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 1ojj_1_A 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 0.000 176.438 176.600 -0.270 0.000 0.988 2 K CA 0.000 56.178 56.287 -0.182 0.000 0.838 2 K CB 0.000 32.434 32.500 -0.111 0.000 1.064 3 P HA 0.036 nan 4.420 nan 0.000 0.265 3 P C -0.218 176.969 177.300 -0.188 0.000 1.193 3 P CA 0.133 62.971 63.100 -0.437 0.000 0.765 3 P CB 0.873 32.260 31.700 -0.523 0.000 0.823 4 G N 2.081 110.817 108.800 -0.107 0.000 2.525 4 G HA2 0.072 4.036 3.960 0.006 0.000 0.287 4 G HA3 0.072 4.036 3.960 0.006 0.000 0.287 4 G C 0.625 175.562 174.900 0.062 0.000 1.350 4 G CA -0.326 44.780 45.100 0.010 0.000 1.039 4 G HN 0.369 nan 8.290 nan 0.000 0.513 5 E N -0.484 119.765 120.200 0.081 0.000 2.285 5 E HA -0.019 4.335 4.350 0.006 0.000 0.194 5 E C 0.929 177.585 176.600 0.093 0.000 0.997 5 E CA 0.487 56.933 56.400 0.077 0.000 0.845 5 E CB -0.171 29.565 29.700 0.061 0.000 0.782 5 E HN 0.312 nan 8.360 nan 0.000 0.491 6 T N 2.751 117.373 114.554 0.114 0.000 2.901 6 T HA 0.089 4.443 4.350 0.006 0.000 0.301 6 T C 0.468 175.250 174.700 0.136 0.000 1.012 6 T CA -0.291 61.876 62.100 0.112 0.000 1.135 6 T CB 1.031 69.969 68.868 0.117 0.000 0.936 6 T HN -0.196 nan 8.240 nan 0.000 0.539 7 K N 2.657 123.118 120.400 0.101 0.000 2.326 7 K HA 0.166 4.490 4.320 0.006 0.000 0.275 7 K C 0.273 176.913 176.600 0.068 0.000 1.018 7 K CA -0.265 56.077 56.287 0.092 0.000 0.962 7 K CB 0.756 33.289 32.500 0.055 0.000 0.953 7 K HN 0.601 nan 8.250 nan 0.000 0.475 8 E N 1.751 121.962 120.200 0.018 0.000 2.130 8 E HA 0.161 4.515 4.350 0.006 0.000 0.284 8 E C -1.236 175.172 176.600 -0.319 0.000 1.018 8 E CA -0.427 55.859 56.400 -0.189 0.000 0.817 8 E CB 0.707 30.119 29.700 -0.480 0.000 1.078 8 E HN 0.162 nan 8.360 nan 0.000 0.396 9 V N 6.237 126.013 119.914 -0.230 0.000 2.266 9 V HA 0.206 4.330 4.120 0.006 0.000 0.271 9 V C -0.638 175.238 176.094 -0.363 0.000 1.032 9 V CA -0.730 61.440 62.300 -0.215 0.000 0.806 9 V CB 0.199 31.988 31.823 -0.058 0.000 1.052 9 V HN 0.736 nan 8.190 nan 0.000 0.449 10 H N 4.810 123.661 119.070 -0.365 0.000 2.722 10 H HA 0.284 4.843 4.556 0.005 0.000 0.328 10 H C -2.270 172.874 175.328 -0.306 0.000 1.067 10 H CA -1.369 54.364 56.048 -0.525 0.000 1.447 10 H CB 0.541 30.077 29.762 -0.377 0.000 1.469 10 H HN 0.422 nan 8.280 nan 0.000 0.544 11 P HA -0.044 nan 4.420 nan 0.000 0.268 11 P C -0.485 176.850 177.300 0.059 0.000 1.204 11 P CA -0.042 63.000 63.100 -0.096 0.000 0.768 11 P CB 0.581 32.196 31.700 -0.142 0.000 0.842 12 Q N 1.997 121.816 119.800 0.033 0.000 2.259 12 Q HA 0.537 4.880 4.340 0.006 0.000 0.249 12 Q C -1.397 174.475 176.000 -0.214 0.000 0.914 12 Q CA -0.654 55.026 55.803 -0.206 0.000 0.904 12 Q CB 0.613 29.244 28.738 -0.178 0.000 1.213 12 Q HN 0.278 nan 8.270 nan 0.000 0.428 13 L N 2.685 123.721 121.223 -0.312 0.000 2.439 13 L HA 0.426 4.770 4.340 0.006 0.000 0.270 13 L C -1.131 175.591 176.870 -0.246 0.000 0.972 13 L CA -0.035 54.691 54.840 -0.191 0.000 0.836 13 L CB 2.406 44.408 42.059 -0.095 0.000 1.255 13 L HN 0.582 nan 8.230 nan 0.000 0.404 14 T N 3.293 117.712 114.554 -0.225 0.000 2.794 14 T HA 0.586 4.940 4.350 0.006 0.000 0.296 14 T C 0.230 174.711 174.700 -0.366 0.000 0.949 14 T CA 0.082 61.985 62.100 -0.329 0.000 1.101 14 T CB 0.641 69.308 68.868 -0.335 0.000 0.905 14 T HN 0.813 nan 8.240 nan 0.000 0.516 15 T N 0.262 114.535 114.554 -0.468 0.000 2.807 15 T HA 0.840 5.194 4.350 0.006 0.000 0.277 15 T C -0.990 173.219 174.700 -0.819 0.000 1.006 15 T CA -0.859 60.998 62.100 -0.405 0.000 1.006 15 T CB 1.046 69.856 68.868 -0.097 0.000 1.274 15 T HN 0.342 nan 8.240 nan 0.000 0.569 16 F N -0.439 119.301 119.950 -0.351 0.000 2.599 16 F HA 0.706 5.237 4.527 0.006 0.000 0.311 16 F C 0.109 175.534 175.800 -0.625 0.000 1.076 16 F CA -1.302 56.474 58.000 -0.373 0.000 0.937 16 F CB 2.131 40.991 39.000 -0.234 0.000 1.282 16 F HN 0.268 nan 8.300 nan 0.000 0.460 17 R N 1.361 121.678 120.500 -0.305 0.000 2.437 17 R HA 0.661 5.005 4.340 0.006 0.000 0.310 17 R C -1.619 174.582 176.300 -0.164 0.000 0.955 17 R CA -0.572 55.293 56.100 -0.392 0.000 0.851 17 R CB 1.418 31.504 30.300 -0.356 0.000 1.161 17 R HN 0.675 nan 8.270 nan 0.000 0.446 18 c N 1.371 119.896 118.600 -0.125 0.000 2.507 18 c HA 0.776 5.349 4.570 0.006 0.000 0.319 18 c C 0.494 174.584 174.090 0.001 0.000 1.208 18 c CA -0.629 55.672 56.329 -0.046 0.000 1.619 18 c CB 1.761 44.252 42.510 -0.032 0.000 2.230 18 c HN 0.915 nan 8.230 nan 0.000 0.492 19 T N -0.921 113.634 114.554 0.001 0.000 2.883 19 T HA 0.430 4.784 4.350 0.006 0.000 0.296 19 T C 0.571 175.273 174.700 0.004 0.000 1.117 19 T CA -0.739 61.376 62.100 0.026 0.000 1.006 19 T CB 1.457 70.341 68.868 0.025 0.000 1.191 19 T HN 0.596 nan 8.240 nan 0.000 0.508 20 K N 0.111 120.519 120.400 0.012 0.000 2.057 20 K HA -0.111 4.212 4.320 0.006 0.000 0.207 20 K C 2.343 178.935 176.600 -0.014 0.000 1.049 20 K CA 1.315 57.596 56.287 -0.010 0.000 0.931 20 K CB -0.144 32.356 32.500 -0.000 0.000 0.714 20 K HN 0.588 nan 8.250 nan 0.000 0.440 21 R N 0.094 120.592 120.500 -0.003 0.000 2.073 21 R HA -0.071 4.273 4.340 0.006 0.000 0.229 21 R C 1.992 178.285 176.300 -0.011 0.000 1.120 21 R CA 1.603 57.699 56.100 -0.005 0.000 0.967 21 R CB -0.165 30.136 30.300 0.002 0.000 0.862 21 R HN 0.243 nan 8.270 nan 0.000 0.436 22 G N -1.321 107.472 108.800 -0.012 0.000 3.159 22 G HA2 0.384 4.348 3.960 0.006 0.000 0.232 22 G HA3 0.384 4.348 3.960 0.006 0.000 0.232 22 G C 0.410 175.296 174.900 -0.024 0.000 1.116 22 G CA 0.179 45.270 45.100 -0.015 0.000 0.767 22 G HN 0.682 nan 8.290 nan 0.000 0.547 23 G N -0.767 108.013 108.800 -0.033 0.000 2.598 23 G HA2 -0.254 3.710 3.960 0.006 0.000 0.244 23 G HA3 -0.254 3.710 3.960 0.006 0.000 0.244 23 G C -0.006 174.864 174.900 -0.051 0.000 1.302 23 G CA -0.094 44.974 45.100 -0.053 0.000 0.903 23 G HN 0.720 nan 8.290 nan 0.000 0.575 24 c N 1.009 119.562 118.600 -0.078 0.000 2.347 24 c HA 0.672 5.245 4.570 0.006 0.000 0.353 24 c C 0.669 174.799 174.090 0.067 0.000 1.273 24 c CA -0.308 55.987 56.329 -0.058 0.000 1.861 24 c CB 0.114 42.486 42.510 -0.230 0.000 2.420 24 c HN 0.592 nan 8.230 nan 0.000 0.542 25 K N 4.814 125.292 120.400 0.130 0.000 2.292 25 K HA 0.468 4.792 4.320 0.006 0.000 0.257 25 K C -2.538 174.120 176.600 0.097 0.000 0.940 25 K CA -1.253 55.108 56.287 0.124 0.000 0.811 25 K CB 1.868 34.373 32.500 0.009 0.000 1.120 25 K HN 0.437 nan 8.250 nan 0.000 0.428 26 P HA 0.141 nan 4.420 nan 0.000 0.274 26 P C -1.299 175.798 177.300 -0.339 0.000 1.231 26 P CA -0.349 62.499 63.100 -0.419 0.000 0.790 26 P CB 1.204 32.718 31.700 -0.310 0.000 0.951 27 A N 1.617 124.171 122.820 -0.444 0.000 2.515 27 A HA 0.600 4.924 4.320 0.006 0.000 0.298 27 A C -0.503 176.897 177.584 -0.306 0.000 1.059 27 A CA -0.497 51.359 52.037 -0.302 0.000 0.698 27 A CB 0.978 19.808 19.000 -0.282 0.000 1.289 27 A HN 0.398 nan 8.150 nan 0.000 0.404 28 T N 2.519 116.931 114.554 -0.236 0.000 2.771 28 T HA 0.472 4.826 4.350 0.006 0.000 0.291 28 T C -0.012 174.507 174.700 -0.302 0.000 0.954 28 T CA 0.194 62.118 62.100 -0.294 0.000 1.045 28 T CB 0.064 68.788 68.868 -0.240 0.000 0.917 28 T HN 0.693 nan 8.240 nan 0.000 0.484 29 N N 1.087 119.535 118.700 -0.420 0.000 2.577 29 N HA 0.761 5.505 4.740 0.006 0.000 0.285 29 N C -1.412 173.668 175.510 -0.716 0.000 1.309 29 N CA -0.728 52.121 53.050 -0.336 0.000 0.798 29 N CB 1.479 39.910 38.487 -0.093 0.000 1.463 29 N HN 0.391 nan 8.380 nan 0.000 0.518 30 F N 0.232 120.140 119.950 -0.069 0.000 2.611 30 F HA 0.582 5.112 4.527 0.004 0.000 0.324 30 F C -0.510 175.229 175.800 -0.102 0.000 1.061 30 F CA -0.834 57.091 58.000 -0.125 0.000 0.954 30 F CB 1.257 40.114 39.000 -0.239 0.000 1.301 30 F HN 0.029 nan 8.300 nan 0.000 0.482 31 I N 2.415 123.031 120.570 0.077 0.000 2.404 31 I HA 0.476 4.650 4.170 0.006 0.000 0.293 31 I C -0.970 175.193 176.117 0.077 0.000 0.992 31 I CA -0.782 60.547 61.300 0.047 0.000 1.149 31 I CB 1.543 39.549 38.000 0.010 0.000 1.315 31 I HN 0.285 nan 8.210 nan 0.000 0.446 32 V N 7.578 127.602 119.914 0.183 0.000 2.588 32 V HA 0.483 4.606 4.120 0.006 0.000 0.304 32 V C -0.318 175.915 176.094 0.231 0.000 1.042 32 V CA -0.574 61.937 62.300 0.352 0.000 0.877 32 V CB 2.392 34.424 31.823 0.348 0.000 0.996 32 V HN 0.573 nan 8.190 nan 0.000 0.425 33 L N 4.039 125.429 121.223 0.279 0.000 2.452 33 L HA 0.304 4.648 4.340 0.006 0.000 0.267 33 L C 0.535 177.443 176.870 0.064 0.000 1.188 33 L CA -0.018 54.789 54.840 -0.056 0.000 0.821 33 L CB 0.592 42.361 42.059 -0.484 0.000 1.102 33 L HN 0.775 nan 8.230 nan 0.000 0.470 34 D N 0.220 120.559 120.400 -0.101 0.000 2.506 34 D HA -0.088 4.555 4.640 0.006 0.000 0.234 34 D C 1.233 177.715 176.300 0.303 0.000 1.143 34 D CA 0.746 54.827 54.000 0.135 0.000 0.871 34 D CB 0.966 41.794 40.800 0.046 0.000 1.190 34 D HN 0.570 nan 8.370 nan 0.000 0.459 35 S N 3.231 119.114 115.700 0.305 0.000 2.365 35 S HA -0.238 4.235 4.470 0.006 0.000 0.225 35 S C 1.893 176.587 174.600 0.158 0.000 1.039 35 S CA 0.973 59.263 58.200 0.151 0.000 1.033 35 S CB -0.528 62.725 63.200 0.088 0.000 0.887 35 S HN 0.612 nan 8.310 nan 0.000 0.447 36 L N 1.260 122.577 121.223 0.156 0.000 2.599 36 L HA 0.187 4.531 4.340 0.006 0.000 0.230 36 L C 1.861 178.802 176.870 0.118 0.000 1.141 36 L CA 0.308 55.225 54.840 0.127 0.000 0.877 36 L CB -0.382 41.784 42.059 0.178 0.000 1.009 36 L HN 0.336 nan 8.230 nan 0.000 0.447 37 S N -2.585 113.179 115.700 0.106 0.000 2.524 37 S HA 0.048 4.522 4.470 0.006 0.000 0.216 37 S C 0.469 175.027 174.600 -0.069 0.000 0.987 37 S CA -0.149 58.060 58.200 0.016 0.000 0.909 37 S CB -0.126 63.028 63.200 -0.076 0.000 0.781 37 S HN 0.394 nan 8.310 nan 0.000 0.521 38 H N 1.965 120.966 119.070 -0.115 0.000 2.679 38 H HA 0.269 4.830 4.556 0.009 0.000 0.369 38 H C -2.494 172.833 175.328 -0.001 0.000 1.178 38 H CA -1.217 54.761 56.048 -0.117 0.000 1.419 38 H CB -0.294 29.438 29.762 -0.050 0.000 1.458 38 H HN 0.004 nan 8.280 nan 0.000 0.605 39 P HA 0.014 nan 4.420 nan 0.000 0.267 39 P C -0.593 176.793 177.300 0.142 0.000 1.205 39 P CA 0.381 63.581 63.100 0.166 0.000 0.765 39 P CB 0.445 32.256 31.700 0.185 0.000 0.828 40 I N 4.401 125.038 120.570 0.112 0.000 2.418 40 I HA 0.379 4.553 4.170 0.006 0.000 0.287 40 I C 0.528 176.702 176.117 0.096 0.000 1.008 40 I CA -0.613 60.702 61.300 0.026 0.000 1.104 40 I CB 1.112 39.115 38.000 0.005 0.000 1.264 40 I HN 0.628 nan 8.210 nan 0.000 0.438 41 H N 4.849 123.931 119.070 0.020 0.000 3.048 41 H HA 0.789 5.350 4.556 0.009 0.000 0.296 41 H C -0.885 174.459 175.328 0.026 0.000 1.508 41 H CA -1.065 55.001 56.048 0.028 0.000 1.250 41 H CB 1.245 31.022 29.762 0.025 0.000 1.896 41 H HN 0.366 nan 8.280 nan 0.000 0.604 42 R N 0.044 120.643 120.500 0.166 0.000 2.674 42 R HA 0.712 5.056 4.340 0.006 0.000 0.266 42 R C -0.264 176.106 176.300 0.117 0.000 1.016 42 R CA -0.713 55.434 56.100 0.078 0.000 1.062 42 R CB 1.621 31.972 30.300 0.085 0.000 1.142 42 R HN 0.776 nan 8.270 nan 0.000 0.517 43 A N 1.146 123.993 122.820 0.044 0.000 2.409 43 A HA 0.047 4.371 4.320 0.006 0.000 0.246 43 A C -0.232 177.397 177.584 0.076 0.000 1.099 43 A CA -0.175 51.892 52.037 0.050 0.000 0.789 43 A CB 0.017 19.028 19.000 0.019 0.000 1.053 43 A HN 0.727 nan 8.150 nan 0.000 0.503 44 E N -0.616 119.622 120.200 0.065 0.000 2.502 44 E HA 0.308 4.662 4.350 0.006 0.000 0.261 44 E C 1.223 177.846 176.600 0.038 0.000 0.974 44 E CA 1.169 57.601 56.400 0.053 0.000 0.936 44 E CB 0.124 29.848 29.700 0.040 0.000 0.926 44 E HN 1.266 nan 8.360 nan 0.000 0.459 45 G N 2.692 111.512 108.800 0.034 0.000 2.212 45 G HA2 -0.316 3.648 3.960 0.006 0.000 0.266 45 G HA3 -0.316 3.648 3.960 0.006 0.000 0.266 45 G C 0.708 175.624 174.900 0.026 0.000 0.978 45 G CA 0.365 45.480 45.100 0.025 0.000 0.632 45 G HN 0.510 nan 8.290 nan 0.000 0.537 46 L N 0.949 122.193 121.223 0.035 0.000 2.591 46 L HA 0.447 4.791 4.340 0.006 0.000 0.228 46 L C 1.697 178.589 176.870 0.037 0.000 1.133 46 L CA 0.504 55.365 54.840 0.034 0.000 0.880 46 L CB -0.648 41.433 42.059 0.037 0.000 1.033 46 L HN 1.111 nan 8.230 nan 0.000 0.450 47 G N 0.983 109.805 108.800 0.037 0.000 2.728 47 G HA2 -0.173 3.791 3.960 0.006 0.000 0.294 47 G HA3 -0.173 3.791 3.960 0.006 0.000 0.294 47 G C -2.689 172.238 174.900 0.045 0.000 1.342 47 G CA -0.705 44.415 45.100 0.033 0.000 0.866 47 G HN 0.082 nan 8.290 nan 0.000 0.534 48 P HA 0.652 nan 4.420 nan 0.000 0.279 48 P C 0.629 177.963 177.300 0.056 0.000 1.276 48 P CA 1.152 64.277 63.100 0.042 0.000 0.801 48 P CB 1.126 32.841 31.700 0.026 0.000 1.127 49 G N -1.465 107.376 108.800 0.067 0.000 2.603 49 G HA2 0.291 4.255 3.960 0.006 0.000 0.686 49 G HA3 0.291 4.255 3.960 0.006 0.000 0.686 49 G C -0.254 174.704 174.900 0.097 0.000 1.286 49 G CA -0.446 44.697 45.100 0.072 0.000 0.871 49 G HN 0.745 nan 8.290 nan 0.000 0.568 50 G N -2.091 106.765 108.800 0.093 0.000 2.736 50 G HA2 0.526 4.490 3.960 0.006 0.000 0.229 50 G HA3 0.526 4.490 3.960 0.006 0.000 0.229 50 G C 0.278 175.243 174.900 0.108 0.000 1.380 50 G CA 0.465 45.629 45.100 0.107 0.000 1.040 50 G HN 1.565 nan 8.290 nan 0.000 0.568 51 c N 0.340 119.027 118.600 0.146 0.000 2.751 51 c HA 0.751 5.325 4.570 0.006 0.000 0.248 51 c C 0.735 174.935 174.090 0.182 0.000 1.710 51 c CA -0.038 56.400 56.329 0.181 0.000 1.676 51 c CB -1.120 41.576 42.510 0.310 0.000 3.106 51 c HN 1.410 nan 8.230 nan 0.000 0.502 52 G N 1.378 110.255 108.800 0.128 0.000 2.576 52 G HA2 0.059 4.022 3.960 0.006 0.000 0.686 52 G HA3 0.059 4.022 3.960 0.006 0.000 0.686 52 G C -1.668 173.311 174.900 0.132 0.000 1.242 52 G CA -0.813 44.347 45.100 0.099 0.000 0.819 52 G HN 0.199 nan 8.290 nan 0.000 0.655 53 D N -0.679 119.789 120.400 0.113 0.000 2.326 53 D HA 0.461 5.105 4.640 0.006 0.000 0.248 53 D C 0.163 176.574 176.300 0.184 0.000 1.001 53 D CA -0.258 53.835 54.000 0.154 0.000 0.961 53 D CB 1.263 42.143 40.800 0.133 0.000 1.183 53 D HN 0.560 nan 8.370 nan 0.000 0.502 54 W N 0.653 121.971 121.300 0.031 0.000 2.314 54 W HA 0.283 4.945 4.660 0.003 0.000 0.339 54 W C 1.336 177.853 176.519 -0.004 0.000 1.293 54 W CA 1.717 59.066 57.345 0.007 0.000 1.288 54 W CB 0.155 29.592 29.460 -0.038 0.000 1.186 54 W HN 0.660 nan 8.180 nan 0.000 0.566 55 G N 2.978 111.401 108.800 -0.627 0.000 2.194 55 G HA2 -0.263 3.700 3.960 0.006 0.000 0.236 55 G HA3 -0.263 3.700 3.960 0.006 0.000 0.236 55 G C -0.152 174.591 174.900 -0.261 0.000 0.987 55 G CA -0.033 44.714 45.100 -0.589 0.000 0.635 55 G HN 0.569 nan 8.290 nan 0.000 0.520 56 N N 0.858 119.465 118.700 -0.154 0.000 2.312 56 N HA 0.593 5.336 4.740 0.006 0.000 0.296 56 N C -2.935 172.524 175.510 -0.085 0.000 1.193 56 N CA -1.248 51.749 53.050 -0.089 0.000 0.773 56 N CB 2.635 41.099 38.487 -0.038 0.000 1.435 56 N HN 0.037 nan 8.380 nan 0.000 0.484 57 P HA 0.192 nan 4.420 nan 0.000 0.271 57 P C -2.520 174.714 177.300 -0.110 0.000 1.233 57 P CA -0.728 62.305 63.100 -0.111 0.000 0.789 57 P CB -0.546 31.094 31.700 -0.101 0.000 0.951 58 P HA 0.216 nan 4.420 nan 0.000 0.274 58 P C -2.407 174.836 177.300 -0.095 0.000 1.237 58 P CA -1.740 61.267 63.100 -0.155 0.000 0.793 58 P CB -0.986 30.512 31.700 -0.336 0.000 0.977 59 P HA 0.162 nan 4.420 nan 0.000 0.271 59 P C 0.503 177.778 177.300 -0.043 0.000 1.216 59 P CA -0.030 63.051 63.100 -0.032 0.000 0.776 59 P CB 0.866 32.564 31.700 -0.004 0.000 0.881 60 K N 1.278 121.654 120.400 -0.039 0.000 2.283 60 K HA -0.123 4.201 4.320 0.006 0.000 0.202 60 K C 1.465 178.046 176.600 -0.032 0.000 1.048 60 K CA 1.371 57.633 56.287 -0.042 0.000 0.948 60 K CB -0.144 32.334 32.500 -0.037 0.000 0.742 60 K HN 0.570 nan 8.250 nan 0.000 0.458 61 D N 0.668 121.056 120.400 -0.020 0.000 2.117 61 D HA -0.150 4.494 4.640 0.006 0.000 0.197 61 D C 1.708 178.000 176.300 -0.012 0.000 0.987 61 D CA 1.682 55.675 54.000 -0.012 0.000 0.829 61 D CB -0.443 40.355 40.800 -0.003 0.000 0.961 61 D HN 0.194 nan 8.370 nan 0.000 0.460 62 V N -2.483 117.425 119.914 -0.011 0.000 3.565 62 V HA 0.273 4.397 4.120 0.006 0.000 0.260 62 V C 1.086 177.164 176.094 -0.027 0.000 1.231 62 V CA -0.148 62.148 62.300 -0.008 0.000 1.100 62 V CB -0.330 31.501 31.823 0.013 0.000 0.807 62 V HN 0.234 nan 8.190 nan 0.000 0.454 63 c N 2.701 121.272 118.600 -0.048 0.000 3.163 63 c HA 0.488 5.061 4.570 0.006 0.000 0.228 63 c C -0.747 173.288 174.090 -0.091 0.000 1.593 63 c CA -0.504 55.774 56.329 -0.085 0.000 1.489 63 c CB 0.155 42.586 42.510 -0.131 0.000 2.294 63 c HN 0.441 nan 8.230 nan 0.000 0.508 64 P HA -0.047 nan 4.420 nan 0.000 0.223 64 P C -0.106 177.145 177.300 -0.082 0.000 1.151 64 P CA 1.654 64.714 63.100 -0.068 0.000 0.787 64 P CB 0.309 31.978 31.700 -0.052 0.000 0.788 65 D N -3.684 116.654 120.400 -0.103 0.000 2.615 65 D HA 0.132 4.775 4.640 0.006 0.000 0.267 65 D C 0.730 176.928 176.300 -0.171 0.000 1.236 65 D CA -0.955 52.972 54.000 -0.121 0.000 0.839 65 D CB 0.537 41.274 40.800 -0.104 0.000 1.380 65 D HN -0.369 nan 8.370 nan 0.000 0.433 66 V N -0.057 119.736 119.914 -0.202 0.000 2.343 66 V HA -0.223 3.901 4.120 0.006 0.000 0.247 66 V C 2.312 178.123 176.094 -0.471 0.000 1.051 66 V CA 2.353 64.487 62.300 -0.276 0.000 1.036 66 V CB -0.717 30.971 31.823 -0.224 0.000 0.654 66 V HN 0.759 nan 8.190 nan 0.000 0.451 67 E N 0.020 119.875 120.200 -0.575 0.000 2.077 67 E HA -0.199 4.155 4.350 0.006 0.000 0.193 67 E C 2.316 178.716 176.600 -0.333 0.000 0.989 67 E CA 1.631 57.600 56.400 -0.718 0.000 0.800 67 E CB -0.053 29.405 29.700 -0.403 0.000 0.746 67 E HN 0.610 nan 8.360 nan 0.000 0.452 68 S N -0.099 115.479 115.700 -0.202 0.000 2.371 68 S HA -0.155 4.319 4.470 0.006 0.000 0.224 68 S C 2.078 176.626 174.600 -0.086 0.000 1.029 68 S CA 0.806 58.940 58.200 -0.110 0.000 0.978 68 S CB -0.421 62.729 63.200 -0.082 0.000 0.833 68 S HN 0.478 nan 8.310 nan 0.000 0.466 69 c N 2.122 120.661 118.600 -0.102 0.000 2.413 69 c HA -0.042 4.532 4.570 0.006 0.000 0.277 69 c C 2.928 177.043 174.090 0.041 0.000 1.265 69 c CA 0.865 57.174 56.329 -0.032 0.000 1.752 69 c CB -1.452 41.001 42.510 -0.095 0.000 1.998 69 c HN 0.612 nan 8.230 nan 0.000 0.489 70 A N -0.538 122.265 122.820 -0.029 0.000 2.019 70 A HA -0.145 4.179 4.320 0.006 0.000 0.219 70 A C 2.178 179.773 177.584 0.018 0.000 1.164 70 A CA 1.644 53.695 52.037 0.023 0.000 0.644 70 A CB -0.363 18.636 19.000 -0.001 0.000 0.805 70 A HN 0.785 nan 8.150 nan 0.000 0.449 71 K N -1.227 119.170 120.400 -0.005 0.000 2.348 71 K HA 0.103 4.427 4.320 0.006 0.000 0.194 71 K C 0.792 177.386 176.600 -0.009 0.000 1.052 71 K CA 0.346 56.632 56.287 -0.003 0.000 1.004 71 K CB 0.172 32.672 32.500 0.000 0.000 0.873 71 K HN 0.261 nan 8.250 nan 0.000 0.523 72 N N 0.010 118.708 118.700 -0.004 0.000 2.392 72 N HA 0.027 4.771 4.740 0.006 0.000 0.177 72 N C -0.284 175.224 175.510 -0.003 0.000 1.066 72 N CA 0.332 53.382 53.050 0.001 0.000 0.895 72 N CB 0.401 38.892 38.487 0.006 0.000 0.988 72 N HN 0.035 nan 8.380 nan 0.000 0.457 73 c N 2.038 120.638 118.600 0.000 0.000 2.322 73 c HA 0.559 5.133 4.570 0.006 0.000 0.324 73 c C -0.225 173.768 174.090 -0.161 0.000 1.284 73 c CA -1.028 55.283 56.329 -0.031 0.000 1.606 73 c CB 0.650 43.245 42.510 0.142 0.000 2.251 73 c HN 0.117 nan 8.230 nan 0.000 0.502 74 I N 3.834 124.217 120.570 -0.312 0.000 2.433 74 I HA 0.445 4.619 4.170 0.006 0.000 0.292 74 I C -0.118 175.749 176.117 -0.417 0.000 1.001 74 I CA -0.679 60.368 61.300 -0.421 0.000 1.119 74 I CB 1.485 39.096 38.000 -0.649 0.000 1.289 74 I HN 0.736 nan 8.210 nan 0.000 0.438 75 M N 5.704 125.114 119.600 -0.316 0.000 2.072 75 M HA 0.363 4.847 4.480 0.006 0.000 0.331 75 M C -0.492 175.739 176.300 -0.116 0.000 1.004 75 M CA -0.365 54.795 55.300 -0.233 0.000 0.952 75 M CB 0.960 33.354 32.600 -0.343 0.000 1.511 75 M HN 0.391 nan 8.290 nan 0.000 0.422 76 E N 3.123 123.359 120.200 0.060 0.000 2.331 76 E HA 0.325 4.678 4.350 0.006 0.000 0.272 76 E C 0.208 176.986 176.600 0.296 0.000 1.036 76 E CA -0.009 56.492 56.400 0.169 0.000 0.864 76 E CB 1.332 31.155 29.700 0.206 0.000 1.035 76 E HN 0.908 nan 8.360 nan 0.000 0.408 77 G N 1.850 110.857 108.800 0.346 0.000 2.554 77 G HA2 0.252 4.216 3.960 0.006 0.000 0.238 77 G HA3 0.252 4.216 3.960 0.006 0.000 0.238 77 G C -0.034 174.982 174.900 0.194 0.000 1.259 77 G CA -0.409 44.904 45.100 0.354 0.000 0.843 77 G HN 0.431 nan 8.290 nan 0.000 0.582 78 I N 3.291 123.916 120.570 0.093 0.000 2.328 78 I HA 0.231 4.405 4.170 0.006 0.000 0.287 78 I C -1.407 174.752 176.117 0.069 0.000 1.012 78 I CA -2.012 59.264 61.300 -0.040 0.000 1.195 78 I CB 2.877 40.577 38.000 -0.499 0.000 1.350 78 I HN 0.384 nan 8.210 nan 0.000 0.464 79 P HA 0.053 nan 4.420 nan 0.000 0.251 79 P C -0.165 177.198 177.300 0.105 0.000 1.223 79 P CA 0.648 63.795 63.100 0.078 0.000 0.796 79 P CB 0.481 32.217 31.700 0.060 0.000 1.068 80 D N -0.919 119.566 120.400 0.140 0.000 2.330 80 D HA 0.097 4.741 4.640 0.006 0.000 0.249 80 D C 0.150 176.580 176.300 0.217 0.000 1.306 80 D CA -0.773 53.317 54.000 0.150 0.000 0.956 80 D CB 0.132 40.984 40.800 0.087 0.000 1.261 80 D HN -0.267 nan 8.370 nan 0.000 0.544 81 Y N 1.410 121.734 120.300 0.041 0.000 2.497 81 Y HA -0.141 4.412 4.550 0.004 0.000 0.292 81 Y C 2.559 178.524 175.900 0.108 0.000 1.137 81 Y CA 1.467 59.606 58.100 0.065 0.000 1.285 81 Y CB -0.094 38.364 38.460 -0.003 0.000 0.991 81 Y HN 0.454 nan 8.280 nan 0.000 0.556 82 S N -0.845 114.966 115.700 0.185 0.000 2.442 82 S HA -0.187 4.287 4.470 0.006 0.000 0.236 82 S C 1.655 176.272 174.600 0.027 0.000 1.007 82 S CA 0.846 59.101 58.200 0.091 0.000 0.965 82 S CB -0.226 63.005 63.200 0.051 0.000 0.773 82 S HN 0.395 nan 8.310 nan 0.000 0.504 83 Q N -0.050 119.758 119.800 0.013 0.000 2.437 83 Q HA 0.044 4.388 4.340 0.006 0.000 0.210 83 Q C 0.269 176.031 176.000 -0.397 0.000 0.972 83 Q CA 0.954 56.654 55.803 -0.173 0.000 0.903 83 Q CB -0.405 28.204 28.738 -0.214 0.000 0.967 83 Q HN 0.864 nan 8.270 nan 0.000 0.486 84 Y N -0.975 119.251 120.300 -0.122 0.000 2.636 84 Y HA 0.344 4.900 4.550 0.009 0.000 0.260 84 Y C 1.289 177.132 175.900 -0.095 0.000 1.177 84 Y CA 0.038 58.049 58.100 -0.148 0.000 1.209 84 Y CB 0.733 39.037 38.460 -0.261 0.000 1.166 84 Y HN 0.158 nan 8.280 nan 0.000 0.531 85 G N 0.603 109.420 108.800 0.027 0.000 2.160 85 G HA2 -0.250 3.714 3.960 0.006 0.000 0.251 85 G HA3 -0.250 3.714 3.960 0.006 0.000 0.251 85 G C -0.431 174.510 174.900 0.068 0.000 1.008 85 G CA 0.373 45.489 45.100 0.028 0.000 0.724 85 G HN 0.153 nan 8.290 nan 0.000 0.514 86 V N 1.367 121.351 119.914 0.116 0.000 2.378 86 V HA 0.819 4.943 4.120 0.006 0.000 0.288 86 V C 0.399 176.582 176.094 0.149 0.000 1.016 86 V CA 0.196 62.587 62.300 0.152 0.000 0.840 86 V CB 1.627 33.599 31.823 0.248 0.000 0.994 86 V HN 0.891 nan 8.190 nan 0.000 0.431 87 T N 0.559 115.169 114.554 0.094 0.000 2.896 87 T HA 0.829 5.183 4.350 0.006 0.000 0.297 87 T C -0.377 174.351 174.700 0.046 0.000 1.108 87 T CA -0.624 61.516 62.100 0.066 0.000 1.004 87 T CB 2.233 71.127 68.868 0.044 0.000 1.159 87 T HN 0.712 nan 8.240 nan 0.000 0.499 88 T N -0.525 114.046 114.554 0.027 0.000 2.916 88 T HA 0.741 5.094 4.350 0.006 0.000 0.292 88 T C -0.994 173.711 174.700 0.008 0.000 1.055 88 T CA -0.863 61.246 62.100 0.015 0.000 1.009 88 T CB 1.787 70.653 68.868 -0.005 0.000 1.118 88 T HN 0.746 nan 8.240 nan 0.000 0.497 89 N N 0.008 118.712 118.700 0.007 0.000 2.621 89 N HA 0.469 5.213 4.740 0.006 0.000 0.271 89 N C 0.781 176.292 175.510 0.002 0.000 1.181 89 N CA 0.804 53.856 53.050 0.004 0.000 0.805 89 N CB 0.819 39.312 38.487 0.009 0.000 1.351 89 N HN 1.322 nan 8.380 nan 0.000 0.539 90 G N 2.547 111.339 108.800 -0.014 0.000 2.675 90 G HA2 -0.396 3.568 3.960 0.006 0.000 0.312 90 G HA3 -0.396 3.568 3.960 0.006 0.000 0.312 90 G C 0.779 175.663 174.900 -0.027 0.000 1.186 90 G CA 1.200 46.288 45.100 -0.021 0.000 0.965 90 G HN 1.089 nan 8.290 nan 0.000 0.548 91 T N -1.038 113.527 114.554 0.018 0.000 3.122 91 T HA 0.549 4.903 4.350 0.006 0.000 0.250 91 T C 0.900 175.645 174.700 0.075 0.000 1.067 91 T CA 1.149 63.279 62.100 0.050 0.000 0.966 91 T CB -0.122 68.844 68.868 0.164 0.000 1.002 91 T HN 1.771 nan 8.240 nan 0.000 0.542 92 S N 1.533 117.266 115.700 0.055 0.000 2.475 92 S HA 0.715 5.189 4.470 0.006 0.000 0.298 92 S C -0.820 173.816 174.600 0.059 0.000 1.119 92 S CA -0.993 57.246 58.200 0.065 0.000 1.085 92 S CB 1.679 64.907 63.200 0.046 0.000 1.028 92 S HN 0.309 nan 8.310 nan 0.000 0.489 93 L N 2.890 124.166 121.223 0.089 0.000 2.325 93 L HA 0.595 4.939 4.340 0.006 0.000 0.281 93 L C -0.205 176.702 176.870 0.061 0.000 1.004 93 L CA -0.580 54.314 54.840 0.091 0.000 0.823 93 L CB 1.471 43.618 42.059 0.147 0.000 1.236 93 L HN 0.917 nan 8.230 nan 0.000 0.415 94 R N 5.742 126.265 120.500 0.039 0.000 2.338 94 R HA 0.623 4.966 4.340 0.006 0.000 0.317 94 R C -1.687 174.630 176.300 0.028 0.000 0.968 94 R CA -0.611 55.494 56.100 0.008 0.000 0.849 94 R CB 0.803 31.108 30.300 0.008 0.000 1.128 94 R HN 0.773 nan 8.270 nan 0.000 0.448 95 L N 5.100 126.328 121.223 0.008 0.000 2.316 95 L HA 0.372 4.716 4.340 0.006 0.000 0.280 95 L C -0.396 176.496 176.870 0.036 0.000 1.006 95 L CA -0.663 54.202 54.840 0.042 0.000 0.836 95 L CB 1.887 43.989 42.059 0.071 0.000 1.221 95 L HN 0.548 nan 8.230 nan 0.000 0.418 96 Q N 2.033 121.859 119.800 0.043 0.000 2.303 96 Q HA 0.158 4.501 4.340 0.006 0.000 0.257 96 Q C 0.680 176.717 176.000 0.062 0.000 0.941 96 Q CA -0.307 55.525 55.803 0.047 0.000 0.931 96 Q CB 2.017 30.767 28.738 0.020 0.000 1.215 96 Q HN 0.507 nan 8.270 nan 0.000 0.437 97 H N 3.362 122.399 119.070 -0.055 0.000 2.363 97 H HA 0.070 4.629 4.556 0.005 0.000 0.301 97 H C -0.095 175.135 175.328 -0.163 0.000 1.074 97 H CA 0.846 56.805 56.048 -0.147 0.000 1.354 97 H CB 0.579 30.199 29.762 -0.236 0.000 1.397 97 H HN 0.483 nan 8.280 nan 0.000 0.516 98 I N 1.880 122.397 120.570 -0.089 0.000 2.498 98 I HA 0.195 4.369 4.170 0.006 0.000 0.290 98 I C -0.629 175.564 176.117 0.126 0.000 1.032 98 I CA -0.642 60.629 61.300 -0.048 0.000 1.073 98 I CB 2.696 40.701 38.000 0.008 0.000 1.251 98 I HN 0.016 nan 8.210 nan 0.000 0.426 99 L N 6.367 127.617 121.223 0.045 0.000 2.399 99 L HA 0.358 4.702 4.340 0.006 0.000 0.265 99 L C -1.484 175.367 176.870 -0.032 0.000 1.089 99 L CA -1.483 53.341 54.840 -0.027 0.000 0.802 99 L CB 0.690 42.703 42.059 -0.078 0.000 1.180 99 L HN 0.318 nan 8.230 nan 0.000 0.454 100 P HA -0.199 nan 4.420 nan 0.000 0.217 100 P C 0.543 177.822 177.300 -0.034 0.000 1.148 100 P CA 1.261 64.138 63.100 -0.371 0.000 0.828 100 P CB -0.014 31.473 31.700 -0.355 0.000 0.783 101 D N -2.390 117.994 120.400 -0.026 0.000 2.363 101 D HA 0.090 4.734 4.640 0.006 0.000 0.226 101 D C 1.386 177.711 176.300 0.041 0.000 1.020 101 D CA 0.723 54.726 54.000 0.006 0.000 0.892 101 D CB -0.926 39.856 40.800 -0.030 0.000 0.900 101 D HN 0.237 nan 8.370 nan 0.000 0.531 102 G N -0.090 108.766 108.800 0.093 0.000 2.175 102 G HA2 -0.316 3.648 3.960 0.006 0.000 0.244 102 G HA3 -0.316 3.648 3.960 0.006 0.000 0.244 102 G C 0.332 175.245 174.900 0.021 0.000 0.982 102 G CA -0.175 44.978 45.100 0.088 0.000 0.641 102 G HN 0.443 nan 8.290 nan 0.000 0.527 103 R N -0.300 120.187 120.500 -0.022 0.000 2.679 103 R HA 0.407 4.751 4.340 0.006 0.000 0.268 103 R C 0.124 176.354 176.300 -0.116 0.000 1.044 103 R CA 0.326 56.382 56.100 -0.075 0.000 1.105 103 R CB 0.976 31.205 30.300 -0.118 0.000 0.989 103 R HN 0.122 nan 8.270 nan 0.000 0.447 104 V N 5.135 124.950 119.914 -0.165 0.000 2.225 104 V HA 0.123 4.246 4.120 0.006 0.000 0.264 104 V C -1.403 174.510 176.094 -0.303 0.000 1.067 104 V CA -0.996 61.107 62.300 -0.328 0.000 0.903 104 V CB 0.952 32.567 31.823 -0.346 0.000 1.136 104 V HN 0.818 nan 8.190 nan 0.000 0.456 105 P HA -0.082 nan 4.420 nan 0.000 0.221 105 P C 0.881 178.116 177.300 -0.109 0.000 1.150 105 P CA 0.723 63.739 63.100 -0.140 0.000 0.800 105 P CB 0.293 31.933 31.700 -0.101 0.000 0.787 106 S N 0.436 116.037 115.700 -0.165 0.000 3.447 106 S HA -0.080 4.394 4.470 0.006 0.000 0.371 106 S C -1.938 172.694 174.600 0.054 0.000 0.951 106 S CA -0.159 58.060 58.200 0.032 0.000 1.269 106 S CB -1.221 61.982 63.200 0.004 0.000 0.919 106 S HN 0.250 nan 8.310 nan 0.000 0.516 107 P HA 0.217 nan 4.420 nan 0.000 0.271 107 P C -0.245 177.065 177.300 0.017 0.000 1.216 107 P CA -0.061 63.051 63.100 0.021 0.000 0.776 107 P CB 0.533 32.256 31.700 0.038 0.000 0.881 108 R N 2.131 122.586 120.500 -0.075 0.000 2.480 108 R HA 0.548 4.892 4.340 0.006 0.000 0.306 108 R C -0.785 175.318 176.300 -0.328 0.000 0.958 108 R CA -0.788 55.226 56.100 -0.143 0.000 0.861 108 R CB 1.303 31.490 30.300 -0.187 0.000 1.171 108 R HN 0.413 nan 8.270 nan 0.000 0.445 109 V N 1.048 120.750 119.914 -0.354 0.000 3.001 109 V HA 0.695 4.818 4.120 0.006 0.000 0.314 109 V C -1.544 174.197 176.094 -0.589 0.000 1.099 109 V CA -0.908 61.120 62.300 -0.454 0.000 0.989 109 V CB 1.776 33.543 31.823 -0.095 0.000 1.040 109 V HN 0.657 nan 8.190 nan 0.000 0.434 110 Y N 1.656 121.986 120.300 0.051 0.000 2.562 110 Y HA 0.780 5.346 4.550 0.026 0.000 0.343 110 Y C -0.334 175.608 175.900 0.070 0.000 1.025 110 Y CA -1.625 56.469 58.100 -0.011 0.000 1.082 110 Y CB 1.725 40.130 38.460 -0.092 0.000 1.264 110 Y HN 0.723 nan 8.280 nan 0.000 0.478 111 L N 2.905 124.243 121.223 0.192 0.000 2.260 111 L HA 0.471 4.815 4.340 0.006 0.000 0.289 111 L C -0.972 176.049 176.870 0.252 0.000 1.057 111 L CA 0.001 54.939 54.840 0.162 0.000 0.811 111 L CB 0.003 42.119 42.059 0.096 0.000 1.184 111 L HN 0.556 nan 8.230 nan 0.000 0.429 112 L N 3.646 124.992 121.223 0.205 0.000 2.379 112 L HA 0.372 4.716 4.340 0.006 0.000 0.269 112 L C 0.083 177.041 176.870 0.147 0.000 1.084 112 L CA -0.934 54.001 54.840 0.157 0.000 0.802 112 L CB 1.174 43.239 42.059 0.011 0.000 1.175 112 L HN 0.675 nan 8.230 nan 0.000 0.448 113 D N 0.995 121.468 120.400 0.122 0.000 2.414 113 D HA -0.016 4.627 4.640 0.006 0.000 0.251 113 D C 0.770 177.176 176.300 0.176 0.000 1.252 113 D CA -0.440 53.634 54.000 0.123 0.000 0.999 113 D CB 0.533 41.390 40.800 0.095 0.000 1.093 113 D HN 0.561 nan 8.370 nan 0.000 0.515 114 K N -1.501 118.991 120.400 0.153 0.000 2.442 114 K HA -0.142 4.182 4.320 0.006 0.000 0.198 114 K C 1.374 178.108 176.600 0.225 0.000 1.044 114 K CA 1.490 57.921 56.287 0.241 0.000 0.948 114 K CB -0.679 31.892 32.500 0.119 0.000 0.762 114 K HN 0.533 nan 8.250 nan 0.000 0.472 115 T N -1.506 113.110 114.554 0.104 0.000 3.081 115 T HA 0.136 4.489 4.350 0.006 0.000 0.255 115 T C 0.624 175.308 174.700 -0.028 0.000 1.113 115 T CA 0.218 62.337 62.100 0.031 0.000 1.082 115 T CB -0.222 68.658 68.868 0.020 0.000 0.939 115 T HN 0.417 nan 8.240 nan 0.000 0.506 116 K N -0.389 119.975 120.400 -0.060 0.000 3.529 116 K HA -0.205 4.119 4.320 0.006 0.000 0.313 116 K C 1.011 177.582 176.600 -0.048 0.000 1.316 116 K CA 1.341 57.509 56.287 -0.197 0.000 0.988 116 K CB -1.108 31.180 32.500 -0.354 0.000 1.252 116 K HN 0.392 nan 8.250 nan 0.000 0.438 117 R N 0.268 120.759 120.500 -0.015 0.000 2.476 117 R HA 0.251 4.595 4.340 0.006 0.000 0.276 117 R C 0.087 176.340 176.300 -0.078 0.000 0.941 117 R CA -0.180 55.916 56.100 -0.007 0.000 1.088 117 R CB 0.803 31.106 30.300 0.004 0.000 1.216 117 R HN 0.044 nan 8.270 nan 0.000 0.533 118 R N -0.025 120.412 120.500 -0.105 0.000 2.604 118 R HA 0.264 4.608 4.340 0.006 0.000 0.281 118 R C -1.317 174.911 176.300 -0.120 0.000 1.020 118 R CA -0.759 55.267 56.100 -0.124 0.000 0.899 118 R CB 1.053 31.338 30.300 -0.024 0.000 1.205 118 R HN -0.119 nan 8.270 nan 0.000 0.450 119 Y N 1.204 121.525 120.300 0.034 0.000 2.578 119 Y HA 0.002 4.545 4.550 -0.012 0.000 0.339 119 Y C 0.674 176.584 175.900 0.017 0.000 1.231 119 Y CA 0.168 58.281 58.100 0.022 0.000 1.461 119 Y CB 0.426 38.878 38.460 -0.014 0.000 1.323 119 Y HN 0.490 nan 8.280 nan 0.000 0.590 120 E N 2.882 123.206 120.200 0.207 0.000 2.220 120 E HA 0.096 4.450 4.350 0.006 0.000 0.272 120 E C -1.097 175.544 176.600 0.070 0.000 1.099 120 E CA -0.140 56.350 56.400 0.150 0.000 0.907 120 E CB 0.083 29.897 29.700 0.190 0.000 1.022 120 E HN 0.280 nan 8.360 nan 0.000 0.428 121 M N 5.122 124.754 119.600 0.054 0.000 2.120 121 M HA 0.252 4.736 4.480 0.006 0.000 0.354 121 M C -0.847 175.367 176.300 -0.143 0.000 1.287 121 M CA -0.727 54.521 55.300 -0.088 0.000 1.103 121 M CB 0.323 32.888 32.600 -0.058 0.000 1.623 121 M HN 0.399 nan 8.290 nan 0.000 0.471 122 L N 4.495 125.513 121.223 -0.341 0.000 2.309 122 L HA 0.356 4.700 4.340 0.006 0.000 0.282 122 L C 0.301 176.889 176.870 -0.470 0.000 1.036 122 L CA -0.037 54.586 54.840 -0.361 0.000 0.806 122 L CB 0.724 42.439 42.059 -0.574 0.000 1.220 122 L HN 0.488 nan 8.230 nan 0.000 0.429 123 H N 5.557 124.552 119.070 -0.126 0.000 2.675 123 H HA 0.296 4.856 4.556 0.008 0.000 0.258 123 H C 0.265 175.584 175.328 -0.015 0.000 1.271 123 H CA -0.184 55.818 56.048 -0.076 0.000 1.462 123 H CB 1.169 30.912 29.762 -0.033 0.000 1.467 123 H HN 0.590 nan 8.280 nan 0.000 0.501 124 L N 0.870 122.087 121.223 -0.010 0.000 2.585 124 L HA 0.077 4.421 4.340 0.006 0.000 0.226 124 L C 0.708 177.688 176.870 0.183 0.000 1.113 124 L CA 0.331 55.193 54.840 0.036 0.000 0.876 124 L CB 0.364 42.182 42.059 -0.402 0.000 1.072 124 L HN 0.287 nan 8.230 nan 0.000 0.468 125 T N 0.954 115.594 114.554 0.144 0.000 2.829 125 T HA 0.264 4.618 4.350 0.006 0.000 0.293 125 T C 1.136 175.941 174.700 0.174 0.000 0.970 125 T CA 0.972 63.172 62.100 0.166 0.000 1.168 125 T CB 0.706 69.638 68.868 0.107 0.000 0.911 125 T HN 0.564 nan 8.240 nan 0.000 0.535 126 G N 2.335 111.174 108.800 0.064 0.000 2.141 126 G HA2 -0.207 3.757 3.960 0.006 0.000 0.242 126 G HA3 -0.207 3.757 3.960 0.006 0.000 0.242 126 G C -0.110 174.455 174.900 -0.558 0.000 0.982 126 G CA -0.275 44.674 45.100 -0.251 0.000 0.662 126 G HN 0.591 nan 8.290 nan 0.000 0.527 127 F N -0.001 120.088 119.950 0.232 0.000 2.764 127 F HA 0.740 5.270 4.527 0.006 0.000 0.347 127 F C 0.263 176.275 175.800 0.354 0.000 1.151 127 F CA -0.589 57.567 58.000 0.260 0.000 1.021 127 F CB 1.222 40.376 39.000 0.256 0.000 1.438 127 F HN 0.249 nan 8.300 nan 0.000 0.516 128 E N 0.102 120.642 120.200 0.567 0.000 2.343 128 E HA 0.560 4.914 4.350 0.006 0.000 0.270 128 E C -2.149 174.768 176.600 0.528 0.000 0.895 128 E CA -0.685 56.004 56.400 0.480 0.000 0.767 128 E CB 2.988 32.877 29.700 0.314 0.000 1.248 128 E HN 0.436 nan 8.360 nan 0.000 0.440 129 F N 1.341 121.504 119.950 0.354 0.000 2.507 129 F HA 0.548 5.081 4.527 0.010 0.000 0.325 129 F C -1.220 174.724 175.800 0.241 0.000 1.116 129 F CA -0.109 58.095 58.000 0.340 0.000 0.930 129 F CB 2.442 41.617 39.000 0.293 0.000 1.146 129 F HN 0.518 nan 8.300 nan 0.000 0.447 130 T N 6.546 120.991 114.554 -0.181 0.000 2.909 130 T HA 0.705 5.059 4.350 0.006 0.000 0.299 130 T C -1.531 173.128 174.700 -0.068 0.000 1.073 130 T CA -0.389 61.661 62.100 -0.083 0.000 0.999 130 T CB 1.602 70.427 68.868 -0.071 0.000 1.098 130 T HN 0.477 nan 8.240 nan 0.000 0.477 131 F N -0.670 119.201 119.950 -0.132 0.000 2.686 131 F HA 0.778 5.310 4.527 0.009 0.000 0.311 131 F C -1.556 174.190 175.800 -0.089 0.000 1.128 131 F CA -1.270 56.672 58.000 -0.097 0.000 0.946 131 F CB 0.930 39.903 39.000 -0.044 0.000 1.336 131 F HN 0.248 nan 8.300 nan 0.000 0.457 132 D N 1.365 121.784 120.400 0.031 0.000 2.181 132 D HA 0.609 5.253 4.640 0.006 0.000 0.248 132 D C -1.079 175.215 176.300 -0.010 0.000 1.020 132 D CA -0.364 53.582 54.000 -0.091 0.000 0.891 132 D CB 2.514 43.294 40.800 -0.033 0.000 1.187 132 D HN 0.620 nan 8.370 nan 0.000 0.443 133 V N 0.815 120.571 119.914 -0.264 0.000 2.971 133 V HA 0.331 4.455 4.120 0.006 0.000 0.309 133 V C -1.823 174.065 176.094 -0.344 0.000 1.130 133 V CA -0.726 61.428 62.300 -0.245 0.000 0.964 133 V CB 2.572 34.199 31.823 -0.327 0.000 1.029 133 V HN 0.472 nan 8.190 nan 0.000 0.427 134 D N 4.462 124.757 120.400 -0.176 0.000 2.453 134 D HA 0.619 5.263 4.640 0.006 0.000 0.238 134 D C 0.247 176.535 176.300 -0.019 0.000 1.088 134 D CA 0.168 54.109 54.000 -0.097 0.000 0.854 134 D CB 1.903 42.673 40.800 -0.051 0.000 1.076 134 D HN 0.720 nan 8.370 nan 0.000 0.533 135 A N 2.845 125.710 122.820 0.075 0.000 2.430 135 A HA 0.088 4.412 4.320 0.006 0.000 0.243 135 A C 1.754 179.422 177.584 0.140 0.000 1.254 135 A CA 0.479 52.636 52.037 0.200 0.000 0.914 135 A CB -0.325 18.943 19.000 0.446 0.000 0.998 135 A HN 0.592 nan 8.150 nan 0.000 0.515 136 T N -1.202 113.407 114.554 0.091 0.000 2.759 136 T HA -0.145 4.209 4.350 0.006 0.000 0.269 136 T C 1.264 175.994 174.700 0.050 0.000 1.042 136 T CA 1.624 63.763 62.100 0.065 0.000 1.140 136 T CB -0.395 68.503 68.868 0.050 0.000 0.864 136 T HN 0.436 nan 8.240 nan 0.000 0.455 137 K N 1.110 121.540 120.400 0.050 0.000 2.708 137 K HA 0.367 4.691 4.320 0.006 0.000 0.219 137 K C -0.472 176.150 176.600 0.037 0.000 1.068 137 K CA -0.110 56.205 56.287 0.045 0.000 1.212 137 K CB -0.023 32.509 32.500 0.053 0.000 0.978 137 K HN 0.416 nan 8.250 nan 0.000 0.475 138 L N 2.970 124.216 121.223 0.038 0.000 2.384 138 L HA 0.338 4.682 4.340 0.006 0.000 0.261 138 L C -2.295 174.573 176.870 -0.003 0.000 1.024 138 L CA -1.973 52.877 54.840 0.017 0.000 0.899 138 L CB 0.950 43.038 42.059 0.048 0.000 1.243 138 L HN -0.035 nan 8.230 nan 0.000 0.449 139 P HA 0.116 nan 4.420 nan 0.000 0.282 139 P C -0.130 177.129 177.300 -0.069 0.000 1.287 139 P CA -0.671 62.409 63.100 -0.033 0.000 0.792 139 P CB 0.826 32.513 31.700 -0.021 0.000 1.163 140 c N -0.346 118.204 118.600 -0.082 0.000 2.348 140 c HA 0.255 4.828 4.570 0.006 0.000 0.391 140 c C 2.052 176.060 174.090 -0.136 0.000 1.463 140 c CA 2.095 58.351 56.329 -0.121 0.000 1.550 140 c CB -1.725 40.720 42.510 -0.108 0.000 2.539 140 c HN 0.983 nan 8.230 nan 0.000 0.588 141 G N 3.089 111.768 108.800 -0.201 0.000 2.268 141 G HA2 -0.196 3.768 3.960 0.006 0.000 0.240 141 G HA3 -0.196 3.768 3.960 0.006 0.000 0.240 141 G C 0.090 174.852 174.900 -0.230 0.000 1.010 141 G CA 0.179 45.149 45.100 -0.217 0.000 0.618 141 G HN 0.587 nan 8.290 nan 0.000 0.516 142 M N 0.856 120.332 119.600 -0.206 0.000 2.235 142 M HA 0.438 4.921 4.480 0.006 0.000 0.351 142 M C 0.003 176.076 176.300 -0.379 0.000 1.178 142 M CA -0.730 54.415 55.300 -0.257 0.000 1.143 142 M CB 1.097 33.592 32.600 -0.176 0.000 1.530 142 M HN 0.245 nan 8.290 nan 0.000 0.461 143 N N 1.834 120.222 118.700 -0.521 0.000 2.483 143 N HA 0.232 4.976 4.740 0.006 0.000 0.267 143 N C -1.382 174.005 175.510 -0.206 0.000 0.998 143 N CA -0.158 52.583 53.050 -0.516 0.000 0.918 143 N CB 1.107 38.992 38.487 -1.004 0.000 1.215 143 N HN 0.632 nan 8.380 nan 0.000 0.500 144 S N 2.295 118.005 115.700 0.017 0.000 2.475 144 S HA 0.813 5.287 4.470 0.006 0.000 0.281 144 S C -0.115 174.781 174.600 0.493 0.000 1.198 144 S CA -0.744 57.648 58.200 0.320 0.000 1.063 144 S CB 1.247 64.712 63.200 0.441 0.000 0.972 144 S HN 0.605 nan 8.310 nan 0.000 0.486 145 A N 3.484 126.685 122.820 0.635 0.000 2.374 145 A HA 0.847 5.171 4.320 0.006 0.000 0.317 145 A C -0.927 177.046 177.584 0.649 0.000 1.094 145 A CA -0.937 51.495 52.037 0.658 0.000 0.765 145 A CB 1.366 20.728 19.000 0.605 0.000 1.268 145 A HN 1.214 nan 8.150 nan 0.000 0.438 146 L N 2.854 124.410 121.223 0.555 0.000 2.541 146 L HA 0.743 5.086 4.340 0.006 0.000 0.266 146 L C -1.659 175.352 176.870 0.235 0.000 0.966 146 L CA -0.534 54.357 54.840 0.084 0.000 0.871 146 L CB 1.392 43.100 42.059 -0.586 0.000 1.232 146 L HN 0.975 nan 8.230 nan 0.000 0.408 147 Y N 3.013 123.278 120.300 -0.059 0.000 2.725 147 Y HA 0.731 5.282 4.550 0.002 0.000 0.333 147 Y C -2.109 173.728 175.900 -0.105 0.000 1.242 147 Y CA -1.554 56.532 58.100 -0.024 0.000 1.059 147 Y CB 1.232 39.755 38.460 0.103 0.000 1.306 147 Y HN 0.320 nan 8.280 nan 0.000 0.454 148 L N 2.063 123.280 121.223 -0.010 0.000 2.346 148 L HA 0.772 5.116 4.340 0.006 0.000 0.276 148 L C -0.516 176.317 176.870 -0.062 0.000 1.006 148 L CA -0.802 53.933 54.840 -0.174 0.000 0.817 148 L CB 2.147 44.077 42.059 -0.216 0.000 1.272 148 L HN 0.740 nan 8.230 nan 0.000 0.421 149 S N 0.556 116.156 115.700 -0.166 0.000 2.542 149 S HA 0.228 4.702 4.470 0.006 0.000 0.293 149 S C -0.296 174.184 174.600 -0.201 0.000 1.089 149 S CA -0.624 57.488 58.200 -0.147 0.000 0.961 149 S CB 2.107 65.190 63.200 -0.195 0.000 1.062 149 S HN 0.601 nan 8.310 nan 0.000 0.483 150 E N 2.701 122.804 120.200 -0.160 0.000 2.261 150 E HA 0.158 4.512 4.350 0.006 0.000 0.308 150 E C -0.493 176.028 176.600 -0.132 0.000 1.400 150 E CA -0.073 56.242 56.400 -0.143 0.000 1.542 150 E CB -0.100 29.540 29.700 -0.100 0.000 1.369 150 E HN 0.494 nan 8.360 nan 0.000 0.493 151 M N 1.047 120.539 119.600 -0.181 0.000 2.228 151 M HA 0.115 4.599 4.480 0.006 0.000 0.326 151 M C 0.605 176.897 176.300 -0.013 0.000 1.122 151 M CA -0.363 54.856 55.300 -0.135 0.000 1.161 151 M CB 0.688 33.111 32.600 -0.295 0.000 1.437 151 M HN 0.237 nan 8.290 nan 0.000 0.465 152 H N 2.501 121.572 119.070 0.001 0.000 2.764 152 H HA 0.105 4.666 4.556 0.007 0.000 0.341 152 H C -2.043 173.369 175.328 0.140 0.000 1.072 152 H CA -1.197 54.882 56.048 0.052 0.000 1.444 152 H CB 1.125 30.919 29.762 0.053 0.000 1.458 152 H HN 0.340 nan 8.280 nan 0.000 0.572 153 P HA -0.102 nan 4.420 nan 0.000 0.220 153 P C 0.986 178.353 177.300 0.112 0.000 1.148 153 P CA 1.693 64.814 63.100 0.035 0.000 0.803 153 P CB 0.133 31.770 31.700 -0.105 0.000 0.782 154 T N -5.455 109.249 114.554 0.251 0.000 3.186 154 T HA 0.417 4.771 4.350 0.006 0.000 0.257 154 T C 1.299 176.079 174.700 0.134 0.000 1.029 154 T CA 0.127 62.306 62.100 0.132 0.000 0.916 154 T CB -0.965 67.995 68.868 0.153 0.000 1.041 154 T HN 0.210 nan 8.240 nan 0.000 0.562 155 G N 1.335 110.313 108.800 0.297 0.000 2.225 155 G HA2 0.039 4.002 3.960 0.006 0.000 0.267 155 G HA3 0.039 4.002 3.960 0.006 0.000 0.267 155 G C 0.672 175.626 174.900 0.091 0.000 1.024 155 G CA 0.250 45.516 45.100 0.277 0.000 0.784 155 G HN 1.907 nan 8.290 nan 0.000 0.507 156 A N -1.493 121.259 122.820 -0.113 0.000 2.739 156 A HA -0.159 4.165 4.320 0.006 0.000 0.296 156 A C 0.875 178.345 177.584 -0.190 0.000 1.488 156 A CA 2.422 54.157 52.037 -0.502 0.000 0.746 156 A CB -1.640 17.148 19.000 -0.354 0.000 1.047 156 A HN 1.915 nan 8.150 nan 0.000 0.477 157 K N 0.370 120.718 120.400 -0.087 0.000 2.489 157 K HA 0.359 4.683 4.320 0.006 0.000 0.278 157 K C 0.601 177.162 176.600 -0.064 0.000 1.000 157 K CA 0.966 57.231 56.287 -0.037 0.000 1.012 157 K CB 0.134 32.633 32.500 -0.002 0.000 0.903 157 K HN 1.466 nan 8.250 nan 0.000 0.485 158 S N 1.850 117.517 115.700 -0.054 0.000 2.661 158 S HA 0.136 4.610 4.470 0.006 0.000 0.268 158 S C 0.539 175.079 174.600 -0.099 0.000 1.162 158 S CA -0.899 57.254 58.200 -0.078 0.000 0.817 158 S CB 1.048 64.203 63.200 -0.075 0.000 1.141 158 S HN 0.754 nan 8.310 nan 0.000 0.477 159 K N -0.280 120.008 120.400 -0.187 0.000 2.044 159 K HA -0.165 4.159 4.320 0.006 0.000 0.210 159 K C 1.020 177.479 176.600 -0.235 0.000 1.049 159 K CA 2.053 58.170 56.287 -0.283 0.000 0.927 159 K CB -0.487 31.717 32.500 -0.494 0.000 0.713 159 K HN 0.680 nan 8.250 nan 0.000 0.443 160 Y N -0.098 120.191 120.300 -0.017 0.000 2.523 160 Y HA 0.118 4.665 4.550 -0.005 0.000 0.279 160 Y C 0.752 176.645 175.900 -0.012 0.000 1.139 160 Y CA 0.198 58.293 58.100 -0.009 0.000 1.296 160 Y CB 0.037 38.500 38.460 0.005 0.000 1.045 160 Y HN 0.176 nan 8.280 nan 0.000 0.538 161 N N 1.657 120.409 118.700 0.087 0.000 2.918 161 N HA 0.116 4.860 4.740 0.006 0.000 0.270 161 N C -2.297 173.209 175.510 -0.007 0.000 1.536 161 N CA -1.537 51.533 53.050 0.034 0.000 0.877 161 N CB 0.939 39.452 38.487 0.042 0.000 1.190 161 N HN -0.057 nan 8.380 nan 0.000 0.492 162 P HA 0.006 nan 4.420 nan 0.000 0.223 162 P C 1.404 178.697 177.300 -0.011 0.000 1.151 162 P CA 0.761 63.841 63.100 -0.033 0.000 0.787 162 P CB 0.259 31.930 31.700 -0.047 0.000 0.788 163 G N 0.110 108.892 108.800 -0.030 0.000 2.433 163 G HA2 0.086 4.050 3.960 0.006 0.000 0.216 163 G HA3 0.086 4.050 3.960 0.006 0.000 0.216 163 G C 1.058 176.101 174.900 0.238 0.000 1.186 163 G CA 0.965 46.125 45.100 0.101 0.000 0.779 163 G HN 0.579 nan 8.290 nan 0.000 0.543 164 G N -0.248 108.629 108.800 0.127 0.000 2.575 164 G HA2 0.072 4.036 3.960 0.006 0.000 0.267 164 G HA3 0.072 4.036 3.960 0.006 0.000 0.267 164 G C 1.366 176.343 174.900 0.128 0.000 1.264 164 G CA 1.544 46.706 45.100 0.103 0.000 0.935 164 G HN 1.343 nan 8.290 nan 0.000 0.568 165 A N -1.693 121.111 122.820 -0.026 0.000 2.019 165 A HA 0.073 4.397 4.320 0.006 0.000 0.219 165 A C 2.120 179.668 177.584 -0.060 0.000 1.164 165 A CA 2.464 54.331 52.037 -0.283 0.000 0.644 165 A CB -0.517 17.933 19.000 -0.917 0.000 0.805 165 A HN 1.434 nan 8.150 nan 0.000 0.449 166 Y N -1.297 118.954 120.300 -0.082 0.000 2.315 166 Y HA -0.240 4.311 4.550 0.002 0.000 0.288 166 Y C 1.260 177.129 175.900 -0.051 0.000 1.154 166 Y CA 1.916 59.976 58.100 -0.066 0.000 1.229 166 Y CB -0.139 38.273 38.460 -0.079 0.000 0.980 166 Y HN 0.421 nan 8.280 nan 0.000 0.540 167 Y N -0.716 119.702 120.300 0.197 0.000 2.584 167 Y HA 0.329 4.880 4.550 0.002 0.000 0.254 167 Y C 1.440 177.347 175.900 0.010 0.000 1.177 167 Y CA 0.045 58.139 58.100 -0.009 0.000 1.216 167 Y CB 0.644 39.019 38.460 -0.141 0.000 1.172 167 Y HN 0.094 nan 8.280 nan 0.000 0.529 168 G N 1.389 110.390 108.800 0.335 0.000 2.176 168 G HA2 -0.313 3.651 3.960 0.006 0.000 0.252 168 G HA3 -0.313 3.651 3.960 0.006 0.000 0.252 168 G C 0.312 175.500 174.900 0.480 0.000 1.024 168 G CA 0.379 45.802 45.100 0.538 0.000 0.755 168 G HN 0.432 nan 8.290 nan 0.000 0.507 169 T N -2.938 111.821 114.554 0.341 0.000 2.828 169 T HA 0.625 4.979 4.350 0.006 0.000 0.290 169 T C 1.589 176.455 174.700 0.277 0.000 1.019 169 T CA 0.845 63.099 62.100 0.258 0.000 1.031 169 T CB 1.836 70.799 68.868 0.158 0.000 1.001 169 T HN 2.108 nan 8.240 nan 0.000 0.531 170 G N -0.174 108.750 108.800 0.206 0.000 2.159 170 G HA2 -0.239 3.725 3.960 0.006 0.000 0.227 170 G HA3 -0.239 3.725 3.960 0.006 0.000 0.227 170 G C -0.164 174.776 174.900 0.067 0.000 0.986 170 G CA -0.033 45.152 45.100 0.143 0.000 0.651 170 G HN 1.122 nan 8.290 nan 0.000 0.523 171 Y N 1.680 121.977 120.300 -0.005 0.000 2.702 171 Y HA 0.333 4.895 4.550 0.020 0.000 0.336 171 Y C 1.065 176.982 175.900 0.028 0.000 1.235 171 Y CA 0.259 58.328 58.100 -0.053 0.000 1.492 171 Y CB 0.287 38.816 38.460 0.115 0.000 1.308 171 Y HN 0.937 nan 8.280 nan 0.000 0.589 172 c N 4.020 122.060 118.600 -0.933 0.000 3.288 172 c HA 0.891 5.465 4.570 0.006 0.000 0.318 172 c C -1.314 172.283 174.090 -0.821 0.000 1.356 172 c CA -0.515 55.422 56.329 -0.652 0.000 1.359 172 c CB 1.305 43.650 42.510 -0.274 0.000 1.688 172 c HN 0.968 nan 8.230 nan 0.000 0.467 173 D N -0.447 119.714 120.400 -0.399 0.000 2.768 173 D HA 0.566 5.210 4.640 0.006 0.000 0.327 173 D C 0.265 176.446 176.300 -0.199 0.000 1.302 173 D CA -0.053 53.805 54.000 -0.236 0.000 0.897 173 D CB 1.047 41.803 40.800 -0.073 0.000 1.420 173 D HN 1.042 nan 8.370 nan 0.000 0.494 174 A N -0.797 121.896 122.820 -0.212 0.000 2.239 174 A HA -0.034 4.290 4.320 0.006 0.000 0.209 174 A C 1.225 178.665 177.584 -0.240 0.000 1.171 174 A CA 0.741 52.664 52.037 -0.189 0.000 0.768 174 A CB -0.518 18.390 19.000 -0.153 0.000 0.790 174 A HN 0.368 nan 8.150 nan 0.000 0.478 175 Q N -1.960 117.608 119.800 -0.387 0.000 2.408 175 Q HA 0.073 4.417 4.340 0.006 0.000 0.205 175 Q C 0.681 176.343 176.000 -0.563 0.000 0.919 175 Q CA 0.512 55.949 55.803 -0.610 0.000 0.932 175 Q CB -0.634 27.338 28.738 -1.276 0.000 1.058 175 Q HN 0.638 nan 8.270 nan 0.000 0.517 176 c N 1.697 120.094 118.600 -0.339 0.000 4.350 176 c HA -0.180 4.394 4.570 0.006 0.000 0.302 176 c C 0.138 174.164 174.090 -0.107 0.000 1.390 176 c CA -0.645 55.587 56.329 -0.162 0.000 2.016 176 c CB -3.063 39.389 42.510 -0.097 0.000 1.271 176 c HN 0.250 nan 8.230 nan 0.000 0.760 177 F N -0.270 119.682 119.950 0.004 0.000 2.496 177 F HA 0.369 4.897 4.527 0.001 0.000 0.344 177 F C 0.848 176.564 175.800 -0.139 0.000 1.155 177 F CA -0.082 57.870 58.000 -0.079 0.000 1.302 177 F CB 0.327 39.334 39.000 0.012 0.000 1.159 177 F HN -0.009 nan 8.300 nan 0.000 0.595 178 V N 2.215 122.097 119.914 -0.052 0.000 2.432 178 V HA 0.348 4.472 4.120 0.006 0.000 0.271 178 V C 0.137 176.101 176.094 -0.216 0.000 1.046 178 V CA -0.481 61.743 62.300 -0.126 0.000 0.945 178 V CB 0.626 32.357 31.823 -0.154 0.000 0.992 178 V HN 0.889 nan 8.190 nan 0.000 0.471 179 T N 3.427 117.945 114.554 -0.060 0.000 2.908 179 T HA 0.495 4.848 4.350 0.006 0.000 0.290 179 T C -1.962 172.754 174.700 0.025 0.000 1.034 179 T CA -2.167 59.942 62.100 0.015 0.000 1.010 179 T CB 2.336 71.316 68.868 0.187 0.000 1.068 179 T HN 0.373 nan 8.240 nan 0.000 0.481 180 P HA 0.110 nan 4.420 nan 0.000 0.223 180 P C -0.399 176.735 177.300 -0.277 0.000 1.151 180 P CA 0.582 63.645 63.100 -0.063 0.000 0.787 180 P CB -0.066 31.660 31.700 0.043 0.000 0.788 181 F N -0.488 119.486 119.950 0.040 0.000 2.551 181 F HA 0.493 5.015 4.527 -0.008 0.000 0.316 181 F C 0.434 176.268 175.800 0.056 0.000 1.089 181 F CA -1.089 56.933 58.000 0.037 0.000 0.915 181 F CB 1.785 40.810 39.000 0.041 0.000 1.186 181 F HN -0.376 nan 8.300 nan 0.000 0.456 182 I N 2.697 123.375 120.570 0.180 0.000 2.533 182 I HA 0.282 4.456 4.170 0.006 0.000 0.290 182 I C -0.434 175.754 176.117 0.118 0.000 1.056 182 I CA -0.860 60.518 61.300 0.130 0.000 1.057 182 I CB 1.727 39.758 38.000 0.051 0.000 1.240 182 I HN 0.590 nan 8.210 nan 0.000 0.423 183 N N 4.475 123.242 118.700 0.113 0.000 2.735 183 N HA -0.190 4.554 4.740 0.006 0.000 0.248 183 N C 0.888 176.457 175.510 0.099 0.000 1.083 183 N CA 1.442 54.539 53.050 0.079 0.000 0.703 183 N CB -0.844 37.656 38.487 0.022 0.000 1.005 183 N HN 1.173 nan 8.380 nan 0.000 0.550 184 G N -1.650 107.242 108.800 0.152 0.000 2.166 184 G HA2 -0.307 3.657 3.960 0.006 0.000 0.260 184 G HA3 -0.307 3.657 3.960 0.006 0.000 0.260 184 G C -0.048 175.003 174.900 0.251 0.000 0.986 184 G CA 0.754 45.944 45.100 0.151 0.000 0.683 184 G HN 0.462 nan 8.290 nan 0.000 0.527 185 L N 0.085 121.472 121.223 0.274 0.000 2.362 185 L HA 0.688 5.032 4.340 0.006 0.000 0.271 185 L C 1.171 178.094 176.870 0.088 0.000 1.002 185 L CA -0.841 54.126 54.840 0.212 0.000 0.818 185 L CB 1.880 44.000 42.059 0.102 0.000 1.298 185 L HN 0.154 nan 8.230 nan 0.000 0.420 186 G N 0.448 109.172 108.800 -0.126 0.000 2.305 186 G HA2 -0.082 3.881 3.960 0.006 0.000 0.243 186 G HA3 -0.082 3.881 3.960 0.006 0.000 0.243 186 G C 0.107 174.812 174.900 -0.326 0.000 1.288 186 G CA -0.066 44.690 45.100 -0.573 0.000 0.901 186 G HN 0.684 nan 8.290 nan 0.000 0.516 187 N N 2.815 121.308 118.700 -0.345 0.000 3.188 187 N HA 0.056 4.800 4.740 0.006 0.000 0.279 187 N C 1.621 177.026 175.510 -0.174 0.000 1.213 187 N CA -0.794 52.142 53.050 -0.190 0.000 1.138 187 N CB 0.032 38.433 38.487 -0.142 0.000 1.417 187 N HN 0.299 nan 8.380 nan 0.000 0.526 188 I N 0.554 121.027 120.570 -0.161 0.000 2.264 188 I HA -0.200 3.974 4.170 0.006 0.000 0.248 188 I C 1.247 177.302 176.117 -0.104 0.000 1.111 188 I CA 1.237 62.455 61.300 -0.136 0.000 1.382 188 I CB -0.601 37.327 38.000 -0.120 0.000 1.060 188 I HN 0.523 nan 8.210 nan 0.000 0.418 189 E N 0.388 120.533 120.200 -0.092 0.000 2.489 189 E HA 0.178 4.531 4.350 0.006 0.000 0.193 189 E C 1.142 177.699 176.600 -0.073 0.000 1.057 189 E CA 0.413 56.768 56.400 -0.075 0.000 0.866 189 E CB 0.030 29.689 29.700 -0.068 0.000 0.916 189 E HN 0.569 nan 8.360 nan 0.000 0.500 190 G N 2.747 111.496 108.800 -0.084 0.000 2.246 190 G HA2 -0.318 3.646 3.960 0.006 0.000 0.273 190 G HA3 -0.318 3.646 3.960 0.006 0.000 0.273 190 G C -0.026 174.833 174.900 -0.069 0.000 1.055 190 G CA 0.264 45.317 45.100 -0.079 0.000 0.851 190 G HN 0.137 nan 8.290 nan 0.000 0.500 191 K N -0.246 120.112 120.400 -0.071 0.000 2.180 191 K HA 0.486 4.810 4.320 0.006 0.000 0.251 191 K C 1.127 177.696 176.600 -0.052 0.000 1.014 191 K CA 0.130 56.377 56.287 -0.066 0.000 0.913 191 K CB 0.715 33.161 32.500 -0.089 0.000 1.008 191 K HN 0.302 nan 8.250 nan 0.000 0.490 192 G N -0.198 108.579 108.800 -0.039 0.000 2.412 192 G HA2 0.173 4.137 3.960 0.006 0.000 0.318 192 G HA3 0.173 4.137 3.960 0.006 0.000 0.318 192 G C -0.847 174.046 174.900 -0.012 0.000 1.146 192 G CA -0.440 44.650 45.100 -0.017 0.000 0.882 192 G HN 0.365 nan 8.290 nan 0.000 0.501 193 S N -0.050 115.658 115.700 0.013 0.000 2.543 193 S HA 0.386 4.860 4.470 0.006 0.000 0.299 193 S C -0.084 174.499 174.600 -0.029 0.000 1.125 193 S CA -0.734 57.469 58.200 0.006 0.000 1.098 193 S CB -0.810 62.420 63.200 0.051 0.000 1.063 193 S HN 0.612 nan 8.310 nan 0.000 0.493 194 c N 4.521 123.115 118.600 -0.010 0.000 2.341 194 c HA 0.901 5.475 4.570 0.006 0.000 0.338 194 c C 0.398 174.469 174.090 -0.032 0.000 1.257 194 c CA -0.905 55.411 56.329 -0.021 0.000 1.883 194 c CB -0.859 41.686 42.510 0.058 0.000 2.334 194 c HN 1.007 nan 8.230 nan 0.000 0.524 195 c N 2.046 120.597 118.600 -0.082 0.000 3.292 195 c HA 0.472 5.045 4.570 0.006 0.000 0.338 195 c C -0.894 173.149 174.090 -0.079 0.000 1.323 195 c CA -0.991 55.292 56.329 -0.076 0.000 1.232 195 c CB 0.375 42.827 42.510 -0.097 0.000 1.517 195 c HN 0.834 nan 8.230 nan 0.000 0.470 196 N N 1.541 120.206 118.700 -0.059 0.000 2.353 196 N HA 0.278 5.022 4.740 0.006 0.000 0.248 196 N C -0.253 175.243 175.510 -0.024 0.000 1.240 196 N CA 0.846 53.878 53.050 -0.030 0.000 0.862 196 N CB 0.673 39.139 38.487 -0.034 0.000 1.086 196 N HN 0.808 nan 8.380 nan 0.000 0.453 197 S N 1.698 117.417 115.700 0.032 0.000 2.614 197 S HA 0.336 4.809 4.470 0.006 0.000 0.288 197 S C -0.599 174.094 174.600 0.155 0.000 1.137 197 S CA -0.688 57.549 58.200 0.062 0.000 0.992 197 S CB 1.720 64.913 63.200 -0.012 0.000 1.026 197 S HN 0.508 nan 8.310 nan 0.000 0.486 198 M N 3.446 123.139 119.600 0.155 0.000 2.047 198 M HA 0.426 4.910 4.480 0.006 0.000 0.342 198 M C -1.616 174.841 176.300 0.262 0.000 1.058 198 M CA -0.616 54.807 55.300 0.204 0.000 0.991 198 M CB 0.139 32.811 32.600 0.120 0.000 1.474 198 M HN 0.260 nan 8.290 nan 0.000 0.419 199 D N 6.247 126.835 120.400 0.314 0.000 2.453 199 D HA 0.191 4.835 4.640 0.006 0.000 0.223 199 D C 1.232 177.733 176.300 0.335 0.000 1.183 199 D CA 0.182 54.382 54.000 0.332 0.000 0.933 199 D CB 0.146 41.153 40.800 0.346 0.000 1.038 199 D HN 0.678 nan 8.370 nan 0.000 0.513 200 I N 0.430 121.196 120.570 0.328 0.000 2.163 200 I HA -0.112 4.061 4.170 0.006 0.000 0.243 200 I C 0.950 177.364 176.117 0.494 0.000 1.085 200 I CA 1.000 62.507 61.300 0.345 0.000 1.347 200 I CB 0.207 38.352 38.000 0.241 0.000 1.044 200 I HN 0.380 nan 8.210 nan 0.000 0.408 201 W N 2.105 123.584 121.300 0.299 0.000 2.968 201 W HA 0.440 5.103 4.660 0.004 0.000 0.337 201 W C -1.610 175.134 176.519 0.374 0.000 1.060 201 W CA -0.563 57.009 57.345 0.378 0.000 1.240 201 W CB 1.545 31.289 29.460 0.475 0.000 1.370 201 W HN -0.053 nan 8.180 nan 0.000 0.459 202 E N 4.262 124.494 120.200 0.054 0.000 2.255 202 E HA 0.670 5.023 4.350 0.006 0.000 0.256 202 E C -0.777 175.577 176.600 -0.409 0.000 0.887 202 E CA -0.378 55.994 56.400 -0.047 0.000 0.782 202 E CB 1.956 31.827 29.700 0.286 0.000 1.214 202 E HN 0.470 nan 8.360 nan 0.000 0.417 203 A N 3.205 125.630 122.820 -0.658 0.000 2.601 203 A HA 0.684 5.008 4.320 0.006 0.000 0.291 203 A C -1.353 176.049 177.584 -0.304 0.000 1.075 203 A CA -0.906 50.721 52.037 -0.683 0.000 0.671 203 A CB 1.446 19.547 19.000 -1.500 0.000 1.277 203 A HN 0.665 nan 8.150 nan 0.000 0.417 204 N N -1.344 117.278 118.700 -0.130 0.000 3.439 204 N HA 0.457 5.200 4.740 0.006 0.000 0.343 204 N C 0.582 176.200 175.510 0.180 0.000 1.597 204 N CA 0.125 53.189 53.050 0.025 0.000 0.733 204 N CB 0.393 38.834 38.487 -0.076 0.000 1.973 204 N HN 0.741 nan 8.380 nan 0.000 0.646 205 S N -1.832 113.936 115.700 0.114 0.000 2.561 205 S HA 0.095 4.569 4.470 0.006 0.000 0.225 205 S C 0.838 175.426 174.600 -0.021 0.000 0.977 205 S CA 0.110 58.352 58.200 0.071 0.000 0.926 205 S CB -0.292 62.918 63.200 0.017 0.000 0.769 205 S HN 0.448 nan 8.310 nan 0.000 0.533 206 R N 1.143 121.663 120.500 0.033 0.000 2.279 206 R HA 0.566 4.909 4.340 0.006 0.000 0.195 206 R C 0.508 176.882 176.300 0.123 0.000 0.905 206 R CA 0.748 56.838 56.100 -0.017 0.000 1.044 206 R CB -0.294 29.954 30.300 -0.086 0.000 1.056 206 R HN 0.473 nan 8.270 nan 0.000 0.535 207 A N 0.126 123.041 122.820 0.160 0.000 2.574 207 A HA 0.594 4.918 4.320 0.006 0.000 0.297 207 A C -1.210 176.228 177.584 -0.244 0.000 1.062 207 A CA -0.428 51.626 52.037 0.029 0.000 0.686 207 A CB 1.920 20.867 19.000 -0.087 0.000 1.285 207 A HN -0.031 nan 8.150 nan 0.000 0.403 208 S N 0.212 115.616 115.700 -0.493 0.000 2.605 208 S HA 0.628 5.102 4.470 0.006 0.000 0.308 208 S C -1.174 173.371 174.600 -0.091 0.000 1.113 208 S CA -0.322 57.566 58.200 -0.519 0.000 1.049 208 S CB 0.583 63.236 63.200 -0.911 0.000 1.001 208 S HN 1.072 nan 8.310 nan 0.000 0.480 209 H N 2.830 121.843 119.070 -0.094 0.000 2.538 209 H HA 0.758 5.317 4.556 0.005 0.000 0.353 209 H C -1.340 174.117 175.328 0.216 0.000 1.109 209 H CA -0.581 55.534 56.048 0.111 0.000 1.192 209 H CB 1.467 31.329 29.762 0.167 0.000 1.555 209 H HN 0.444 nan 8.280 nan 0.000 0.518 210 V N 3.378 123.297 119.914 0.008 0.000 2.604 210 V HA 0.826 4.950 4.120 0.006 0.000 0.305 210 V C -0.650 175.391 176.094 -0.089 0.000 1.043 210 V CA -0.266 62.096 62.300 0.102 0.000 0.888 210 V CB 1.402 33.336 31.823 0.186 0.000 0.995 210 V HN 1.004 nan 8.190 nan 0.000 0.429 211 A N 5.976 128.839 122.820 0.073 0.000 2.485 211 A HA 0.809 5.132 4.320 0.006 0.000 0.285 211 A C -3.180 174.481 177.584 0.128 0.000 1.045 211 A CA -1.243 50.809 52.037 0.024 0.000 0.792 211 A CB 1.935 20.980 19.000 0.076 0.000 1.307 211 A HN 0.536 nan 8.150 nan 0.000 0.406 212 P HA 0.301 nan 4.420 nan 0.000 0.275 212 P C -1.054 176.330 177.300 0.141 0.000 1.227 212 P CA 0.310 63.517 63.100 0.178 0.000 0.781 212 P CB 0.521 32.362 31.700 0.235 0.000 0.906 213 H N 0.846 120.027 119.070 0.185 0.000 2.800 213 H HA 0.239 4.800 4.556 0.008 0.000 0.322 213 H C 0.232 175.626 175.328 0.110 0.000 0.979 213 H CA -0.451 55.691 56.048 0.156 0.000 1.277 213 H CB 1.509 31.304 29.762 0.055 0.000 1.484 213 H HN 0.379 nan 8.280 nan 0.000 0.512 214 T N 0.437 115.100 114.554 0.182 0.000 2.913 214 T HA 0.478 4.832 4.350 0.006 0.000 0.287 214 T C 0.508 175.190 174.700 -0.030 0.000 1.008 214 T CA -0.544 61.560 62.100 0.006 0.000 1.067 214 T CB 0.910 69.677 68.868 -0.168 0.000 0.996 214 T HN 0.478 nan 8.240 nan 0.000 0.513 215 c N 2.734 121.295 118.600 -0.065 0.000 2.779 215 c HA 0.559 5.133 4.570 0.006 0.000 0.314 215 c C 1.216 175.231 174.090 -0.125 0.000 1.231 215 c CA -0.976 55.294 56.329 -0.099 0.000 1.652 215 c CB 1.358 43.812 42.510 -0.093 0.000 2.198 215 c HN 1.071 nan 8.230 nan 0.000 0.483 216 N N 0.398 119.004 118.700 -0.156 0.000 2.313 216 N HA 0.070 4.814 4.740 0.006 0.000 0.207 216 N C -0.337 175.057 175.510 -0.193 0.000 1.141 216 N CA 0.201 53.155 53.050 -0.161 0.000 0.830 216 N CB 0.002 38.396 38.487 -0.155 0.000 1.008 216 N HN 0.457 nan 8.380 nan 0.000 0.481 217 K N 0.557 120.835 120.400 -0.203 0.000 2.375 217 K HA 0.357 4.681 4.320 0.006 0.000 0.249 217 K C -0.436 176.104 176.600 -0.099 0.000 0.942 217 K CA -0.465 55.696 56.287 -0.210 0.000 0.806 217 K CB 2.430 34.697 32.500 -0.389 0.000 1.227 217 K HN 0.092 nan 8.250 nan 0.000 0.430 218 K N 0.793 121.162 120.400 -0.052 0.000 2.205 218 K HA 0.457 4.781 4.320 0.006 0.000 0.279 218 K C 0.603 177.208 176.600 0.008 0.000 1.027 218 K CA -0.030 56.243 56.287 -0.023 0.000 0.932 218 K CB 0.941 33.433 32.500 -0.013 0.000 1.032 218 K HN 0.822 nan 8.250 nan 0.000 0.466 219 G N 2.246 111.043 108.800 -0.006 0.000 2.601 219 G HA2 -0.314 3.650 3.960 0.006 0.000 0.261 219 G HA3 -0.314 3.650 3.960 0.006 0.000 0.261 219 G C -0.519 174.396 174.900 0.025 0.000 1.289 219 G CA -0.558 44.546 45.100 0.006 0.000 0.920 219 G HN 0.604 nan 8.290 nan 0.000 0.571 220 L N 0.319 121.564 121.223 0.037 0.000 2.361 220 L HA 0.602 4.945 4.340 0.006 0.000 0.278 220 L C -0.255 176.673 176.870 0.098 0.000 1.113 220 L CA -0.788 54.074 54.840 0.037 0.000 0.849 220 L CB 0.313 42.380 42.059 0.013 0.000 1.155 220 L HN 0.649 nan 8.230 nan 0.000 0.452 221 Y N 5.195 125.471 120.300 -0.040 0.000 2.341 221 Y HA 0.447 5.000 4.550 0.005 0.000 0.338 221 Y C -0.943 174.937 175.900 -0.034 0.000 0.965 221 Y CA -0.891 57.189 58.100 -0.033 0.000 1.108 221 Y CB 1.351 39.788 38.460 -0.039 0.000 1.180 221 Y HN 0.463 nan 8.280 nan 0.000 0.458 222 L N 7.304 128.258 121.223 -0.449 0.000 2.342 222 L HA 0.260 4.604 4.340 0.006 0.000 0.285 222 L C 0.019 176.620 176.870 -0.448 0.000 1.095 222 L CA -0.147 54.492 54.840 -0.335 0.000 0.843 222 L CB -0.218 41.687 42.059 -0.257 0.000 1.201 222 L HN 0.798 nan 8.230 nan 0.000 0.445 223 c N 1.808 120.324 118.600 -0.141 0.000 2.459 223 c HA 0.795 5.369 4.570 0.006 0.000 0.374 223 c C 0.109 174.181 174.090 -0.031 0.000 1.241 223 c CA -0.867 55.466 56.329 0.006 0.000 2.352 223 c CB 0.491 43.079 42.510 0.130 0.000 2.490 223 c HN 0.924 nan 8.230 nan 0.000 0.583 224 E N 2.012 122.215 120.200 0.005 0.000 2.266 224 E HA 0.598 4.951 4.350 0.006 0.000 0.268 224 E C 0.542 177.150 176.600 0.014 0.000 0.879 224 E CA -0.166 56.230 56.400 -0.007 0.000 0.762 224 E CB 1.390 31.076 29.700 -0.024 0.000 1.199 224 E HN 1.681 nan 8.360 nan 0.000 0.422 225 G N 2.987 111.790 108.800 0.005 0.000 2.622 225 G HA2 -0.402 3.562 3.960 0.006 0.000 0.307 225 G HA3 -0.402 3.562 3.960 0.006 0.000 0.307 225 G C 0.765 175.677 174.900 0.021 0.000 1.226 225 G CA 0.525 45.631 45.100 0.011 0.000 0.997 225 G HN 0.656 nan 8.290 nan 0.000 0.551 226 E N 1.369 121.584 120.200 0.025 0.000 2.338 226 E HA -0.056 4.298 4.350 0.006 0.000 0.197 226 E C 2.459 179.077 176.600 0.030 0.000 1.007 226 E CA 1.253 57.671 56.400 0.030 0.000 0.849 226 E CB -0.238 29.478 29.700 0.028 0.000 0.774 226 E HN 0.766 nan 8.360 nan 0.000 0.506 227 E N -0.314 119.909 120.200 0.039 0.000 2.209 227 E HA -0.161 4.193 4.350 0.006 0.000 0.196 227 E C 1.806 178.429 176.600 0.038 0.000 0.993 227 E CA 1.015 57.446 56.400 0.051 0.000 0.819 227 E CB -0.090 29.685 29.700 0.125 0.000 0.745 227 E HN 0.258 nan 8.360 nan 0.000 0.477 228 c N 0.602 119.221 118.600 0.032 0.000 2.562 228 c HA 0.311 4.885 4.570 0.006 0.000 0.266 228 c C 1.399 175.493 174.090 0.007 0.000 1.382 228 c CA -0.451 55.885 56.329 0.012 0.000 1.742 228 c CB -1.088 41.427 42.510 0.007 0.000 1.812 228 c HN 0.326 nan 8.230 nan 0.000 0.559 229 A N -0.152 122.684 122.820 0.027 0.000 2.274 229 A HA 0.576 4.900 4.320 0.006 0.000 0.297 229 A C 0.780 178.414 177.584 0.083 0.000 1.191 229 A CA -0.424 51.652 52.037 0.066 0.000 0.889 229 A CB -0.132 18.915 19.000 0.078 0.000 1.294 229 A HN 0.271 nan 8.150 nan 0.000 0.506 230 F N -0.362 119.586 119.950 -0.003 0.000 2.171 230 F HA -0.082 4.451 4.527 0.009 0.000 0.300 230 F C 1.606 177.404 175.800 -0.003 0.000 1.090 230 F CA 2.053 60.052 58.000 -0.002 0.000 1.293 230 F CB 0.306 39.309 39.000 0.004 0.000 1.013 230 F HN 0.515 nan 8.300 nan 0.000 0.486 231 E N 0.549 120.823 120.200 0.123 0.000 2.368 231 E HA 0.179 4.533 4.350 0.006 0.000 0.188 231 E C 1.083 177.664 176.600 -0.031 0.000 1.061 231 E CA 0.392 56.807 56.400 0.025 0.000 0.933 231 E CB -0.281 29.478 29.700 0.099 0.000 1.091 231 E HN 0.472 nan 8.360 nan 0.000 0.458 232 G N 0.616 109.382 108.800 -0.056 0.000 2.829 232 G HA2 0.156 4.119 3.960 0.006 0.000 0.173 232 G HA3 0.156 4.119 3.960 0.006 0.000 0.173 232 G C 1.129 175.971 174.900 -0.096 0.000 1.476 232 G CA 0.249 45.318 45.100 -0.052 0.000 1.072 232 G HN 0.118 nan 8.290 nan 0.000 0.577 233 V N -3.006 116.851 119.914 -0.095 0.000 3.235 233 V HA 0.264 4.388 4.120 0.006 0.000 0.259 233 V C 0.625 176.636 176.094 -0.138 0.000 1.133 233 V CA -0.110 62.104 62.300 -0.144 0.000 1.128 233 V CB -1.063 30.634 31.823 -0.211 0.000 0.757 233 V HN 0.385 nan 8.190 nan 0.000 0.469 234 c N 0.960 119.488 118.600 -0.121 0.000 2.707 234 c HA 0.614 5.187 4.570 0.006 0.000 0.313 234 c C -0.359 173.650 174.090 -0.135 0.000 1.209 234 c CA -0.569 55.695 56.329 -0.110 0.000 1.635 234 c CB 1.386 43.841 42.510 -0.092 0.000 2.206 234 c HN 0.593 nan 8.230 nan 0.000 0.485 235 D N 1.216 121.568 120.400 -0.080 0.000 2.422 235 D HA 0.182 4.826 4.640 0.006 0.000 0.227 235 D C 0.944 177.279 176.300 0.058 0.000 1.190 235 D CA 0.193 54.150 54.000 -0.071 0.000 0.905 235 D CB 0.508 41.316 40.800 0.013 0.000 1.034 235 D HN 0.432 nan 8.370 nan 0.000 0.507 236 K N 2.322 122.699 120.400 -0.039 0.000 2.057 236 K HA -0.098 4.226 4.320 0.006 0.000 0.206 236 K C 1.185 177.888 176.600 0.171 0.000 1.050 236 K CA 0.867 57.190 56.287 0.060 0.000 0.935 236 K CB 0.127 32.660 32.500 0.055 0.000 0.715 236 K HN 0.326 nan 8.250 nan 0.000 0.439 237 N N -0.168 118.587 118.700 0.093 0.000 2.250 237 N HA -0.011 4.733 4.740 0.006 0.000 0.181 237 N C 0.788 176.195 175.510 -0.171 0.000 1.017 237 N CA 1.126 54.200 53.050 0.040 0.000 0.866 237 N CB -0.057 38.490 38.487 0.100 0.000 0.985 237 N HN 0.303 nan 8.380 nan 0.000 0.429 238 G N -0.080 108.482 108.800 -0.396 0.000 2.829 238 G HA2 -0.257 3.707 3.960 0.006 0.000 0.628 238 G HA3 -0.257 3.707 3.960 0.006 0.000 0.628 238 G C -0.445 174.234 174.900 -0.367 0.000 1.412 238 G CA -0.312 44.320 45.100 -0.780 0.000 0.864 238 G HN 0.467 nan 8.290 nan 0.000 0.544 239 c N 2.299 120.616 118.600 -0.471 0.000 2.176 239 c HA 0.729 5.303 4.570 0.006 0.000 0.329 239 c C 1.301 175.306 174.090 -0.141 0.000 1.113 239 c CA 0.493 56.585 56.329 -0.395 0.000 1.562 239 c CB -1.287 40.717 42.510 -0.844 0.000 2.040 239 c HN 1.669 nan 8.230 nan 0.000 0.460 240 G N 5.536 114.341 108.800 0.009 0.000 2.390 240 G HA2 0.377 4.341 3.960 0.006 0.000 0.270 240 G HA3 0.377 4.341 3.960 0.006 0.000 0.270 240 G C -0.826 174.224 174.900 0.249 0.000 1.211 240 G CA -0.307 44.818 45.100 0.042 0.000 0.842 240 G HN 0.901 nan 8.290 nan 0.000 0.519 241 W N 4.447 125.650 121.300 -0.162 0.000 2.499 241 W HA 0.492 5.156 4.660 0.006 0.000 0.320 241 W C -1.342 175.178 176.519 0.002 0.000 1.010 241 W CA -0.891 56.434 57.345 -0.033 0.000 1.267 241 W CB 1.745 31.125 29.460 -0.133 0.000 1.316 241 W HN 0.488 nan 8.180 nan 0.000 0.431 242 N N 4.819 123.405 118.700 -0.189 0.000 2.478 242 N HA 0.029 4.773 4.740 0.006 0.000 0.291 242 N C 0.816 176.076 175.510 -0.416 0.000 1.090 242 N CA -0.198 52.758 53.050 -0.157 0.000 0.911 242 N CB 1.019 39.562 38.487 0.093 0.000 1.546 242 N HN 0.607 nan 8.380 nan 0.000 0.500 243 N N 2.886 121.147 118.700 -0.732 0.000 2.137 243 N HA -0.246 4.498 4.740 0.006 0.000 0.190 243 N C 0.845 175.950 175.510 -0.676 0.000 1.017 243 N CA 1.520 53.775 53.050 -1.324 0.000 0.859 243 N CB -0.441 37.052 38.487 -1.656 0.000 1.002 243 N HN 0.547 nan 8.380 nan 0.000 0.428 244 Y N 1.243 121.336 120.300 -0.346 0.000 2.224 244 Y HA 0.006 4.559 4.550 0.006 0.000 0.289 244 Y C 2.733 178.543 175.900 -0.149 0.000 1.146 244 Y CA 1.160 59.144 58.100 -0.194 0.000 1.182 244 Y CB -0.173 38.215 38.460 -0.120 0.000 0.983 244 Y HN 0.045 nan 8.280 nan 0.000 0.524 245 R N -0.303 120.212 120.500 0.026 0.000 2.235 245 R HA -0.042 4.302 4.340 0.006 0.000 0.213 245 R C 1.272 177.576 176.300 0.007 0.000 1.059 245 R CA 1.297 57.419 56.100 0.037 0.000 0.997 245 R CB -0.162 30.187 30.300 0.081 0.000 0.884 245 R HN 0.322 nan 8.270 nan 0.000 0.462 246 V N -1.985 117.878 119.914 -0.084 0.000 3.121 246 V HA 0.262 4.386 4.120 0.006 0.000 0.344 246 V C -0.033 176.009 176.094 -0.087 0.000 1.390 246 V CA -0.286 61.981 62.300 -0.055 0.000 1.177 246 V CB -0.245 31.541 31.823 -0.062 0.000 1.163 246 V HN 0.327 nan 8.190 nan 0.000 0.484 247 N N -0.210 118.434 118.700 -0.093 0.000 2.780 247 N HA -0.160 4.584 4.740 0.006 0.000 0.248 247 N C -0.702 174.734 175.510 -0.123 0.000 1.102 247 N CA 1.005 54.016 53.050 -0.066 0.000 0.697 247 N CB -1.454 37.029 38.487 -0.008 0.000 1.028 247 N HN 0.559 nan 8.380 nan 0.000 0.554 248 V N 1.156 120.910 119.914 -0.267 0.000 2.376 248 V HA 0.423 4.546 4.120 0.006 0.000 0.287 248 V C 1.361 177.194 176.094 -0.436 0.000 1.015 248 V CA 0.118 62.230 62.300 -0.314 0.000 0.834 248 V CB 1.325 32.873 31.823 -0.460 0.000 1.001 248 V HN 0.470 nan 8.190 nan 0.000 0.428 249 T N -1.392 112.990 114.554 -0.286 0.000 3.001 249 T HA 0.030 4.384 4.350 0.006 0.000 0.251 249 T C 0.750 175.373 174.700 -0.127 0.000 1.040 249 T CA 0.533 62.428 62.100 -0.341 0.000 0.985 249 T CB 0.033 68.860 68.868 -0.068 0.000 1.011 249 T HN 0.637 nan 8.240 nan 0.000 0.509 250 D N -0.331 120.034 120.400 -0.059 0.000 2.424 250 D HA 0.084 4.728 4.640 0.006 0.000 0.220 250 D C 0.931 177.319 176.300 0.146 0.000 1.150 250 D CA -0.585 53.411 54.000 -0.007 0.000 0.831 250 D CB -0.507 40.232 40.800 -0.102 0.000 0.981 250 D HN 0.403 nan 8.370 nan 0.000 0.500 251 Y N 0.422 120.736 120.300 0.024 0.000 2.436 251 Y HA 0.194 4.747 4.550 0.006 0.000 0.288 251 Y C -0.507 175.447 175.900 0.091 0.000 1.112 251 Y CA 0.232 58.347 58.100 0.026 0.000 1.220 251 Y CB 0.395 38.792 38.460 -0.105 0.000 1.073 251 Y HN -0.011 nan 8.280 nan 0.000 0.552 252 Y N 0.165 120.442 120.300 -0.038 0.000 2.323 252 Y HA 0.560 5.114 4.550 0.007 0.000 0.322 252 Y C -0.402 175.121 175.900 -0.628 0.000 1.133 252 Y CA -0.331 57.588 58.100 -0.301 0.000 1.093 252 Y CB 1.170 39.521 38.460 -0.181 0.000 1.203 252 Y HN 0.136 nan 8.280 nan 0.000 0.427 253 G N 4.135 112.179 108.800 -1.261 0.000 2.322 253 G HA2 0.249 4.213 3.960 0.006 0.000 0.295 253 G HA3 0.249 4.213 3.960 0.006 0.000 0.295 253 G C -1.873 172.412 174.900 -1.024 0.000 1.369 253 G CA -1.412 42.691 45.100 -1.661 0.000 0.821 253 G HN 0.540 nan 8.290 nan 0.000 0.536 254 R N 0.363 120.503 120.500 -0.600 0.000 2.272 254 R HA 0.536 4.879 4.340 0.006 0.000 0.334 254 R C 0.502 176.892 176.300 0.150 0.000 1.117 254 R CA 0.887 56.902 56.100 -0.142 0.000 0.966 254 R CB 0.325 30.581 30.300 -0.072 0.000 1.049 254 R HN 1.567 nan 8.270 nan 0.000 0.477 255 G N 1.344 110.250 108.800 0.177 0.000 2.339 255 G HA2 -0.123 3.841 3.960 0.006 0.000 0.381 255 G HA3 -0.123 3.841 3.960 0.006 0.000 0.381 255 G C -0.022 174.969 174.900 0.152 0.000 1.400 255 G CA -0.901 44.309 45.100 0.184 0.000 1.002 255 G HN 0.538 nan 8.290 nan 0.000 0.633 256 E N -0.020 120.207 120.200 0.044 0.000 2.338 256 E HA -0.095 4.258 4.350 0.006 0.000 0.197 256 E C 2.046 178.609 176.600 -0.060 0.000 1.007 256 E CA 1.049 57.447 56.400 -0.004 0.000 0.849 256 E CB 0.161 29.852 29.700 -0.015 0.000 0.774 256 E HN 0.612 nan 8.360 nan 0.000 0.506 257 E N 0.545 120.658 120.200 -0.144 0.000 2.511 257 E HA -0.082 4.272 4.350 0.006 0.000 0.196 257 E C -0.147 176.168 176.600 -0.475 0.000 1.066 257 E CA 0.300 56.511 56.400 -0.315 0.000 0.871 257 E CB -0.104 29.343 29.700 -0.421 0.000 0.863 257 E HN 0.097 nan 8.360 nan 0.000 0.520 258 F N 1.453 121.335 119.950 -0.113 0.000 2.422 258 F HA 0.348 4.879 4.527 0.007 0.000 0.333 258 F C 1.611 177.280 175.800 -0.218 0.000 1.095 258 F CA -0.992 56.909 58.000 -0.165 0.000 1.038 258 F CB 1.635 40.511 39.000 -0.207 0.000 1.156 258 F HN -0.327 nan 8.300 nan 0.000 0.483 259 K N 0.851 121.194 120.400 -0.096 0.000 2.063 259 K HA -0.028 4.296 4.320 0.006 0.000 0.208 259 K C 0.006 176.417 176.600 -0.314 0.000 1.048 259 K CA 1.112 57.266 56.287 -0.223 0.000 0.928 259 K CB -0.066 32.235 32.500 -0.331 0.000 0.713 259 K HN 0.253 nan 8.250 nan 0.000 0.442 260 V N 2.785 122.416 119.914 -0.472 0.000 2.328 260 V HA 0.096 4.220 4.120 0.006 0.000 0.278 260 V C -0.555 175.205 176.094 -0.557 0.000 1.021 260 V CA -1.025 60.915 62.300 -0.599 0.000 0.838 260 V CB 1.054 32.322 31.823 -0.925 0.000 0.999 260 V HN 0.183 nan 8.190 nan 0.000 0.447 261 N N 3.507 121.993 118.700 -0.357 0.000 2.469 261 N HA 0.102 4.845 4.740 0.006 0.000 0.239 261 N C 1.227 176.611 175.510 -0.211 0.000 1.053 261 N CA 0.029 52.951 53.050 -0.213 0.000 0.937 261 N CB 1.568 40.018 38.487 -0.062 0.000 1.163 261 N HN 0.737 nan 8.380 nan 0.000 0.509 262 T N 0.919 115.284 114.554 -0.315 0.000 3.160 262 T HA 0.026 4.380 4.350 0.006 0.000 0.257 262 T C 1.651 176.367 174.700 0.027 0.000 1.147 262 T CA 0.325 62.361 62.100 -0.106 0.000 1.064 262 T CB -0.304 68.406 68.868 -0.263 0.000 0.949 262 T HN 0.456 nan 8.240 nan 0.000 0.526 263 L N -0.503 120.719 121.223 -0.001 0.000 2.465 263 L HA 0.219 4.562 4.340 0.006 0.000 0.224 263 L C 0.969 177.874 176.870 0.059 0.000 1.145 263 L CA 0.719 55.577 54.840 0.030 0.000 0.834 263 L CB -0.294 41.778 42.059 0.021 0.000 0.944 263 L HN 0.240 nan 8.230 nan 0.000 0.451 264 K N -0.754 119.702 120.400 0.093 0.000 2.395 264 K HA 0.463 4.787 4.320 0.006 0.000 0.247 264 K C -2.535 174.178 176.600 0.188 0.000 0.973 264 K CA -2.111 54.241 56.287 0.108 0.000 0.828 264 K CB 1.526 34.079 32.500 0.087 0.000 1.272 264 K HN -0.347 nan 8.250 nan 0.000 0.439 265 P HA 0.079 nan 4.420 nan 0.000 0.270 265 P C -1.106 176.294 177.300 0.166 0.000 1.223 265 P CA -0.030 63.092 63.100 0.037 0.000 0.785 265 P CB 0.257 31.951 31.700 -0.011 0.000 0.923 266 F N -2.980 116.990 119.950 0.033 0.000 2.741 266 F HA 0.661 5.192 4.527 0.006 0.000 0.313 266 F C -1.081 174.715 175.800 -0.007 0.000 1.153 266 F CA -0.946 57.075 58.000 0.035 0.000 0.931 266 F CB 0.533 39.574 39.000 0.068 0.000 1.335 266 F HN -0.002 nan 8.300 nan 0.000 0.460 267 T N 1.552 116.226 114.554 0.200 0.000 2.859 267 T HA 0.674 5.028 4.350 0.006 0.000 0.281 267 T C -1.095 173.599 174.700 -0.011 0.000 1.005 267 T CA -0.611 61.472 62.100 -0.028 0.000 1.025 267 T CB 1.774 70.634 68.868 -0.014 0.000 0.977 267 T HN 0.574 nan 8.240 nan 0.000 0.458 268 V N 3.621 123.285 119.914 -0.417 0.000 2.407 268 V HA 0.455 4.578 4.120 0.006 0.000 0.291 268 V C -0.375 175.356 176.094 -0.606 0.000 1.018 268 V CA -0.770 61.186 62.300 -0.573 0.000 0.842 268 V CB 1.589 32.858 31.823 -0.924 0.000 0.996 268 V HN 0.701 nan 8.190 nan 0.000 0.426 269 V N 3.809 123.285 119.914 -0.729 0.000 2.459 269 V HA 0.615 4.738 4.120 0.006 0.000 0.295 269 V C 0.137 175.823 176.094 -0.680 0.000 1.029 269 V CA -0.246 61.605 62.300 -0.750 0.000 0.874 269 V CB 2.071 33.068 31.823 -1.377 0.000 0.985 269 V HN 0.914 nan 8.190 nan 0.000 0.438 270 T N 5.108 119.473 114.554 -0.315 0.000 2.847 270 T HA 0.460 4.813 4.350 0.006 0.000 0.291 270 T C -0.614 173.936 174.700 -0.250 0.000 0.998 270 T CA -0.553 61.367 62.100 -0.299 0.000 0.967 270 T CB 1.159 69.957 68.868 -0.117 0.000 0.954 270 T HN 0.685 nan 8.240 nan 0.000 0.441 271 Q N 1.993 121.599 119.800 -0.324 0.000 2.282 271 Q HA 0.517 4.861 4.340 0.006 0.000 0.260 271 Q C -1.126 174.680 176.000 -0.324 0.000 0.964 271 Q CA -0.679 55.055 55.803 -0.115 0.000 0.880 271 Q CB 1.783 30.577 28.738 0.093 0.000 1.286 271 Q HN 0.579 nan 8.270 nan 0.000 0.445 272 F N 2.724 122.729 119.950 0.092 0.000 2.307 272 F HA 0.320 4.853 4.527 0.010 0.000 0.369 272 F C -0.396 175.425 175.800 0.034 0.000 1.076 272 F CA -0.550 57.487 58.000 0.061 0.000 1.149 272 F CB 0.525 39.579 39.000 0.091 0.000 1.410 272 F HN 0.234 nan 8.300 nan 0.000 0.481 273 L N 3.458 124.737 121.223 0.094 0.000 2.290 273 L HA 0.661 5.005 4.340 0.006 0.000 0.284 273 L C 0.434 177.326 176.870 0.038 0.000 1.078 273 L CA -0.635 54.230 54.840 0.043 0.000 0.815 273 L CB 0.951 43.006 42.059 -0.006 0.000 1.162 273 L HN 0.569 nan 8.230 nan 0.000 0.435 274 A N 3.121 125.952 122.820 0.018 0.000 2.306 274 A HA 0.596 4.920 4.320 0.006 0.000 0.330 274 A C -0.232 177.351 177.584 -0.002 0.000 1.146 274 A CA -0.765 51.280 52.037 0.013 0.000 0.827 274 A CB 0.869 19.870 19.000 0.001 0.000 1.178 274 A HN 0.812 nan 8.150 nan 0.000 0.490 275 N N 0.414 119.116 118.700 0.002 0.000 2.366 275 N HA 0.182 4.926 4.740 0.006 0.000 0.277 275 N C 0.466 175.974 175.510 -0.004 0.000 1.275 275 N CA -0.521 52.528 53.050 -0.002 0.000 0.964 275 N CB 0.340 38.828 38.487 0.002 0.000 1.167 275 N HN 0.538 nan 8.380 nan 0.000 0.568 276 R N -0.937 119.560 120.500 -0.004 0.000 2.316 276 R HA 0.093 4.437 4.340 0.006 0.000 0.202 276 R C 0.545 176.844 176.300 -0.002 0.000 1.029 276 R CA 0.522 56.619 56.100 -0.005 0.000 1.018 276 R CB -0.117 30.181 30.300 -0.004 0.000 0.888 276 R HN 0.545 nan 8.270 nan 0.000 0.471 277 R N -0.939 119.561 120.500 0.000 0.000 2.427 277 R HA 0.117 4.461 4.340 0.006 0.000 0.262 277 R C 0.761 177.064 176.300 0.005 0.000 0.943 277 R CA 0.485 56.587 56.100 0.002 0.000 1.081 277 R CB 0.905 31.207 30.300 0.003 0.000 1.166 277 R HN 0.281 nan 8.270 nan 0.000 0.534 278 G N 0.754 109.556 108.800 0.004 0.000 2.176 278 G HA2 -0.221 3.742 3.960 0.006 0.000 0.232 278 G HA3 -0.221 3.742 3.960 0.006 0.000 0.232 278 G C -0.154 174.756 174.900 0.017 0.000 0.986 278 G CA -0.349 44.756 45.100 0.008 0.000 0.643 278 G HN 0.042 nan 8.290 nan 0.000 0.522 279 K N 0.061 120.471 120.400 0.016 0.000 2.118 279 K HA 0.593 4.917 4.320 0.006 0.000 0.267 279 K C 0.280 176.898 176.600 0.031 0.000 0.991 279 K CA -1.114 55.186 56.287 0.021 0.000 0.916 279 K CB 1.893 34.401 32.500 0.013 0.000 1.041 279 K HN 0.242 nan 8.250 nan 0.000 0.455 280 L N 1.997 123.248 121.223 0.047 0.000 2.455 280 L HA -0.023 4.321 4.340 0.006 0.000 0.272 280 L C 1.244 178.146 176.870 0.054 0.000 1.174 280 L CA 1.025 55.907 54.840 0.071 0.000 0.869 280 L CB 0.281 42.404 42.059 0.107 0.000 1.130 280 L HN 0.820 nan 8.230 nan 0.000 0.474 281 E N 2.986 123.212 120.200 0.043 0.000 2.367 281 E HA 0.192 4.545 4.350 0.006 0.000 0.204 281 E C -0.408 176.195 176.600 0.005 0.000 0.840 281 E CA 0.085 56.499 56.400 0.023 0.000 1.051 281 E CB 0.564 30.267 29.700 0.006 0.000 1.051 281 E HN 0.654 nan 8.360 nan 0.000 0.509 282 K N 0.527 120.917 120.400 -0.017 0.000 2.527 282 K HA 0.485 4.809 4.320 0.006 0.000 0.260 282 K C -1.261 175.269 176.600 -0.116 0.000 0.937 282 K CA -0.567 55.666 56.287 -0.091 0.000 0.826 282 K CB 2.565 34.986 32.500 -0.131 0.000 1.359 282 K HN -0.041 nan 8.250 nan 0.000 0.434 283 I N 1.694 122.126 120.570 -0.231 0.000 2.436 283 I HA 0.263 4.437 4.170 0.006 0.000 0.289 283 I C -0.602 175.271 176.117 -0.406 0.000 1.010 283 I CA -0.640 60.454 61.300 -0.343 0.000 1.098 283 I CB 1.580 39.370 38.000 -0.351 0.000 1.266 283 I HN 0.543 nan 8.210 nan 0.000 0.434 284 H N 6.300 125.093 119.070 -0.460 0.000 2.589 284 H HA 0.541 5.101 4.556 0.006 0.000 0.335 284 H C -1.132 174.005 175.328 -0.319 0.000 1.019 284 H CA -1.031 54.790 56.048 -0.377 0.000 1.213 284 H CB 1.475 31.116 29.762 -0.201 0.000 1.472 284 H HN 0.511 nan 8.280 nan 0.000 0.508 285 R N 5.660 125.933 120.500 -0.379 0.000 2.387 285 R HA 0.304 4.648 4.340 0.006 0.000 0.314 285 R C -1.803 174.289 176.300 -0.347 0.000 0.958 285 R CA -0.479 55.371 56.100 -0.417 0.000 0.846 285 R CB -0.030 30.165 30.300 -0.176 0.000 1.147 285 R HN 0.448 nan 8.270 nan 0.000 0.447 286 F N 1.243 120.830 119.950 -0.606 0.000 2.726 286 F HA 0.702 5.233 4.527 0.007 0.000 0.324 286 F C -1.513 173.978 175.800 -0.514 0.000 1.140 286 F CA -1.303 56.471 58.000 -0.378 0.000 0.964 286 F CB 1.084 39.888 39.000 -0.328 0.000 1.399 286 F HN 0.316 nan 8.300 nan 0.000 0.491 287 Y N -0.324 120.079 120.300 0.170 0.000 2.634 287 Y HA 0.784 5.338 4.550 0.006 0.000 0.340 287 Y C -0.884 175.083 175.900 0.111 0.000 1.058 287 Y CA -1.450 56.695 58.100 0.075 0.000 1.081 287 Y CB 2.257 40.786 38.460 0.116 0.000 1.295 287 Y HN 0.537 nan 8.280 nan 0.000 0.487 288 V N 1.269 121.326 119.914 0.238 0.000 2.686 288 V HA 0.553 4.677 4.120 0.006 0.000 0.306 288 V C -1.115 175.092 176.094 0.189 0.000 1.065 288 V CA -0.847 61.563 62.300 0.183 0.000 0.894 288 V CB 1.825 33.733 31.823 0.141 0.000 1.004 288 V HN 0.752 nan 8.190 nan 0.000 0.424 289 Q N 1.969 121.854 119.800 0.141 0.000 2.309 289 Q HA 0.376 4.720 4.340 0.006 0.000 0.273 289 Q C -1.136 174.914 176.000 0.084 0.000 1.040 289 Q CA -0.507 55.372 55.803 0.127 0.000 0.834 289 Q CB 1.911 30.711 28.738 0.103 0.000 1.345 289 Q HN 0.840 nan 8.270 nan 0.000 0.414 290 D N 2.716 123.161 120.400 0.076 0.000 2.772 290 D HA -0.216 4.428 4.640 0.006 0.000 0.233 290 D C 0.619 176.951 176.300 0.053 0.000 1.143 290 D CA 1.818 55.851 54.000 0.054 0.000 0.700 290 D CB -1.265 39.560 40.800 0.042 0.000 1.076 290 D HN 1.112 nan 8.370 nan 0.000 0.430 291 G N -0.593 108.245 108.800 0.064 0.000 2.184 291 G HA2 -0.369 3.595 3.960 0.006 0.000 0.264 291 G HA3 -0.369 3.595 3.960 0.006 0.000 0.264 291 G C 0.223 175.168 174.900 0.075 0.000 0.975 291 G CA 0.831 45.969 45.100 0.064 0.000 0.642 291 G HN 0.481 nan 8.290 nan 0.000 0.536 292 K N 0.283 120.730 120.400 0.079 0.000 2.244 292 K HA 0.587 4.911 4.320 0.006 0.000 0.260 292 K C 0.284 176.948 176.600 0.107 0.000 0.951 292 K CA -0.916 55.420 56.287 0.081 0.000 0.826 292 K CB 2.740 35.276 32.500 0.060 0.000 1.108 292 K HN 0.017 nan 8.250 nan 0.000 0.433 293 V N 4.700 124.684 119.914 0.116 0.000 2.585 293 V HA 0.079 4.203 4.120 0.006 0.000 0.296 293 V C 0.213 176.380 176.094 0.122 0.000 1.035 293 V CA 0.081 62.461 62.300 0.133 0.000 1.084 293 V CB 0.190 32.069 31.823 0.093 0.000 0.953 293 V HN 0.597 nan 8.190 nan 0.000 0.483 294 I N 5.040 125.721 120.570 0.184 0.000 2.371 294 I HA 0.304 4.478 4.170 0.006 0.000 0.282 294 I C 0.427 176.719 176.117 0.291 0.000 1.031 294 I CA -0.463 60.954 61.300 0.194 0.000 1.180 294 I CB 0.906 38.993 38.000 0.146 0.000 1.336 294 I HN 0.556 nan 8.210 nan 0.000 0.467 295 E N 3.469 123.793 120.200 0.206 0.000 2.408 295 E HA 0.055 4.409 4.350 0.006 0.000 0.259 295 E C 0.191 176.986 176.600 0.325 0.000 1.110 295 E CA -0.038 56.461 56.400 0.165 0.000 0.929 295 E CB 0.917 30.673 29.700 0.093 0.000 0.971 295 E HN 0.478 nan 8.360 nan 0.000 0.438 296 S N 1.368 117.181 115.700 0.189 0.000 2.563 296 S HA 0.065 4.539 4.470 0.006 0.000 0.284 296 S C 0.005 174.513 174.600 -0.152 0.000 1.331 296 S CA -0.626 57.552 58.200 -0.037 0.000 1.047 296 S CB -0.161 62.908 63.200 -0.219 0.000 0.859 296 S HN 0.323 nan 8.310 nan 0.000 0.514 297 F N 3.395 123.171 119.950 -0.290 0.000 2.539 297 F HA 0.442 4.972 4.527 0.006 0.000 0.340 297 F C -0.310 175.363 175.800 -0.211 0.000 1.185 297 F CA -0.945 56.911 58.000 -0.241 0.000 1.333 297 F CB -0.120 38.555 39.000 -0.541 0.000 1.152 297 F HN 0.418 nan 8.300 nan 0.000 0.602 298 Y N -0.162 120.157 120.300 0.032 0.000 2.419 298 Y HA 0.363 4.917 4.550 0.007 0.000 0.328 298 Y C 0.834 176.733 175.900 -0.002 0.000 1.162 298 Y CA -0.870 57.141 58.100 -0.148 0.000 1.174 298 Y CB 1.273 39.465 38.460 -0.446 0.000 1.228 298 Y HN 0.887 nan 8.280 nan 0.000 0.473 299 T N -1.202 113.388 114.554 0.061 0.000 2.906 299 T HA 0.030 4.383 4.350 0.006 0.000 0.320 299 T C 0.201 175.005 174.700 0.173 0.000 1.088 299 T CA -0.227 61.933 62.100 0.101 0.000 1.120 299 T CB 0.300 69.265 68.868 0.162 0.000 1.000 299 T HN 0.708 nan 8.240 nan 0.000 0.550 300 N N 0.151 118.937 118.700 0.144 0.000 2.547 300 N HA 0.191 4.934 4.740 0.006 0.000 0.285 300 N C -1.084 174.493 175.510 0.111 0.000 1.600 300 N CA -0.491 52.653 53.050 0.157 0.000 0.872 300 N CB 0.362 38.908 38.487 0.098 0.000 1.412 300 N HN 0.770 nan 8.380 nan 0.000 0.489 301 K N 0.528 121.004 120.400 0.127 0.000 2.507 301 K HA 0.293 4.617 4.320 0.006 0.000 0.251 301 K C -0.855 175.804 176.600 0.097 0.000 0.943 301 K CA -0.533 55.809 56.287 0.092 0.000 0.794 301 K CB 1.285 33.833 32.500 0.079 0.000 1.188 301 K HN 0.126 nan 8.250 nan 0.000 0.428 302 E N 1.432 121.674 120.200 0.070 0.000 2.465 302 E HA 0.030 4.383 4.350 0.006 0.000 0.260 302 E C 0.692 177.328 176.600 0.060 0.000 0.980 302 E CA 1.345 57.782 56.400 0.061 0.000 0.927 302 E CB 0.428 30.153 29.700 0.042 0.000 0.934 302 E HN 0.928 nan 8.360 nan 0.000 0.459 303 G N 1.924 110.763 108.800 0.064 0.000 2.176 303 G HA2 -0.272 3.692 3.960 0.006 0.000 0.253 303 G HA3 -0.272 3.692 3.960 0.006 0.000 0.253 303 G C 0.146 175.085 174.900 0.066 0.000 0.979 303 G CA 0.087 45.220 45.100 0.055 0.000 0.641 303 G HN 0.422 nan 8.290 nan 0.000 0.530 304 V N 2.059 122.034 119.914 0.102 0.000 2.398 304 V HA 0.516 4.640 4.120 0.006 0.000 0.286 304 V C -1.647 174.568 176.094 0.202 0.000 1.026 304 V CA -1.733 60.651 62.300 0.140 0.000 0.868 304 V CB 1.631 33.562 31.823 0.181 0.000 0.982 304 V HN 0.117 nan 8.190 nan 0.000 0.443 305 P HA -0.017 nan 4.420 nan 0.000 0.264 305 P C -0.836 176.647 177.300 0.306 0.000 1.183 305 P CA 0.031 63.278 63.100 0.245 0.000 0.763 305 P CB 0.119 31.960 31.700 0.235 0.000 0.807 306 Y N 3.079 123.486 120.300 0.179 0.000 2.537 306 Y HA 0.375 4.929 4.550 0.007 0.000 0.339 306 Y C 0.456 176.499 175.900 0.238 0.000 1.066 306 Y CA 0.997 59.217 58.100 0.200 0.000 1.357 306 Y CB 0.152 38.693 38.460 0.135 0.000 1.175 306 Y HN 0.312 nan 8.280 nan 0.000 0.525 307 T N 4.505 118.979 114.554 -0.133 0.000 2.840 307 T HA 0.215 4.569 4.350 0.006 0.000 0.317 307 T C -0.400 174.157 174.700 -0.238 0.000 1.401 307 T CA -0.741 61.307 62.100 -0.086 0.000 1.028 307 T CB 0.652 69.513 68.868 -0.011 0.000 1.317 307 T HN 0.705 nan 8.240 nan 0.000 0.495 308 N N 2.823 121.228 118.700 -0.492 0.000 2.204 308 N HA 0.296 5.039 4.740 0.006 0.000 0.219 308 N C -0.261 174.901 175.510 -0.580 0.000 1.151 308 N CA -0.257 52.377 53.050 -0.694 0.000 0.867 308 N CB 0.110 37.765 38.487 -1.387 0.000 1.043 308 N HN 0.568 nan 8.380 nan 0.000 0.516 309 M N 0.375 119.564 119.600 -0.685 0.000 2.531 309 M HA 0.444 4.927 4.480 0.006 0.000 0.286 309 M C -0.938 174.740 176.300 -1.036 0.000 1.232 309 M CA -0.732 54.046 55.300 -0.870 0.000 0.877 309 M CB 2.889 35.176 32.600 -0.521 0.000 1.726 309 M HN -0.222 nan 8.290 nan 0.000 0.463 310 I N 2.623 122.530 120.570 -1.105 0.000 2.471 310 I HA 0.163 4.337 4.170 0.006 0.000 0.286 310 I C -0.551 175.395 176.117 -0.285 0.000 1.079 310 I CA 0.295 61.172 61.300 -0.704 0.000 1.398 310 I CB 0.137 37.784 38.000 -0.589 0.000 1.403 310 I HN 0.659 nan 8.210 nan 0.000 0.530 311 D N 2.955 123.320 120.400 -0.059 0.000 2.677 311 D HA 0.175 4.818 4.640 0.006 0.000 0.298 311 D C -0.015 176.376 176.300 0.150 0.000 1.250 311 D CA -0.607 53.415 54.000 0.038 0.000 0.888 311 D CB 0.575 41.374 40.800 -0.001 0.000 1.397 311 D HN 0.204 nan 8.370 nan 0.000 0.461 312 D N -0.194 120.292 120.400 0.144 0.000 2.123 312 D HA -0.167 4.477 4.640 0.006 0.000 0.196 312 D C 1.477 177.859 176.300 0.136 0.000 0.992 312 D CA 1.470 55.569 54.000 0.164 0.000 0.833 312 D CB 0.044 40.911 40.800 0.111 0.000 0.954 312 D HN 0.673 nan 8.370 nan 0.000 0.455 313 E N -0.502 119.771 120.200 0.121 0.000 2.058 313 E HA -0.219 4.135 4.350 0.006 0.000 0.194 313 E C 2.074 178.757 176.600 0.139 0.000 0.997 313 E CA 0.801 57.270 56.400 0.114 0.000 0.801 313 E CB -0.255 29.512 29.700 0.112 0.000 0.746 313 E HN 0.270 nan 8.360 nan 0.000 0.450 314 F N 1.068 121.047 119.950 0.048 0.000 2.102 314 F HA -0.223 4.307 4.527 0.005 0.000 0.298 314 F C 2.325 178.159 175.800 0.056 0.000 1.105 314 F CA 1.647 59.686 58.000 0.066 0.000 1.239 314 F CB -0.555 38.487 39.000 0.070 0.000 0.991 314 F HN 0.162 nan 8.300 nan 0.000 0.474 315 c N 0.305 118.920 118.600 0.025 0.000 2.429 315 c HA -0.164 4.410 4.570 0.006 0.000 0.277 315 c C 2.683 176.720 174.090 -0.089 0.000 1.262 315 c CA 1.415 57.684 56.329 -0.100 0.000 1.733 315 c CB -1.263 41.253 42.510 0.009 0.000 2.010 315 c HN 0.622 nan 8.230 nan 0.000 0.483 316 E N 1.052 121.251 120.200 -0.002 0.000 2.072 316 E HA -0.125 4.229 4.350 0.006 0.000 0.191 316 E C 2.171 178.743 176.600 -0.047 0.000 0.985 316 E CA 1.372 57.774 56.400 0.003 0.000 0.801 316 E CB -0.223 29.497 29.700 0.033 0.000 0.750 316 E HN 0.555 nan 8.360 nan 0.000 0.452 317 A N -0.099 122.674 122.820 -0.079 0.000 2.015 317 A HA -0.124 4.199 4.320 0.006 0.000 0.219 317 A C 2.212 179.713 177.584 -0.139 0.000 1.163 317 A CA 1.816 53.804 52.037 -0.081 0.000 0.646 317 A CB -0.723 18.248 19.000 -0.048 0.000 0.806 317 A HN 0.423 nan 8.150 nan 0.000 0.448 318 T N -4.450 109.942 114.554 -0.270 0.000 3.188 318 T HA 0.430 4.783 4.350 0.006 0.000 0.250 318 T C 1.159 175.775 174.700 -0.139 0.000 1.077 318 T CA 0.895 62.835 62.100 -0.267 0.000 0.967 318 T CB 0.009 68.561 68.868 -0.526 0.000 1.006 318 T HN 1.630 nan 8.240 nan 0.000 0.552 319 G N 1.153 109.902 108.800 -0.085 0.000 2.132 319 G HA2 -0.255 3.709 3.960 0.006 0.000 0.234 319 G HA3 -0.255 3.709 3.960 0.006 0.000 0.234 319 G C 0.274 175.179 174.900 0.009 0.000 0.989 319 G CA -0.059 45.029 45.100 -0.021 0.000 0.676 319 G HN 0.610 nan 8.290 nan 0.000 0.522 320 S N 0.193 115.886 115.700 -0.011 0.000 4.183 320 S HA 0.269 4.743 4.470 0.006 0.000 0.195 320 S C 1.630 176.283 174.600 0.089 0.000 1.421 320 S CA 0.316 58.533 58.200 0.028 0.000 0.920 320 S CB 0.731 63.910 63.200 -0.035 0.000 1.525 320 S HN 0.630 nan 8.310 nan 0.000 0.447 321 R N 2.178 122.725 120.500 0.078 0.000 2.066 321 R HA -0.036 4.308 4.340 0.006 0.000 0.232 321 R C 1.515 177.833 176.300 0.030 0.000 1.131 321 R CA 1.103 57.242 56.100 0.064 0.000 0.955 321 R CB 0.001 30.349 30.300 0.080 0.000 0.851 321 R HN 0.141 nan 8.270 nan 0.000 0.432 322 K N -0.020 120.370 120.400 -0.017 0.000 2.148 322 K HA -0.182 4.142 4.320 0.006 0.000 0.204 322 K C 1.843 178.416 176.600 -0.045 0.000 1.050 322 K CA 1.135 57.355 56.287 -0.111 0.000 0.942 322 K CB -0.683 31.622 32.500 -0.325 0.000 0.724 322 K HN 0.321 nan 8.250 nan 0.000 0.446 323 Y N 1.597 121.837 120.300 -0.099 0.000 2.114 323 Y HA -0.265 4.288 4.550 0.005 0.000 0.282 323 Y C 2.097 177.966 175.900 -0.052 0.000 1.165 323 Y CA 1.778 59.833 58.100 -0.074 0.000 1.148 323 Y CB -0.081 38.340 38.460 -0.064 0.000 0.972 323 Y HN -0.098 nan 8.280 nan 0.000 0.504 324 M N 0.179 119.772 119.600 -0.013 0.000 2.156 324 M HA -0.154 4.329 4.480 0.006 0.000 0.264 324 M C 2.023 178.250 176.300 -0.121 0.000 1.067 324 M CA 1.603 56.850 55.300 -0.089 0.000 1.131 324 M CB -1.198 31.421 32.600 0.032 0.000 1.368 324 M HN 0.375 nan 8.290 nan 0.000 0.416 325 E N 0.162 120.311 120.200 -0.084 0.000 2.153 325 E HA -0.098 4.255 4.350 0.006 0.000 0.194 325 E C 1.598 178.128 176.600 -0.115 0.000 0.988 325 E CA 0.797 57.147 56.400 -0.085 0.000 0.811 325 E CB -0.045 29.615 29.700 -0.067 0.000 0.746 325 E HN 0.447 nan 8.360 nan 0.000 0.466 326 L N -1.023 120.110 121.223 -0.150 0.000 2.700 326 L HA 0.264 4.608 4.340 0.006 0.000 0.234 326 L C 1.260 178.020 176.870 -0.183 0.000 1.156 326 L CA 0.204 54.951 54.840 -0.155 0.000 0.946 326 L CB 0.796 42.767 42.059 -0.147 0.000 1.216 326 L HN 0.241 nan 8.230 nan 0.000 0.493 327 G N -1.489 107.176 108.800 -0.225 0.000 3.246 327 G HA2 0.160 4.123 3.960 0.006 0.000 0.218 327 G HA3 0.160 4.123 3.960 0.006 0.000 0.218 327 G C 0.451 175.181 174.900 -0.282 0.000 0.978 327 G CA -0.001 44.969 45.100 -0.216 0.000 0.825 327 G HN 0.455 nan 8.290 nan 0.000 0.546 328 A N -0.949 121.570 122.820 -0.502 0.000 6.366 328 A HA -0.012 4.312 4.320 0.006 0.000 0.248 328 A C 1.568 178.880 177.584 -0.452 0.000 2.181 328 A CA 1.925 53.614 52.037 -0.581 0.000 0.702 328 A CB -1.577 17.298 19.000 -0.208 0.000 1.003 328 A HN 1.303 nan 8.150 nan 0.000 0.367 329 T N -0.052 114.439 114.554 -0.105 0.000 2.821 329 T HA -0.147 4.206 4.350 0.006 0.000 0.267 329 T C 1.972 176.685 174.700 0.021 0.000 1.046 329 T CA 2.064 64.216 62.100 0.086 0.000 1.139 329 T CB -0.249 68.718 68.868 0.165 0.000 0.871 329 T HN 0.743 nan 8.240 nan 0.000 0.454 330 Q N 0.601 120.391 119.800 -0.017 0.000 2.061 330 Q HA -0.108 4.236 4.340 0.006 0.000 0.204 330 Q C 2.551 178.531 176.000 -0.034 0.000 0.984 330 Q CA 1.834 57.627 55.803 -0.016 0.000 0.846 330 Q CB -0.569 28.155 28.738 -0.023 0.000 0.902 330 Q HN 0.556 nan 8.270 nan 0.000 0.421 331 G N 0.786 109.538 108.800 -0.081 0.000 2.418 331 G HA2 -0.307 3.657 3.960 0.006 0.000 0.217 331 G HA3 -0.307 3.657 3.960 0.006 0.000 0.217 331 G C 1.335 176.197 174.900 -0.062 0.000 1.158 331 G CA 0.983 46.031 45.100 -0.088 0.000 0.771 331 G HN 0.411 nan 8.290 nan 0.000 0.545 332 M N 1.572 121.141 119.600 -0.052 0.000 2.080 332 M HA 0.084 4.568 4.480 0.006 0.000 0.260 332 M C 2.472 178.784 176.300 0.021 0.000 1.068 332 M CA 2.121 57.434 55.300 0.022 0.000 1.109 332 M CB -0.728 31.951 32.600 0.132 0.000 1.342 332 M HN 0.114 nan 8.290 nan 0.000 0.405 333 G N -0.946 107.874 108.800 0.033 0.000 2.432 333 G HA2 -0.188 3.776 3.960 0.006 0.000 0.219 333 G HA3 -0.188 3.776 3.960 0.006 0.000 0.219 333 G C 1.397 176.301 174.900 0.007 0.000 1.135 333 G CA 0.920 46.038 45.100 0.030 0.000 0.767 333 G HN 0.614 nan 8.290 nan 0.000 0.550 334 E N 0.396 120.594 120.200 -0.003 0.000 2.106 334 E HA 0.010 4.364 4.350 0.006 0.000 0.192 334 E C 2.902 179.493 176.600 -0.015 0.000 0.984 334 E CA 0.683 57.080 56.400 -0.006 0.000 0.806 334 E CB -0.126 29.564 29.700 -0.016 0.000 0.750 334 E HN 0.412 nan 8.360 nan 0.000 0.458 335 A N 1.205 124.006 122.820 -0.031 0.000 1.877 335 A HA -0.162 4.162 4.320 0.006 0.000 0.216 335 A C 2.183 179.722 177.584 -0.075 0.000 1.186 335 A CA 1.018 53.025 52.037 -0.050 0.000 0.620 335 A CB -0.656 18.312 19.000 -0.053 0.000 0.822 335 A HN 0.132 nan 8.150 nan 0.000 0.443 336 L N -0.758 120.414 121.223 -0.085 0.000 2.042 336 L HA -0.185 4.159 4.340 0.006 0.000 0.210 336 L C 2.749 179.578 176.870 -0.069 0.000 1.076 336 L CA 1.844 56.598 54.840 -0.143 0.000 0.749 336 L CB -1.075 40.861 42.059 -0.205 0.000 0.893 336 L HN 0.337 nan 8.230 nan 0.000 0.432 337 T N -0.803 113.760 114.554 0.015 0.000 2.821 337 T HA -0.132 4.221 4.350 0.006 0.000 0.267 337 T C 2.024 176.834 174.700 0.184 0.000 1.046 337 T CA 1.014 63.182 62.100 0.114 0.000 1.139 337 T CB -0.130 68.787 68.868 0.082 0.000 0.871 337 T HN 0.278 nan 8.240 nan 0.000 0.454 338 R N 0.558 121.104 120.500 0.076 0.000 2.152 338 R HA 0.173 4.516 4.340 0.006 0.000 0.232 338 R C 1.062 177.394 176.300 0.052 0.000 1.117 338 R CA 0.697 56.842 56.100 0.075 0.000 0.981 338 R CB -0.112 30.191 30.300 0.006 0.000 0.870 338 R HN 0.464 nan 8.270 nan 0.000 0.451 339 G N 0.234 108.928 108.800 -0.176 0.000 2.841 339 G HA2 -0.060 3.903 3.960 0.006 0.000 0.684 339 G HA3 -0.060 3.903 3.960 0.006 0.000 0.684 339 G C -0.838 173.844 174.900 -0.365 0.000 1.273 339 G CA -0.929 43.812 45.100 -0.598 0.000 0.811 339 G HN -0.037 nan 8.290 nan 0.000 0.631 340 M N 0.961 120.317 119.600 -0.406 0.000 2.550 340 M HA 0.592 5.075 4.480 0.006 0.000 0.292 340 M C 0.018 176.127 176.300 -0.318 0.000 1.221 340 M CA -1.158 53.956 55.300 -0.311 0.000 0.873 340 M CB 2.617 35.043 32.600 -0.290 0.000 1.727 340 M HN 0.395 nan 8.290 nan 0.000 0.459 341 V N 2.345 122.073 119.914 -0.311 0.000 2.481 341 V HA 0.326 4.450 4.120 0.006 0.000 0.286 341 V C -0.529 175.350 176.094 -0.357 0.000 1.042 341 V CA -0.774 61.319 62.300 -0.345 0.000 0.928 341 V CB 1.589 33.093 31.823 -0.531 0.000 0.986 341 V HN 0.614 nan 8.190 nan 0.000 0.462 342 L N 5.121 126.156 121.223 -0.315 0.000 2.281 342 L HA 0.714 5.058 4.340 0.006 0.000 0.285 342 L C 0.270 177.004 176.870 -0.226 0.000 1.074 342 L CA 0.375 55.017 54.840 -0.330 0.000 0.817 342 L CB 0.601 42.467 42.059 -0.323 0.000 1.168 342 L HN 0.783 nan 8.230 nan 0.000 0.434 343 A N 6.596 129.192 122.820 -0.372 0.000 2.350 343 A HA 0.868 5.191 4.320 0.006 0.000 0.324 343 A C -0.779 176.609 177.584 -0.327 0.000 1.118 343 A CA -0.641 51.208 52.037 -0.314 0.000 0.783 343 A CB 1.055 19.693 19.000 -0.604 0.000 1.236 343 A HN 0.747 nan 8.150 nan 0.000 0.457 344 M N 1.984 121.523 119.600 -0.101 0.000 2.327 344 M HA 0.530 5.013 4.480 0.006 0.000 0.298 344 M C -0.290 176.131 176.300 0.201 0.000 1.065 344 M CA -0.209 55.138 55.300 0.078 0.000 0.916 344 M CB 2.611 35.236 32.600 0.043 0.000 1.630 344 M HN 0.946 nan 8.290 nan 0.000 0.442 345 S N 2.750 118.676 115.700 0.376 0.000 2.625 345 S HA 0.859 5.332 4.470 0.006 0.000 0.271 345 S C -1.367 173.476 174.600 0.406 0.000 1.161 345 S CA -0.907 57.497 58.200 0.339 0.000 0.820 345 S CB 2.062 65.456 63.200 0.323 0.000 1.137 345 S HN 0.819 nan 8.310 nan 0.000 0.470 346 I N 2.099 122.868 120.570 0.330 0.000 2.569 346 I HA 0.746 4.920 4.170 0.006 0.000 0.290 346 I C -1.877 174.402 176.117 0.271 0.000 1.088 346 I CA -0.395 61.052 61.300 0.244 0.000 1.047 346 I CB 1.525 39.596 38.000 0.119 0.000 1.237 346 I HN 0.962 nan 8.210 nan 0.000 0.421 347 W N 6.746 127.954 121.300 -0.155 0.000 3.066 347 W HA 0.544 5.213 4.660 0.015 0.000 0.330 347 W C -2.684 173.755 176.519 -0.132 0.000 1.253 347 W CA -0.920 56.337 57.345 -0.147 0.000 1.187 347 W CB 0.354 29.826 29.460 0.019 0.000 1.434 347 W HN 0.665 nan 8.180 nan 0.000 0.572 348 W N 1.383 122.723 121.300 0.066 0.000 3.017 348 W HA 0.647 5.311 4.660 0.005 0.000 0.341 348 W C -1.740 174.854 176.519 0.125 0.000 1.180 348 W CA -2.298 54.981 57.345 -0.109 0.000 1.097 348 W CB 0.370 29.780 29.460 -0.082 0.000 1.468 348 W HN 0.279 nan 8.180 nan 0.000 0.584 349 D N 0.807 121.348 120.400 0.235 0.000 2.375 349 D HA 0.160 4.804 4.640 0.006 0.000 0.259 349 D C 0.873 177.175 176.300 0.004 0.000 1.235 349 D CA -0.237 53.881 54.000 0.198 0.000 0.924 349 D CB 1.175 42.063 40.800 0.147 0.000 1.143 349 D HN 0.339 nan 8.370 nan 0.000 0.529 350 Q N 1.901 121.688 119.800 -0.022 0.000 2.124 350 Q HA -0.053 4.291 4.340 0.006 0.000 0.202 350 Q C 1.734 177.714 176.000 -0.034 0.000 0.977 350 Q CA 1.473 57.210 55.803 -0.110 0.000 0.850 350 Q CB -0.068 28.625 28.738 -0.076 0.000 0.901 350 Q HN 0.639 nan 8.270 nan 0.000 0.429 351 G N 0.158 108.987 108.800 0.047 0.000 2.484 351 G HA2 -0.149 3.815 3.960 0.006 0.000 0.215 351 G HA3 -0.149 3.815 3.960 0.006 0.000 0.215 351 G C 1.203 176.128 174.900 0.041 0.000 1.219 351 G CA 0.972 46.109 45.100 0.062 0.000 0.791 351 G HN 0.486 nan 8.290 nan 0.000 0.550 352 G N -1.091 107.750 108.800 0.069 0.000 3.441 352 G HA2 0.271 4.235 3.960 0.006 0.000 0.263 352 G HA3 0.271 4.235 3.960 0.006 0.000 0.263 352 G C 0.432 175.332 174.900 -0.000 0.000 1.014 352 G CA 0.448 45.586 45.100 0.063 0.000 0.833 352 G HN 0.509 nan 8.290 nan 0.000 0.514 353 N N -0.974 117.693 118.700 -0.054 0.000 2.753 353 N HA -0.269 4.475 4.740 0.006 0.000 0.251 353 N C 0.992 176.386 175.510 -0.194 0.000 1.097 353 N CA 0.450 53.417 53.050 -0.138 0.000 0.786 353 N CB -0.644 37.741 38.487 -0.171 0.000 1.137 353 N HN 0.299 nan 8.380 nan 0.000 0.566 354 M N -0.794 118.697 119.600 -0.183 0.000 2.576 354 M HA -0.235 4.248 4.480 0.006 0.000 0.200 354 M C 0.772 176.738 176.300 -0.558 0.000 0.487 354 M CA 1.151 56.171 55.300 -0.467 0.000 0.553 354 M CB -0.964 31.281 32.600 -0.591 0.000 2.042 354 M HN 0.314 nan 8.290 nan 0.000 0.758 355 E N -0.477 119.576 120.200 -0.245 0.000 2.160 355 E HA -0.201 4.153 4.350 0.006 0.000 0.195 355 E C 1.522 178.069 176.600 -0.088 0.000 0.991 355 E CA 1.878 58.208 56.400 -0.116 0.000 0.810 355 E CB -0.253 29.457 29.700 0.017 0.000 0.742 355 E HN 0.958 nan 8.360 nan 0.000 0.466 356 W N 0.664 121.961 121.300 -0.006 0.000 2.421 356 W HA -0.084 4.581 4.660 0.009 0.000 0.270 356 W C 1.547 178.020 176.519 -0.078 0.000 1.233 356 W CA 0.163 57.498 57.345 -0.017 0.000 1.226 356 W CB -0.546 28.911 29.460 -0.004 0.000 1.121 356 W HN 0.096 nan 8.180 nan 0.000 0.579 357 L N 2.673 123.320 121.223 -0.960 0.000 2.127 357 L HA -0.009 4.335 4.340 0.006 0.000 0.203 357 L C 1.143 177.768 176.870 -0.407 0.000 1.080 357 L CA 2.678 56.983 54.840 -0.892 0.000 0.768 357 L CB -0.629 40.642 42.059 -1.314 0.000 0.924 357 L HN 0.025 nan 8.230 nan 0.000 0.444 358 D N -3.507 116.681 120.400 -0.354 0.000 2.563 358 D HA 0.128 4.771 4.640 0.006 0.000 0.256 358 D C 0.055 176.229 176.300 -0.210 0.000 1.400 358 D CA -0.279 53.553 54.000 -0.279 0.000 0.800 358 D CB -0.595 40.041 40.800 -0.273 0.000 1.145 358 D HN 0.384 nan 8.370 nan 0.000 0.501 359 H N -0.235 118.687 119.070 -0.246 0.000 2.622 359 H HA 0.627 5.186 4.556 0.006 0.000 0.363 359 H C 1.142 176.388 175.328 -0.138 0.000 1.151 359 H CA 0.799 56.734 56.048 -0.188 0.000 1.184 359 H CB 1.653 31.326 29.762 -0.149 0.000 1.643 359 H HN 0.144 nan 8.280 nan 0.000 0.531 360 G N 3.581 111.875 108.800 -0.843 0.000 2.559 360 G HA2 -0.345 3.619 3.960 0.006 0.000 0.282 360 G HA3 -0.345 3.619 3.960 0.006 0.000 0.282 360 G C 0.917 175.649 174.900 -0.279 0.000 1.177 360 G CA 0.401 45.129 45.100 -0.622 0.000 0.960 360 G HN 0.608 nan 8.290 nan 0.000 0.540 361 E N 1.205 121.313 120.200 -0.152 0.000 2.265 361 E HA 0.100 4.454 4.350 0.006 0.000 0.196 361 E C 2.565 179.151 176.600 -0.023 0.000 0.996 361 E CA 1.591 57.960 56.400 -0.051 0.000 0.832 361 E CB -0.359 29.342 29.700 0.001 0.000 0.756 361 E HN 0.910 nan 8.360 nan 0.000 0.491 362 A N -0.072 122.695 122.820 -0.089 0.000 2.303 362 A HA 0.482 4.806 4.320 0.006 0.000 0.217 362 A C 1.017 178.418 177.584 -0.305 0.000 1.205 362 A CA 0.835 52.831 52.037 -0.069 0.000 0.875 362 A CB 0.579 19.564 19.000 -0.025 0.000 0.910 362 A HN 0.242 nan 8.150 nan 0.000 0.501 363 G N -1.123 107.309 108.800 -0.613 0.000 2.317 363 G HA2 0.384 4.348 3.960 0.006 0.000 0.293 363 G HA3 0.384 4.348 3.960 0.006 0.000 0.293 363 G C -2.905 171.528 174.900 -0.779 0.000 1.287 363 G CA 0.219 44.600 45.100 -1.197 0.000 0.850 363 G HN -0.179 nan 8.290 nan 0.000 0.515 364 P HA 0.241 nan 4.420 nan 0.000 0.261 364 P C 0.474 177.696 177.300 -0.130 0.000 1.268 364 P CA 0.009 62.957 63.100 -0.253 0.000 0.833 364 P CB 0.082 31.715 31.700 -0.112 0.000 1.231 365 c N 1.373 119.898 118.600 -0.124 0.000 2.593 365 c HA 0.591 5.164 4.570 0.006 0.000 0.409 365 c C 1.434 175.573 174.090 0.082 0.000 1.304 365 c CA -0.519 55.784 56.329 -0.043 0.000 2.007 365 c CB -0.135 42.326 42.510 -0.081 0.000 2.614 365 c HN 0.305 nan 8.230 nan 0.000 0.585 366 A N 2.815 125.656 122.820 0.035 0.000 2.287 366 A HA 0.506 4.829 4.320 0.006 0.000 0.273 366 A C 0.123 177.674 177.584 -0.055 0.000 1.091 366 A CA -0.338 51.735 52.037 0.059 0.000 0.817 366 A CB 0.224 19.227 19.000 0.004 0.000 1.069 366 A HN 0.851 nan 8.150 nan 0.000 0.492 367 K N 0.161 120.510 120.400 -0.085 0.000 2.511 367 K HA 0.314 4.638 4.320 0.006 0.000 0.280 367 K C 1.272 177.767 176.600 -0.176 0.000 1.008 367 K CA 1.839 57.973 56.287 -0.255 0.000 1.050 367 K CB -0.349 32.084 32.500 -0.113 0.000 0.889 367 K HN 1.741 nan 8.250 nan 0.000 0.484 368 G N 2.914 111.589 108.800 -0.209 0.000 2.267 368 G HA2 -0.386 3.578 3.960 0.006 0.000 0.257 368 G HA3 -0.386 3.578 3.960 0.006 0.000 0.257 368 G C 0.989 175.804 174.900 -0.142 0.000 0.998 368 G CA 0.631 45.640 45.100 -0.152 0.000 0.620 368 G HN 0.724 nan 8.290 nan 0.000 0.529 369 E N 0.419 120.535 120.200 -0.140 0.000 2.150 369 E HA 0.084 4.437 4.350 0.006 0.000 0.193 369 E C 2.394 178.919 176.600 -0.124 0.000 0.985 369 E CA 1.187 57.521 56.400 -0.111 0.000 0.814 369 E CB -0.514 29.133 29.700 -0.087 0.000 0.752 369 E HN 0.556 nan 8.360 nan 0.000 0.466 370 G N 0.133 108.839 108.800 -0.157 0.000 3.141 370 G HA2 0.266 4.230 3.960 0.006 0.000 0.218 370 G HA3 0.266 4.230 3.960 0.006 0.000 0.218 370 G C 0.254 175.046 174.900 -0.181 0.000 1.170 370 G CA 0.222 45.223 45.100 -0.164 0.000 0.769 370 G HN 0.317 nan 8.290 nan 0.000 0.546 371 A N 1.063 123.771 122.820 -0.187 0.000 2.511 371 A HA 0.467 4.790 4.320 0.006 0.000 0.242 371 A C -0.579 176.820 177.584 -0.309 0.000 1.069 371 A CA -0.754 51.144 52.037 -0.231 0.000 0.763 371 A CB 0.723 19.608 19.000 -0.192 0.000 1.001 371 A HN 0.099 nan 8.150 nan 0.000 0.498 372 P HA -0.246 nan 4.420 nan 0.000 0.217 372 P C 1.795 178.775 177.300 -0.534 0.000 1.151 372 P CA 2.253 64.791 63.100 -0.938 0.000 0.849 372 P CB 0.031 30.703 31.700 -1.714 0.000 0.787 373 S N -1.516 113.970 115.700 -0.358 0.000 2.399 373 S HA -0.193 4.280 4.470 0.006 0.000 0.231 373 S C 1.971 176.489 174.600 -0.136 0.000 1.022 373 S CA 1.679 59.757 58.200 -0.202 0.000 0.983 373 S CB -1.353 61.752 63.200 -0.157 0.000 0.803 373 S HN 0.120 nan 8.310 nan 0.000 0.480 374 N N 1.303 119.920 118.700 -0.139 0.000 2.336 374 N HA 0.214 4.958 4.740 0.006 0.000 0.177 374 N C 1.538 177.009 175.510 -0.064 0.000 1.018 374 N CA 0.922 53.916 53.050 -0.093 0.000 0.878 374 N CB -0.439 37.992 38.487 -0.094 0.000 0.997 374 N HN 0.447 nan 8.380 nan 0.000 0.433 375 I N 0.481 121.015 120.570 -0.059 0.000 2.145 375 I HA -0.318 3.856 4.170 0.006 0.000 0.244 375 I C 2.019 178.166 176.117 0.049 0.000 1.075 375 I CA 1.536 62.853 61.300 0.027 0.000 1.332 375 I CB -0.478 37.612 38.000 0.151 0.000 1.033 375 I HN 0.144 nan 8.210 nan 0.000 0.410 376 V N -1.820 118.129 119.914 0.058 0.000 2.970 376 V HA -0.152 3.971 4.120 0.006 0.000 0.260 376 V C 2.065 178.127 176.094 -0.053 0.000 1.100 376 V CA 1.171 63.480 62.300 0.014 0.000 1.122 376 V CB -0.630 31.214 31.823 0.034 0.000 0.721 376 V HN 0.421 nan 8.190 nan 0.000 0.483 377 Q N 0.271 120.046 119.800 -0.041 0.000 2.331 377 Q HA 0.132 4.476 4.340 0.006 0.000 0.203 377 Q C 2.296 178.274 176.000 -0.036 0.000 0.944 377 Q CA 1.318 57.094 55.803 -0.044 0.000 0.892 377 Q CB 0.220 28.934 28.738 -0.041 0.000 0.983 377 Q HN 0.678 nan 8.270 nan 0.000 0.482 378 V N 0.334 120.231 119.914 -0.029 0.000 2.492 378 V HA -0.032 4.092 4.120 0.006 0.000 0.241 378 V C 0.565 176.649 176.094 -0.016 0.000 1.041 378 V CA 0.902 63.190 62.300 -0.020 0.000 1.057 378 V CB 0.259 32.071 31.823 -0.019 0.000 0.711 378 V HN 0.167 nan 8.190 nan 0.000 0.468 379 E N 0.500 120.690 120.200 -0.017 0.000 2.373 379 E HA 0.281 4.635 4.350 0.006 0.000 0.251 379 E C -2.109 174.445 176.600 -0.076 0.000 0.923 379 E CA -2.289 54.102 56.400 -0.015 0.000 0.798 379 E CB 1.845 31.555 29.700 0.017 0.000 1.303 379 E HN 0.088 nan 8.360 nan 0.000 0.412 380 P HA -0.017 nan 4.420 nan 0.000 0.221 380 P C -0.258 176.537 177.300 -0.841 0.000 1.150 380 P CA 0.752 63.517 63.100 -0.558 0.000 0.800 380 P CB 0.099 31.350 31.700 -0.747 0.000 0.787 381 F N 0.235 120.209 119.950 0.040 0.000 2.622 381 F HA 0.435 4.966 4.527 0.006 0.000 0.338 381 F C -2.500 173.316 175.800 0.026 0.000 1.334 381 F CA -3.022 54.991 58.000 0.022 0.000 1.179 381 F CB 0.510 39.514 39.000 0.006 0.000 1.471 381 F HN -0.223 nan 8.300 nan 0.000 0.576 382 P HA 0.153 nan 4.420 nan 0.000 0.267 382 P C -0.479 176.878 177.300 0.094 0.000 1.200 382 P CA 0.175 63.328 63.100 0.087 0.000 0.772 382 P CB 0.699 32.420 31.700 0.035 0.000 0.855 383 E N 0.039 120.272 120.200 0.056 0.000 2.416 383 E HA 0.676 5.029 4.350 0.006 0.000 0.280 383 E C -1.913 174.686 176.600 -0.002 0.000 1.055 383 E CA -1.146 55.275 56.400 0.035 0.000 0.825 383 E CB 1.468 31.191 29.700 0.039 0.000 1.312 383 E HN 0.171 nan 8.360 nan 0.000 0.452 384 V N 0.513 120.395 119.914 -0.053 0.000 2.925 384 V HA 0.679 4.803 4.120 0.006 0.000 0.311 384 V C -1.494 174.460 176.094 -0.234 0.000 1.104 384 V CA -0.175 62.034 62.300 -0.152 0.000 0.954 384 V CB 2.510 34.199 31.823 -0.224 0.000 1.022 384 V HN 0.884 nan 8.190 nan 0.000 0.427 385 T N 5.603 120.002 114.554 -0.257 0.000 2.841 385 T HA 0.626 4.979 4.350 0.006 0.000 0.285 385 T C -1.571 172.988 174.700 -0.235 0.000 0.991 385 T CA -0.066 61.910 62.100 -0.206 0.000 0.966 385 T CB 0.963 69.787 68.868 -0.074 0.000 0.962 385 T HN 0.491 nan 8.240 nan 0.000 0.438 386 Y N 1.523 121.842 120.300 0.032 0.000 2.341 386 Y HA 0.603 5.158 4.550 0.007 0.000 0.337 386 Y C 0.858 176.794 175.900 0.059 0.000 1.014 386 Y CA -0.817 57.306 58.100 0.039 0.000 1.111 386 Y CB 1.655 40.097 38.460 -0.030 0.000 1.194 386 Y HN 0.510 nan 8.280 nan 0.000 0.462 387 T N 3.537 118.237 114.554 0.242 0.000 2.893 387 T HA 0.286 4.640 4.350 0.006 0.000 0.293 387 T C -0.638 174.169 174.700 0.178 0.000 1.027 387 T CA -1.167 61.032 62.100 0.164 0.000 0.988 387 T CB 0.960 69.885 68.868 0.095 0.000 1.043 387 T HN 0.641 nan 8.240 nan 0.000 0.461 388 N N 1.561 120.382 118.700 0.201 0.000 2.738 388 N HA -0.129 4.615 4.740 0.006 0.000 0.249 388 N C -0.442 175.205 175.510 0.228 0.000 1.047 388 N CA 0.246 53.455 53.050 0.264 0.000 0.707 388 N CB -1.344 37.196 38.487 0.089 0.000 0.937 388 N HN 0.614 nan 8.380 nan 0.000 0.545 389 L N 0.502 121.863 121.223 0.229 0.000 2.559 389 L HA 0.064 4.408 4.340 0.006 0.000 0.274 389 L C 1.281 178.254 176.870 0.172 0.000 1.205 389 L CA 0.597 55.539 54.840 0.171 0.000 0.907 389 L CB 0.152 42.377 42.059 0.277 0.000 1.153 389 L HN 0.286 nan 8.230 nan 0.000 0.490 390 R N 3.619 124.110 120.500 -0.014 0.000 2.594 390 R HA 0.642 4.986 4.340 0.006 0.000 0.265 390 R C -2.027 174.298 176.300 0.041 0.000 1.070 390 R CA -1.069 55.031 56.100 -0.000 0.000 0.909 390 R CB 1.239 31.542 30.300 0.004 0.000 1.243 390 R HN 0.649 nan 8.270 nan 0.000 0.455 391 W N 0.657 121.900 121.300 -0.095 0.000 3.167 391 W HA 0.819 5.485 4.660 0.011 0.000 0.324 391 W C -0.608 175.949 176.519 0.062 0.000 1.230 391 W CA -0.369 56.979 57.345 0.005 0.000 1.184 391 W CB 1.276 30.818 29.460 0.137 0.000 1.414 391 W HN 1.057 nan 8.180 nan 0.000 0.551 392 G N 0.191 109.197 108.800 0.342 0.000 2.491 392 G HA2 0.113 4.077 3.960 0.006 0.000 0.183 392 G HA3 0.113 4.077 3.960 0.006 0.000 0.183 392 G C -1.276 173.893 174.900 0.450 0.000 1.221 392 G CA -1.075 44.177 45.100 0.253 0.000 0.996 392 G HN 0.710 nan 8.290 nan 0.000 0.474 393 E N 0.700 121.113 120.200 0.353 0.000 2.413 393 E HA 0.226 4.579 4.350 0.006 0.000 0.263 393 E C 0.388 177.130 176.600 0.236 0.000 1.015 393 E CA -0.308 56.291 56.400 0.331 0.000 0.916 393 E CB 0.830 30.650 29.700 0.200 0.000 0.947 393 E HN 0.269 nan 8.360 nan 0.000 0.440 394 I N 2.424 123.109 120.570 0.190 0.000 2.821 394 I HA -0.134 4.040 4.170 0.006 0.000 0.294 394 I C 1.610 177.820 176.117 0.155 0.000 1.210 394 I CA 1.402 62.813 61.300 0.185 0.000 1.430 394 I CB -0.533 37.541 38.000 0.123 0.000 1.356 394 I HN 0.975 nan 8.210 nan 0.000 0.563 395 G N 4.754 113.685 108.800 0.218 0.000 2.199 395 G HA2 -0.312 3.652 3.960 0.006 0.000 0.254 395 G HA3 -0.312 3.652 3.960 0.006 0.000 0.254 395 G C 0.905 175.668 174.900 -0.228 0.000 0.982 395 G CA 0.671 45.805 45.100 0.056 0.000 0.632 395 G HN 0.729 nan 8.290 nan 0.000 0.529 396 S N -0.298 115.358 115.700 -0.073 0.000 2.517 396 S HA 0.148 4.622 4.470 0.006 0.000 0.214 396 S C 2.062 176.592 174.600 -0.116 0.000 0.991 396 S CA 1.583 59.720 58.200 -0.105 0.000 0.906 396 S CB -0.086 63.107 63.200 -0.010 0.000 0.789 396 S HN 1.275 nan 8.310 nan 0.000 0.513 397 T N -1.016 113.518 114.554 -0.033 0.000 3.100 397 T HA 0.269 4.622 4.350 0.006 0.000 0.253 397 T C 0.470 175.195 174.700 0.041 0.000 1.118 397 T CA -0.078 62.035 62.100 0.021 0.000 1.058 397 T CB -0.626 68.306 68.868 0.108 0.000 0.953 397 T HN 0.691 nan 8.240 nan 0.000 0.515 398 Y N -1.138 119.161 120.300 -0.002 0.000 2.857 398 Y HA 0.872 5.426 4.550 0.006 0.000 0.318 398 Y C -0.199 175.713 175.900 0.021 0.000 1.313 398 Y CA -1.084 57.019 58.100 0.004 0.000 1.117 398 Y CB 0.443 38.931 38.460 0.047 0.000 1.344 398 Y HN 0.287 nan 8.280 nan 0.000 0.525 399 Q N 0.000 119.913 119.800 0.188 0.000 2.315 399 Q HA 0.000 4.344 4.340 0.006 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