.553 nan 8.150 nan 0.000 0.443 218 E N -0.062 120.102 120.200 -0.060 0.000 2.072 218 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 218 E C 1.918 178.437 176.600 -0.135 0.000 0.985 218 E CA 0.963 57.336 56.400 -0.044 0.000 0.801 218 E CB -0.185 29.532 29.700 0.028 0.000 0.750 218 E HN 0.623 nan 8.360 nan 0.000 0.452 219 L N 1.250 122.317 121.223 -0.259 0.000 2.083 219 L HA -0.182 4.156 4.340 -0.003 0.000 0.209 219 L C 2.668 179.237 176.870 -0.501 0.000 1.083 219 L CA 0.988 55.559 54.840 -0.447 0.000 0.752 219 L CB -0.552 40.945 42.059 -0.937 0.000 0.899 219 L HN 0.283 nan 8.230 nan 0.000 0.433 220 N N 0.155 118.608 118.700 -0.412 0.000 2.216 220 N HA -0.170 4.568 4.740 -0.003 0.000 0.183 220 N C 1.524 177.002 175.510 -0.053 0.000 1.017 220 N CA 1.043 54.066 53.050 -0.044 0.000 0.861 220 N CB 0.057 38.632 38.487 0.147 0.000 0.986 220 N HN 0.349 nan 8.380 nan 0.000 0.428 221 N N 1.445 120.085 118.700 -0.100 0.000 2.188 221 N HA -0.087 4.651 4.740 -0.003 0.000 0.184 221 N C 1.880 177.256 175.510 -0.223 0.000 1.018 221 N CA 0.275 53.253 53.050 -0.119 0.000 0.858 221 N CB -0.397 38.053 38.487 -0.062 0.000 0.989 221 N HN 0.307 nan 8.380 nan 0.000 0.426 222 L N 0.790 121.856 121.223 -0.261 0.000 1.994 222 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 222 L C 2.196 178.842 176.870 -0.374 0.000 1.071 222 L CA 1.321 55.961 54.840 -0.332 0.000 0.745 222 L CB -0.423 41.468 42.059 -0.279 0.000 0.892 222 L HN 0.103 nan 8.230 nan 0.000 0.431 223 A N -0.173 122.449 122.820 -0.331 0.000 1.908 223 A HA -0.293 4.025 4.320 -0.003 0.000 0.218 223 A C 2.356 179.459 177.584 -0.801 0.000 1.181 223 A CA 2.118 53.877 52.037 -0.463 0.000 0.627 223 A CB -0.574 18.394 19.000 -0.053 0.000 0.818 223 A HN 0.442 nan 8.150 nan 0.000 0.445 224 K N -0.275 119.541 120.400 -0.973 0.000 2.032 224 K HA -0.131 4.187 4.320 -0.003 0.000 0.209 224 K C 2.152 178.379 176.600 -0.622 0.000 1.048 224 K CA 1.412 57.063 56.287 -1.061 0.000 0.927 224 K CB -0.365 31.799 32.500 -0.560 0.000 0.712 224 K HN 0.357 nan 8.250 nan 0.000 0.441 225 A N 1.000 123.490 122.820 -0.549 0.000 1.898 225 A HA -0.058 4.260 4.320 -0.003 0.000 0.216 225 A C 2.327 179.372 177.584 -0.897 0.000 1.181 225 A CA 1.782 53.425 52.037 -0.658 0.000 0.620 225 A CB -0.714 17.893 19.000 -0.655 0.000 0.819 225 A HN 0.507 nan 8.150 nan 0.000 0.442 226 A N -0.012 122.325 122.820 -0.805 0.000 1.902 226 A HA -0.016 4.302 4.320 -0.003 0.000 0.217 226 A C 2.332 179.648 177.584 -0.446 0.000 1.181 226 A CA 2.173 53.854 52.037 -0.593 0.000 0.623 226 A CB -1.237 17.522 19.000 -0.401 0.000 0.818 226 A HN 1.202 nan 8.150 nan 0.000 0.443 227 V N -1.578 118.067 119.914 -0.447 0.000 2.667 227 V HA -0.139 3.979 4.120 -0.003 0.000 0.252 227 V C 2.085 178.024 176.094 -0.259 0.000 1.065 227 V CA 2.433 64.525 62.300 -0.346 0.000 1.083 227 V CB -0.749 30.961 31.823 -0.188 0.000 0.692 227 V HN 0.556 nan 8.190 nan 0.000 0.468 228 K N 0.342 120.570 120.400 -0.287 0.000 2.097 228 K HA -0.218 4.100 4.320 -0.003 0.000 0.205 228 K C 2.236 178.723 176.600 -0.188 0.000 1.050 228 K CA 1.788 57.952 56.287 -0.204 0.000 0.938 228 K CB -0.085 32.286 32.500 -0.215 0.000 0.718 228 K HN 0.541 nan 8.250 nan 0.000 0.442 229 E N 1.150 121.198 120.200 -0.253 0.000 2.106 229 E HA -0.149 4.199 4.350 -0.003 0.000 0.192 229 E C 1.907 178.431 176.600 -0.127 0.000 0.984 229 E CA 0.809 57.109 56.400 -0.165 0.000 0.806 229 E CB -0.191 29.411 29.700 -0.164 0.000 0.750 229 E HN 0.365 nan 8.360 nan 0.000 0.458 230 L N -0.354 120.763 121.223 -0.178 0.000 2.083 230 L HA -0.078 4.260 4.340 -0.003 0.000 0.209 230 L C 2.159 178.958 176.870 -0.119 0.000 1.083 230 L CA 1.597 56.333 54.840 -0.175 0.000 0.752 230 L CB -0.354 41.498 42.059 -0.345 0.000 0.899 230 L HN 0.226 nan 8.230 nan 0.000 0.433 231 A N -0.592 122.166 122.820 -0.103 0.000 2.070 231 A HA -0.202 4.116 4.320 -0.003 0.000 0.220 231 A C 2.315 179.873 177.584 -0.044 0.000 1.159 231 A CA 1.775 53.789 52.037 -0.039 0.000 0.656 231 A CB -1.145 17.843 19.000 -0.021 0.000 0.800 231 A HN 0.652 nan 8.150 nan 0.000 0.453 232 T N -2.146 112.365 114.554 -0.071 0.000 2.803 232 T HA -0.162 4.186 4.350 -0.003 0.000 0.269 232 T C 1.661 176.285 174.700 -0.127 0.000 1.052 232 T CA 1.605 63.659 62.100 -0.076 0.000 1.136 232 T CB -0.346 68.482 68.868 -0.066 0.000 0.864 232 T HN 0.155 nan 8.240 nan 0.000 0.467 233 L N -0.501 120.597 121.223 -0.209 0.000 2.049 233 L HA 0.245 4.583 4.340 -0.003 0.000 0.203 233 L C 1.365 177.859 176.870 -0.627 0.000 1.074 233 L CA 1.513 56.063 54.840 -0.483 0.000 0.749 233 L CB -0.378 41.306 42.059 -0.625 0.000 0.907 233 L HN 0.367 nan 8.230 nan 0.000 0.439 234 Y N -1.683 118.627 120.300 0.016 0.000 2.610 234 Y HA 0.484 5.032 4.550 -0.003 0.000 0.254 234 Y C 1.472 177.387 175.900 0.025 0.000 1.110 234 Y CA -0.150 57.963 58.100 0.021 0.000 1.238 234 Y CB 0.192 38.666 38.460 0.024 0.000 1.322 234 Y HN 0.120 nan 8.280 nan 0.000 0.547 235 G N 0.515 109.386 108.800 0.119 0.000 2.159 235 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.256 235 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.256 235 G C 0.221 175.187 174.900 0.109 0.000 0.977 235 G CA 0.350 45.504 45.100 0.091 0.000 0.652 235 G HN 0.231 nan 8.290 nan 0.000 0.531 236 T N 1.602 116.245 114.554 0.148 0.000 2.871 236 T HA 0.347 4.695 4.350 -0.003 0.000 0.296 236 T C 0.614 175.433 174.700 0.199 0.000 0.998 236 T CA 0.551 62.760 62.100 0.182 0.000 1.162 236 T CB 0.722 69.735 68.868 0.242 0.000 0.947 236 T HN 0.403 nan 8.240 nan 0.000 0.536 237 K N 3.112 123.626 120.400 0.190 0.000 2.248 237 K HA 0.379 4.697 4.320 -0.003 0.000 0.281 237 K C -0.990 175.769 176.600 0.265 0.000 1.054 237 K CA -0.483 55.915 56.287 0.185 0.000 0.903 237 K CB 0.772 33.331 32.500 0.098 0.000 1.077 237 K HN 0.480 nan 8.250 nan 0.000 0.474 238 Y N 0.537 120.851 120.300 0.022 0.000 2.509 238 Y HA 0.273 4.821 4.550 -0.003 0.000 0.341 238 Y C 0.663 176.600 175.900 0.061 0.000 1.038 238 Y CA -0.754 57.358 58.100 0.020 0.000 1.089 238 Y CB 2.100 40.555 38.460 -0.008 0.000 1.241 238 Y HN 0.625 nan 8.280 nan 0.000 0.468 239 T N -0.411 114.241 114.554 0.163 0.000 2.940 239 T HA 0.811 5.159 4.350 -0.003 0.000 0.288 239 T C -1.372 173.420 174.700 0.152 0.000 1.045 239 T CA -0.698 61.451 62.100 0.081 0.000 1.018 239 T CB 1.939 70.759 68.868 -0.081 0.000 1.151 239 T HN 0.539 nan 8.240 nan 0.000 0.529 240 Y N -2.359 117.926 120.300 -0.026 0.000 2.638 240 Y HA 0.849 5.397 4.550 -0.003 0.000 0.335 240 Y C -0.275 175.604 175.900 -0.034 0.000 1.155 240 Y CA -0.937 57.150 58.100 -0.021 0.000 1.046 240 Y CB 1.127 39.601 38.460 0.023 0.000 1.303 240 Y HN 1.267 nan 8.280 nan 0.000 0.460 241 G N 0.116 108.893 108.800 -0.038 0.000 2.341 241 G HA2 0.425 4.383 3.960 -0.003 0.000 0.293 241 G HA3 0.425 4.383 3.960 -0.003 0.000 0.293 241 G C -3.651 170.738 174.900 -0.851 0.000 1.298 241 G CA -1.237 43.679 45.100 -0.306 0.000 0.868 241 G HN 0.488 nan 8.290 nan 0.000 0.540 242 P HA 0.271 nan 4.420 nan 0.000 0.275 242 P C 1.209 178.235 177.300 -0.456 0.000 1.227 242 P CA 0.594 63.202 63.100 -0.821 0.000 0.781 242 P CB 1.107 32.555 31.700 -0.420 0.000 0.906 243 G N 2.624 111.190 108.800 -0.389 0.000 2.491 243 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.218 243 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.218 243 G C 1.540 176.283 174.900 -0.262 0.000 1.180 243 G CA 1.085 46.006 45.100 -0.299 0.000 0.774 243 G HN 0.547 nan 8.290 nan 0.000 0.562 244 A N 0.450 123.128 122.820 -0.237 0.000 1.892 244 A HA -0.136 4.182 4.320 -0.003 0.000 0.218 244 A C 2.654 180.188 177.584 -0.084 0.000 1.188 244 A CA 3.387 55.260 52.037 -0.274 0.000 0.631 244 A CB -1.159 17.565 19.000 -0.460 0.000 0.822 244 A HN 0.681 nan 8.150 nan 0.000 0.447 245 T N -4.698 109.871 114.554 0.025 0.000 3.035 245 T HA 0.002 4.350 4.350 -0.003 0.000 0.259 245 T C 1.711 176.398 174.700 -0.022 0.000 1.078 245 T CA 1.605 63.770 62.100 0.107 0.000 1.132 245 T CB -0.454 68.465 68.868 0.085 0.000 0.900 245 T HN 0.309 nan 8.240 nan 0.000 0.480 246 T N 2.014 116.495 114.554 -0.121 0.000 2.851 246 T HA 0.219 4.567 4.350 -0.003 0.000 0.262 246 T C 1.523 176.130 174.700 -0.156 0.000 1.043 246 T CA 0.643 62.649 62.100 -0.156 0.000 1.140 246 T CB -0.016 68.721 68.868 -0.219 0.000 0.872 246 T HN 0.236 nan 8.240 nan 0.000 0.446 247 I N -0.590 119.848 120.570 -0.220 0.000 4.728 247 I HA 0.343 4.511 4.170 -0.003 0.000 0.233 247 I C -0.006 176.002 176.117 -0.181 0.000 1.004 247 I CA 0.289 61.390 61.300 -0.333 0.000 1.677 247 I CB -0.558 37.065 38.000 -0.629 0.000 1.509 247 I HN 0.302 nan 8.210 nan 0.000 0.463 248 Y N -2.100 118.144 120.300 -0.095 0.000 2.765 248 Y HA 0.519 5.067 4.550 -0.003 0.000 0.350 248 Y C -3.236 172.570 175.900 -0.157 0.000 1.196 248 Y CA -2.766 55.276 58.100 -0.096 0.000 1.119 248 Y CB -0.548 37.873 38.460 -0.065 0.000 1.368 248 Y HN -0.063 nan 8.280 nan 0.000 0.463 249 P HA 0.479 nan 4.420 nan 0.000 0.267 249 P C -0.944 176.415 177.300 0.098 0.000 1.209 249 P CA 0.626 63.665 63.100 -0.103 0.000 0.763 249 P CB 0.673 32.232 31.700 -0.235 0.000 0.816 250 A N 2.869 125.724 122.820 0.058 0.000 2.456 250 A HA 0.682 5.000 4.320 -0.003 0.000 0.288 250 A C -0.546 177.100 177.584 0.104 0.000 1.042 250 A CA -0.529 51.573 52.037 0.108 0.000 0.738 250 A CB 1.173 20.261 19.000 0.147 0.000 1.266 250 A HN 0.500 nan 8.150 nan 0.000 0.407 251 A N 0.949 123.824 122.820 0.091 0.000 2.257 251 A HA 0.746 5.064 4.320 -0.003 0.000 0.289 251 A C 1.365 179.025 177.584 0.126 0.000 1.095 251 A CA 0.283 52.395 52.037 0.125 0.000 0.836 251 A CB 0.026 19.038 19.000 0.021 0.000 1.111 251 A HN 2.799 nan 8.150 nan 0.000 0.497 252 G N -0.699 108.210 108.800 0.182 0.000 2.198 252 G HA2 0.073 4.031 3.960 -0.003 0.000 0.260 252 G HA3 0.073 4.031 3.960 -0.003 0.000 0.260 252 G C 0.680 175.802 174.900 0.370 0.000 1.025 252 G CA 0.718 45.992 45.100 0.290 0.000 0.769 252 G HN 1.761 nan 8.290 nan 0.000 0.507 253 G N -0.639 108.336 108.800 0.292 0.000 2.448 253 G HA2 0.618 4.576 3.960 -0.003 0.000 0.285 253 G HA3 0.618 4.576 3.960 -0.003 0.000 0.285 253 G C 1.152 176.097 174.900 0.075 0.000 1.176 253 G CA 0.781 45.997 45.100 0.194 0.000 0.852 253 G HN 1.204 nan 8.290 nan 0.000 0.530 254 S N 0.134 115.677 115.700 -0.261 0.000 2.428 254 S HA -0.134 4.334 4.470 -0.003 0.000 0.230 254 S C 1.719 176.195 174.600 -0.207 0.000 1.014 254 S CA 1.524 59.334 58.200 -0.650 0.000 0.957 254 S CB -0.161 62.484 63.200 -0.925 0.000 0.784 254 S HN 0.674 nan 8.310 nan 0.000 0.499 255 D N 2.103 122.521 120.400 0.031 0.000 2.117 255 D HA -0.158 4.480 4.640 -0.003 0.000 0.197 255 D C 1.178 177.546 176.300 0.113 0.000 0.987 255 D CA 1.436 55.535 54.000 0.165 0.000 0.829 255 D CB -0.854 40.047 40.800 0.169 0.000 0.961 255 D HN 0.293 nan 8.370 nan 0.000 0.460 256 D N -0.310 120.192 120.400 0.170 0.000 2.117 256 D HA -0.095 4.543 4.640 -0.003 0.000 0.198 256 D C 1.722 178.243 176.300 0.368 0.000 0.982 256 D CA 0.637 54.832 54.000 0.324 0.000 0.828 256 D CB -0.724 40.414 40.800 0.564 0.000 0.967 256 D HN 0.378 nan 8.370 nan 0.000 0.464 257 W N 2.166 123.536 121.300 0.118 0.000 2.333 257 W HA -0.183 4.475 4.660 -0.003 0.000 0.316 257 W C 2.438 178.947 176.519 -0.017 0.000 1.215 257 W CA 2.593 59.979 57.345 0.068 0.000 1.278 257 W CB -0.510 28.980 29.460 0.050 0.000 1.154 257 W HN -0.034 nan 8.180 nan 0.000 0.486 258 A N -0.651 122.072 122.820 -0.162 0.000 1.917 258 A HA -0.304 4.014 4.320 -0.003 0.000 0.219 258 A C 1.915 179.310 177.584 -0.316 0.000 1.182 258 A CA 1.921 53.694 52.037 -0.441 0.000 0.633 258 A CB -1.666 17.015 19.000 -0.531 0.000 0.819 258 A HN 0.620 nan 8.150 nan 0.000 0.448 259 Y N 0.866 121.037 120.300 -0.216 0.000 2.181 259 Y HA -0.177 4.371 4.550 -0.003 0.000 0.288 259 Y C 1.490 177.297 175.900 -0.156 0.000 1.146 259 Y CA 2.011 60.008 58.100 -0.171 0.000 1.164 259 Y CB -0.086 38.270 38.460 -0.172 0.000 0.982 259 Y HN 0.326 nan 8.280 nan 0.000 0.515 260 D N -0.400 119.966 120.400 -0.057 0.000 2.371 260 D HA -0.103 4.535 4.640 -0.003 0.000 0.221 260 D C 1.498 177.604 176.300 -0.323 0.000 0.986 260 D CA 0.634 54.575 54.000 -0.099 0.000 0.899 260 D CB -0.029 40.824 40.800 0.090 0.000 0.902 260 D HN 0.476 nan 8.370 nan 0.000 0.530 261 Q N -0.773 118.724 119.800 -0.505 0.000 2.392 261 Q HA 0.171 4.509 4.340 -0.003 0.000 0.203 261 Q C 1.284 177.066 176.000 -0.362 0.000 0.917 261 Q CA 0.513 56.006 55.803 -0.517 0.000 0.939 261 Q CB 1.120 29.402 28.738 -0.759 0.000 1.063 261 Q HN 0.343 nan 8.270 nan 0.000 0.516 262 G N 0.998 109.565 108.800 -0.389 0.000 2.184 262 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.206 262 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.206 262 G C 0.156 174.856 174.900 -0.333 0.000 0.995 262 G CA -0.392 44.499 45.100 -0.348 0.000 0.651 262 G HN 0.293 nan 8.290 nan 0.000 0.511 263 I N 2.049 122.427 120.570 -0.319 0.000 2.311 263 I HA 0.182 4.350 4.170 -0.003 0.000 0.297 263 I C 1.647 177.625 176.117 -0.231 0.000 1.131 263 I CA -0.597 60.603 61.300 -0.168 0.000 1.289 263 I CB 0.938 38.911 38.000 -0.046 0.000 1.446 263 I HN -0.109 nan 8.210 nan 0.000 0.524 264 K N 4.524 124.745 120.400 -0.298 0.000 2.209 264 K HA -0.086 4.232 4.320 -0.003 0.000 0.204 264 K C -0.209 176.146 176.600 -0.408 0.000 1.048 264 K CA 1.234 57.269 56.287 -0.420 0.000 0.940 264 K CB -0.161 31.993 32.500 -0.577 0.000 0.729 264 K HN 0.415 nan 8.250 nan 0.000 0.451 265 Y N 0.067 120.414 120.300 0.078 0.000 2.491 265 Y HA 0.269 4.817 4.550 -0.003 0.000 0.334 265 Y C -0.040 175.866 175.900 0.009 0.000 0.969 265 Y CA -0.652 57.459 58.100 0.019 0.000 1.241 265 Y CB 1.520 40.100 38.460 0.200 0.000 1.105 265 Y HN -0.270 nan 8.280 nan 0.000 0.503 266 S N 4.643 120.242 115.700 -0.168 0.000 2.647 266 S HA 0.792 5.260 4.470 -0.003 0.000 0.300 266 S C -1.415 173.032 174.600 -0.255 0.000 1.129 266 S CA -0.439 57.776 58.200 0.024 0.000 1.029 266 S CB 0.119 63.414 63.200 0.158 0.000 1.007 266 S HN 0.372 nan 8.310 nan 0.000 0.484 267 F N 1.634 121.768 119.950 0.307 0.000 2.578 267 F HA 0.445 4.970 4.527 -0.003 0.000 0.311 267 F C 0.373 176.336 175.800 0.272 0.000 1.094 267 F CA -0.679 57.478 58.000 0.262 0.000 0.923 267 F CB 2.418 41.603 39.000 0.308 0.000 1.230 267 F HN 0.260 nan 8.300 nan 0.000 0.450 268 T N 3.336 118.113 114.554 0.372 0.000 2.758 268 T HA 0.480 4.828 4.350 -0.003 0.000 0.285 268 T C -0.924 173.941 174.700 0.274 0.000 0.981 268 T CA -0.302 61.962 62.100 0.273 0.000 0.965 268 T CB 0.087 68.978 68.868 0.038 0.000 0.927 268 T HN 0.155 nan 8.240 nan 0.000 0.448 269 F N 2.503 122.555 119.950 0.169 0.000 2.408 269 F HA 0.366 4.891 4.527 -0.003 0.000 0.344 269 F C 0.965 176.864 175.800 0.166 0.000 1.112 269 F CA -0.934 57.160 58.000 0.156 0.000 1.096 269 F CB 1.186 40.244 39.000 0.097 0.000 1.129 269 F HN 0.338 nan 8.300 nan 0.000 0.486 270 E N 5.162 125.494 120.200 0.220 0.000 2.102 270 E HA 0.310 4.658 4.350 -0.003 0.000 0.263 270 E C -0.207 176.442 176.600 0.081 0.000 0.894 270 E CA -0.270 56.201 56.400 0.119 0.000 0.746 270 E CB 1.442 31.109 29.700 -0.055 0.000 1.129 270 E HN 0.548 nan 8.360 nan 0.000 0.416 271 L N 1.672 123.010 121.223 0.191 0.000 2.505 271 L HA 0.328 4.666 4.340 -0.003 0.000 0.226 271 L C 1.328 178.267 176.870 0.115 0.000 1.211 271 L CA -0.597 54.364 54.840 0.202 0.000 0.828 271 L CB 0.222 42.412 42.059 0.219 0.000 1.331 271 L HN 0.263 nan 8.230 nan 0.000 0.513 272 R N 0.448 121.036 120.500 0.146 0.000 2.756 272 R HA -0.008 4.330 4.340 -0.003 0.000 0.264 272 R C -0.654 175.730 176.300 0.139 0.000 1.026 272 R CA -0.131 56.037 56.100 0.113 0.000 1.121 272 R CB 0.179 30.550 30.300 0.118 0.000 0.999 272 R HN 0.629 nan 8.270 nan 0.000 0.449 273 D N 0.699 121.147 120.400 0.080 0.000 2.535 273 D HA 0.135 4.773 4.640 -0.003 0.000 0.240 273 D C 0.279 176.639 176.300 0.101 0.000 1.200 273 D CA -0.377 53.654 54.000 0.052 0.000 1.088 273 D CB 0.292 41.112 40.800 0.033 0.000 1.197 273 D HN 0.090 nan 8.370 nan 0.000 0.620 274 K N -1.449 118.976 120.400 0.042 0.000 2.358 274 K HA 0.351 4.669 4.320 -0.003 0.000 0.197 274 K C 0.749 177.412 176.600 0.104 0.000 1.025 274 K CA 0.558 56.895 56.287 0.083 0.000 1.104 274 K CB 1.252 33.756 32.500 0.007 0.000 0.855 274 K HN 0.744 nan 8.250 nan 0.000 0.531 275 G N 1.171 109.898 108.800 -0.121 0.000 2.672 275 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.197 275 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.197 275 G C 1.052 175.755 174.900 -0.328 0.000 0.995 275 G CA 0.135 45.081 45.100 -0.258 0.000 0.754 275 G HN 0.247 nan 8.290 nan 0.000 0.505 276 R N -0.427 119.888 120.500 -0.308 0.000 2.081 276 R HA 0.060 4.398 4.340 -0.003 0.000 0.235 276 R C 1.829 177.729 176.300 -0.667 0.000 1.131 276 R CA 2.194 58.024 56.100 -0.450 0.000 0.960 276 R CB -0.215 29.809 30.300 -0.460 0.000 0.856 276 R HN 0.515 nan 8.270 nan 0.000 0.436 277 Y N -1.337 118.810 120.300 -0.254 0.000 2.467 277 Y HA 0.317 4.865 4.550 -0.003 0.000 0.259 277 Y C 1.509 177.156 175.900 -0.421 0.000 1.084 277 Y CA 0.064 58.014 58.100 -0.249 0.000 1.275 277 Y CB 0.865 39.227 38.460 -0.163 0.000 1.208 277 Y HN 0.366 nan 8.280 nan 0.000 0.511 278 G N 1.381 109.786 108.800 -0.658 0.000 2.622 278 G HA2 -0.406 3.552 3.960 -0.003 0.000 0.307 278 G HA3 -0.406 3.552 3.960 -0.003 0.000 0.307 278 G C 0.676 175.051 174.900 -0.875 0.000 1.226 278 G CA 0.916 45.086 45.100 -1.549 0.000 0.997 278 G HN 0.213 nan 8.290 nan 0.000 0.551 279 F N 0.797 120.593 119.950 -0.256 0.000 2.325 279 F HA 0.231 4.756 4.527 -0.003 0.000 0.299 279 F C 2.158 177.858 175.800 -0.167 0.000 1.090 279 F CA 0.873 58.845 58.000 -0.046 0.000 1.392 279 F CB 0.005 39.000 39.000 -0.009 0.000 1.053 279 F HN 0.162 nan 8.300 nan 0.000 0.521 280 I N 1.910 122.451 120.570 -0.048 0.000 3.184 280 I HA 0.096 4.264 4.170 -0.003 0.000 0.311 280 I C -0.035 176.058 176.117 -0.041 0.000 1.243 280 I CA -0.440 60.790 61.300 -0.118 0.000 1.393 280 I CB -1.392 36.542 38.000 -0.110 0.000 1.471 280 I HN -0.057 nan 8.210 nan 0.000 0.540 281 L N 5.167 126.392 121.223 0.003 0.000 2.462 281 L HA 0.270 4.608 4.340 -0.003 0.000 0.272 281 L C -2.071 174.838 176.870 0.064 0.000 1.166 281 L CA -0.793 54.070 54.840 0.037 0.000 0.880 281 L CB 0.104 42.253 42.059 0.150 0.000 1.142 281 L HN 0.087 nan 8.230 nan 0.000 0.473 282 P HA 0.033 nan 4.420 nan 0.000 0.266 282 P C 0.050 177.358 177.300 0.015 0.000 1.195 282 P CA -0.005 63.015 63.100 -0.132 0.000 0.768 282 P CB 0.479 31.951 31.700 -0.380 0.000 0.838 283 E N 0.932 121.148 120.200 0.027 0.000 2.267 283 E HA -0.171 4.177 4.350 -0.003 0.000 0.197 283 E C 1.644 178.168 176.600 -0.128 0.000 0.998 283 E CA 1.493 57.795 56.400 -0.162 0.000 0.830 283 E CB -0.207 29.407 29.700 -0.142 0.000 0.751 283 E HN 0.535 nan 8.360 nan 0.000 0.491 284 S N 0.525 116.168 115.700 -0.096 0.000 2.469 284 S HA -0.180 4.288 4.470 -0.003 0.000 0.238 284 S C 1.713 176.251 174.600 -0.104 0.000 0.998 284 S CA 0.852 58.998 58.200 -0.090 0.000 0.957 284 S CB -0.037 63.109 63.200 -0.090 0.000 0.764 284 S HN 0.259 nan 8.310 nan 0.000 0.514 285 Q N -0.143 119.594 119.800 -0.107 0.000 2.282 285 Q HA 0.368 4.706 4.340 -0.003 0.000 0.206 285 Q C 1.593 177.534 176.000 -0.098 0.000 0.878 285 Q CA -0.109 55.633 55.803 -0.102 0.000 0.944 285 Q CB -0.075 28.619 28.738 -0.073 0.000 1.100 285 Q HN 0.588 nan 8.270 nan 0.000 0.509 286 I N 1.402 121.905 120.570 -0.112 0.000 2.127 286 I HA -0.383 3.785 4.170 -0.003 0.000 0.241 286 I C 2.579 178.526 176.117 -0.284 0.000 1.075 286 I CA 1.781 63.000 61.300 -0.135 0.000 1.334 286 I CB -0.225 37.674 38.000 -0.168 0.000 1.040 286 I HN 0.281 nan 8.210 nan 0.000 0.405 287 Q N 1.796 121.417 119.800 -0.299 0.000 2.050 287 Q HA -0.156 4.182 4.340 -0.003 0.000 0.202 287 Q C 2.108 177.870 176.000 -0.397 0.000 0.980 287 Q CA 2.151 57.628 55.803 -0.542 0.000 0.840 287 Q CB -0.942 27.724 28.738 -0.119 0.000 0.898 287 Q HN 0.413 nan 8.270 nan 0.000 0.424 288 A N 0.554 123.238 122.820 -0.226 0.000 1.908 288 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 288 A C 2.358 179.916 177.584 -0.043 0.000 1.181 288 A CA 2.050 53.977 52.037 -0.183 0.000 0.627 288 A CB -1.289 17.397 19.000 -0.524 0.000 0.818 288 A HN 0.544 nan 8.150 nan 0.000 0.445 289 T N -0.678 113.816 114.554 -0.099 0.000 2.674 289 T HA -0.191 4.157 4.350 -0.003 0.000 0.265 289 T C 1.935 176.601 174.700 -0.056 0.000 1.039 289 T CA 1.653 63.742 62.100 -0.018 0.000 1.150 289 T CB -0.722 68.158 68.868 0.020 0.000 0.864 289 T HN 0.576 nan 8.240 nan 0.000 0.427 290 C N 1.602 120.772 119.300 -0.217 0.000 2.425 290 C HA -0.016 4.442 4.460 -0.003 0.000 0.277 290 C C 2.813 177.706 174.990 -0.162 0.000 1.280 290 C CA 0.246 59.139 59.018 -0.208 0.000 1.744 290 C CB -0.984 26.217 27.740 -0.898 0.000 1.989 290 C HN 0.585 nan 8.230 nan 0.000 0.491 291 E N 1.139 121.192 120.200 -0.246 0.000 2.028 291 E HA -0.214 4.134 4.350 -0.003 0.000 0.191 291 E C 2.217 178.885 176.600 0.114 0.000 0.988 291 E CA 1.579 58.016 56.400 0.062 0.000 0.799 291 E CB -0.457 29.330 29.700 0.145 0.000 0.755 291 E HN 0.820 nan 8.360 nan 0.000 0.447 292 E N 0.749 121.016 120.200 0.111 0.000 2.110 292 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 292 E C 1.934 178.539 176.600 0.008 0.000 0.988 292 E CA 1.530 57.966 56.400 0.060 0.000 0.804 292 E CB -0.445 29.329 29.700 0.123 0.000 0.745 292 E HN -0.002 nan 8.360 nan 0.000 0.458 293 T N 1.065 115.609 114.554 -0.016 0.000 2.833 293 T HA -0.103 4.245 4.350 -0.003 0.000 0.269 293 T C 1.790 176.491 174.700 0.002 0.000 1.054 293 T CA 1.389 63.401 62.100 -0.146 0.000 1.135 293 T CB -0.095 68.469 68.868 -0.507 0.000 0.869 293 T HN 0.132 nan 8.240 nan 0.000 0.466 294 M N 0.906 120.660 119.600 0.256 0.000 2.108 294 M HA 0.007 4.485 4.480 -0.003 0.000 0.261 294 M C 2.232 178.677 176.300 0.241 0.000 1.066 294 M CA 1.325 56.859 55.300 0.390 0.000 1.107 294 M CB -1.303 31.532 32.600 0.391 0.000 1.356 294 M HN 0.298 nan 8.290 nan 0.000 0.406 295 L N -0.679 120.633 121.223 0.148 0.000 2.042 295 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 295 L C 2.691 179.636 176.870 0.127 0.000 1.076 295 L CA 1.374 56.283 54.840 0.116 0.000 0.749 295 L CB -1.111 40.975 42.059 0.045 0.000 0.893 295 L HN 0.266 nan 8.230 nan 0.000 0.432 296 A N 0.289 123.152 122.820 0.072 0.000 1.873 296 A HA -0.155 4.163 4.320 -0.003 0.000 0.215 296 A C 2.183 179.867 177.584 0.167 0.000 1.186 296 A CA 1.237 53.327 52.037 0.087 0.000 0.616 296 A CB -0.458 18.582 19.000 0.066 0.000 0.823 296 A HN 0.243 nan 8.150 nan 0.000 0.442 297 I N 0.252 120.894 120.570 0.120 0.000 2.163 297 I HA -0.244 3.924 4.170 -0.003 0.000 0.243 297 I C 2.241 178.464 176.117 0.177 0.000 1.085 297 I CA 1.759 63.121 61.300 0.102 0.000 1.347 297 I CB -1.264 36.821 38.000 0.141 0.000 1.044 297 I HN 0.377 nan 8.210 nan 0.000 0.408 298 K N -0.438 120.106 120.400 0.240 0.000 2.097 298 K HA -0.223 4.095 4.320 -0.003 0.000 0.206 298 K C 2.236 178.944 176.600 0.179 0.000 1.049 298 K CA 1.307 57.759 56.287 0.276 0.000 0.933 298 K CB -0.391 32.348 32.500 0.398 0.000 0.717 298 K HN 0.254 nan 8.250 nan 0.000 0.442 299 Y N 1.457 121.810 120.300 0.089 0.000 2.145 299 Y HA -0.278 4.270 4.550 -0.003 0.000 0.286 299 Y C 2.034 177.961 175.900 0.046 0.000 1.145 299 Y CA 1.272 59.401 58.100 0.049 0.000 1.148 299 Y CB -0.167 38.287 38.460 -0.011 0.000 0.981 299 Y HN -0.250 nan 8.280 nan 0.000 0.507 300 V N -0.423 119.607 119.914 0.193 0.000 2.343 300 V HA -0.327 3.791 4.120 -0.003 0.000 0.247 300 V C 2.239 178.343 176.094 0.017 0.000 1.051 300 V CA 2.387 64.758 62.300 0.118 0.000 1.036 300 V CB -1.100 30.791 31.823 0.113 0.000 0.654 300 V HN 0.496 nan 8.190 nan 0.000 0.451 301 T N 0.130 114.642 114.554 -0.070 0.000 2.708 301 T HA -0.221 4.127 4.350 -0.003 0.000 0.266 301 T C 1.841 176.334 174.700 -0.345 0.000 1.037 301 T CA 2.002 63.935 62.100 -0.278 0.000 1.146 301 T CB -0.451 68.095 68.868 -0.535 0.000 0.865 301 T HN 0.545 nan 8.240 nan 0.000 0.435 302 N N 0.093 118.647 118.700 -0.243 0.000 2.120 302 N HA -0.134 4.604 4.740 -0.003 0.000 0.188 302 N C 1.640 177.132 175.510 -0.029 0.000 1.024 302 N CA 1.180 54.255 53.050 0.041 0.000 0.852 302 N CB -0.362 38.211 38.487 0.143 0.000 1.003 302 N HN 0.481 nan 8.380 nan 0.000 0.424 303 Y N 0.442 120.617 120.300 -0.208 0.000 2.097 303 Y HA -0.209 4.339 4.550 -0.003 0.000 0.282 303 Y C 2.141 178.014 175.900 -0.045 0.000 1.152 303 Y CA 1.779 59.814 58.100 -0.108 0.000 1.136 303 Y CB -0.555 37.812 38.460 -0.154 0.000 0.975 303 Y HN -0.057 nan 8.280 nan 0.000 0.498 304 V N 0.560 120.447 119.914 -0.045 0.000 2.332 304 V HA -0.347 3.771 4.120 -0.003 0.000 0.248 304 V C 2.493 178.528 176.094 -0.099 0.000 1.055 304 V CA 2.074 64.256 62.300 -0.198 0.000 1.038 304 V CB -0.805 30.910 31.823 -0.180 0.000 0.651 304 V HN 0.488 nan 8.190 nan 0.000 0.450 305 L N 0.255 121.430 121.223 -0.080 0.000 2.083 305 L HA -0.102 4.236 4.340 -0.003 0.000 0.209 305 L C 2.380 179.209 176.870 -0.068 0.000 1.083 305 L CA 1.656 56.471 54.840 -0.041 0.000 0.752 305 L CB -0.739 41.336 42.059 0.026 0.000 0.899 305 L HN 0.497 nan 8.230 nan 0.000 0.433 306 G N -2.665 106.055 108.800 -0.134 0.000 2.744 306 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.211 306 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.211 306 G C 0.846 175.454 174.900 -0.486 0.000 1.143 306 G CA 0.024 44.963 45.100 -0.269 0.000 0.788 306 G HN 0.445 nan 8.290 nan 0.000 0.534 307 H N -0.159 118.767 119.070 -0.240 0.000 2.528 307 H HA 0.354 4.908 4.556 -0.003 0.000 0.256 307 H C 0.301 175.611 175.328 -0.031 0.000 1.204 307 H CA -0.368 55.579 56.048 -0.167 0.000 0.955 307 H CB 0.377 29.976 29.762 -0.271 0.000 1.817 307 H HN 0.161 nan 8.280 nan 0.000 0.579 308 L N 0.000 121.237 121.223 0.024 0.000 2.949 308 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 308 L CA 0.000 54.869 54.840 0.049 0.000 0.813 308 L CB 0.000 42.071 42.059 0.020 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502