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 1ojk_1_B DATA FIRST_RESID 2 DATA SEQUENCE KPGETKEVHP QLTTFRcTKR GGcKPATNFI VLDSLSHPIH RAEGLGPGGc DATA SEQUENCE GDWGNPPPKD VcPDVEScAK NcIMEGIPDY SQYGVTTNGT SLRLQHILPD DATA SEQUENCE GRVPSPRVYL LDKTKRRYEM LHLTGFEFTF DVDATKLPcG MNSALYLSEM DATA SEQUENCE HPTGAKSKYN PGGAYYGTGY cDAQcFVTPF INGLGNIEGK GSccNSMDIW DATA SEQUENCE EANSRASHVA PHTcNKKGLY LcEGEEcAFE GVcDKNGcGW NNYRVNVTDY DATA SEQUENCE YGRGEEFKVN TLKPFTVVTQ FLANRRGKLE KIHRFYVQDG KVIESFYTNK DATA SEQUENCE EGVPYTNMID DEFcEATGSR KYMELGATQG MGEALTRGMV LAMSIWWDQG DATA SEQUENCE GNMEWLDHGE AGPcAKGEGA PSNIVQVEPF PEVTYTNLRW GEIGSTYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.432 176.600 -0.280 0.000 0.988 2 K CA 0.000 56.177 56.287 -0.184 0.000 0.838 2 K CB 0.000 32.432 32.500 -0.114 0.000 1.064 3 P HA 0.028 nan 4.420 nan 0.000 0.264 3 P C -0.194 176.990 177.300 -0.194 0.000 1.193 3 P CA 0.161 62.983 63.100 -0.463 0.000 0.763 3 P CB 0.866 32.240 31.700 -0.544 0.000 0.810 4 G N 2.322 111.058 108.800 -0.107 0.000 2.510 4 G HA2 0.061 4.020 3.960 -0.001 0.000 0.280 4 G HA3 0.061 4.020 3.960 -0.001 0.000 0.280 4 G C 0.700 175.640 174.900 0.066 0.000 1.386 4 G CA -0.271 44.838 45.100 0.015 0.000 1.047 4 G HN 0.348 nan 8.290 nan 0.000 0.527 5 E N -0.415 119.837 120.200 0.087 0.000 2.152 5 E HA -0.027 4.322 4.350 -0.001 0.000 0.192 5 E C 1.142 177.801 176.600 0.097 0.000 0.983 5 E CA 0.578 57.026 56.400 0.079 0.000 0.818 5 E CB -0.360 29.379 29.700 0.065 0.000 0.758 5 E HN 0.327 nan 8.360 nan 0.000 0.467 6 T N 3.092 117.716 114.554 0.116 0.000 2.916 6 T HA 0.059 4.408 4.350 -0.001 0.000 0.303 6 T C 0.418 175.200 174.700 0.138 0.000 1.025 6 T CA -0.090 62.078 62.100 0.113 0.000 1.142 6 T CB 0.631 69.569 68.868 0.116 0.000 0.947 6 T HN 0.096 nan 8.240 nan 0.000 0.544 7 K N 2.015 122.476 120.400 0.102 0.000 2.326 7 K HA 0.295 4.615 4.320 -0.001 0.000 0.275 7 K C -0.165 176.471 176.600 0.061 0.000 1.018 7 K CA -0.632 55.711 56.287 0.093 0.000 0.962 7 K CB 0.759 33.294 32.500 0.059 0.000 0.953 7 K HN 0.382 nan 8.250 nan 0.000 0.475 8 E N 2.730 122.934 120.200 0.007 0.000 2.194 8 E HA 0.148 4.498 4.350 -0.001 0.000 0.284 8 E C -1.454 174.948 176.600 -0.329 0.000 1.035 8 E CA -0.652 55.626 56.400 -0.204 0.000 0.836 8 E CB 1.202 30.587 29.700 -0.524 0.000 1.070 8 E HN 0.455 nan 8.360 nan 0.000 0.401 9 V N 6.165 125.917 119.914 -0.270 0.000 2.305 9 V HA 0.212 4.331 4.120 -0.001 0.000 0.275 9 V C -0.783 175.048 176.094 -0.438 0.000 1.020 9 V CA -0.762 61.383 62.300 -0.259 0.000 0.811 9 V CB 0.448 32.222 31.823 -0.081 0.000 1.031 9 V HN 0.735 nan 8.190 nan 0.000 0.439 10 H N 4.894 123.722 119.070 -0.403 0.000 2.722 10 H HA 0.316 4.872 4.556 -0.001 0.000 0.328 10 H C -2.281 172.862 175.328 -0.308 0.000 1.067 10 H CA -1.461 54.257 56.048 -0.551 0.000 1.447 10 H CB 0.529 30.057 29.762 -0.389 0.000 1.469 10 H HN 0.423 nan 8.280 nan 0.000 0.544 11 P HA -0.058 nan 4.420 nan 0.000 0.266 11 P C -0.426 176.915 177.300 0.069 0.000 1.195 11 P CA -0.022 63.023 63.100 -0.092 0.000 0.768 11 P CB 0.586 32.206 31.700 -0.134 0.000 0.838 12 Q N 1.753 121.563 119.800 0.018 0.000 2.235 12 Q HA 0.533 4.872 4.340 -0.001 0.000 0.250 12 Q C -1.386 174.475 176.000 -0.232 0.000 0.909 12 Q CA -0.648 54.999 55.803 -0.260 0.000 0.910 12 Q CB 0.598 29.187 28.738 -0.248 0.000 1.223 12 Q HN 0.272 nan 8.270 nan 0.000 0.432 13 L N 2.806 123.835 121.223 -0.322 0.000 2.439 13 L HA 0.422 4.761 4.340 -0.001 0.000 0.270 13 L C -1.126 175.595 176.870 -0.248 0.000 0.972 13 L CA -0.025 54.699 54.840 -0.193 0.000 0.836 13 L CB 2.353 44.357 42.059 -0.091 0.000 1.255 13 L HN 0.577 nan 8.230 nan 0.000 0.404 14 T N 3.357 117.774 114.554 -0.228 0.000 2.794 14 T HA 0.562 4.911 4.350 -0.001 0.000 0.296 14 T C 0.272 174.755 174.700 -0.361 0.000 0.949 14 T CA 0.081 61.986 62.100 -0.324 0.000 1.101 14 T CB 0.538 69.211 68.868 -0.326 0.000 0.905 14 T HN 0.807 nan 8.240 nan 0.000 0.516 15 T N 0.297 114.577 114.554 -0.455 0.000 2.807 15 T HA 0.838 5.188 4.350 -0.001 0.000 0.277 15 T C -0.950 173.262 174.700 -0.813 0.000 1.006 15 T CA -0.842 61.012 62.100 -0.410 0.000 1.006 15 T CB 1.022 69.816 68.868 -0.124 0.000 1.274 15 T HN 0.307 nan 8.240 nan 0.000 0.569 16 F N -0.396 119.339 119.950 -0.358 0.000 2.588 16 F HA 0.709 5.236 4.527 -0.001 0.000 0.314 16 F C 0.157 175.580 175.800 -0.629 0.000 1.069 16 F CA -1.242 56.529 58.000 -0.381 0.000 0.931 16 F CB 2.089 40.943 39.000 -0.243 0.000 1.260 16 F HN 0.285 nan 8.300 nan 0.000 0.465 17 R N 1.288 121.602 120.500 -0.310 0.000 2.494 17 R HA 0.659 4.999 4.340 -0.001 0.000 0.305 17 R C -1.610 174.592 176.300 -0.164 0.000 0.959 17 R CA -0.552 55.315 56.100 -0.388 0.000 0.864 17 R CB 1.378 31.470 30.300 -0.347 0.000 1.159 17 R HN 0.669 nan 8.270 nan 0.000 0.446 18 c N 1.428 119.953 118.600 -0.125 0.000 2.455 18 c HA 0.760 5.330 4.570 -0.001 0.000 0.320 18 c C 0.553 174.647 174.090 0.005 0.000 1.226 18 c CA -0.622 55.680 56.329 -0.045 0.000 1.569 18 c CB 1.724 44.215 42.510 -0.032 0.000 2.200 18 c HN 0.913 nan 8.230 nan 0.000 0.491 19 T N -0.708 113.849 114.554 0.006 0.000 2.901 19 T HA 0.435 4.785 4.350 -0.001 0.000 0.293 19 T C 0.630 175.336 174.700 0.010 0.000 1.084 19 T CA -0.719 61.401 62.100 0.033 0.000 1.008 19 T CB 1.440 70.327 68.868 0.032 0.000 1.170 19 T HN 0.568 nan 8.240 nan 0.000 0.509 20 K N 0.259 120.670 120.400 0.018 0.000 2.057 20 K HA -0.092 4.228 4.320 -0.001 0.000 0.207 20 K C 2.321 178.915 176.600 -0.011 0.000 1.049 20 K CA 1.270 57.554 56.287 -0.005 0.000 0.931 20 K CB -0.171 32.332 32.500 0.004 0.000 0.714 20 K HN 0.678 nan 8.250 nan 0.000 0.440 21 R N 0.291 120.791 120.500 0.000 0.000 2.115 21 R HA -0.063 4.277 4.340 -0.001 0.000 0.226 21 R C 1.908 178.203 176.300 -0.009 0.000 1.100 21 R CA 1.557 57.655 56.100 -0.003 0.000 0.980 21 R CB -0.114 30.189 30.300 0.004 0.000 0.875 21 R HN 0.200 nan 8.270 nan 0.000 0.445 22 G N -0.880 107.914 108.800 -0.009 0.000 3.044 22 G HA2 0.384 4.343 3.960 -0.001 0.000 0.223 22 G HA3 0.384 4.343 3.960 -0.001 0.000 0.223 22 G C 0.461 175.348 174.900 -0.021 0.000 1.123 22 G CA 0.176 45.268 45.100 -0.013 0.000 0.765 22 G HN 0.681 nan 8.290 nan 0.000 0.546 23 G N -0.717 108.065 108.800 -0.030 0.000 2.601 23 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.252 23 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.252 23 G C -0.042 174.830 174.900 -0.046 0.000 1.294 23 G CA -0.029 45.042 45.100 -0.048 0.000 0.912 23 G HN 0.758 nan 8.290 nan 0.000 0.574 24 c N 1.149 119.708 118.600 -0.068 0.000 2.285 24 c HA 0.682 5.252 4.570 -0.001 0.000 0.335 24 c C 0.590 174.723 174.090 0.071 0.000 1.267 24 c CA -0.471 55.829 56.329 -0.049 0.000 1.762 24 c CB 0.198 42.581 42.510 -0.213 0.000 2.365 24 c HN 0.591 nan 8.230 nan 0.000 0.527 25 K N 4.726 125.197 120.400 0.119 0.000 2.270 25 K HA 0.481 4.800 4.320 -0.001 0.000 0.255 25 K C -2.594 174.057 176.600 0.085 0.000 0.936 25 K CA -1.307 55.047 56.287 0.113 0.000 0.809 25 K CB 1.814 34.317 32.500 0.004 0.000 1.131 25 K HN 0.424 nan 8.250 nan 0.000 0.427 26 P HA 0.127 nan 4.420 nan 0.000 0.275 26 P C -1.297 175.795 177.300 -0.347 0.000 1.228 26 P CA -0.355 62.478 63.100 -0.446 0.000 0.786 26 P CB 1.160 32.647 31.700 -0.354 0.000 0.927 27 A N 1.822 124.375 122.820 -0.444 0.000 2.449 27 A HA 0.591 4.911 4.320 -0.001 0.000 0.302 27 A C -0.365 177.039 177.584 -0.301 0.000 1.048 27 A CA -0.509 51.348 52.037 -0.300 0.000 0.708 27 A CB 0.913 19.745 19.000 -0.279 0.000 1.274 27 A HN 0.405 nan 8.150 nan 0.000 0.410 28 T N 2.724 117.140 114.554 -0.230 0.000 2.749 28 T HA 0.421 4.770 4.350 -0.001 0.000 0.295 28 T C 0.022 174.552 174.700 -0.283 0.000 0.936 28 T CA 0.324 62.254 62.100 -0.283 0.000 1.060 28 T CB -0.107 68.632 68.868 -0.216 0.000 0.904 28 T HN 0.704 nan 8.240 nan 0.000 0.500 29 N N 1.171 119.628 118.700 -0.406 0.000 2.469 29 N HA 0.756 5.496 4.740 -0.001 0.000 0.286 29 N C -1.369 173.741 175.510 -0.667 0.000 1.275 29 N CA -0.724 52.142 53.050 -0.306 0.000 0.790 29 N CB 1.508 39.944 38.487 -0.086 0.000 1.446 29 N HN 0.386 nan 8.380 nan 0.000 0.501 30 F N 0.208 120.119 119.950 -0.064 0.000 2.631 30 F HA 0.597 5.124 4.527 -0.001 0.000 0.328 30 F C -0.498 175.251 175.800 -0.084 0.000 1.067 30 F CA -0.821 57.110 58.000 -0.115 0.000 0.969 30 F CB 1.257 40.119 39.000 -0.229 0.000 1.332 30 F HN 0.025 nan 8.300 nan 0.000 0.490 31 I N 2.280 122.910 120.570 0.101 0.000 2.465 31 I HA 0.478 4.648 4.170 -0.001 0.000 0.291 31 I C -1.086 175.095 176.117 0.107 0.000 1.014 31 I CA -0.761 60.583 61.300 0.072 0.000 1.093 31 I CB 1.577 39.598 38.000 0.035 0.000 1.267 31 I HN 0.271 nan 8.210 nan 0.000 0.431 32 V N 7.490 127.526 119.914 0.204 0.000 2.709 32 V HA 0.495 4.615 4.120 -0.001 0.000 0.308 32 V C -0.380 175.848 176.094 0.224 0.000 1.062 32 V CA -0.565 61.950 62.300 0.358 0.000 0.901 32 V CB 2.526 34.559 31.823 0.350 0.000 1.003 32 V HN 0.564 nan 8.190 nan 0.000 0.425 33 L N 3.970 125.348 121.223 0.259 0.000 2.436 33 L HA 0.329 4.668 4.340 -0.001 0.000 0.265 33 L C 0.466 177.364 176.870 0.047 0.000 1.168 33 L CA -0.091 54.701 54.840 -0.080 0.000 0.815 33 L CB 0.677 42.436 42.059 -0.500 0.000 1.109 33 L HN 0.762 nan 8.230 nan 0.000 0.462 34 D N 0.372 120.702 120.400 -0.117 0.000 2.525 34 D HA -0.090 4.549 4.640 -0.001 0.000 0.235 34 D C 1.252 177.729 176.300 0.295 0.000 1.137 34 D CA 0.733 54.810 54.000 0.128 0.000 0.868 34 D CB 0.966 41.789 40.800 0.038 0.000 1.180 34 D HN 0.577 nan 8.370 nan 0.000 0.465 35 S N 3.428 119.313 115.700 0.308 0.000 2.372 35 S HA -0.249 4.221 4.470 -0.001 0.000 0.227 35 S C 1.873 176.573 174.600 0.166 0.000 1.044 35 S CA 0.999 59.294 58.200 0.159 0.000 1.050 35 S CB -0.520 62.738 63.200 0.097 0.000 0.901 35 S HN 0.618 nan 8.310 nan 0.000 0.447 36 L N 1.210 122.529 121.223 0.159 0.000 2.599 36 L HA 0.198 4.538 4.340 -0.001 0.000 0.230 36 L C 1.818 178.757 176.870 0.116 0.000 1.141 36 L CA 0.271 55.188 54.840 0.127 0.000 0.877 36 L CB -0.361 41.804 42.059 0.177 0.000 1.009 36 L HN 0.333 nan 8.230 nan 0.000 0.447 37 S N -2.570 113.192 115.700 0.103 0.000 2.524 37 S HA 0.055 4.524 4.470 -0.001 0.000 0.216 37 S C 0.465 175.009 174.600 -0.093 0.000 0.987 37 S CA -0.160 58.040 58.200 0.000 0.000 0.909 37 S CB -0.106 63.038 63.200 -0.093 0.000 0.781 37 S HN 0.396 nan 8.310 nan 0.000 0.521 38 H N 1.935 120.930 119.070 -0.124 0.000 2.679 38 H HA 0.269 4.824 4.556 -0.001 0.000 0.369 38 H C -2.515 172.807 175.328 -0.010 0.000 1.178 38 H CA -1.277 54.695 56.048 -0.127 0.000 1.419 38 H CB -0.292 29.441 29.762 -0.048 0.000 1.458 38 H HN -0.012 nan 8.280 nan 0.000 0.605 39 P HA -0.003 nan 4.420 nan 0.000 0.266 39 P C -0.573 176.824 177.300 0.162 0.000 1.215 39 P CA 0.377 63.580 63.100 0.172 0.000 0.763 39 P CB 0.326 32.139 31.700 0.189 0.000 0.806 40 I N 4.902 125.547 120.570 0.124 0.000 2.362 40 I HA 0.389 4.559 4.170 -0.001 0.000 0.289 40 I C 0.601 176.786 176.117 0.113 0.000 0.994 40 I CA -0.593 60.730 61.300 0.037 0.000 1.158 40 I CB 0.838 38.846 38.000 0.013 0.000 1.315 40 I HN 0.616 nan 8.210 nan 0.000 0.451 41 H N 4.200 123.284 119.070 0.023 0.000 2.966 41 H HA 0.723 5.279 4.556 -0.001 0.000 0.330 41 H C -0.886 174.460 175.328 0.029 0.000 1.292 41 H CA -1.130 54.937 56.048 0.032 0.000 1.127 41 H CB 1.136 30.915 29.762 0.028 0.000 1.863 41 H HN 0.354 nan 8.280 nan 0.000 0.543 42 R N 0.496 121.084 120.500 0.146 0.000 2.528 42 R HA 0.630 4.970 4.340 -0.001 0.000 0.271 42 R C 0.074 176.445 176.300 0.119 0.000 1.056 42 R CA -0.336 55.809 56.100 0.075 0.000 1.117 42 R CB 1.026 31.376 30.300 0.083 0.000 1.085 42 R HN 0.777 nan 8.270 nan 0.000 0.530 43 A N 1.709 124.553 122.820 0.040 0.000 2.455 43 A HA 0.007 4.327 4.320 -0.001 0.000 0.244 43 A C -0.175 177.453 177.584 0.074 0.000 1.099 43 A CA -0.207 51.862 52.037 0.053 0.000 0.786 43 A CB 0.046 19.056 19.000 0.018 0.000 1.051 43 A HN 0.736 nan 8.150 nan 0.000 0.508 44 E N -0.120 120.119 120.200 0.064 0.000 2.414 44 E HA 0.348 4.698 4.350 -0.001 0.000 0.263 44 E C 1.037 177.659 176.600 0.037 0.000 1.000 44 E CA 0.568 57.000 56.400 0.052 0.000 0.914 44 E CB 0.066 29.790 29.700 0.040 0.000 0.948 44 E HN 1.398 nan 8.360 nan 0.000 0.444 45 G N 2.568 111.388 108.800 0.033 0.000 2.184 45 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.264 45 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.264 45 G C 0.666 175.580 174.900 0.024 0.000 0.975 45 G CA 0.421 45.536 45.100 0.024 0.000 0.642 45 G HN 0.515 nan 8.290 nan 0.000 0.536 46 L N 0.610 121.853 121.223 0.032 0.000 2.592 46 L HA 0.462 4.802 4.340 -0.001 0.000 0.227 46 L C 1.698 178.589 176.870 0.034 0.000 1.127 46 L CA 0.475 55.333 54.840 0.030 0.000 0.884 46 L CB -0.463 41.615 42.059 0.031 0.000 1.065 46 L HN 1.078 nan 8.230 nan 0.000 0.457 47 G N 0.993 109.815 108.800 0.038 0.000 2.698 47 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.225 47 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.225 47 G C -2.728 172.200 174.900 0.046 0.000 1.345 47 G CA -0.616 44.505 45.100 0.035 0.000 0.871 47 G HN 0.061 nan 8.290 nan 0.000 0.540 48 P HA 0.635 nan 4.420 nan 0.000 0.282 48 P C 0.513 177.845 177.300 0.053 0.000 1.287 48 P CA 1.117 64.245 63.100 0.047 0.000 0.792 48 P CB 1.074 32.793 31.700 0.032 0.000 1.163 49 G N -1.846 106.991 108.800 0.061 0.000 2.650 49 G HA2 0.274 4.234 3.960 -0.001 0.000 0.686 49 G HA3 0.274 4.234 3.960 -0.001 0.000 0.686 49 G C -0.104 174.847 174.900 0.085 0.000 1.205 49 G CA -0.480 44.658 45.100 0.063 0.000 0.781 49 G HN 0.698 nan 8.290 nan 0.000 0.648 50 G N -1.524 107.328 108.800 0.088 0.000 2.531 50 G HA2 0.479 4.438 3.960 -0.001 0.000 0.253 50 G HA3 0.479 4.438 3.960 -0.001 0.000 0.253 50 G C 0.664 175.628 174.900 0.107 0.000 1.439 50 G CA 0.486 45.650 45.100 0.106 0.000 1.056 50 G HN 1.555 nan 8.290 nan 0.000 0.555 51 c N 0.285 118.973 118.600 0.147 0.000 2.660 51 c HA 0.735 5.305 4.570 -0.001 0.000 0.265 51 c C 0.757 174.951 174.090 0.174 0.000 1.573 51 c CA -0.005 56.431 56.329 0.177 0.000 1.751 51 c CB -1.220 41.472 42.510 0.304 0.000 3.033 51 c HN 1.347 nan 8.230 nan 0.000 0.511 52 G N 1.311 110.185 108.800 0.124 0.000 2.592 52 G HA2 0.055 4.015 3.960 -0.001 0.000 0.685 52 G HA3 0.055 4.015 3.960 -0.001 0.000 0.685 52 G C -1.633 173.345 174.900 0.129 0.000 1.278 52 G CA -0.844 44.312 45.100 0.093 0.000 0.822 52 G HN 0.189 nan 8.290 nan 0.000 0.652 53 D N -0.405 120.061 120.400 0.109 0.000 2.277 53 D HA 0.429 5.069 4.640 -0.001 0.000 0.250 53 D C 0.314 176.722 176.300 0.180 0.000 1.032 53 D CA -0.199 53.891 54.000 0.151 0.000 0.947 53 D CB 1.233 42.113 40.800 0.134 0.000 1.159 53 D HN 0.560 nan 8.370 nan 0.000 0.460 54 W N 0.781 122.100 121.300 0.031 0.000 2.314 54 W HA 0.256 4.915 4.660 -0.001 0.000 0.339 54 W C 1.345 177.861 176.519 -0.005 0.000 1.293 54 W CA 1.713 59.062 57.345 0.007 0.000 1.288 54 W CB 0.150 29.588 29.460 -0.036 0.000 1.186 54 W HN 0.665 nan 8.180 nan 0.000 0.566 55 G N 2.844 111.258 108.800 -0.643 0.000 2.194 55 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.236 55 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.236 55 G C -0.172 174.575 174.900 -0.256 0.000 0.987 55 G CA -0.021 44.728 45.100 -0.585 0.000 0.635 55 G HN 0.563 nan 8.290 nan 0.000 0.520 56 N N 0.794 119.401 118.700 -0.155 0.000 2.312 56 N HA 0.632 5.371 4.740 -0.001 0.000 0.296 56 N C -2.729 172.728 175.510 -0.088 0.000 1.193 56 N CA -1.380 51.617 53.050 -0.089 0.000 0.773 56 N CB 2.777 41.241 38.487 -0.037 0.000 1.435 56 N HN 0.056 nan 8.380 nan 0.000 0.484 57 P HA 0.237 nan 4.420 nan 0.000 0.273 57 P C -2.616 174.615 177.300 -0.114 0.000 1.250 57 P CA -0.822 62.209 63.100 -0.114 0.000 0.793 57 P CB -0.378 31.260 31.700 -0.103 0.000 1.011 58 P HA 0.241 nan 4.420 nan 0.000 0.274 58 P C -2.418 174.821 177.300 -0.102 0.000 1.237 58 P CA -1.856 61.146 63.100 -0.164 0.000 0.793 58 P CB -1.103 30.388 31.700 -0.349 0.000 0.977 59 P HA 0.157 nan 4.420 nan 0.000 0.271 59 P C 0.557 177.829 177.300 -0.047 0.000 1.216 59 P CA 0.020 63.098 63.100 -0.036 0.000 0.776 59 P CB 0.726 32.421 31.700 -0.008 0.000 0.881 60 K N 1.416 121.791 120.400 -0.042 0.000 2.283 60 K HA -0.143 4.176 4.320 -0.001 0.000 0.202 60 K C 1.442 178.022 176.600 -0.033 0.000 1.048 60 K CA 1.545 57.806 56.287 -0.043 0.000 0.948 60 K CB -0.217 32.260 32.500 -0.038 0.000 0.742 60 K HN 0.570 nan 8.250 nan 0.000 0.458 61 D N 0.750 121.137 120.400 -0.021 0.000 2.104 61 D HA -0.163 4.477 4.640 -0.001 0.000 0.194 61 D C 1.706 177.997 176.300 -0.015 0.000 0.994 61 D CA 1.843 55.835 54.000 -0.014 0.000 0.830 61 D CB -0.490 40.308 40.800 -0.004 0.000 0.959 61 D HN 0.213 nan 8.370 nan 0.000 0.452 62 V N -2.873 117.032 119.914 -0.014 0.000 3.565 62 V HA 0.304 4.424 4.120 -0.001 0.000 0.260 62 V C 0.887 176.962 176.094 -0.032 0.000 1.231 62 V CA -0.200 62.093 62.300 -0.013 0.000 1.100 62 V CB -0.287 31.540 31.823 0.007 0.000 0.807 62 V HN 0.254 nan 8.190 nan 0.000 0.454 63 c N 2.763 121.332 118.600 -0.052 0.000 3.276 63 c HA 0.497 5.067 4.570 -0.001 0.000 0.226 63 c C -0.825 173.210 174.090 -0.092 0.000 1.502 63 c CA -0.515 55.761 56.329 -0.088 0.000 1.488 63 c CB 0.272 42.701 42.510 -0.136 0.000 2.014 63 c HN 0.430 nan 8.230 nan 0.000 0.492 64 P HA -0.044 nan 4.420 nan 0.000 0.221 64 P C -0.090 177.162 177.300 -0.081 0.000 1.150 64 P CA 1.638 64.697 63.100 -0.069 0.000 0.800 64 P CB 0.329 31.997 31.700 -0.054 0.000 0.787 65 D N -3.707 116.633 120.400 -0.100 0.000 2.665 65 D HA 0.140 4.779 4.640 -0.001 0.000 0.287 65 D C 0.703 176.909 176.300 -0.157 0.000 1.266 65 D CA -0.933 52.998 54.000 -0.114 0.000 0.830 65 D CB 0.499 41.240 40.800 -0.099 0.000 1.356 65 D HN -0.370 nan 8.370 nan 0.000 0.437 66 V N 0.162 119.971 119.914 -0.175 0.000 2.343 66 V HA -0.206 3.914 4.120 -0.001 0.000 0.247 66 V C 1.884 177.735 176.094 -0.406 0.000 1.051 66 V CA 2.186 64.352 62.300 -0.223 0.000 1.036 66 V CB -0.902 30.831 31.823 -0.150 0.000 0.654 66 V HN 0.565 nan 8.190 nan 0.000 0.451 67 E N 0.398 120.288 120.200 -0.518 0.000 2.051 67 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 67 E C 2.391 178.766 176.600 -0.376 0.000 0.991 67 E CA 1.653 57.610 56.400 -0.739 0.000 0.799 67 E CB -0.438 28.993 29.700 -0.448 0.000 0.748 67 E HN 0.502 nan 8.360 nan 0.000 0.449 68 S N 0.183 115.753 115.700 -0.217 0.000 2.356 68 S HA -0.206 4.264 4.470 -0.001 0.000 0.223 68 S C 2.119 176.660 174.600 -0.098 0.000 1.032 68 S CA 0.967 59.092 58.200 -0.125 0.000 1.005 68 S CB -0.637 62.509 63.200 -0.091 0.000 0.867 68 S HN 0.439 nan 8.310 nan 0.000 0.449 69 c N 1.968 120.504 118.600 -0.107 0.000 2.413 69 c HA -0.051 4.519 4.570 -0.001 0.000 0.277 69 c C 2.939 177.044 174.090 0.025 0.000 1.265 69 c CA 0.840 57.146 56.329 -0.038 0.000 1.752 69 c CB -1.480 40.976 42.510 -0.090 0.000 1.998 69 c HN 0.623 nan 8.230 nan 0.000 0.489 70 A N 0.552 123.341 122.820 -0.052 0.000 2.067 70 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 70 A C 2.129 179.713 177.584 -0.001 0.000 1.158 70 A CA 1.774 53.809 52.037 -0.003 0.000 0.661 70 A CB -0.434 18.535 19.000 -0.051 0.000 0.801 70 A HN 0.885 nan 8.150 nan 0.000 0.452 71 K N -2.089 118.295 120.400 -0.026 0.000 2.348 71 K HA 0.174 4.493 4.320 -0.001 0.000 0.194 71 K C 0.604 177.194 176.600 -0.017 0.000 1.052 71 K CA 0.471 56.750 56.287 -0.015 0.000 1.004 71 K CB 0.037 32.530 32.500 -0.013 0.000 0.873 71 K HN 0.149 nan 8.250 nan 0.000 0.523 72 N N 0.488 119.180 118.700 -0.013 0.000 2.325 72 N HA 0.072 4.812 4.740 -0.001 0.000 0.182 72 N C -0.506 174.999 175.510 -0.008 0.000 1.088 72 N CA 0.111 53.158 53.050 -0.006 0.000 0.879 72 N CB 0.403 38.889 38.487 -0.002 0.000 0.983 72 N HN 0.120 nan 8.380 nan 0.000 0.471 73 c N 2.014 120.610 118.600 -0.006 0.000 2.345 73 c HA 0.566 5.135 4.570 -0.001 0.000 0.323 73 c C -0.330 173.659 174.090 -0.168 0.000 1.276 73 c CA -1.006 55.304 56.329 -0.032 0.000 1.543 73 c CB 0.728 43.337 42.510 0.165 0.000 2.211 73 c HN 0.111 nan 8.230 nan 0.000 0.493 74 I N 3.772 124.143 120.570 -0.332 0.000 2.433 74 I HA 0.469 4.638 4.170 -0.001 0.000 0.292 74 I C -0.130 175.726 176.117 -0.436 0.000 1.001 74 I CA -0.728 60.309 61.300 -0.439 0.000 1.119 74 I CB 1.541 39.142 38.000 -0.666 0.000 1.289 74 I HN 0.723 nan 8.210 nan 0.000 0.438 75 M N 5.487 124.899 119.600 -0.312 0.000 2.043 75 M HA 0.357 4.836 4.480 -0.001 0.000 0.322 75 M C -0.556 175.692 176.300 -0.087 0.000 0.962 75 M CA -0.415 54.753 55.300 -0.220 0.000 0.927 75 M CB 0.936 33.333 32.600 -0.338 0.000 1.466 75 M HN 0.388 nan 8.290 nan 0.000 0.412 76 E N 3.077 123.333 120.200 0.093 0.000 2.354 76 E HA 0.303 4.653 4.350 -0.001 0.000 0.269 76 E C 0.250 177.033 176.600 0.305 0.000 1.036 76 E CA 0.051 56.566 56.400 0.191 0.000 0.876 76 E CB 1.287 31.115 29.700 0.214 0.000 1.009 76 E HN 0.895 nan 8.360 nan 0.000 0.416 77 G N 2.041 111.054 108.800 0.355 0.000 2.554 77 G HA2 0.254 4.214 3.960 -0.001 0.000 0.238 77 G HA3 0.254 4.214 3.960 -0.001 0.000 0.238 77 G C -0.030 174.984 174.900 0.190 0.000 1.259 77 G CA -0.431 44.886 45.100 0.362 0.000 0.843 77 G HN 0.449 nan 8.290 nan 0.000 0.582 78 I N 3.208 123.833 120.570 0.092 0.000 2.328 78 I HA 0.228 4.397 4.170 -0.001 0.000 0.287 78 I C -1.374 174.785 176.117 0.069 0.000 1.012 78 I CA -2.019 59.259 61.300 -0.037 0.000 1.195 78 I CB 2.857 40.574 38.000 -0.471 0.000 1.350 78 I HN 0.387 nan 8.210 nan 0.000 0.464 79 P HA 0.024 nan 4.420 nan 0.000 0.240 79 P C -0.103 177.259 177.300 0.103 0.000 1.190 79 P CA 0.745 63.890 63.100 0.075 0.000 0.781 79 P CB 0.456 32.191 31.700 0.060 0.000 0.931 80 D N -1.019 119.467 120.400 0.142 0.000 2.330 80 D HA 0.091 4.730 4.640 -0.001 0.000 0.249 80 D C 0.244 176.677 176.300 0.221 0.000 1.306 80 D CA -0.820 53.270 54.000 0.151 0.000 0.956 80 D CB 0.136 40.989 40.800 0.089 0.000 1.261 80 D HN -0.269 nan 8.370 nan 0.000 0.544 81 Y N 1.510 121.830 120.300 0.033 0.000 2.403 81 Y HA -0.171 4.378 4.550 -0.001 0.000 0.291 81 Y C 2.574 178.533 175.900 0.099 0.000 1.143 81 Y CA 1.571 59.704 58.100 0.055 0.000 1.257 81 Y CB -0.185 38.272 38.460 -0.006 0.000 0.984 81 Y HN 0.465 nan 8.280 nan 0.000 0.550 82 S N -0.809 114.998 115.700 0.179 0.000 2.442 82 S HA -0.193 4.277 4.470 -0.001 0.000 0.236 82 S C 1.593 176.211 174.600 0.029 0.000 1.007 82 S CA 0.953 59.206 58.200 0.087 0.000 0.965 82 S CB -0.266 62.963 63.200 0.049 0.000 0.773 82 S HN 0.412 nan 8.310 nan 0.000 0.504 83 Q N -0.135 119.678 119.800 0.021 0.000 2.488 83 Q HA 0.090 4.429 4.340 -0.001 0.000 0.211 83 Q C 0.117 175.879 176.000 -0.397 0.000 0.967 83 Q CA 0.775 56.485 55.803 -0.155 0.000 0.926 83 Q CB -0.393 28.240 28.738 -0.176 0.000 0.992 83 Q HN 0.855 nan 8.270 nan 0.000 0.506 84 Y N -0.899 119.325 120.300 -0.126 0.000 2.660 84 Y HA 0.350 4.900 4.550 -0.001 0.000 0.254 84 Y C 1.265 177.103 175.900 -0.104 0.000 1.176 84 Y CA -0.015 57.990 58.100 -0.157 0.000 1.195 84 Y CB 0.820 39.113 38.460 -0.278 0.000 1.190 84 Y HN 0.165 nan 8.280 nan 0.000 0.535 85 G N 0.602 109.416 108.800 0.024 0.000 2.160 85 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.251 85 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.251 85 G C -0.448 174.490 174.900 0.063 0.000 1.008 85 G CA 0.361 45.476 45.100 0.025 0.000 0.724 85 G HN 0.150 nan 8.290 nan 0.000 0.514 86 V N 1.423 121.401 119.914 0.107 0.000 2.378 86 V HA 0.809 4.929 4.120 -0.001 0.000 0.288 86 V C 0.418 176.601 176.094 0.150 0.000 1.016 86 V CA 0.175 62.563 62.300 0.147 0.000 0.840 86 V CB 1.566 33.531 31.823 0.237 0.000 0.994 86 V HN 0.873 nan 8.190 nan 0.000 0.431 87 T N 0.596 115.208 114.554 0.096 0.000 2.896 87 T HA 0.843 5.193 4.350 -0.001 0.000 0.297 87 T C -0.346 174.384 174.700 0.049 0.000 1.108 87 T CA -0.627 61.514 62.100 0.069 0.000 1.004 87 T CB 2.253 71.147 68.868 0.043 0.000 1.159 87 T HN 0.710 nan 8.240 nan 0.000 0.499 88 T N -0.530 114.042 114.554 0.029 0.000 2.916 88 T HA 0.723 5.073 4.350 -0.001 0.000 0.292 88 T C -0.999 173.705 174.700 0.008 0.000 1.055 88 T CA -0.869 61.241 62.100 0.017 0.000 1.009 88 T CB 1.767 70.633 68.868 -0.003 0.000 1.118 88 T HN 0.722 nan 8.240 nan 0.000 0.497 89 N N 0.084 118.789 118.700 0.007 0.000 2.653 89 N HA 0.474 5.214 4.740 -0.001 0.000 0.261 89 N C 0.814 176.325 175.510 0.001 0.000 1.216 89 N CA 0.812 53.864 53.050 0.003 0.000 0.784 89 N CB 0.759 39.251 38.487 0.008 0.000 1.327 89 N HN 1.317 nan 8.380 nan 0.000 0.539 90 G N 2.488 111.278 108.800 -0.016 0.000 2.675 90 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.312 90 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.312 90 G C 0.783 175.667 174.900 -0.027 0.000 1.186 90 G CA 1.174 46.260 45.100 -0.023 0.000 0.965 90 G HN 1.025 nan 8.290 nan 0.000 0.548 91 T N -1.058 113.507 114.554 0.018 0.000 3.086 91 T HA 0.551 4.901 4.350 -0.001 0.000 0.250 91 T C 0.922 175.667 174.700 0.075 0.000 1.074 91 T CA 1.180 63.310 62.100 0.051 0.000 0.988 91 T CB -0.056 68.910 68.868 0.164 0.000 0.988 91 T HN 1.789 nan 8.240 nan 0.000 0.530 92 S N 1.437 117.170 115.700 0.055 0.000 2.509 92 S HA 0.727 5.196 4.470 -0.001 0.000 0.297 92 S C -0.866 173.772 174.600 0.063 0.000 1.118 92 S CA -0.985 57.256 58.200 0.068 0.000 1.074 92 S CB 1.740 64.969 63.200 0.048 0.000 1.038 92 S HN 0.309 nan 8.310 nan 0.000 0.498 93 L N 2.715 123.994 121.223 0.094 0.000 2.343 93 L HA 0.602 4.941 4.340 -0.001 0.000 0.278 93 L C -0.288 176.622 176.870 0.067 0.000 0.996 93 L CA -0.544 54.355 54.840 0.098 0.000 0.831 93 L CB 1.548 43.701 42.059 0.157 0.000 1.232 93 L HN 0.921 nan 8.230 nan 0.000 0.413 94 R N 5.697 126.222 120.500 0.042 0.000 2.338 94 R HA 0.628 4.968 4.340 -0.001 0.000 0.317 94 R C -1.690 174.626 176.300 0.027 0.000 0.968 94 R CA -0.618 55.487 56.100 0.008 0.000 0.849 94 R CB 0.838 31.142 30.300 0.007 0.000 1.128 94 R HN 0.768 nan 8.270 nan 0.000 0.448 95 L N 5.047 126.272 121.223 0.004 0.000 2.319 95 L HA 0.380 4.719 4.340 -0.001 0.000 0.281 95 L C -0.388 176.503 176.870 0.035 0.000 1.005 95 L CA -0.661 54.203 54.840 0.039 0.000 0.828 95 L CB 1.922 44.022 42.059 0.069 0.000 1.227 95 L HN 0.535 nan 8.230 nan 0.000 0.415 96 Q N 1.179 121.005 119.800 0.044 0.000 2.303 96 Q HA 0.147 4.487 4.340 -0.001 0.000 0.257 96 Q C 0.241 176.278 176.000 0.062 0.000 0.941 96 Q CA -0.460 55.374 55.803 0.052 0.000 0.931 96 Q CB 2.177 30.932 28.738 0.029 0.000 1.215 96 Q HN 0.424 nan 8.270 nan 0.000 0.437 97 H N 2.795 121.833 119.070 -0.054 0.000 2.403 97 H HA 0.150 4.705 4.556 -0.001 0.000 0.298 97 H C -0.171 175.051 175.328 -0.177 0.000 1.059 97 H CA 1.257 57.214 56.048 -0.152 0.000 1.363 97 H CB 0.516 30.132 29.762 -0.242 0.000 1.410 97 H HN 0.482 nan 8.280 nan 0.000 0.528 98 I N 1.080 121.588 120.570 -0.103 0.000 2.608 98 I HA 0.233 4.403 4.170 -0.001 0.000 0.295 98 I C -0.896 175.304 176.117 0.137 0.000 1.049 98 I CA -0.821 60.428 61.300 -0.086 0.000 1.063 98 I CB 2.746 40.697 38.000 -0.083 0.000 1.248 98 I HN -0.023 nan 8.210 nan 0.000 0.424 99 L N 6.067 127.342 121.223 0.087 0.000 2.334 99 L HA 0.440 4.780 4.340 -0.001 0.000 0.272 99 L C -1.594 175.397 176.870 0.202 0.000 1.020 99 L CA -1.554 53.335 54.840 0.080 0.000 0.812 99 L CB 1.425 43.462 42.059 -0.036 0.000 1.264 99 L HN 0.318 nan 8.230 nan 0.000 0.439 100 P HA -0.204 nan 4.420 nan 0.000 0.217 100 P C 0.750 178.103 177.300 0.089 0.000 1.148 100 P CA 1.185 64.324 63.100 0.064 0.000 0.828 100 P CB -0.017 31.606 31.700 -0.128 0.000 0.783 101 D N -1.418 118.998 120.400 0.026 0.000 2.371 101 D HA -0.025 4.614 4.640 -0.001 0.000 0.221 101 D C 1.496 177.800 176.300 0.007 0.000 0.986 101 D CA 1.170 55.172 54.000 0.002 0.000 0.899 101 D CB -0.778 39.998 40.800 -0.039 0.000 0.902 101 D HN 0.283 nan 8.370 nan 0.000 0.530 102 G N -0.072 108.747 108.800 0.032 0.000 2.232 102 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.226 102 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.226 102 G C 0.418 175.305 174.900 -0.021 0.000 0.996 102 G CA -0.072 45.036 45.100 0.013 0.000 0.626 102 G HN 0.469 nan 8.290 nan 0.000 0.509 103 R N -0.207 120.261 120.500 -0.052 0.000 2.531 103 R HA 0.530 4.869 4.340 -0.001 0.000 0.273 103 R C -0.096 176.121 176.300 -0.139 0.000 1.070 103 R CA -0.088 55.954 56.100 -0.096 0.000 1.112 103 R CB 1.443 31.661 30.300 -0.137 0.000 1.049 103 R HN 0.085 nan 8.270 nan 0.000 0.508 104 V N 4.682 124.484 119.914 -0.187 0.000 2.225 104 V HA 0.134 4.254 4.120 -0.001 0.000 0.264 104 V C -1.450 174.446 176.094 -0.329 0.000 1.067 104 V CA -1.022 61.061 62.300 -0.362 0.000 0.903 104 V CB 0.971 32.557 31.823 -0.395 0.000 1.136 104 V HN 0.807 nan 8.190 nan 0.000 0.456 105 P HA -0.098 nan 4.420 nan 0.000 0.220 105 P C 0.863 178.090 177.300 -0.122 0.000 1.148 105 P CA 0.746 63.755 63.100 -0.150 0.000 0.803 105 P CB 0.289 31.924 31.700 -0.107 0.000 0.782 106 S N 0.332 115.920 115.700 -0.186 0.000 3.447 106 S HA -0.077 4.392 4.470 -0.001 0.000 0.371 106 S C -1.961 172.666 174.600 0.045 0.000 0.951 106 S CA -0.147 58.065 58.200 0.019 0.000 1.269 106 S CB -1.208 61.996 63.200 0.006 0.000 0.919 106 S HN 0.253 nan 8.310 nan 0.000 0.516 107 P HA 0.219 nan 4.420 nan 0.000 0.271 107 P C -0.260 177.045 177.300 0.009 0.000 1.216 107 P CA -0.054 63.052 63.100 0.010 0.000 0.776 107 P CB 0.549 32.265 31.700 0.026 0.000 0.881 108 R N 2.283 122.733 120.500 -0.084 0.000 2.513 108 R HA 0.549 4.888 4.340 -0.001 0.000 0.301 108 R C -0.804 175.292 176.300 -0.339 0.000 0.968 108 R CA -0.789 55.224 56.100 -0.146 0.000 0.872 108 R CB 1.353 31.538 30.300 -0.191 0.000 1.177 108 R HN 0.407 nan 8.270 nan 0.000 0.444 109 V N 1.049 120.751 119.914 -0.352 0.000 3.001 109 V HA 0.697 4.817 4.120 -0.001 0.000 0.314 109 V C -1.535 174.218 176.094 -0.568 0.000 1.099 109 V CA -0.900 61.130 62.300 -0.449 0.000 0.989 109 V CB 1.771 33.539 31.823 -0.091 0.000 1.040 109 V HN 0.659 nan 8.190 nan 0.000 0.434 110 Y N 1.551 121.889 120.300 0.064 0.000 2.562 110 Y HA 0.770 5.319 4.550 -0.001 0.000 0.343 110 Y C -0.323 175.631 175.900 0.091 0.000 1.025 110 Y CA -1.654 56.452 58.100 0.010 0.000 1.082 110 Y CB 1.710 40.138 38.460 -0.052 0.000 1.264 110 Y HN 0.712 nan 8.280 nan 0.000 0.478 111 L N 3.018 124.369 121.223 0.212 0.000 2.260 111 L HA 0.442 4.782 4.340 -0.001 0.000 0.289 111 L C -0.912 176.116 176.870 0.263 0.000 1.057 111 L CA 0.056 55.003 54.840 0.179 0.000 0.811 111 L CB -0.112 42.015 42.059 0.113 0.000 1.184 111 L HN 0.551 nan 8.230 nan 0.000 0.429 112 L N 3.694 125.045 121.223 0.214 0.000 2.379 112 L HA 0.358 4.698 4.340 -0.001 0.000 0.269 112 L C 0.136 177.094 176.870 0.147 0.000 1.084 112 L CA -0.923 54.011 54.840 0.157 0.000 0.802 112 L CB 1.126 43.193 42.059 0.014 0.000 1.175 112 L HN 0.667 nan 8.230 nan 0.000 0.448 113 D N 1.172 121.642 120.400 0.118 0.000 2.384 113 D HA -0.024 4.615 4.640 -0.001 0.000 0.244 113 D C 0.807 177.208 176.300 0.169 0.000 1.251 113 D CA -0.433 53.638 54.000 0.119 0.000 0.961 113 D CB 0.564 41.419 40.800 0.091 0.000 1.116 113 D HN 0.569 nan 8.370 nan 0.000 0.484 114 K N -1.377 119.113 120.400 0.150 0.000 2.360 114 K HA -0.163 4.157 4.320 -0.001 0.000 0.201 114 K C 1.397 178.118 176.600 0.201 0.000 1.046 114 K CA 1.601 58.027 56.287 0.232 0.000 0.940 114 K CB -0.750 31.822 32.500 0.120 0.000 0.748 114 K HN 0.541 nan 8.250 nan 0.000 0.465 115 T N -1.621 112.986 114.554 0.088 0.000 3.088 115 T HA 0.133 4.482 4.350 -0.001 0.000 0.259 115 T C 0.644 175.319 174.700 -0.041 0.000 1.122 115 T CA 0.286 62.398 62.100 0.020 0.000 1.095 115 T CB -0.214 68.662 68.868 0.013 0.000 0.930 115 T HN 0.424 nan 8.240 nan 0.000 0.508 116 K N -0.413 119.940 120.400 -0.079 0.000 3.547 116 K HA -0.206 4.114 4.320 -0.001 0.000 0.309 116 K C 1.154 177.713 176.600 -0.069 0.000 1.324 116 K CA 1.356 57.508 56.287 -0.226 0.000 0.988 116 K CB -1.101 31.162 32.500 -0.396 0.000 1.261 116 K HN 0.386 nan 8.250 nan 0.000 0.444 117 R N 0.363 120.851 120.500 -0.020 0.000 2.476 117 R HA 0.233 4.573 4.340 -0.001 0.000 0.276 117 R C 0.172 176.419 176.300 -0.087 0.000 0.941 117 R CA -0.143 55.953 56.100 -0.007 0.000 1.088 117 R CB 0.732 31.033 30.300 0.002 0.000 1.216 117 R HN 0.044 nan 8.270 nan 0.000 0.533 118 R N -0.067 120.361 120.500 -0.120 0.000 2.651 118 R HA 0.247 4.586 4.340 -0.001 0.000 0.278 118 R C -1.380 174.834 176.300 -0.144 0.000 1.010 118 R CA -0.728 55.288 56.100 -0.139 0.000 0.896 118 R CB 1.111 31.394 30.300 -0.028 0.000 1.211 118 R HN -0.135 nan 8.270 nan 0.000 0.456 119 Y N 1.233 121.556 120.300 0.040 0.000 2.480 119 Y HA 0.018 4.567 4.550 -0.001 0.000 0.338 119 Y C 0.635 176.545 175.900 0.017 0.000 1.220 119 Y CA 0.111 58.226 58.100 0.025 0.000 1.430 119 Y CB 0.455 38.909 38.460 -0.011 0.000 1.311 119 Y HN 0.492 nan 8.280 nan 0.000 0.575 120 E N 2.887 123.211 120.200 0.206 0.000 2.292 120 E HA 0.076 4.425 4.350 -0.001 0.000 0.265 120 E C -1.091 175.540 176.600 0.052 0.000 1.093 120 E CA -0.062 56.424 56.400 0.143 0.000 0.922 120 E CB 0.072 29.884 29.700 0.186 0.000 1.001 120 E HN 0.273 nan 8.360 nan 0.000 0.444 121 M N 5.367 124.980 119.600 0.022 0.000 2.084 121 M HA 0.233 4.712 4.480 -0.001 0.000 0.351 121 M C -0.909 175.223 176.300 -0.280 0.000 1.240 121 M CA -0.791 54.420 55.300 -0.149 0.000 1.083 121 M CB 0.173 32.707 32.600 -0.111 0.000 1.593 121 M HN 0.379 nan 8.290 nan 0.000 0.463 122 L N 4.750 125.718 121.223 -0.425 0.000 2.312 122 L HA 0.304 4.644 4.340 -0.001 0.000 0.281 122 L C 0.433 176.957 176.870 -0.578 0.000 1.070 122 L CA 0.090 54.659 54.840 -0.452 0.000 0.805 122 L CB 0.453 42.137 42.059 -0.626 0.000 1.174 122 L HN 0.461 nan 8.230 nan 0.000 0.434 123 H N 5.628 124.616 119.070 -0.136 0.000 2.736 123 H HA 0.291 4.847 4.556 -0.001 0.000 0.271 123 H C 0.318 175.623 175.328 -0.037 0.000 1.184 123 H CA -0.209 55.786 56.048 -0.087 0.000 1.378 123 H CB 1.168 30.906 29.762 -0.041 0.000 1.428 123 H HN 0.604 nan 8.280 nan 0.000 0.500 124 L N 0.872 122.080 121.223 -0.025 0.000 2.554 124 L HA 0.072 4.412 4.340 -0.001 0.000 0.225 124 L C 0.694 177.676 176.870 0.187 0.000 1.104 124 L CA 0.324 55.174 54.840 0.016 0.000 0.866 124 L CB 0.363 42.155 42.059 -0.445 0.000 1.047 124 L HN 0.305 nan 8.230 nan 0.000 0.468 125 T N 0.975 115.614 114.554 0.142 0.000 2.831 125 T HA 0.235 4.585 4.350 -0.001 0.000 0.291 125 T C 1.162 175.976 174.700 0.190 0.000 0.981 125 T CA 1.042 63.251 62.100 0.180 0.000 1.174 125 T CB 0.659 69.596 68.868 0.116 0.000 0.929 125 T HN 0.579 nan 8.240 nan 0.000 0.532 126 G N 2.292 111.141 108.800 0.081 0.000 2.157 126 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.248 126 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.248 126 G C -0.079 174.497 174.900 -0.539 0.000 0.979 126 G CA -0.231 44.727 45.100 -0.237 0.000 0.650 126 G HN 0.598 nan 8.290 nan 0.000 0.529 127 F N 0.164 120.256 119.950 0.238 0.000 2.764 127 F HA 0.738 5.265 4.527 -0.001 0.000 0.347 127 F C 0.313 176.334 175.800 0.368 0.000 1.151 127 F CA -0.593 57.567 58.000 0.267 0.000 1.021 127 F CB 1.169 40.324 39.000 0.259 0.000 1.438 127 F HN 0.244 nan 8.300 nan 0.000 0.516 128 E N 0.082 120.629 120.200 0.580 0.000 2.343 128 E HA 0.563 4.913 4.350 -0.001 0.000 0.270 128 E C -2.130 174.792 176.600 0.536 0.000 0.895 128 E CA -0.691 56.005 56.400 0.493 0.000 0.767 128 E CB 2.998 32.896 29.700 0.329 0.000 1.248 128 E HN 0.441 nan 8.360 nan 0.000 0.440 129 F N 1.255 121.423 119.950 0.363 0.000 2.529 129 F HA 0.539 5.065 4.527 -0.001 0.000 0.320 129 F C -1.230 174.718 175.800 0.247 0.000 1.118 129 F CA -0.125 58.083 58.000 0.346 0.000 0.915 129 F CB 2.448 41.628 39.000 0.299 0.000 1.161 129 F HN 0.510 nan 8.300 nan 0.000 0.445 130 T N 6.579 121.046 114.554 -0.145 0.000 2.909 130 T HA 0.710 5.059 4.350 -0.001 0.000 0.299 130 T C -1.524 173.153 174.700 -0.038 0.000 1.073 130 T CA -0.384 61.683 62.100 -0.054 0.000 0.999 130 T CB 1.583 70.418 68.868 -0.056 0.000 1.098 130 T HN 0.479 nan 8.240 nan 0.000 0.477 131 F N -0.646 119.240 119.950 -0.107 0.000 2.668 131 F HA 0.768 5.294 4.527 -0.001 0.000 0.309 131 F C -1.527 174.222 175.800 -0.085 0.000 1.117 131 F CA -1.259 56.692 58.000 -0.082 0.000 0.951 131 F CB 0.965 39.951 39.000 -0.024 0.000 1.323 131 F HN 0.255 nan 8.300 nan 0.000 0.451 132 D N 1.358 121.765 120.400 0.012 0.000 2.181 132 D HA 0.613 5.253 4.640 -0.001 0.000 0.248 132 D C -1.081 175.205 176.300 -0.022 0.000 1.020 132 D CA -0.382 53.552 54.000 -0.109 0.000 0.891 132 D CB 2.583 43.360 40.800 -0.038 0.000 1.187 132 D HN 0.609 nan 8.370 nan 0.000 0.443 133 V N 0.674 120.429 119.914 -0.265 0.000 2.971 133 V HA 0.308 4.428 4.120 -0.001 0.000 0.309 133 V C -1.809 174.090 176.094 -0.325 0.000 1.130 133 V CA -0.721 61.435 62.300 -0.241 0.000 0.964 133 V CB 2.594 34.211 31.823 -0.344 0.000 1.029 133 V HN 0.468 nan 8.190 nan 0.000 0.427 134 D N 4.328 124.631 120.400 -0.162 0.000 2.453 134 D HA 0.613 5.252 4.640 -0.001 0.000 0.238 134 D C 0.239 176.536 176.300 -0.005 0.000 1.088 134 D CA 0.161 54.112 54.000 -0.082 0.000 0.854 134 D CB 1.932 42.708 40.800 -0.040 0.000 1.076 134 D HN 0.724 nan 8.370 nan 0.000 0.533 135 A N 2.819 125.695 122.820 0.092 0.000 2.465 135 A HA 0.081 4.401 4.320 -0.001 0.000 0.255 135 A C 1.743 179.417 177.584 0.150 0.000 1.274 135 A CA 0.417 52.582 52.037 0.213 0.000 0.920 135 A CB -0.300 18.975 19.000 0.458 0.000 1.033 135 A HN 0.583 nan 8.150 nan 0.000 0.516 136 T N -1.381 113.233 114.554 0.101 0.000 2.803 136 T HA -0.121 4.229 4.350 -0.001 0.000 0.269 136 T C 1.224 175.958 174.700 0.057 0.000 1.052 136 T CA 1.490 63.633 62.100 0.072 0.000 1.136 136 T CB -0.368 68.534 68.868 0.056 0.000 0.864 136 T HN 0.409 nan 8.240 nan 0.000 0.467 137 K N 1.124 121.558 120.400 0.057 0.000 2.684 137 K HA 0.354 4.673 4.320 -0.001 0.000 0.215 137 K C -0.461 176.167 176.600 0.047 0.000 1.073 137 K CA -0.094 56.225 56.287 0.053 0.000 1.197 137 K CB 0.011 32.546 32.500 0.059 0.000 0.955 137 K HN 0.425 nan 8.250 nan 0.000 0.473 138 L N 3.042 124.294 121.223 0.047 0.000 2.384 138 L HA 0.312 4.651 4.340 -0.001 0.000 0.261 138 L C -2.306 174.568 176.870 0.006 0.000 1.024 138 L CA -1.911 52.945 54.840 0.028 0.000 0.899 138 L CB 1.001 43.095 42.059 0.059 0.000 1.243 138 L HN -0.044 nan 8.230 nan 0.000 0.449 139 P HA 0.110 nan 4.420 nan 0.000 0.279 139 P C -0.083 177.180 177.300 -0.062 0.000 1.282 139 P CA -0.657 62.428 63.100 -0.025 0.000 0.788 139 P CB 0.755 32.447 31.700 -0.013 0.000 1.139 140 c N -0.361 118.192 118.600 -0.078 0.000 2.348 140 c HA 0.243 4.812 4.570 -0.001 0.000 0.391 140 c C 2.066 176.076 174.090 -0.133 0.000 1.463 140 c CA 2.094 58.352 56.329 -0.118 0.000 1.550 140 c CB -1.782 40.664 42.510 -0.106 0.000 2.539 140 c HN 0.985 nan 8.230 nan 0.000 0.588 141 G N 3.012 111.693 108.800 -0.198 0.000 2.253 141 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.251 141 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.251 141 G C 0.078 174.846 174.900 -0.221 0.000 0.998 141 G CA 0.243 45.214 45.100 -0.216 0.000 0.621 141 G HN 0.592 nan 8.290 nan 0.000 0.524 142 M N 0.784 120.266 119.600 -0.197 0.000 2.235 142 M HA 0.440 4.919 4.480 -0.001 0.000 0.351 142 M C 0.030 176.114 176.300 -0.360 0.000 1.178 142 M CA -0.818 54.338 55.300 -0.240 0.000 1.143 142 M CB 1.122 33.628 32.600 -0.156 0.000 1.530 142 M HN 0.234 nan 8.290 nan 0.000 0.461 143 N N 1.846 120.252 118.700 -0.491 0.000 2.524 143 N HA 0.233 4.972 4.740 -0.001 0.000 0.261 143 N C -1.393 174.006 175.510 -0.184 0.000 0.998 143 N CA -0.164 52.588 53.050 -0.496 0.000 0.915 143 N CB 1.074 38.970 38.487 -0.986 0.000 1.187 143 N HN 0.627 nan 8.380 nan 0.000 0.507 144 S N 2.262 117.976 115.700 0.023 0.000 2.475 144 S HA 0.823 5.292 4.470 -0.001 0.000 0.281 144 S C -0.111 174.779 174.600 0.483 0.000 1.198 144 S CA -0.743 57.651 58.200 0.322 0.000 1.063 144 S CB 1.299 64.767 63.200 0.447 0.000 0.972 144 S HN 0.608 nan 8.310 nan 0.000 0.486 145 A N 3.403 126.605 122.820 0.637 0.000 2.374 145 A HA 0.844 5.163 4.320 -0.001 0.000 0.317 145 A C -0.944 177.033 177.584 0.655 0.000 1.094 145 A CA -0.931 51.504 52.037 0.664 0.000 0.765 145 A CB 1.385 20.751 19.000 0.610 0.000 1.268 145 A HN 1.222 nan 8.150 nan 0.000 0.438 146 L N 2.882 124.437 121.223 0.554 0.000 2.541 146 L HA 0.730 5.070 4.340 -0.001 0.000 0.266 146 L C -1.691 175.306 176.870 0.211 0.000 0.966 146 L CA -0.541 54.341 54.840 0.071 0.000 0.871 146 L CB 1.333 43.023 42.059 -0.616 0.000 1.232 146 L HN 0.960 nan 8.230 nan 0.000 0.408 147 Y N 3.022 123.284 120.300 -0.063 0.000 2.670 147 Y HA 0.753 5.302 4.550 -0.001 0.000 0.334 147 Y C -2.030 173.804 175.900 -0.109 0.000 1.185 147 Y CA -1.570 56.512 58.100 -0.030 0.000 1.053 147 Y CB 1.256 39.775 38.460 0.098 0.000 1.298 147 Y HN 0.319 nan 8.280 nan 0.000 0.459 148 L N 2.013 123.224 121.223 -0.020 0.000 2.346 148 L HA 0.774 5.113 4.340 -0.001 0.000 0.276 148 L C -0.451 176.384 176.870 -0.059 0.000 1.006 148 L CA -0.797 53.939 54.840 -0.174 0.000 0.817 148 L CB 2.127 44.054 42.059 -0.221 0.000 1.272 148 L HN 0.733 nan 8.230 nan 0.000 0.421 149 S N 0.452 116.054 115.700 -0.164 0.000 2.542 149 S HA 0.227 4.696 4.470 -0.001 0.000 0.293 149 S C -0.358 174.121 174.600 -0.202 0.000 1.089 149 S CA -0.634 57.478 58.200 -0.147 0.000 0.961 149 S CB 2.053 65.133 63.200 -0.200 0.000 1.062 149 S HN 0.595 nan 8.310 nan 0.000 0.483 150 E N 2.703 122.807 120.200 -0.160 0.000 2.148 150 E HA 0.157 4.506 4.350 -0.001 0.000 0.308 150 E C -0.523 175.996 176.600 -0.136 0.000 1.278 150 E CA -0.017 56.298 56.400 -0.142 0.000 1.368 150 E CB -0.075 29.567 29.700 -0.097 0.000 1.229 150 E HN 0.475 nan 8.360 nan 0.000 0.494 151 M N 1.117 120.607 119.600 -0.184 0.000 2.291 151 M HA 0.146 4.625 4.480 -0.001 0.000 0.324 151 M C 0.517 176.809 176.300 -0.013 0.000 1.148 151 M CA -0.538 54.676 55.300 -0.143 0.000 1.104 151 M CB 0.854 33.261 32.600 -0.322 0.000 1.483 151 M HN 0.266 nan 8.290 nan 0.000 0.467 152 H N 2.309 121.381 119.070 0.003 0.000 2.764 152 H HA 0.110 4.666 4.556 -0.001 0.000 0.341 152 H C -2.047 173.372 175.328 0.153 0.000 1.072 152 H CA -1.189 54.895 56.048 0.059 0.000 1.444 152 H CB 1.135 30.932 29.762 0.059 0.000 1.458 152 H HN 0.331 nan 8.280 nan 0.000 0.572 153 P HA -0.103 nan 4.420 nan 0.000 0.220 153 P C 1.035 178.419 177.300 0.141 0.000 1.148 153 P CA 1.695 64.835 63.100 0.066 0.000 0.803 153 P CB 0.137 31.786 31.700 -0.086 0.000 0.782 154 T N -5.585 109.141 114.554 0.285 0.000 3.145 154 T HA 0.405 4.755 4.350 -0.001 0.000 0.255 154 T C 1.321 176.093 174.700 0.120 0.000 1.039 154 T CA 0.177 62.358 62.100 0.136 0.000 0.928 154 T CB -0.942 68.019 68.868 0.155 0.000 1.029 154 T HN 0.209 nan 8.240 nan 0.000 0.554 155 G N 1.368 110.343 108.800 0.291 0.000 2.198 155 G HA2 0.053 4.013 3.960 -0.001 0.000 0.260 155 G HA3 0.053 4.013 3.960 -0.001 0.000 0.260 155 G C 0.656 175.600 174.900 0.075 0.000 1.025 155 G CA 0.269 45.536 45.100 0.278 0.000 0.769 155 G HN 1.898 nan 8.290 nan 0.000 0.507 156 A N -1.536 121.190 122.820 -0.156 0.000 2.800 156 A HA -0.143 4.177 4.320 -0.001 0.000 0.292 156 A C 0.826 178.285 177.584 -0.208 0.000 1.474 156 A CA 2.384 54.101 52.037 -0.534 0.000 0.744 156 A CB -1.693 17.096 19.000 -0.351 0.000 1.044 156 A HN 1.992 nan 8.150 nan 0.000 0.489 157 K N 0.504 120.841 120.400 -0.105 0.000 2.484 157 K HA 0.380 4.699 4.320 -0.001 0.000 0.280 157 K C 0.560 177.119 176.600 -0.068 0.000 1.013 157 K CA 0.923 57.183 56.287 -0.045 0.000 1.029 157 K CB 0.151 32.645 32.500 -0.010 0.000 0.902 157 K HN 1.447 nan 8.250 nan 0.000 0.481 158 S N 1.955 117.621 115.700 -0.057 0.000 2.643 158 S HA 0.155 4.624 4.470 -0.001 0.000 0.270 158 S C 0.603 175.142 174.600 -0.101 0.000 1.166 158 S CA -0.892 57.263 58.200 -0.076 0.000 0.815 158 S CB 1.157 64.315 63.200 -0.069 0.000 1.139 158 S HN 0.772 nan 8.310 nan 0.000 0.472 159 K N -0.120 120.170 120.400 -0.184 0.000 2.066 159 K HA -0.250 4.070 4.320 -0.001 0.000 0.221 159 K C 0.928 177.352 176.600 -0.294 0.000 1.056 159 K CA 2.564 58.651 56.287 -0.334 0.000 0.950 159 K CB -0.549 31.594 32.500 -0.595 0.000 0.726 159 K HN 0.709 nan 8.250 nan 0.000 0.456 160 Y N -0.901 119.386 120.300 -0.021 0.000 2.457 160 Y HA 0.160 4.710 4.550 -0.000 0.000 0.263 160 Y C 0.466 176.356 175.900 -0.017 0.000 1.164 160 Y CA -0.134 57.958 58.100 -0.015 0.000 1.274 160 Y CB 0.274 38.733 38.460 -0.001 0.000 1.097 160 Y HN 0.143 nan 8.280 nan 0.000 0.523 161 N N 1.144 119.891 118.700 0.079 0.000 2.886 161 N HA 0.183 4.923 4.740 -0.001 0.000 0.285 161 N C -2.244 173.259 175.510 -0.012 0.000 1.706 161 N CA -2.363 50.704 53.050 0.028 0.000 0.904 161 N CB 0.715 39.223 38.487 0.036 0.000 1.224 161 N HN -0.085 nan 8.380 nan 0.000 0.488 162 P HA 0.024 nan 4.420 nan 0.000 0.223 162 P C 1.293 178.581 177.300 -0.020 0.000 1.151 162 P CA 0.646 63.723 63.100 -0.040 0.000 0.787 162 P CB 0.233 31.901 31.700 -0.053 0.000 0.788 163 G N 0.082 108.861 108.800 -0.035 0.000 2.414 163 G HA2 0.105 4.064 3.960 -0.001 0.000 0.215 163 G HA3 0.105 4.064 3.960 -0.001 0.000 0.215 163 G C 1.060 176.095 174.900 0.225 0.000 1.188 163 G CA 0.905 46.057 45.100 0.087 0.000 0.783 163 G HN 0.571 nan 8.290 nan 0.000 0.537 164 G N -0.155 108.716 108.800 0.119 0.000 2.575 164 G HA2 0.060 4.019 3.960 -0.001 0.000 0.267 164 G HA3 0.060 4.019 3.960 -0.001 0.000 0.267 164 G C 1.389 176.365 174.900 0.127 0.000 1.264 164 G CA 1.548 46.706 45.100 0.097 0.000 0.935 164 G HN 1.340 nan 8.290 nan 0.000 0.568 165 A N -1.735 121.070 122.820 -0.025 0.000 2.019 165 A HA 0.063 4.383 4.320 -0.001 0.000 0.219 165 A C 2.114 179.673 177.584 -0.042 0.000 1.164 165 A CA 2.453 54.325 52.037 -0.275 0.000 0.644 165 A CB -0.497 17.955 19.000 -0.913 0.000 0.805 165 A HN 1.381 nan 8.150 nan 0.000 0.449 166 Y N -1.435 118.824 120.300 -0.069 0.000 2.315 166 Y HA -0.224 4.325 4.550 -0.001 0.000 0.288 166 Y C 1.286 177.167 175.900 -0.033 0.000 1.154 166 Y CA 1.858 59.930 58.100 -0.048 0.000 1.229 166 Y CB -0.124 38.311 38.460 -0.041 0.000 0.980 166 Y HN 0.425 nan 8.280 nan 0.000 0.540 167 Y N -0.838 119.589 120.300 0.211 0.000 2.584 167 Y HA 0.319 4.869 4.550 -0.001 0.000 0.254 167 Y C 1.481 177.400 175.900 0.033 0.000 1.177 167 Y CA 0.086 58.190 58.100 0.006 0.000 1.216 167 Y CB 0.666 39.053 38.460 -0.122 0.000 1.172 167 Y HN 0.081 nan 8.280 nan 0.000 0.529 168 G N 1.392 110.400 108.800 0.346 0.000 2.176 168 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.252 168 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.252 168 G C 0.330 175.527 174.900 0.494 0.000 1.024 168 G CA 0.373 45.802 45.100 0.548 0.000 0.755 168 G HN 0.428 nan 8.290 nan 0.000 0.507 169 T N -2.835 111.931 114.554 0.353 0.000 2.813 169 T HA 0.599 4.949 4.350 -0.001 0.000 0.297 169 T C 1.614 176.485 174.700 0.285 0.000 1.036 169 T CA 0.894 63.154 62.100 0.266 0.000 1.044 169 T CB 1.773 70.738 68.868 0.161 0.000 0.993 169 T HN 2.131 nan 8.240 nan 0.000 0.535 170 G N -0.095 108.829 108.800 0.207 0.000 2.141 170 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.231 170 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.231 170 G C -0.187 174.748 174.900 0.058 0.000 0.984 170 G CA 0.012 45.195 45.100 0.139 0.000 0.660 170 G HN 1.141 nan 8.290 nan 0.000 0.525 171 Y N 1.453 121.745 120.300 -0.014 0.000 2.702 171 Y HA 0.352 4.902 4.550 -0.001 0.000 0.336 171 Y C 1.044 176.954 175.900 0.016 0.000 1.235 171 Y CA 0.210 58.269 58.100 -0.067 0.000 1.492 171 Y CB 0.319 38.842 38.460 0.105 0.000 1.308 171 Y HN 0.955 nan 8.280 nan 0.000 0.589 172 c N 3.986 121.993 118.600 -0.987 0.000 3.311 172 c HA 0.882 5.451 4.570 -0.001 0.000 0.325 172 c C -1.358 172.226 174.090 -0.845 0.000 1.352 172 c CA -0.504 55.417 56.329 -0.681 0.000 1.308 172 c CB 1.274 43.607 42.510 -0.295 0.000 1.619 172 c HN 0.976 nan 8.230 nan 0.000 0.469 173 D N -0.362 119.782 120.400 -0.427 0.000 2.779 173 D HA 0.568 5.207 4.640 -0.001 0.000 0.331 173 D C 0.294 176.466 176.300 -0.212 0.000 1.331 173 D CA -0.042 53.800 54.000 -0.263 0.000 0.866 173 D CB 0.957 41.688 40.800 -0.116 0.000 1.409 173 D HN 1.061 nan 8.370 nan 0.000 0.486 174 A N -0.883 121.806 122.820 -0.219 0.000 2.235 174 A HA -0.030 4.289 4.320 -0.001 0.000 0.208 174 A C 1.231 178.665 177.584 -0.250 0.000 1.172 174 A CA 0.740 52.661 52.037 -0.193 0.000 0.786 174 A CB -0.523 18.384 19.000 -0.155 0.000 0.804 174 A HN 0.360 nan 8.150 nan 0.000 0.479 175 Q N -1.930 117.630 119.800 -0.400 0.000 2.425 175 Q HA 0.070 4.409 4.340 -0.001 0.000 0.204 175 Q C 0.691 176.331 176.000 -0.600 0.000 0.933 175 Q CA 0.496 55.914 55.803 -0.641 0.000 0.939 175 Q CB -0.665 27.275 28.738 -1.331 0.000 1.044 175 Q HN 0.639 nan 8.270 nan 0.000 0.513 176 c N 1.628 120.012 118.600 -0.360 0.000 4.268 176 c HA -0.182 4.388 4.570 -0.001 0.000 0.299 176 c C 0.132 174.148 174.090 -0.122 0.000 1.429 176 c CA -0.622 55.600 56.329 -0.179 0.000 2.018 176 c CB -3.064 39.382 42.510 -0.107 0.000 1.277 176 c HN 0.256 nan 8.230 nan 0.000 0.767 177 F N -0.242 119.700 119.950 -0.012 0.000 2.506 177 F HA 0.356 4.882 4.527 -0.001 0.000 0.351 177 F C 0.856 176.555 175.800 -0.168 0.000 1.136 177 F CA -0.087 57.850 58.000 -0.105 0.000 1.298 177 F CB 0.317 39.301 39.000 -0.026 0.000 1.145 177 F HN -0.011 nan 8.300 nan 0.000 0.593 178 V N 2.422 122.287 119.914 -0.081 0.000 2.427 178 V HA 0.311 4.430 4.120 -0.001 0.000 0.268 178 V C 0.198 176.154 176.094 -0.229 0.000 1.046 178 V CA -0.438 61.775 62.300 -0.145 0.000 0.970 178 V CB 0.377 32.100 31.823 -0.167 0.000 1.001 178 V HN 0.890 nan 8.190 nan 0.000 0.476 179 T N 3.483 117.992 114.554 -0.076 0.000 2.908 179 T HA 0.496 4.846 4.350 -0.001 0.000 0.290 179 T C -1.865 172.846 174.700 0.018 0.000 1.034 179 T CA -2.154 59.946 62.100 -0.001 0.000 1.010 179 T CB 2.373 71.343 68.868 0.170 0.000 1.068 179 T HN 0.382 nan 8.240 nan 0.000 0.481 180 P HA 0.107 nan 4.420 nan 0.000 0.226 180 P C -0.391 176.743 177.300 -0.277 0.000 1.153 180 P CA 0.531 63.591 63.100 -0.067 0.000 0.777 180 P CB -0.042 31.678 31.700 0.034 0.000 0.794 181 F N -0.337 119.633 119.950 0.033 0.000 2.551 181 F HA 0.495 5.022 4.527 -0.001 0.000 0.316 181 F C 0.478 176.306 175.800 0.047 0.000 1.089 181 F CA -1.083 56.935 58.000 0.030 0.000 0.915 181 F CB 1.815 40.837 39.000 0.037 0.000 1.186 181 F HN -0.368 nan 8.300 nan 0.000 0.456 182 I N 2.794 123.466 120.570 0.169 0.000 2.499 182 I HA 0.274 4.443 4.170 -0.001 0.000 0.288 182 I C -0.463 175.717 176.117 0.106 0.000 1.048 182 I CA -0.866 60.504 61.300 0.116 0.000 1.062 182 I CB 1.721 39.742 38.000 0.036 0.000 1.238 182 I HN 0.585 nan 8.210 nan 0.000 0.426 183 N N 4.556 123.317 118.700 0.102 0.000 2.721 183 N HA -0.194 4.546 4.740 -0.001 0.000 0.249 183 N C 0.905 176.471 175.510 0.093 0.000 1.072 183 N CA 1.437 54.531 53.050 0.073 0.000 0.710 183 N CB -0.837 37.658 38.487 0.014 0.000 0.993 183 N HN 1.177 nan 8.380 nan 0.000 0.547 184 G N -1.772 107.115 108.800 0.146 0.000 2.155 184 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.257 184 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.257 184 G C -0.028 175.015 174.900 0.239 0.000 0.983 184 G CA 0.761 45.945 45.100 0.140 0.000 0.676 184 G HN 0.459 nan 8.290 nan 0.000 0.528 185 L N 0.080 121.465 121.223 0.270 0.000 2.362 185 L HA 0.697 5.036 4.340 -0.001 0.000 0.271 185 L C 1.173 178.104 176.870 0.102 0.000 1.002 185 L CA -0.848 54.121 54.840 0.216 0.000 0.818 185 L CB 1.888 44.007 42.059 0.099 0.000 1.298 185 L HN 0.149 nan 8.230 nan 0.000 0.420 186 G N 0.283 109.011 108.800 -0.120 0.000 2.272 186 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.247 186 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.247 186 G C 0.128 174.839 174.900 -0.316 0.000 1.272 186 G CA -0.065 44.708 45.100 -0.545 0.000 0.921 186 G HN 0.684 nan 8.290 nan 0.000 0.495 187 N N 2.847 121.343 118.700 -0.340 0.000 3.298 187 N HA 0.040 4.779 4.740 -0.001 0.000 0.292 187 N C 1.684 177.088 175.510 -0.177 0.000 1.271 187 N CA -0.766 52.168 53.050 -0.193 0.000 1.184 187 N CB -0.024 38.373 38.487 -0.149 0.000 1.452 187 N HN 0.310 nan 8.380 nan 0.000 0.534 188 I N 0.436 120.909 120.570 -0.163 0.000 2.264 188 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 188 I C 1.279 177.332 176.117 -0.105 0.000 1.111 188 I CA 1.308 62.526 61.300 -0.136 0.000 1.382 188 I CB -0.642 37.288 38.000 -0.116 0.000 1.060 188 I HN 0.525 nan 8.210 nan 0.000 0.418 189 E N 0.325 120.467 120.200 -0.095 0.000 2.489 189 E HA 0.191 4.541 4.350 -0.001 0.000 0.193 189 E C 1.165 177.718 176.600 -0.078 0.000 1.057 189 E CA 0.429 56.782 56.400 -0.079 0.000 0.866 189 E CB 0.034 29.690 29.700 -0.073 0.000 0.916 189 E HN 0.570 nan 8.360 nan 0.000 0.500 190 G N 2.761 111.506 108.800 -0.090 0.000 2.246 190 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.273 190 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.273 190 G C 0.016 174.868 174.900 -0.079 0.000 1.055 190 G CA 0.326 45.374 45.100 -0.086 0.000 0.851 190 G HN 0.133 nan 8.290 nan 0.000 0.500 191 K N -0.253 120.096 120.400 -0.085 0.000 2.138 191 K HA 0.507 4.827 4.320 -0.001 0.000 0.251 191 K C 1.115 177.671 176.600 -0.074 0.000 1.015 191 K CA 0.040 56.275 56.287 -0.086 0.000 0.917 191 K CB 0.783 33.213 32.500 -0.116 0.000 1.021 191 K HN 0.282 nan 8.250 nan 0.000 0.485 192 G N -0.141 108.621 108.800 -0.065 0.000 2.425 192 G HA2 0.139 4.099 3.960 -0.001 0.000 0.302 192 G HA3 0.139 4.099 3.960 -0.001 0.000 0.302 192 G C -0.750 174.124 174.900 -0.043 0.000 1.159 192 G CA -0.392 44.683 45.100 -0.042 0.000 0.865 192 G HN 0.355 nan 8.290 nan 0.000 0.515 193 S N 0.147 115.839 115.700 -0.014 0.000 2.543 193 S HA 0.369 4.839 4.470 -0.001 0.000 0.299 193 S C -0.034 174.535 174.600 -0.052 0.000 1.125 193 S CA -0.739 57.450 58.200 -0.020 0.000 1.098 193 S CB -0.790 62.427 63.200 0.028 0.000 1.063 193 S HN 0.608 nan 8.310 nan 0.000 0.493 194 c N 4.559 123.142 118.600 -0.029 0.000 2.341 194 c HA 0.887 5.457 4.570 -0.001 0.000 0.338 194 c C 0.425 174.493 174.090 -0.037 0.000 1.257 194 c CA -0.896 55.417 56.329 -0.026 0.000 1.883 194 c CB -0.931 41.626 42.510 0.077 0.000 2.334 194 c HN 1.001 nan 8.230 nan 0.000 0.524 195 c N 2.222 120.770 118.600 -0.087 0.000 3.307 195 c HA 0.470 5.039 4.570 -0.001 0.000 0.333 195 c C -0.864 173.178 174.090 -0.080 0.000 1.291 195 c CA -1.016 55.266 56.329 -0.078 0.000 1.273 195 c CB 0.352 42.801 42.510 -0.102 0.000 1.580 195 c HN 0.837 nan 8.230 nan 0.000 0.481 196 N N 1.564 120.229 118.700 -0.058 0.000 2.353 196 N HA 0.256 4.996 4.740 -0.001 0.000 0.248 196 N C -0.233 175.262 175.510 -0.025 0.000 1.240 196 N CA 0.846 53.878 53.050 -0.030 0.000 0.862 196 N CB 0.644 39.112 38.487 -0.031 0.000 1.086 196 N HN 0.807 nan 8.380 nan 0.000 0.453 197 S N 1.663 117.382 115.700 0.032 0.000 2.614 197 S HA 0.342 4.811 4.470 -0.001 0.000 0.288 197 S C -0.592 174.102 174.600 0.157 0.000 1.137 197 S CA -0.684 57.553 58.200 0.061 0.000 0.992 197 S CB 1.706 64.891 63.200 -0.026 0.000 1.026 197 S HN 0.502 nan 8.310 nan 0.000 0.486 198 M N 3.441 123.134 119.600 0.155 0.000 2.047 198 M HA 0.431 4.911 4.480 -0.001 0.000 0.342 198 M C -1.623 174.834 176.300 0.261 0.000 1.058 198 M CA -0.587 54.835 55.300 0.204 0.000 0.991 198 M CB 0.221 32.891 32.600 0.116 0.000 1.474 198 M HN 0.257 nan 8.290 nan 0.000 0.419 199 D N 6.239 126.829 120.400 0.318 0.000 2.453 199 D HA 0.212 4.851 4.640 -0.001 0.000 0.223 199 D C 1.218 177.718 176.300 0.334 0.000 1.183 199 D CA 0.166 54.366 54.000 0.334 0.000 0.933 199 D CB 0.163 41.174 40.800 0.352 0.000 1.038 199 D HN 0.676 nan 8.370 nan 0.000 0.513 200 I N 0.396 121.157 120.570 0.318 0.000 2.163 200 I HA -0.110 4.060 4.170 -0.001 0.000 0.243 200 I C 0.927 177.331 176.117 0.480 0.000 1.085 200 I CA 0.991 62.490 61.300 0.331 0.000 1.347 200 I CB 0.214 38.340 38.000 0.210 0.000 1.044 200 I HN 0.373 nan 8.210 nan 0.000 0.408 201 W N 2.101 123.571 121.300 0.282 0.000 2.968 201 W HA 0.449 5.108 4.660 -0.001 0.000 0.337 201 W C -1.585 175.149 176.519 0.359 0.000 1.060 201 W CA -0.568 56.993 57.345 0.360 0.000 1.240 201 W CB 1.541 31.268 29.460 0.445 0.000 1.370 201 W HN -0.056 nan 8.180 nan 0.000 0.459 202 E N 4.220 124.463 120.200 0.071 0.000 2.255 202 E HA 0.670 5.019 4.350 -0.001 0.000 0.256 202 E C -0.778 175.588 176.600 -0.390 0.000 0.887 202 E CA -0.350 56.030 56.400 -0.034 0.000 0.782 202 E CB 1.938 31.805 29.700 0.279 0.000 1.214 202 E HN 0.472 nan 8.360 nan 0.000 0.417 203 A N 3.220 125.653 122.820 -0.646 0.000 2.601 203 A HA 0.680 5.000 4.320 -0.001 0.000 0.291 203 A C -1.389 176.008 177.584 -0.311 0.000 1.075 203 A CA -0.921 50.707 52.037 -0.683 0.000 0.671 203 A CB 1.420 19.528 19.000 -1.487 0.000 1.277 203 A HN 0.659 nan 8.150 nan 0.000 0.417 204 N N -1.350 117.270 118.700 -0.134 0.000 3.343 204 N HA 0.467 5.207 4.740 -0.001 0.000 0.330 204 N C 0.545 176.166 175.510 0.185 0.000 1.560 204 N CA 0.106 53.173 53.050 0.028 0.000 0.752 204 N CB 0.459 38.904 38.487 -0.070 0.000 1.863 204 N HN 0.759 nan 8.380 nan 0.000 0.636 205 S N -1.812 113.961 115.700 0.121 0.000 2.607 205 S HA 0.099 4.569 4.470 -0.001 0.000 0.224 205 S C 0.747 175.337 174.600 -0.018 0.000 0.969 205 S CA 0.065 58.311 58.200 0.075 0.000 0.927 205 S CB -0.315 62.900 63.200 0.024 0.000 0.772 205 S HN 0.458 nan 8.310 nan 0.000 0.533 206 R N 1.023 121.546 120.500 0.037 0.000 2.279 206 R HA 0.572 4.912 4.340 -0.001 0.000 0.195 206 R C 0.439 176.811 176.300 0.120 0.000 0.905 206 R CA 0.719 56.809 56.100 -0.017 0.000 1.044 206 R CB -0.108 30.139 30.300 -0.088 0.000 1.056 206 R HN 0.466 nan 8.270 nan 0.000 0.535 207 A N 0.196 123.121 122.820 0.176 0.000 2.589 207 A HA 0.572 4.892 4.320 -0.001 0.000 0.296 207 A C -1.243 176.192 177.584 -0.248 0.000 1.062 207 A CA -0.426 51.633 52.037 0.038 0.000 0.686 207 A CB 1.867 20.815 19.000 -0.086 0.000 1.282 207 A HN -0.036 nan 8.150 nan 0.000 0.404 208 S N 0.262 115.664 115.700 -0.497 0.000 2.605 208 S HA 0.642 5.112 4.470 -0.001 0.000 0.308 208 S C -1.194 173.344 174.600 -0.102 0.000 1.113 208 S CA -0.312 57.567 58.200 -0.534 0.000 1.049 208 S CB 0.644 63.289 63.200 -0.925 0.000 1.001 208 S HN 1.099 nan 8.310 nan 0.000 0.480 209 H N 2.728 121.740 119.070 -0.097 0.000 2.538 209 H HA 0.762 5.318 4.556 -0.001 0.000 0.353 209 H C -1.358 174.098 175.328 0.213 0.000 1.109 209 H CA -0.569 55.542 56.048 0.105 0.000 1.192 209 H CB 1.512 31.369 29.762 0.158 0.000 1.555 209 H HN 0.448 nan 8.280 nan 0.000 0.518 210 V N 3.320 123.254 119.914 0.034 0.000 2.656 210 V HA 0.828 4.948 4.120 -0.001 0.000 0.307 210 V C -0.699 175.371 176.094 -0.041 0.000 1.051 210 V CA -0.259 62.121 62.300 0.132 0.000 0.893 210 V CB 1.377 33.319 31.823 0.199 0.000 0.999 210 V HN 1.003 nan 8.190 nan 0.000 0.426 211 A N 6.089 128.974 122.820 0.109 0.000 2.480 211 A HA 0.823 5.142 4.320 -0.001 0.000 0.289 211 A C -3.204 174.475 177.584 0.159 0.000 1.044 211 A CA -1.234 50.838 52.037 0.059 0.000 0.761 211 A CB 2.018 21.074 19.000 0.094 0.000 1.289 211 A HN 0.533 nan 8.150 nan 0.000 0.401 212 P HA 0.321 nan 4.420 nan 0.000 0.279 212 P C -1.075 176.327 177.300 0.170 0.000 1.239 212 P CA 0.285 63.511 63.100 0.209 0.000 0.789 212 P CB 0.526 32.385 31.700 0.266 0.000 0.933 213 H N 0.757 119.948 119.070 0.202 0.000 2.970 213 H HA 0.226 4.781 4.556 -0.001 0.000 0.315 213 H C 0.235 175.628 175.328 0.108 0.000 0.992 213 H CA -0.461 55.685 56.048 0.164 0.000 1.363 213 H CB 1.453 31.250 29.762 0.058 0.000 1.532 213 H HN 0.381 nan 8.280 nan 0.000 0.514 214 T N 0.365 115.021 114.554 0.172 0.000 2.904 214 T HA 0.461 4.811 4.350 -0.001 0.000 0.290 214 T C 0.527 175.207 174.700 -0.033 0.000 1.018 214 T CA -0.512 61.584 62.100 -0.005 0.000 1.075 214 T CB 0.875 69.631 68.868 -0.186 0.000 0.986 214 T HN 0.480 nan 8.240 nan 0.000 0.523 215 c N 2.842 121.403 118.600 -0.066 0.000 2.802 215 c HA 0.544 5.113 4.570 -0.001 0.000 0.307 215 c C 1.205 175.223 174.090 -0.120 0.000 1.222 215 c CA -0.995 55.277 56.329 -0.095 0.000 1.580 215 c CB 1.340 43.798 42.510 -0.087 0.000 2.119 215 c HN 1.069 nan 8.230 nan 0.000 0.479 216 N N 0.531 119.143 118.700 -0.147 0.000 2.362 216 N HA 0.059 4.798 4.740 -0.001 0.000 0.211 216 N C -0.297 175.101 175.510 -0.186 0.000 1.170 216 N CA 0.263 53.221 53.050 -0.154 0.000 0.828 216 N CB -0.037 38.361 38.487 -0.148 0.000 1.034 216 N HN 0.478 nan 8.380 nan 0.000 0.475 217 K N 0.469 120.754 120.400 -0.192 0.000 2.426 217 K HA 0.361 4.680 4.320 -0.001 0.000 0.251 217 K C -0.482 176.061 176.600 -0.095 0.000 0.941 217 K CA -0.485 55.682 56.287 -0.200 0.000 0.808 217 K CB 2.448 34.729 32.500 -0.365 0.000 1.265 217 K HN 0.098 nan 8.250 nan 0.000 0.432 218 K N 0.679 121.047 120.400 -0.053 0.000 2.172 218 K HA 0.500 4.820 4.320 -0.001 0.000 0.276 218 K C 0.578 177.182 176.600 0.008 0.000 1.013 218 K CA -0.147 56.125 56.287 -0.024 0.000 0.913 218 K CB 1.059 33.549 32.500 -0.017 0.000 1.055 218 K HN 0.819 nan 8.250 nan 0.000 0.461 219 G N 2.111 110.908 108.800 -0.005 0.000 2.601 219 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.261 219 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.261 219 G C -0.572 174.342 174.900 0.023 0.000 1.289 219 G CA -0.529 44.574 45.100 0.006 0.000 0.920 219 G HN 0.598 nan 8.290 nan 0.000 0.571 220 L N 0.312 121.555 121.223 0.034 0.000 2.360 220 L HA 0.627 4.966 4.340 -0.001 0.000 0.276 220 L C -0.268 176.655 176.870 0.088 0.000 1.121 220 L CA -0.852 54.005 54.840 0.029 0.000 0.845 220 L CB 0.430 42.492 42.059 0.006 0.000 1.143 220 L HN 0.681 nan 8.230 nan 0.000 0.452 221 Y N 5.234 125.507 120.300 -0.044 0.000 2.350 221 Y HA 0.469 5.019 4.550 -0.001 0.000 0.338 221 Y C -1.103 174.774 175.900 -0.039 0.000 0.961 221 Y CA -0.952 57.126 58.100 -0.037 0.000 1.100 221 Y CB 1.371 39.805 38.460 -0.043 0.000 1.179 221 Y HN 0.462 nan 8.280 nan 0.000 0.454 222 L N 7.338 128.170 121.223 -0.652 0.000 2.295 222 L HA 0.298 4.638 4.340 -0.001 0.000 0.288 222 L C -0.035 176.447 176.870 -0.646 0.000 1.079 222 L CA -0.227 54.331 54.840 -0.471 0.000 0.830 222 L CB -0.090 41.781 42.059 -0.314 0.000 1.200 222 L HN 0.811 nan 8.230 nan 0.000 0.438 223 c N 1.787 120.218 118.600 -0.282 0.000 2.459 223 c HA 0.816 5.385 4.570 -0.001 0.000 0.374 223 c C 0.125 174.178 174.090 -0.061 0.000 1.241 223 c CA -0.840 55.448 56.329 -0.067 0.000 2.352 223 c CB 0.508 43.086 42.510 0.114 0.000 2.490 223 c HN 0.929 nan 8.230 nan 0.000 0.583 224 E N 2.181 122.376 120.200 -0.008 0.000 2.288 224 E HA 0.606 4.956 4.350 -0.001 0.000 0.268 224 E C 0.559 177.166 176.600 0.012 0.000 0.885 224 E CA -0.157 56.235 56.400 -0.014 0.000 0.767 224 E CB 1.403 31.086 29.700 -0.027 0.000 1.220 224 E HN 1.678 nan 8.360 nan 0.000 0.427 225 G N 2.894 111.695 108.800 0.003 0.000 2.651 225 G HA2 -0.451 3.508 3.960 -0.001 0.000 0.315 225 G HA3 -0.451 3.508 3.960 -0.001 0.000 0.315 225 G C 0.729 175.641 174.900 0.020 0.000 1.258 225 G CA 0.710 45.816 45.100 0.010 0.000 1.002 225 G HN 0.742 nan 8.290 nan 0.000 0.551 226 E N 0.992 121.207 120.200 0.025 0.000 2.267 226 E HA -0.082 4.267 4.350 -0.001 0.000 0.197 226 E C 2.377 178.995 176.600 0.031 0.000 0.998 226 E CA 1.172 57.590 56.400 0.030 0.000 0.830 226 E CB -0.136 29.580 29.700 0.027 0.000 0.751 226 E HN 0.714 nan 8.360 nan 0.000 0.491 227 E N -0.246 119.978 120.200 0.040 0.000 2.209 227 E HA -0.183 4.167 4.350 -0.001 0.000 0.196 227 E C 1.777 178.400 176.600 0.038 0.000 0.993 227 E CA 1.008 57.440 56.400 0.052 0.000 0.819 227 E CB -0.055 29.723 29.700 0.129 0.000 0.745 227 E HN 0.337 nan 8.360 nan 0.000 0.477 228 c N 0.546 119.164 118.600 0.030 0.000 2.618 228 c HA 0.337 4.907 4.570 -0.001 0.000 0.264 228 c C 1.390 175.481 174.090 0.002 0.000 1.334 228 c CA -0.503 55.831 56.329 0.008 0.000 1.731 228 c CB -1.044 41.467 42.510 0.001 0.000 1.852 228 c HN 0.328 nan 8.230 nan 0.000 0.566 229 A N -0.097 122.738 122.820 0.024 0.000 2.274 229 A HA 0.565 4.885 4.320 -0.001 0.000 0.297 229 A C 0.809 178.437 177.584 0.073 0.000 1.191 229 A CA -0.428 51.647 52.037 0.063 0.000 0.889 229 A CB -0.136 18.911 19.000 0.078 0.000 1.294 229 A HN 0.284 nan 8.150 nan 0.000 0.506 230 F N 0.470 120.421 119.950 0.002 0.000 2.161 230 F HA -0.153 4.374 4.527 -0.001 0.000 0.300 230 F C 2.295 178.096 175.800 0.002 0.000 1.089 230 F CA 2.361 60.363 58.000 0.002 0.000 1.282 230 F CB 0.259 39.265 39.000 0.010 0.000 1.010 230 F HN 0.649 nan 8.300 nan 0.000 0.485 231 E N -0.023 120.268 120.200 0.152 0.000 2.403 231 E HA 0.169 4.518 4.350 -0.001 0.000 0.187 231 E C 1.164 177.759 176.600 -0.008 0.000 1.073 231 E CA 0.508 56.951 56.400 0.072 0.000 0.888 231 E CB -0.613 29.160 29.700 0.121 0.000 1.035 231 E HN 0.397 nan 8.360 nan 0.000 0.471 232 G N 1.280 110.056 108.800 -0.040 0.000 2.829 232 G HA2 0.215 4.175 3.960 -0.001 0.000 0.173 232 G HA3 0.215 4.175 3.960 -0.001 0.000 0.173 232 G C 1.058 175.908 174.900 -0.084 0.000 1.476 232 G CA 0.328 45.402 45.100 -0.043 0.000 1.072 232 G HN 0.156 nan 8.290 nan 0.000 0.577 233 V N -3.020 116.844 119.914 -0.082 0.000 3.406 233 V HA 0.260 4.379 4.120 -0.001 0.000 0.263 233 V C 0.622 176.640 176.094 -0.126 0.000 1.172 233 V CA -0.161 62.064 62.300 -0.125 0.000 1.140 233 V CB -1.145 30.570 31.823 -0.181 0.000 0.784 233 V HN 0.383 nan 8.190 nan 0.000 0.467 234 c N 0.903 119.433 118.600 -0.117 0.000 2.707 234 c HA 0.626 5.195 4.570 -0.001 0.000 0.313 234 c C -0.352 173.648 174.090 -0.150 0.000 1.209 234 c CA -0.546 55.715 56.329 -0.112 0.000 1.635 234 c CB 1.436 43.888 42.510 -0.097 0.000 2.206 234 c HN 0.602 nan 8.230 nan 0.000 0.485 235 D N 1.117 121.461 120.400 -0.092 0.000 2.411 235 D HA 0.200 4.839 4.640 -0.001 0.000 0.225 235 D C 0.898 177.206 176.300 0.013 0.000 1.156 235 D CA 0.141 54.082 54.000 -0.098 0.000 0.874 235 D CB 0.525 41.329 40.800 0.006 0.000 1.034 235 D HN 0.427 nan 8.370 nan 0.000 0.502 236 K N 2.375 122.699 120.400 -0.125 0.000 2.057 236 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 236 K C 1.217 177.899 176.600 0.135 0.000 1.050 236 K CA 0.777 57.062 56.287 -0.003 0.000 0.935 236 K CB 0.133 32.618 32.500 -0.026 0.000 0.715 236 K HN 0.324 nan 8.250 nan 0.000 0.439 237 N N -0.113 118.624 118.700 0.061 0.000 2.171 237 N HA -0.029 4.710 4.740 -0.001 0.000 0.184 237 N C 0.708 176.125 175.510 -0.154 0.000 1.021 237 N CA 1.213 54.288 53.050 0.041 0.000 0.854 237 N CB -0.128 38.423 38.487 0.107 0.000 0.994 237 N HN 0.307 nan 8.380 nan 0.000 0.426 238 G N -0.289 108.269 108.800 -0.404 0.000 2.758 238 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.686 238 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.686 238 G C -0.385 174.301 174.900 -0.357 0.000 1.389 238 G CA -0.362 44.247 45.100 -0.818 0.000 0.845 238 G HN 0.468 nan 8.290 nan 0.000 0.572 239 c N 2.681 121.013 118.600 -0.445 0.000 2.192 239 c HA 0.705 5.274 4.570 -0.001 0.000 0.337 239 c C 1.375 175.391 174.090 -0.124 0.000 1.103 239 c CA 0.519 56.618 56.329 -0.382 0.000 1.581 239 c CB -1.525 40.476 42.510 -0.847 0.000 2.070 239 c HN 1.626 nan 8.230 nan 0.000 0.485 240 G N 5.629 114.444 108.800 0.025 0.000 2.415 240 G HA2 0.411 4.370 3.960 -0.001 0.000 0.269 240 G HA3 0.411 4.370 3.960 -0.001 0.000 0.269 240 G C -0.932 174.118 174.900 0.250 0.000 1.209 240 G CA -0.349 44.774 45.100 0.039 0.000 0.835 240 G HN 0.903 nan 8.290 nan 0.000 0.534 241 W N 3.956 125.146 121.300 -0.183 0.000 2.587 241 W HA 0.505 5.165 4.660 -0.001 0.000 0.324 241 W C -1.406 175.104 176.519 -0.016 0.000 1.008 241 W CA -0.858 56.461 57.345 -0.043 0.000 1.265 241 W CB 1.786 31.161 29.460 -0.142 0.000 1.328 241 W HN 0.494 nan 8.180 nan 0.000 0.432 242 N N 4.805 123.375 118.700 -0.217 0.000 2.503 242 N HA 0.024 4.764 4.740 -0.001 0.000 0.287 242 N C 0.797 176.050 175.510 -0.429 0.000 1.096 242 N CA -0.189 52.756 53.050 -0.175 0.000 0.936 242 N CB 1.016 39.557 38.487 0.089 0.000 1.570 242 N HN 0.607 nan 8.380 nan 0.000 0.504 243 N N 2.858 121.112 118.700 -0.743 0.000 2.091 243 N HA -0.246 4.493 4.740 -0.001 0.000 0.193 243 N C 0.854 175.946 175.510 -0.696 0.000 1.021 243 N CA 1.571 53.820 53.050 -1.334 0.000 0.862 243 N CB -0.451 37.081 38.487 -1.591 0.000 1.018 243 N HN 0.548 nan 8.380 nan 0.000 0.429 244 Y N 1.281 121.376 120.300 -0.342 0.000 2.181 244 Y HA 0.010 4.559 4.550 -0.001 0.000 0.288 244 Y C 2.816 178.626 175.900 -0.150 0.000 1.146 244 Y CA 1.157 59.142 58.100 -0.191 0.000 1.164 244 Y CB -0.223 38.165 38.460 -0.119 0.000 0.982 244 Y HN 0.036 nan 8.280 nan 0.000 0.515 245 R N -0.324 120.192 120.500 0.027 0.000 2.152 245 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 245 R C 1.557 177.861 176.300 0.005 0.000 1.117 245 R CA 1.500 57.621 56.100 0.036 0.000 0.981 245 R CB -0.337 30.013 30.300 0.083 0.000 0.870 245 R HN 0.352 nan 8.270 nan 0.000 0.451 246 V N -1.739 118.122 119.914 -0.088 0.000 3.342 246 V HA 0.239 4.359 4.120 -0.001 0.000 0.322 246 V C -0.004 176.040 176.094 -0.084 0.000 1.370 246 V CA -0.131 62.137 62.300 -0.053 0.000 1.170 246 V CB -0.353 31.436 31.823 -0.056 0.000 1.101 246 V HN 0.364 nan 8.190 nan 0.000 0.442 247 N N -0.147 118.494 118.700 -0.098 0.000 2.816 247 N HA -0.158 4.582 4.740 -0.001 0.000 0.247 247 N C -0.647 174.791 175.510 -0.120 0.000 1.100 247 N CA 0.990 54.000 53.050 -0.067 0.000 0.687 247 N CB -1.463 37.019 38.487 -0.008 0.000 1.003 247 N HN 0.549 nan 8.380 nan 0.000 0.554 248 V N 1.477 121.232 119.914 -0.266 0.000 2.327 248 V HA 0.308 4.427 4.120 -0.001 0.000 0.272 248 V C 1.401 177.247 176.094 -0.414 0.000 1.019 248 V CA 0.080 62.203 62.300 -0.296 0.000 0.814 248 V CB 0.941 32.523 31.823 -0.403 0.000 1.040 248 V HN 0.478 nan 8.190 nan 0.000 0.440 249 T N -1.779 112.605 114.554 -0.284 0.000 3.107 249 T HA -0.002 4.348 4.350 -0.001 0.000 0.249 249 T C 0.785 175.374 174.700 -0.185 0.000 1.096 249 T CA 0.677 62.548 62.100 -0.381 0.000 1.012 249 T CB -0.117 68.733 68.868 -0.030 0.000 0.977 249 T HN 0.643 nan 8.240 nan 0.000 0.527 250 D N -0.672 119.677 120.400 -0.086 0.000 2.462 250 D HA 0.065 4.704 4.640 -0.001 0.000 0.221 250 D C 0.949 177.332 176.300 0.138 0.000 1.173 250 D CA -0.638 53.362 54.000 -0.001 0.000 0.831 250 D CB -0.615 40.122 40.800 -0.104 0.000 1.001 250 D HN 0.386 nan 8.370 nan 0.000 0.499 251 Y N 0.586 120.876 120.300 -0.016 0.000 2.347 251 Y HA 0.179 4.729 4.550 -0.001 0.000 0.294 251 Y C -0.469 175.480 175.900 0.081 0.000 1.117 251 Y CA 0.410 58.512 58.100 0.003 0.000 1.184 251 Y CB 0.335 38.713 38.460 -0.136 0.000 1.047 251 Y HN -0.002 nan 8.280 nan 0.000 0.546 252 Y N 0.140 120.389 120.300 -0.085 0.000 2.362 252 Y HA 0.562 5.111 4.550 -0.001 0.000 0.326 252 Y C -0.335 175.178 175.900 -0.645 0.000 1.083 252 Y CA -0.289 57.612 58.100 -0.332 0.000 1.073 252 Y CB 1.247 39.586 38.460 -0.203 0.000 1.211 252 Y HN 0.149 nan 8.280 nan 0.000 0.433 253 G N 4.126 112.176 108.800 -1.249 0.000 2.315 253 G HA2 0.222 4.181 3.960 -0.001 0.000 0.294 253 G HA3 0.222 4.181 3.960 -0.001 0.000 0.294 253 G C -1.840 172.475 174.900 -0.974 0.000 1.300 253 G CA -1.402 42.754 45.100 -1.573 0.000 0.843 253 G HN 0.547 nan 8.290 nan 0.000 0.527 254 R N 0.463 120.616 120.500 -0.578 0.000 2.325 254 R HA 0.533 4.873 4.340 -0.001 0.000 0.323 254 R C 0.481 176.865 176.300 0.140 0.000 1.177 254 R CA 0.834 56.850 56.100 -0.139 0.000 1.018 254 R CB 0.239 30.496 30.300 -0.071 0.000 1.070 254 R HN 1.536 nan 8.270 nan 0.000 0.495 255 G N 1.159 110.057 108.800 0.164 0.000 2.347 255 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.321 255 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.321 255 G C -0.028 174.955 174.900 0.139 0.000 1.412 255 G CA -0.900 44.303 45.100 0.171 0.000 0.990 255 G HN 0.506 nan 8.290 nan 0.000 0.637 256 E N 0.016 120.238 120.200 0.037 0.000 2.338 256 E HA -0.096 4.254 4.350 -0.001 0.000 0.197 256 E C 2.033 178.592 176.600 -0.068 0.000 1.007 256 E CA 1.037 57.431 56.400 -0.010 0.000 0.849 256 E CB 0.155 29.843 29.700 -0.020 0.000 0.774 256 E HN 0.634 nan 8.360 nan 0.000 0.506 257 E N 0.698 120.805 120.200 -0.155 0.000 2.511 257 E HA -0.090 4.260 4.350 -0.001 0.000 0.196 257 E C -0.122 176.183 176.600 -0.493 0.000 1.066 257 E CA 0.346 56.545 56.400 -0.334 0.000 0.871 257 E CB -0.091 29.343 29.700 -0.444 0.000 0.863 257 E HN 0.109 nan 8.360 nan 0.000 0.520 258 F N 1.291 121.169 119.950 -0.119 0.000 2.458 258 F HA 0.353 4.880 4.527 -0.001 0.000 0.330 258 F C 1.606 177.269 175.800 -0.228 0.000 1.082 258 F CA -1.021 56.875 58.000 -0.173 0.000 0.995 258 F CB 1.633 40.504 39.000 -0.215 0.000 1.170 258 F HN -0.341 nan 8.300 nan 0.000 0.478 259 K N 0.738 121.072 120.400 -0.110 0.000 2.057 259 K HA -0.003 4.316 4.320 -0.001 0.000 0.207 259 K C 0.003 176.404 176.600 -0.332 0.000 1.049 259 K CA 1.087 57.231 56.287 -0.238 0.000 0.931 259 K CB -0.046 32.252 32.500 -0.336 0.000 0.714 259 K HN 0.250 nan 8.250 nan 0.000 0.440 260 V N 2.859 122.473 119.914 -0.499 0.000 2.347 260 V HA 0.101 4.221 4.120 -0.001 0.000 0.280 260 V C -0.480 175.271 176.094 -0.573 0.000 1.021 260 V CA -1.022 60.912 62.300 -0.611 0.000 0.847 260 V CB 1.110 32.381 31.823 -0.919 0.000 0.990 260 V HN 0.179 nan 8.190 nan 0.000 0.444 261 N N 3.492 121.959 118.700 -0.389 0.000 2.500 261 N HA 0.113 4.852 4.740 -0.001 0.000 0.236 261 N C 1.203 176.568 175.510 -0.241 0.000 1.022 261 N CA -0.015 52.891 53.050 -0.240 0.000 0.935 261 N CB 1.584 40.022 38.487 -0.081 0.000 1.147 261 N HN 0.745 nan 8.380 nan 0.000 0.512 262 T N 0.856 115.205 114.554 -0.343 0.000 3.163 262 T HA 0.010 4.360 4.350 -0.001 0.000 0.260 262 T C 1.646 176.359 174.700 0.021 0.000 1.156 262 T CA 0.382 62.404 62.100 -0.129 0.000 1.072 262 T CB -0.285 68.425 68.868 -0.264 0.000 0.937 262 T HN 0.457 nan 8.240 nan 0.000 0.528 263 L N -0.464 120.754 121.223 -0.009 0.000 2.551 263 L HA 0.218 4.557 4.340 -0.001 0.000 0.228 263 L C 0.917 177.821 176.870 0.057 0.000 1.153 263 L CA 0.708 55.564 54.840 0.027 0.000 0.851 263 L CB -0.285 41.784 42.059 0.017 0.000 0.959 263 L HN 0.244 nan 8.230 nan 0.000 0.451 264 K N -0.789 119.667 120.400 0.092 0.000 2.443 264 K HA 0.460 4.780 4.320 -0.001 0.000 0.251 264 K C -2.554 174.169 176.600 0.205 0.000 0.972 264 K CA -2.068 54.286 56.287 0.112 0.000 0.833 264 K CB 1.710 34.262 32.500 0.087 0.000 1.317 264 K HN -0.351 nan 8.250 nan 0.000 0.441 265 P HA 0.108 nan 4.420 nan 0.000 0.270 265 P C -1.113 176.310 177.300 0.206 0.000 1.223 265 P CA -0.066 63.076 63.100 0.070 0.000 0.785 265 P CB 0.269 31.972 31.700 0.005 0.000 0.923 266 F N -3.027 116.944 119.950 0.034 0.000 2.741 266 F HA 0.651 5.177 4.527 -0.001 0.000 0.313 266 F C -1.075 174.721 175.800 -0.007 0.000 1.153 266 F CA -0.958 57.064 58.000 0.036 0.000 0.931 266 F CB 0.499 39.540 39.000 0.069 0.000 1.335 266 F HN -0.009 nan 8.300 nan 0.000 0.460 267 T N 1.610 116.277 114.554 0.188 0.000 2.824 267 T HA 0.658 5.008 4.350 -0.001 0.000 0.280 267 T C -1.024 173.660 174.700 -0.027 0.000 0.995 267 T CA -0.599 61.477 62.100 -0.039 0.000 1.009 267 T CB 1.716 70.573 68.868 -0.019 0.000 0.955 267 T HN 0.567 nan 8.240 nan 0.000 0.452 268 V N 3.842 123.499 119.914 -0.428 0.000 2.407 268 V HA 0.444 4.563 4.120 -0.001 0.000 0.291 268 V C -0.302 175.437 176.094 -0.593 0.000 1.018 268 V CA -0.755 61.204 62.300 -0.567 0.000 0.842 268 V CB 1.539 32.815 31.823 -0.912 0.000 0.996 268 V HN 0.700 nan 8.190 nan 0.000 0.426 269 V N 3.945 123.427 119.914 -0.720 0.000 2.459 269 V HA 0.631 4.751 4.120 -0.001 0.000 0.295 269 V C 0.124 175.819 176.094 -0.665 0.000 1.029 269 V CA -0.244 61.605 62.300 -0.752 0.000 0.874 269 V CB 2.049 33.015 31.823 -1.428 0.000 0.985 269 V HN 0.922 nan 8.190 nan 0.000 0.438 270 T N 5.015 119.387 114.554 -0.303 0.000 2.890 270 T HA 0.466 4.816 4.350 -0.001 0.000 0.295 270 T C -0.684 173.877 174.700 -0.232 0.000 0.993 270 T CA -0.598 61.327 62.100 -0.290 0.000 0.979 270 T CB 1.256 70.058 68.868 -0.110 0.000 0.967 270 T HN 0.684 nan 8.240 nan 0.000 0.441 271 Q N 1.988 121.593 119.800 -0.326 0.000 2.282 271 Q HA 0.520 4.859 4.340 -0.001 0.000 0.260 271 Q C -1.146 174.639 176.000 -0.358 0.000 0.964 271 Q CA -0.693 55.037 55.803 -0.121 0.000 0.880 271 Q CB 1.808 30.603 28.738 0.096 0.000 1.286 271 Q HN 0.581 nan 8.270 nan 0.000 0.445 272 F N 2.788 122.796 119.950 0.096 0.000 2.291 272 F HA 0.323 4.849 4.527 -0.000 0.000 0.368 272 F C -0.379 175.443 175.800 0.036 0.000 1.085 272 F CA -0.555 57.484 58.000 0.064 0.000 1.165 272 F CB 0.503 39.560 39.000 0.094 0.000 1.429 272 F HN 0.238 nan 8.300 nan 0.000 0.503 273 L N 3.486 124.763 121.223 0.089 0.000 2.276 273 L HA 0.697 5.037 4.340 -0.001 0.000 0.286 273 L C 0.371 177.263 176.870 0.037 0.000 1.061 273 L CA -0.652 54.212 54.840 0.040 0.000 0.807 273 L CB 1.047 43.099 42.059 -0.011 0.000 1.177 273 L HN 0.578 nan 8.230 nan 0.000 0.429 274 A N 2.910 125.741 122.820 0.018 0.000 2.320 274 A HA 0.614 4.934 4.320 -0.001 0.000 0.334 274 A C -0.299 177.285 177.584 -0.000 0.000 1.147 274 A CA -0.789 51.258 52.037 0.016 0.000 0.820 274 A CB 0.948 19.951 19.000 0.005 0.000 1.218 274 A HN 0.802 nan 8.150 nan 0.000 0.482 275 N N 0.361 119.064 118.700 0.004 0.000 2.327 275 N HA 0.121 4.860 4.740 -0.001 0.000 0.257 275 N C 0.843 176.351 175.510 -0.003 0.000 1.281 275 N CA -0.194 52.855 53.050 -0.000 0.000 0.942 275 N CB 0.259 38.748 38.487 0.004 0.000 1.199 275 N HN 0.704 nan 8.380 nan 0.000 0.532 276 R N -0.298 120.200 120.500 -0.003 0.000 2.103 276 R HA -0.053 4.286 4.340 -0.001 0.000 0.242 276 R C 1.184 177.482 176.300 -0.003 0.000 1.142 276 R CA 1.438 57.535 56.100 -0.005 0.000 0.960 276 R CB -0.070 30.228 30.300 -0.003 0.000 0.858 276 R HN 0.578 nan 8.270 nan 0.000 0.439 277 R N -0.915 119.586 120.500 0.001 0.000 2.328 277 R HA 0.074 4.414 4.340 -0.001 0.000 0.206 277 R C 0.817 177.120 176.300 0.005 0.000 0.990 277 R CA 0.544 56.645 56.100 0.003 0.000 1.085 277 R CB 0.379 30.681 30.300 0.003 0.000 0.998 277 R HN 0.584 nan 8.270 nan 0.000 0.484 278 G N 0.620 109.423 108.800 0.004 0.000 2.157 278 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.248 278 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.248 278 G C -0.127 174.784 174.900 0.019 0.000 0.979 278 G CA -0.249 44.856 45.100 0.009 0.000 0.650 278 G HN 0.091 nan 8.290 nan 0.000 0.529 279 K N -0.088 120.323 120.400 0.018 0.000 2.118 279 K HA 0.589 4.908 4.320 -0.001 0.000 0.267 279 K C 0.281 176.901 176.600 0.034 0.000 0.991 279 K CA -1.125 55.176 56.287 0.024 0.000 0.916 279 K CB 1.876 34.385 32.500 0.016 0.000 1.041 279 K HN 0.241 nan 8.250 nan 0.000 0.455 280 L N 1.926 123.180 121.223 0.051 0.000 2.455 280 L HA -0.013 4.326 4.340 -0.001 0.000 0.272 280 L C 1.215 178.119 176.870 0.058 0.000 1.174 280 L CA 0.990 55.874 54.840 0.075 0.000 0.869 280 L CB 0.314 42.440 42.059 0.112 0.000 1.130 280 L HN 0.798 nan 8.230 nan 0.000 0.474 281 E N 3.051 123.279 120.200 0.046 0.000 2.354 281 E HA 0.209 4.559 4.350 -0.001 0.000 0.203 281 E C -0.377 176.226 176.600 0.005 0.000 0.841 281 E CA 0.124 56.539 56.400 0.024 0.000 1.046 281 E CB 0.534 30.238 29.700 0.006 0.000 1.040 281 E HN 0.626 nan 8.360 nan 0.000 0.504 282 K N 0.545 120.933 120.400 -0.020 0.000 2.502 282 K HA 0.485 4.805 4.320 -0.001 0.000 0.257 282 K C -1.169 175.358 176.600 -0.123 0.000 0.938 282 K CA -0.618 55.612 56.287 -0.095 0.000 0.819 282 K CB 2.596 35.014 32.500 -0.138 0.000 1.333 282 K HN -0.017 nan 8.250 nan 0.000 0.434 283 I N 1.703 122.130 120.570 -0.238 0.000 2.436 283 I HA 0.246 4.415 4.170 -0.001 0.000 0.289 283 I C -0.509 175.354 176.117 -0.423 0.000 1.010 283 I CA -0.649 60.437 61.300 -0.358 0.000 1.098 283 I CB 1.541 39.329 38.000 -0.354 0.000 1.266 283 I HN 0.525 nan 8.210 nan 0.000 0.434 284 H N 6.408 125.190 119.070 -0.480 0.000 2.589 284 H HA 0.535 5.091 4.556 -0.001 0.000 0.335 284 H C -1.143 173.989 175.328 -0.328 0.000 1.019 284 H CA -1.013 54.799 56.048 -0.394 0.000 1.213 284 H CB 1.524 31.153 29.762 -0.221 0.000 1.472 284 H HN 0.527 nan 8.280 nan 0.000 0.508 285 R N 5.620 125.850 120.500 -0.451 0.000 2.437 285 R HA 0.306 4.646 4.340 -0.001 0.000 0.310 285 R C -1.806 174.254 176.300 -0.401 0.000 0.955 285 R CA -0.472 55.351 56.100 -0.462 0.000 0.851 285 R CB 0.047 30.224 30.300 -0.205 0.000 1.161 285 R HN 0.426 nan 8.270 nan 0.000 0.446 286 F N 1.268 120.830 119.950 -0.646 0.000 2.675 286 F HA 0.706 5.233 4.527 -0.001 0.000 0.324 286 F C -1.526 173.950 175.800 -0.540 0.000 1.106 286 F CA -1.346 56.405 58.000 -0.416 0.000 0.970 286 F CB 1.071 39.875 39.000 -0.327 0.000 1.385 286 F HN 0.326 nan 8.300 nan 0.000 0.489 287 Y N -0.317 120.072 120.300 0.149 0.000 2.634 287 Y HA 0.778 5.327 4.550 -0.001 0.000 0.340 287 Y C -0.885 175.085 175.900 0.117 0.000 1.058 287 Y CA -1.462 56.680 58.100 0.071 0.000 1.081 287 Y CB 2.253 40.791 38.460 0.129 0.000 1.295 287 Y HN 0.536 nan 8.280 nan 0.000 0.487 288 V N 1.396 121.458 119.914 0.246 0.000 2.686 288 V HA 0.552 4.671 4.120 -0.001 0.000 0.306 288 V C -1.072 175.140 176.094 0.197 0.000 1.065 288 V CA -0.820 61.595 62.300 0.192 0.000 0.894 288 V CB 1.779 33.691 31.823 0.148 0.000 1.004 288 V HN 0.761 nan 8.190 nan 0.000 0.424 289 Q N 2.004 121.893 119.800 0.148 0.000 2.320 289 Q HA 0.373 4.712 4.340 -0.001 0.000 0.272 289 Q C -1.142 174.910 176.000 0.086 0.000 1.023 289 Q CA -0.541 55.340 55.803 0.130 0.000 0.855 289 Q CB 1.924 30.725 28.738 0.105 0.000 1.367 289 Q HN 0.815 nan 8.270 nan 0.000 0.406 290 D N 2.700 123.147 120.400 0.078 0.000 2.751 290 D HA -0.217 4.423 4.640 -0.001 0.000 0.233 290 D C 0.619 176.952 176.300 0.055 0.000 1.149 290 D CA 1.976 56.010 54.000 0.056 0.000 0.682 290 D CB -1.234 39.591 40.800 0.043 0.000 1.068 290 D HN 1.094 nan 8.370 nan 0.000 0.429 291 G N -0.727 108.113 108.800 0.067 0.000 2.159 291 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.256 291 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.256 291 G C 0.213 175.161 174.900 0.079 0.000 0.977 291 G CA 0.725 45.866 45.100 0.067 0.000 0.652 291 G HN 0.486 nan 8.290 nan 0.000 0.531 292 K N 0.212 120.664 120.400 0.085 0.000 2.345 292 K HA 0.589 4.908 4.320 -0.001 0.000 0.255 292 K C 0.176 176.846 176.600 0.115 0.000 0.934 292 K CA -0.940 55.400 56.287 0.088 0.000 0.801 292 K CB 2.896 35.436 32.500 0.065 0.000 1.137 292 K HN 0.018 nan 8.250 nan 0.000 0.424 293 V N 4.595 124.585 119.914 0.127 0.000 2.585 293 V HA 0.095 4.214 4.120 -0.001 0.000 0.296 293 V C 0.194 176.370 176.094 0.136 0.000 1.035 293 V CA 0.118 62.507 62.300 0.149 0.000 1.084 293 V CB 0.219 32.105 31.823 0.105 0.000 0.953 293 V HN 0.600 nan 8.190 nan 0.000 0.483 294 I N 5.006 125.698 120.570 0.203 0.000 2.405 294 I HA 0.322 4.491 4.170 -0.001 0.000 0.280 294 I C 0.361 176.666 176.117 0.314 0.000 1.027 294 I CA -0.490 60.937 61.300 0.212 0.000 1.161 294 I CB 0.992 39.091 38.000 0.165 0.000 1.300 294 I HN 0.557 nan 8.210 nan 0.000 0.463 295 E N 3.359 123.691 120.200 0.221 0.000 2.409 295 E HA 0.101 4.450 4.350 -0.001 0.000 0.257 295 E C 0.122 176.905 176.600 0.305 0.000 1.150 295 E CA -0.098 56.403 56.400 0.168 0.000 0.942 295 E CB 1.017 30.768 29.700 0.085 0.000 0.979 295 E HN 0.466 nan 8.360 nan 0.000 0.447 296 S N 1.011 116.807 115.700 0.160 0.000 2.568 296 S HA 0.129 4.599 4.470 -0.001 0.000 0.282 296 S C -0.027 174.436 174.600 -0.228 0.000 1.338 296 S CA -0.691 57.453 58.200 -0.094 0.000 1.045 296 S CB -0.136 62.901 63.200 -0.271 0.000 0.873 296 S HN 0.322 nan 8.310 nan 0.000 0.516 297 F N 3.116 122.884 119.950 -0.304 0.000 2.535 297 F HA 0.451 4.978 4.527 -0.001 0.000 0.332 297 F C -0.317 175.350 175.800 -0.222 0.000 1.208 297 F CA -0.925 56.928 58.000 -0.246 0.000 1.330 297 F CB -0.118 38.569 39.000 -0.520 0.000 1.167 297 F HN 0.425 nan 8.300 nan 0.000 0.597 298 Y N -0.325 120.005 120.300 0.049 0.000 2.457 298 Y HA 0.376 4.925 4.550 -0.001 0.000 0.333 298 Y C 0.762 176.700 175.900 0.063 0.000 1.119 298 Y CA -0.822 57.220 58.100 -0.096 0.000 1.143 298 Y CB 1.454 39.694 38.460 -0.368 0.000 1.230 298 Y HN 0.882 nan 8.280 nan 0.000 0.469 299 T N -1.053 113.601 114.554 0.166 0.000 2.903 299 T HA 0.066 4.416 4.350 -0.001 0.000 0.314 299 T C 0.091 174.921 174.700 0.217 0.000 1.078 299 T CA -0.319 61.886 62.100 0.175 0.000 1.114 299 T CB 0.324 69.332 68.868 0.234 0.000 0.987 299 T HN 0.660 nan 8.240 nan 0.000 0.548 300 N N 0.299 119.091 118.700 0.154 0.000 2.636 300 N HA 0.205 4.945 4.740 -0.001 0.000 0.287 300 N C -1.208 174.363 175.510 0.101 0.000 1.817 300 N CA -0.480 52.657 53.050 0.146 0.000 0.842 300 N CB 0.344 38.895 38.487 0.107 0.000 1.353 300 N HN 0.765 nan 8.380 nan 0.000 0.500 301 K N 0.513 120.984 120.400 0.118 0.000 2.482 301 K HA 0.287 4.606 4.320 -0.001 0.000 0.251 301 K C -0.932 175.722 176.600 0.089 0.000 0.936 301 K CA -0.622 55.716 56.287 0.086 0.000 0.791 301 K CB 1.445 33.992 32.500 0.078 0.000 1.213 301 K HN 0.044 nan 8.250 nan 0.000 0.428 302 E N 1.632 121.871 120.200 0.064 0.000 2.558 302 E HA 0.088 4.438 4.350 -0.001 0.000 0.255 302 E C 0.812 177.445 176.600 0.054 0.000 0.968 302 E CA 2.294 58.728 56.400 0.056 0.000 0.939 302 E CB 0.308 30.031 29.700 0.038 0.000 0.921 302 E HN 0.782 nan 8.360 nan 0.000 0.477 303 G N 2.498 111.333 108.800 0.059 0.000 2.195 303 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.246 303 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.246 303 G C -0.123 174.813 174.900 0.061 0.000 0.984 303 G CA 0.055 45.185 45.100 0.050 0.000 0.633 303 G HN 0.536 nan 8.290 nan 0.000 0.525 304 V N 3.041 123.012 119.914 0.095 0.000 2.370 304 V HA 0.506 4.625 4.120 -0.001 0.000 0.283 304 V C -1.561 174.652 176.094 0.198 0.000 1.023 304 V CA -1.690 60.692 62.300 0.136 0.000 0.857 304 V CB 1.506 33.435 31.823 0.177 0.000 0.985 304 V HN 0.177 nan 8.190 nan 0.000 0.443 305 P HA -0.047 nan 4.420 nan 0.000 0.265 305 P C -0.676 176.810 177.300 0.310 0.000 1.187 305 P CA -0.010 63.231 63.100 0.234 0.000 0.766 305 P CB 0.228 32.056 31.700 0.213 0.000 0.820 306 Y N 2.543 122.947 120.300 0.173 0.000 2.605 306 Y HA 0.313 4.863 4.550 -0.001 0.000 0.336 306 Y C 0.481 176.534 175.900 0.256 0.000 1.111 306 Y CA 1.167 59.389 58.100 0.203 0.000 1.422 306 Y CB 0.155 38.689 38.460 0.125 0.000 1.193 306 Y HN 0.369 nan 8.280 nan 0.000 0.526 307 T N 4.851 119.368 114.554 -0.061 0.000 2.886 307 T HA 0.214 4.564 4.350 -0.001 0.000 0.330 307 T C -0.407 174.156 174.700 -0.228 0.000 1.488 307 T CA -0.720 61.341 62.100 -0.065 0.000 1.054 307 T CB 0.585 69.455 68.868 0.002 0.000 1.348 307 T HN 0.725 nan 8.240 nan 0.000 0.489 308 N N 3.053 121.423 118.700 -0.550 0.000 2.204 308 N HA 0.295 5.034 4.740 -0.001 0.000 0.219 308 N C -0.255 174.894 175.510 -0.603 0.000 1.151 308 N CA -0.252 52.356 53.050 -0.735 0.000 0.867 308 N CB 0.108 37.750 38.487 -1.409 0.000 1.043 308 N HN 0.561 nan 8.380 nan 0.000 0.516 309 M N 0.335 119.506 119.600 -0.715 0.000 2.531 309 M HA 0.448 4.928 4.480 -0.001 0.000 0.286 309 M C -0.851 174.800 176.300 -1.083 0.000 1.232 309 M CA -0.764 53.979 55.300 -0.929 0.000 0.877 309 M CB 2.838 35.113 32.600 -0.542 0.000 1.726 309 M HN -0.228 nan 8.290 nan 0.000 0.463 310 I N 2.654 122.523 120.570 -1.169 0.000 2.533 310 I HA 0.130 4.300 4.170 -0.001 0.000 0.284 310 I C -0.510 175.431 176.117 -0.293 0.000 1.109 310 I CA 0.401 61.272 61.300 -0.714 0.000 1.412 310 I CB 0.020 37.678 38.000 -0.569 0.000 1.396 310 I HN 0.665 nan 8.210 nan 0.000 0.543 311 D N 3.021 123.387 120.400 -0.057 0.000 2.692 311 D HA 0.156 4.796 4.640 -0.001 0.000 0.303 311 D C -0.021 176.374 176.300 0.160 0.000 1.278 311 D CA -0.605 53.420 54.000 0.042 0.000 0.852 311 D CB 0.586 41.385 40.800 -0.002 0.000 1.375 311 D HN 0.216 nan 8.370 nan 0.000 0.453 312 D N -0.154 120.337 120.400 0.152 0.000 2.123 312 D HA -0.171 4.469 4.640 -0.001 0.000 0.196 312 D C 1.489 177.875 176.300 0.144 0.000 0.992 312 D CA 1.631 55.735 54.000 0.173 0.000 0.833 312 D CB 0.046 40.916 40.800 0.118 0.000 0.954 312 D HN 0.681 nan 8.370 nan 0.000 0.455 313 E N -0.520 119.757 120.200 0.129 0.000 2.058 313 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 313 E C 2.090 178.775 176.600 0.142 0.000 0.997 313 E CA 0.755 57.227 56.400 0.119 0.000 0.801 313 E CB -0.289 29.480 29.700 0.116 0.000 0.746 313 E HN 0.259 nan 8.360 nan 0.000 0.450 314 F N 1.228 121.209 119.950 0.051 0.000 2.095 314 F HA -0.256 4.271 4.527 -0.001 0.000 0.298 314 F C 2.327 178.160 175.800 0.055 0.000 1.104 314 F CA 1.794 59.834 58.000 0.067 0.000 1.232 314 F CB -0.608 38.431 39.000 0.066 0.000 0.987 314 F HN 0.179 nan 8.300 nan 0.000 0.475 315 c N 0.246 118.851 118.600 0.009 0.000 2.429 315 c HA -0.148 4.421 4.570 -0.001 0.000 0.277 315 c C 2.668 176.701 174.090 -0.094 0.000 1.262 315 c CA 1.325 57.582 56.329 -0.120 0.000 1.733 315 c CB -1.193 41.309 42.510 -0.013 0.000 2.010 315 c HN 0.639 nan 8.230 nan 0.000 0.483 316 E N 1.653 121.852 120.200 -0.002 0.000 2.077 316 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 316 E C 2.073 178.644 176.600 -0.047 0.000 0.989 316 E CA 1.776 58.178 56.400 0.004 0.000 0.800 316 E CB -0.329 29.394 29.700 0.037 0.000 0.746 316 E HN 0.511 nan 8.360 nan 0.000 0.452 317 A N -0.243 122.528 122.820 -0.081 0.000 2.015 317 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 317 A C 2.223 179.721 177.584 -0.143 0.000 1.163 317 A CA 1.836 53.824 52.037 -0.082 0.000 0.646 317 A CB -0.840 18.132 19.000 -0.046 0.000 0.806 317 A HN 0.431 nan 8.150 nan 0.000 0.448 318 T N -4.289 110.099 114.554 -0.278 0.000 3.188 318 T HA 0.424 4.774 4.350 -0.001 0.000 0.250 318 T C 1.151 175.769 174.700 -0.136 0.000 1.077 318 T CA 0.865 62.805 62.100 -0.266 0.000 0.967 318 T CB -0.072 68.487 68.868 -0.516 0.000 1.006 318 T HN 1.626 nan 8.240 nan 0.000 0.552 319 G N 1.242 109.992 108.800 -0.085 0.000 2.147 319 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.244 319 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.244 319 G C 0.214 175.121 174.900 0.011 0.000 1.005 319 G CA -0.038 45.050 45.100 -0.019 0.000 0.713 319 G HN 0.630 nan 8.290 nan 0.000 0.515 320 S N 0.025 115.719 115.700 -0.010 0.000 4.183 320 S HA 0.285 4.755 4.470 -0.001 0.000 0.195 320 S C 1.592 176.250 174.600 0.097 0.000 1.421 320 S CA 0.242 58.461 58.200 0.031 0.000 0.920 320 S CB 0.842 64.018 63.200 -0.040 0.000 1.525 320 S HN 0.629 nan 8.310 nan 0.000 0.447 321 R N 2.275 122.829 120.500 0.090 0.000 2.062 321 R HA -0.016 4.324 4.340 -0.001 0.000 0.229 321 R C 1.593 177.924 176.300 0.051 0.000 1.128 321 R CA 1.038 57.185 56.100 0.077 0.000 0.960 321 R CB 0.002 30.355 30.300 0.088 0.000 0.855 321 R HN 0.167 nan 8.270 nan 0.000 0.432 322 K N -0.013 120.397 120.400 0.017 0.000 2.097 322 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 322 K C 1.894 178.480 176.600 -0.024 0.000 1.049 322 K CA 1.226 57.474 56.287 -0.066 0.000 0.933 322 K CB -0.654 31.699 32.500 -0.245 0.000 0.717 322 K HN 0.313 nan 8.250 nan 0.000 0.442 323 Y N 1.665 121.914 120.300 -0.085 0.000 2.114 323 Y HA -0.269 4.281 4.550 -0.001 0.000 0.282 323 Y C 2.147 178.023 175.900 -0.040 0.000 1.165 323 Y CA 1.778 59.840 58.100 -0.063 0.000 1.148 323 Y CB -0.097 38.329 38.460 -0.056 0.000 0.972 323 Y HN -0.090 nan 8.280 nan 0.000 0.504 324 M N 0.204 119.813 119.600 0.016 0.000 2.099 324 M HA -0.162 4.318 4.480 -0.001 0.000 0.262 324 M C 1.999 178.237 176.300 -0.103 0.000 1.067 324 M CA 1.684 56.947 55.300 -0.062 0.000 1.124 324 M CB -1.226 31.405 32.600 0.053 0.000 1.353 324 M HN 0.378 nan 8.290 nan 0.000 0.410 325 E N 0.168 120.328 120.200 -0.067 0.000 2.204 325 E HA -0.076 4.274 4.350 -0.001 0.000 0.194 325 E C 1.734 178.274 176.600 -0.101 0.000 0.989 325 E CA 0.709 57.068 56.400 -0.068 0.000 0.824 325 E CB -0.060 29.613 29.700 -0.046 0.000 0.756 325 E HN 0.446 nan 8.360 nan 0.000 0.477 326 L N -0.921 120.221 121.223 -0.136 0.000 2.628 326 L HA 0.232 4.572 4.340 -0.001 0.000 0.229 326 L C 1.344 178.109 176.870 -0.175 0.000 1.137 326 L CA 0.295 55.047 54.840 -0.146 0.000 0.909 326 L CB 0.622 42.597 42.059 -0.139 0.000 1.137 326 L HN 0.278 nan 8.230 nan 0.000 0.470 327 G N -1.562 107.111 108.800 -0.213 0.000 3.259 327 G HA2 0.139 4.098 3.960 -0.001 0.000 0.217 327 G HA3 0.139 4.098 3.960 -0.001 0.000 0.217 327 G C 0.465 175.205 174.900 -0.267 0.000 0.993 327 G CA -0.007 44.970 45.100 -0.206 0.000 0.836 327 G HN 0.444 nan 8.290 nan 0.000 0.514 328 A N -0.903 121.630 122.820 -0.479 0.000 6.226 328 A HA -0.036 4.284 4.320 -0.001 0.000 0.254 328 A C 1.579 178.896 177.584 -0.444 0.000 2.160 328 A CA 2.009 53.697 52.037 -0.582 0.000 0.705 328 A CB -1.585 17.293 19.000 -0.203 0.000 1.036 328 A HN 1.309 nan 8.150 nan 0.000 0.366 329 T N -0.014 114.483 114.554 -0.093 0.000 2.821 329 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 329 T C 1.966 176.683 174.700 0.028 0.000 1.046 329 T CA 2.035 64.192 62.100 0.096 0.000 1.139 329 T CB -0.244 68.730 68.868 0.176 0.000 0.871 329 T HN 0.732 nan 8.240 nan 0.000 0.454 330 Q N 0.597 120.390 119.800 -0.012 0.000 2.061 330 Q HA -0.113 4.226 4.340 -0.001 0.000 0.204 330 Q C 2.539 178.521 176.000 -0.030 0.000 0.984 330 Q CA 1.844 57.640 55.803 -0.012 0.000 0.846 330 Q CB -0.560 28.166 28.738 -0.019 0.000 0.902 330 Q HN 0.558 nan 8.270 nan 0.000 0.421 331 G N 0.791 109.545 108.800 -0.076 0.000 2.418 331 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.217 331 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.217 331 G C 1.332 176.197 174.900 -0.057 0.000 1.158 331 G CA 0.994 46.044 45.100 -0.083 0.000 0.771 331 G HN 0.406 nan 8.290 nan 0.000 0.545 332 M N 1.628 121.200 119.600 -0.047 0.000 2.080 332 M HA 0.065 4.544 4.480 -0.001 0.000 0.260 332 M C 2.476 178.792 176.300 0.027 0.000 1.068 332 M CA 2.103 57.418 55.300 0.025 0.000 1.109 332 M CB -0.789 31.889 32.600 0.129 0.000 1.342 332 M HN 0.127 nan 8.290 nan 0.000 0.405 333 G N -0.918 107.906 108.800 0.040 0.000 2.422 333 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.218 333 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.218 333 G C 1.409 176.317 174.900 0.014 0.000 1.146 333 G CA 1.012 46.135 45.100 0.039 0.000 0.769 333 G HN 0.618 nan 8.290 nan 0.000 0.547 334 E N 0.402 120.603 120.200 0.002 0.000 2.106 334 E HA 0.012 4.361 4.350 -0.001 0.000 0.192 334 E C 2.907 179.500 176.600 -0.010 0.000 0.984 334 E CA 0.685 57.084 56.400 -0.002 0.000 0.806 334 E CB -0.142 29.550 29.700 -0.013 0.000 0.750 334 E HN 0.414 nan 8.360 nan 0.000 0.458 335 A N 1.122 123.927 122.820 -0.025 0.000 1.902 335 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 335 A C 2.173 179.720 177.584 -0.062 0.000 1.181 335 A CA 1.044 53.056 52.037 -0.042 0.000 0.623 335 A CB -0.632 18.341 19.000 -0.046 0.000 0.818 335 A HN 0.136 nan 8.150 nan 0.000 0.443 336 L N -0.813 120.367 121.223 -0.072 0.000 2.083 336 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 336 L C 2.740 179.580 176.870 -0.050 0.000 1.083 336 L CA 1.730 56.492 54.840 -0.130 0.000 0.752 336 L CB -0.848 41.088 42.059 -0.205 0.000 0.899 336 L HN 0.336 nan 8.230 nan 0.000 0.433 337 T N -0.856 113.713 114.554 0.025 0.000 2.812 337 T HA -0.117 4.233 4.350 -0.001 0.000 0.264 337 T C 2.027 176.830 174.700 0.172 0.000 1.042 337 T CA 0.942 63.108 62.100 0.110 0.000 1.140 337 T CB -0.102 68.813 68.868 0.079 0.000 0.870 337 T HN 0.267 nan 8.240 nan 0.000 0.445 338 R N 0.645 121.195 120.500 0.083 0.000 2.105 338 R HA 0.135 4.475 4.340 -0.001 0.000 0.239 338 R C 1.087 177.455 176.300 0.113 0.000 1.135 338 R CA 0.863 57.013 56.100 0.085 0.000 0.967 338 R CB -0.197 30.112 30.300 0.015 0.000 0.861 338 R HN 0.475 nan 8.270 nan 0.000 0.442 339 G N -0.016 108.750 108.800 -0.057 0.000 2.764 339 G HA2 0.022 3.982 3.960 -0.001 0.000 0.678 339 G HA3 0.022 3.982 3.960 -0.001 0.000 0.678 339 G C -0.865 173.856 174.900 -0.297 0.000 1.341 339 G CA -0.973 43.884 45.100 -0.404 0.000 0.836 339 G HN -0.109 nan 8.290 nan 0.000 0.632 340 M N 0.843 120.224 119.600 -0.366 0.000 2.631 340 M HA 0.627 5.107 4.480 -0.001 0.000 0.288 340 M C -0.075 176.039 176.300 -0.310 0.000 1.260 340 M CA -1.064 54.062 55.300 -0.290 0.000 0.842 340 M CB 1.930 34.362 32.600 -0.280 0.000 1.743 340 M HN 0.474 nan 8.290 nan 0.000 0.461 341 V N 2.181 121.912 119.914 -0.305 0.000 2.472 341 V HA 0.372 4.492 4.120 -0.001 0.000 0.290 341 V C -0.464 175.423 176.094 -0.346 0.000 1.037 341 V CA -0.812 61.287 62.300 -0.335 0.000 0.908 341 V CB 1.788 33.298 31.823 -0.521 0.000 0.985 341 V HN 0.672 nan 8.190 nan 0.000 0.454 342 L N 5.115 126.158 121.223 -0.301 0.000 2.278 342 L HA 0.692 5.032 4.340 -0.001 0.000 0.287 342 L C 0.324 177.070 176.870 -0.207 0.000 1.072 342 L CA 0.368 55.021 54.840 -0.312 0.000 0.819 342 L CB 0.495 42.379 42.059 -0.293 0.000 1.176 342 L HN 0.786 nan 8.230 nan 0.000 0.435 343 A N 6.670 129.279 122.820 -0.352 0.000 2.330 343 A HA 0.858 5.178 4.320 -0.001 0.000 0.327 343 A C -0.707 176.687 177.584 -0.316 0.000 1.155 343 A CA -0.621 51.238 52.037 -0.297 0.000 0.803 343 A CB 0.942 19.589 19.000 -0.589 0.000 1.208 343 A HN 0.739 nan 8.150 nan 0.000 0.477 344 M N 2.162 121.708 119.600 -0.089 0.000 2.327 344 M HA 0.505 4.985 4.480 -0.001 0.000 0.298 344 M C -0.294 176.127 176.300 0.201 0.000 1.065 344 M CA -0.179 55.171 55.300 0.083 0.000 0.916 344 M CB 2.558 35.192 32.600 0.056 0.000 1.630 344 M HN 0.933 nan 8.290 nan 0.000 0.442 345 S N 2.936 118.858 115.700 0.370 0.000 2.625 345 S HA 0.862 5.331 4.470 -0.001 0.000 0.271 345 S C -1.357 173.484 174.600 0.401 0.000 1.161 345 S CA -0.901 57.498 58.200 0.332 0.000 0.820 345 S CB 2.094 65.486 63.200 0.319 0.000 1.137 345 S HN 0.810 nan 8.310 nan 0.000 0.470 346 I N 2.127 122.895 120.570 0.330 0.000 2.569 346 I HA 0.731 4.901 4.170 -0.001 0.000 0.290 346 I C -1.853 174.442 176.117 0.298 0.000 1.088 346 I CA -0.404 61.051 61.300 0.258 0.000 1.047 346 I CB 1.481 39.560 38.000 0.131 0.000 1.237 346 I HN 0.951 nan 8.210 nan 0.000 0.421 347 W N 6.714 127.936 121.300 -0.130 0.000 3.066 347 W HA 0.564 5.224 4.660 -0.001 0.000 0.330 347 W C -2.559 173.871 176.519 -0.149 0.000 1.253 347 W CA -0.919 56.342 57.345 -0.140 0.000 1.187 347 W CB 0.345 29.823 29.460 0.029 0.000 1.434 347 W HN 0.658 nan 8.180 nan 0.000 0.572 348 W N 1.212 122.537 121.300 0.042 0.000 3.055 348 W HA 0.667 5.326 4.660 -0.001 0.000 0.340 348 W C -1.746 174.834 176.519 0.102 0.000 1.180 348 W CA -2.251 55.021 57.345 -0.121 0.000 1.077 348 W CB 0.268 29.666 29.460 -0.104 0.000 1.479 348 W HN 0.270 nan 8.180 nan 0.000 0.593 349 D N 0.584 121.124 120.400 0.233 0.000 2.346 349 D HA 0.158 4.798 4.640 -0.001 0.000 0.255 349 D C 0.779 177.066 176.300 -0.022 0.000 1.276 349 D CA -0.229 53.876 54.000 0.174 0.000 0.941 349 D CB 1.198 42.076 40.800 0.130 0.000 1.199 349 D HN 0.340 nan 8.370 nan 0.000 0.537 350 Q N 1.808 121.578 119.800 -0.049 0.000 2.124 350 Q HA -0.025 4.314 4.340 -0.001 0.000 0.202 350 Q C 1.740 177.707 176.000 -0.055 0.000 0.977 350 Q CA 1.408 57.129 55.803 -0.137 0.000 0.850 350 Q CB 0.040 28.715 28.738 -0.104 0.000 0.901 350 Q HN 0.616 nan 8.270 nan 0.000 0.429 351 G N -0.094 108.722 108.800 0.026 0.000 2.403 351 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.216 351 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.216 351 G C 1.181 176.104 174.900 0.038 0.000 1.154 351 G CA 0.930 46.058 45.100 0.046 0.000 0.784 351 G HN 0.478 nan 8.290 nan 0.000 0.538 352 G N -1.157 107.674 108.800 0.052 0.000 3.443 352 G HA2 0.226 4.185 3.960 -0.001 0.000 0.252 352 G HA3 0.226 4.185 3.960 -0.001 0.000 0.252 352 G C 0.545 175.439 174.900 -0.011 0.000 1.015 352 G CA 0.429 45.562 45.100 0.054 0.000 0.891 352 G HN 0.151 nan 8.290 nan 0.000 0.510 353 N N -0.761 117.901 118.700 -0.065 0.000 2.753 353 N HA -0.219 4.521 4.740 -0.001 0.000 0.251 353 N C 1.065 176.458 175.510 -0.196 0.000 1.097 353 N CA 1.303 54.266 53.050 -0.145 0.000 0.786 353 N CB -1.159 37.221 38.487 -0.178 0.000 1.137 353 N HN 0.458 nan 8.380 nan 0.000 0.566 354 M N -1.195 118.299 119.600 -0.178 0.000 2.576 354 M HA -0.256 4.224 4.480 -0.001 0.000 0.200 354 M C 0.873 176.841 176.300 -0.554 0.000 0.487 354 M CA 1.194 56.228 55.300 -0.444 0.000 0.553 354 M CB -1.177 31.079 32.600 -0.572 0.000 2.042 354 M HN 0.348 nan 8.290 nan 0.000 0.758 355 E N -0.431 119.624 120.200 -0.242 0.000 2.160 355 E HA -0.206 4.144 4.350 -0.001 0.000 0.195 355 E C 1.531 178.067 176.600 -0.107 0.000 0.991 355 E CA 1.916 58.241 56.400 -0.124 0.000 0.810 355 E CB -0.263 29.439 29.700 0.003 0.000 0.742 355 E HN 0.959 nan 8.360 nan 0.000 0.466 356 W N 0.736 122.030 121.300 -0.010 0.000 2.421 356 W HA -0.110 4.550 4.660 -0.001 0.000 0.270 356 W C 1.580 178.051 176.519 -0.079 0.000 1.233 356 W CA 0.209 57.543 57.345 -0.019 0.000 1.226 356 W CB -0.579 28.878 29.460 -0.005 0.000 1.121 356 W HN 0.099 nan 8.180 nan 0.000 0.579 357 L N 2.627 123.231 121.223 -1.031 0.000 2.127 357 L HA -0.003 4.337 4.340 -0.001 0.000 0.203 357 L C 1.113 177.728 176.870 -0.425 0.000 1.080 357 L CA 2.663 56.931 54.840 -0.953 0.000 0.768 357 L CB -0.620 40.606 42.059 -1.389 0.000 0.924 357 L HN 0.017 nan 8.230 nan 0.000 0.444 358 D N -3.478 116.701 120.400 -0.369 0.000 2.563 358 D HA 0.139 4.778 4.640 -0.001 0.000 0.256 358 D C 0.026 176.193 176.300 -0.221 0.000 1.400 358 D CA -0.279 53.548 54.000 -0.289 0.000 0.800 358 D CB -0.570 40.063 40.800 -0.277 0.000 1.145 358 D HN 0.366 nan 8.370 nan 0.000 0.501 359 H N -0.267 118.649 119.070 -0.257 0.000 2.690 359 H HA 0.620 5.176 4.556 -0.001 0.000 0.368 359 H C 1.209 176.451 175.328 -0.143 0.000 1.150 359 H CA 0.808 56.739 56.048 -0.196 0.000 1.174 359 H CB 1.662 31.331 29.762 -0.155 0.000 1.684 359 H HN 0.131 nan 8.280 nan 0.000 0.538 360 G N 3.458 111.719 108.800 -0.898 0.000 2.557 360 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.292 360 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.292 360 G C 1.025 175.761 174.900 -0.275 0.000 1.162 360 G CA 0.482 45.210 45.100 -0.620 0.000 0.964 360 G HN 0.647 nan 8.290 nan 0.000 0.541 361 E N 1.179 121.292 120.200 -0.145 0.000 2.265 361 E HA 0.050 4.399 4.350 -0.001 0.000 0.196 361 E C 2.570 179.157 176.600 -0.021 0.000 0.996 361 E CA 1.454 57.827 56.400 -0.046 0.000 0.832 361 E CB -0.214 29.490 29.700 0.007 0.000 0.756 361 E HN 0.808 nan 8.360 nan 0.000 0.491 362 A N 0.390 123.162 122.820 -0.080 0.000 2.303 362 A HA 0.448 4.768 4.320 -0.001 0.000 0.217 362 A C 0.950 178.367 177.584 -0.279 0.000 1.205 362 A CA 0.760 52.761 52.037 -0.060 0.000 0.875 362 A CB 0.702 19.691 19.000 -0.018 0.000 0.910 362 A HN 0.250 nan 8.150 nan 0.000 0.501 363 G N -1.060 107.390 108.800 -0.583 0.000 2.317 363 G HA2 0.383 4.342 3.960 -0.001 0.000 0.293 363 G HA3 0.383 4.342 3.960 -0.001 0.000 0.293 363 G C -2.903 171.509 174.900 -0.814 0.000 1.287 363 G CA 0.233 44.600 45.100 -1.223 0.000 0.850 363 G HN -0.177 nan 8.290 nan 0.000 0.515 364 P HA 0.241 nan 4.420 nan 0.000 0.261 364 P C 0.507 177.724 177.300 -0.139 0.000 1.268 364 P CA 0.006 62.940 63.100 -0.277 0.000 0.833 364 P CB 0.141 31.765 31.700 -0.127 0.000 1.231 365 c N 1.503 120.022 118.600 -0.135 0.000 2.637 365 c HA 0.549 5.119 4.570 -0.001 0.000 0.418 365 c C 1.472 175.617 174.090 0.091 0.000 1.319 365 c CA -0.467 55.836 56.329 -0.043 0.000 1.949 365 c CB -0.376 42.087 42.510 -0.077 0.000 2.639 365 c HN 0.310 nan 8.230 nan 0.000 0.594 366 A N 2.949 125.793 122.820 0.040 0.000 2.287 366 A HA 0.514 4.833 4.320 -0.001 0.000 0.273 366 A C 0.128 177.692 177.584 -0.032 0.000 1.091 366 A CA -0.335 51.743 52.037 0.068 0.000 0.817 366 A CB 0.241 19.247 19.000 0.010 0.000 1.069 366 A HN 0.834 nan 8.150 nan 0.000 0.492 367 K N 0.210 120.582 120.400 -0.048 0.000 2.472 367 K HA 0.349 4.668 4.320 -0.001 0.000 0.280 367 K C 1.197 177.694 176.600 -0.172 0.000 1.028 367 K CA 1.708 57.849 56.287 -0.243 0.000 1.045 367 K CB -0.387 32.054 32.500 -0.099 0.000 0.902 367 K HN 1.747 nan 8.250 nan 0.000 0.478 368 G N 3.080 111.752 108.800 -0.214 0.000 2.225 368 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.254 368 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.254 368 G C 0.971 175.786 174.900 -0.143 0.000 0.988 368 G CA 0.552 45.559 45.100 -0.156 0.000 0.625 368 G HN 0.707 nan 8.290 nan 0.000 0.527 369 E N 0.349 120.466 120.200 -0.139 0.000 2.150 369 E HA 0.069 4.419 4.350 -0.001 0.000 0.193 369 E C 2.424 178.950 176.600 -0.123 0.000 0.985 369 E CA 1.157 57.492 56.400 -0.109 0.000 0.814 369 E CB -0.497 29.152 29.700 -0.084 0.000 0.752 369 E HN 0.548 nan 8.360 nan 0.000 0.466 370 G N 0.170 108.876 108.800 -0.157 0.000 2.985 370 G HA2 0.225 4.184 3.960 -0.001 0.000 0.209 370 G HA3 0.225 4.184 3.960 -0.001 0.000 0.209 370 G C 0.303 175.091 174.900 -0.186 0.000 1.165 370 G CA 0.244 45.244 45.100 -0.167 0.000 0.776 370 G HN 0.313 nan 8.290 nan 0.000 0.541 371 A N 1.047 123.752 122.820 -0.192 0.000 2.511 371 A HA 0.461 4.780 4.320 -0.001 0.000 0.242 371 A C -0.583 176.812 177.584 -0.316 0.000 1.069 371 A CA -0.742 51.153 52.037 -0.237 0.000 0.763 371 A CB 0.710 19.592 19.000 -0.195 0.000 1.001 371 A HN 0.098 nan 8.150 nan 0.000 0.498 372 P HA -0.240 nan 4.420 nan 0.000 0.217 372 P C 1.780 178.774 177.300 -0.510 0.000 1.151 372 P CA 2.239 64.783 63.100 -0.925 0.000 0.849 372 P CB 0.028 30.669 31.700 -1.764 0.000 0.787 373 S N -1.580 113.910 115.700 -0.349 0.000 2.419 373 S HA -0.194 4.276 4.470 -0.001 0.000 0.233 373 S C 1.953 176.473 174.600 -0.133 0.000 1.016 373 S CA 1.673 59.756 58.200 -0.195 0.000 0.974 373 S CB -1.351 61.757 63.200 -0.154 0.000 0.786 373 S HN 0.127 nan 8.310 nan 0.000 0.492 374 N N 1.288 119.905 118.700 -0.139 0.000 2.251 374 N HA 0.223 4.962 4.740 -0.001 0.000 0.181 374 N C 1.548 177.021 175.510 -0.060 0.000 1.019 374 N CA 0.941 53.936 53.050 -0.092 0.000 0.862 374 N CB -0.396 38.035 38.487 -0.094 0.000 0.992 374 N HN 0.433 nan 8.380 nan 0.000 0.429 375 I N 0.458 120.993 120.570 -0.057 0.000 2.151 375 I HA -0.295 3.875 4.170 -0.001 0.000 0.243 375 I C 2.012 178.164 176.117 0.059 0.000 1.080 375 I CA 1.361 62.678 61.300 0.029 0.000 1.339 375 I CB -0.428 37.657 38.000 0.142 0.000 1.039 375 I HN 0.136 nan 8.210 nan 0.000 0.409 376 V N -1.845 118.109 119.914 0.066 0.000 2.913 376 V HA -0.202 3.917 4.120 -0.001 0.000 0.260 376 V C 2.002 178.080 176.094 -0.027 0.000 1.098 376 V CA 1.267 63.589 62.300 0.035 0.000 1.121 376 V CB -0.861 30.990 31.823 0.046 0.000 0.714 376 V HN 0.481 nan 8.190 nan 0.000 0.487 377 Q N 0.205 119.990 119.800 -0.026 0.000 2.187 377 Q HA 0.005 4.344 4.340 -0.001 0.000 0.199 377 Q C 2.393 178.381 176.000 -0.020 0.000 0.957 377 Q CA 1.577 57.363 55.803 -0.029 0.000 0.857 377 Q CB -0.029 28.690 28.738 -0.031 0.000 0.929 377 Q HN 0.647 nan 8.270 nan 0.000 0.453 378 V N 0.381 120.287 119.914 -0.013 0.000 2.346 378 V HA -0.094 4.026 4.120 -0.001 0.000 0.244 378 V C 0.583 176.680 176.094 0.005 0.000 1.037 378 V CA 1.132 63.429 62.300 -0.005 0.000 1.029 378 V CB 0.160 31.978 31.823 -0.007 0.000 0.663 378 V HN 0.209 nan 8.190 nan 0.000 0.454 379 E N -0.352 119.852 120.200 0.008 0.000 2.502 379 E HA 0.289 4.639 4.350 -0.001 0.000 0.261 379 E C -2.251 174.334 176.600 -0.024 0.000 0.974 379 E CA -2.202 54.209 56.400 0.017 0.000 0.795 379 E CB 1.743 31.467 29.700 0.039 0.000 1.385 379 E HN 0.082 nan 8.360 nan 0.000 0.400 380 P HA 0.011 nan 4.420 nan 0.000 0.222 380 P C -0.256 176.635 177.300 -0.681 0.000 1.147 380 P CA 0.809 63.678 63.100 -0.386 0.000 0.790 380 P CB 0.071 31.483 31.700 -0.479 0.000 0.780 381 F N -0.182 119.791 119.950 0.039 0.000 2.622 381 F HA 0.395 4.922 4.527 -0.001 0.000 0.338 381 F C -2.504 173.311 175.800 0.026 0.000 1.334 381 F CA -2.942 55.071 58.000 0.022 0.000 1.179 381 F CB 0.673 39.678 39.000 0.007 0.000 1.471 381 F HN -0.236 nan 8.300 nan 0.000 0.576 382 P HA 0.197 nan 4.420 nan 0.000 0.271 382 P C -0.589 176.770 177.300 0.097 0.000 1.216 382 P CA 0.091 63.246 63.100 0.093 0.000 0.776 382 P CB 0.759 32.486 31.700 0.044 0.000 0.881 383 E N 0.348 120.584 120.200 0.061 0.000 2.416 383 E HA 0.673 5.022 4.350 -0.001 0.000 0.280 383 E C -1.922 174.679 176.600 0.001 0.000 1.055 383 E CA -1.141 55.282 56.400 0.038 0.000 0.825 383 E CB 1.457 31.183 29.700 0.043 0.000 1.312 383 E HN 0.166 nan 8.360 nan 0.000 0.452 384 V N 0.567 120.449 119.914 -0.053 0.000 2.925 384 V HA 0.684 4.803 4.120 -0.001 0.000 0.311 384 V C -1.493 174.453 176.094 -0.247 0.000 1.104 384 V CA -0.168 62.038 62.300 -0.155 0.000 0.954 384 V CB 2.509 34.190 31.823 -0.237 0.000 1.022 384 V HN 0.884 nan 8.190 nan 0.000 0.427 385 T N 5.666 120.060 114.554 -0.266 0.000 2.841 385 T HA 0.628 4.978 4.350 -0.001 0.000 0.285 385 T C -1.597 172.975 174.700 -0.214 0.000 0.991 385 T CA -0.068 61.910 62.100 -0.204 0.000 0.966 385 T CB 0.944 69.770 68.868 -0.069 0.000 0.962 385 T HN 0.492 nan 8.240 nan 0.000 0.438 386 Y N 1.482 121.803 120.300 0.036 0.000 2.341 386 Y HA 0.624 5.174 4.550 -0.001 0.000 0.337 386 Y C 0.833 176.771 175.900 0.064 0.000 1.014 386 Y CA -0.825 57.303 58.100 0.046 0.000 1.111 386 Y CB 1.766 40.215 38.460 -0.017 0.000 1.194 386 Y HN 0.505 nan 8.280 nan 0.000 0.462 387 T N 3.465 118.169 114.554 0.251 0.000 2.912 387 T HA 0.283 4.632 4.350 -0.001 0.000 0.299 387 T C -0.676 174.128 174.700 0.174 0.000 1.052 387 T CA -1.180 61.020 62.100 0.166 0.000 0.996 387 T CB 0.985 69.911 68.868 0.096 0.000 1.070 387 T HN 0.643 nan 8.240 nan 0.000 0.465 388 N N 1.625 120.439 118.700 0.190 0.000 2.727 388 N HA -0.130 4.610 4.740 -0.001 0.000 0.251 388 N C -0.405 175.232 175.510 0.212 0.000 1.040 388 N CA 0.260 53.452 53.050 0.238 0.000 0.712 388 N CB -1.313 37.217 38.487 0.072 0.000 0.912 388 N HN 0.610 nan 8.380 nan 0.000 0.545 389 L N 0.491 121.846 121.223 0.220 0.000 2.559 389 L HA 0.052 4.391 4.340 -0.001 0.000 0.274 389 L C 1.280 178.231 176.870 0.135 0.000 1.205 389 L CA 0.610 55.545 54.840 0.158 0.000 0.907 389 L CB 0.118 42.339 42.059 0.270 0.000 1.153 389 L HN 0.276 nan 8.230 nan 0.000 0.490 390 R N 3.644 124.106 120.500 -0.064 0.000 2.566 390 R HA 0.631 4.971 4.340 -0.001 0.000 0.271 390 R C -1.978 174.308 176.300 -0.024 0.000 1.071 390 R CA -1.048 55.021 56.100 -0.053 0.000 0.915 390 R CB 1.215 31.497 30.300 -0.029 0.000 1.228 390 R HN 0.650 nan 8.270 nan 0.000 0.449 391 W N 0.786 122.012 121.300 -0.122 0.000 3.118 391 W HA 0.832 5.491 4.660 -0.001 0.000 0.328 391 W C -0.629 175.920 176.519 0.050 0.000 1.239 391 W CA -0.374 56.957 57.345 -0.023 0.000 1.176 391 W CB 1.285 30.797 29.460 0.088 0.000 1.433 391 W HN 1.054 nan 8.180 nan 0.000 0.562 392 G N 0.101 109.112 108.800 0.352 0.000 2.441 392 G HA2 0.129 4.089 3.960 -0.001 0.000 0.222 392 G HA3 0.129 4.089 3.960 -0.001 0.000 0.222 392 G C -1.303 173.872 174.900 0.457 0.000 1.254 392 G CA -1.111 44.146 45.100 0.262 0.000 0.959 392 G HN 0.722 nan 8.290 nan 0.000 0.474 393 E N 0.577 120.997 120.200 0.367 0.000 2.442 393 E HA 0.191 4.541 4.350 -0.001 0.000 0.262 393 E C 0.435 177.183 176.600 0.246 0.000 1.004 393 E CA -0.261 56.343 56.400 0.341 0.000 0.928 393 E CB 0.720 30.543 29.700 0.205 0.000 0.937 393 E HN 0.269 nan 8.360 nan 0.000 0.446 394 I N 2.379 123.067 120.570 0.196 0.000 2.826 394 I HA -0.128 4.042 4.170 -0.001 0.000 0.295 394 I C 1.630 177.844 176.117 0.162 0.000 1.213 394 I CA 1.356 62.770 61.300 0.190 0.000 1.436 394 I CB -0.574 37.502 38.000 0.126 0.000 1.348 394 I HN 0.960 nan 8.210 nan 0.000 0.570 395 G N 4.723 113.663 108.800 0.233 0.000 2.179 395 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.260 395 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.260 395 G C 0.859 175.647 174.900 -0.187 0.000 0.977 395 G CA 0.728 45.875 45.100 0.078 0.000 0.641 395 G HN 0.758 nan 8.290 nan 0.000 0.533 396 S N -0.669 114.998 115.700 -0.055 0.000 2.511 396 S HA 0.178 4.648 4.470 -0.001 0.000 0.214 396 S C 1.985 176.521 174.600 -0.106 0.000 0.997 396 S CA 1.438 59.581 58.200 -0.095 0.000 0.908 396 S CB 0.040 63.237 63.200 -0.005 0.000 0.803 396 S HN 1.215 nan 8.310 nan 0.000 0.504 397 T N -1.010 113.530 114.554 -0.023 0.000 3.081 397 T HA 0.287 4.636 4.350 -0.001 0.000 0.250 397 T C 0.421 175.150 174.700 0.049 0.000 1.100 397 T CA -0.096 62.022 62.100 0.030 0.000 1.038 397 T CB -0.619 68.318 68.868 0.116 0.000 0.962 397 T HN 0.689 nan 8.240 nan 0.000 0.516 398 Y N -1.214 119.085 120.300 -0.001 0.000 2.876 398 Y HA 0.865 5.415 4.550 -0.001 0.000 0.317 398 Y C -0.274 175.641 175.900 0.025 0.000 1.369 398 Y CA -1.064 57.039 58.100 0.006 0.000 1.101 398 Y CB 0.510 38.998 38.460 0.046 0.000 1.346 398 Y HN 0.285 nan 8.280 nan 0.000 0.505 399 Q N 0.000 119.926 119.800 0.210 0.000 2.315 399 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 399 Q CA 0.000 nan 55.803 nan 0.000 1.022 399 Q CB 0.000 nan 28.738 nan 0.000 1.108 399 Q HN 0.000 nan 8.270 nan 0.000 0.481