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 2a39_1_B DATA FIRST_RESID 2 DATA SEQUENCE KPGETKEVHP QLTTFRcTKR GGcKPATNFI VLDSLSHPIH RAEGLGPGGc DATA SEQUENCE GDWGNPPPKD VcPDVEScAK NcIMEGIPDY SQYGVTTNGT SLRLQHILPD DATA SEQUENCE GRVPSPRVYL LDKTKRRYEM LHLTGFEFTF DVDATKLPcG MNSALYLSEM DATA SEQUENCE HPTGAKSKYN PGGAYYGTGY cDAQcFVTPF INGLGNIEGK GSccNEMDIW 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 GEIGSTY 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 0.000 176.433 176.600 -0.278 0.000 0.988 2 K CA 0.000 56.171 56.287 -0.193 0.000 0.838 2 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 3 P HA 0.048 nan 4.420 nan 0.000 0.265 3 P C -0.093 177.088 177.300 -0.198 0.000 1.193 3 P CA 0.087 62.916 63.100 -0.452 0.000 0.765 3 P CB 0.971 32.370 31.700 -0.501 0.000 0.823 4 G N 2.393 111.125 108.800 -0.113 0.000 2.504 4 G HA2 0.122 4.082 3.960 0.000 0.000 0.257 4 G HA3 0.122 4.082 3.960 0.000 0.000 0.257 4 G C 0.426 175.354 174.900 0.047 0.000 1.451 4 G CA -0.264 44.836 45.100 0.000 0.000 1.059 4 G HN 0.406 nan 8.290 nan 0.000 0.550 5 E N -0.716 119.530 120.200 0.077 0.000 2.250 5 E HA 0.118 4.468 4.350 0.000 0.000 0.192 5 E C 1.139 177.797 176.600 0.096 0.000 0.986 5 E CA 0.303 56.748 56.400 0.075 0.000 0.849 5 E CB -0.582 29.155 29.700 0.061 0.000 0.797 5 E HN 0.274 nan 8.360 nan 0.000 0.482 6 T N 2.803 117.425 114.554 0.114 0.000 2.928 6 T HA 0.084 4.434 4.350 0.000 0.000 0.305 6 T C 0.266 175.048 174.700 0.138 0.000 1.035 6 T CA -0.233 61.935 62.100 0.113 0.000 1.145 6 T CB 0.365 69.304 68.868 0.119 0.000 0.963 6 T HN 0.217 nan 8.240 nan 0.000 0.545 7 K N 1.679 122.144 120.400 0.109 0.000 2.237 7 K HA 0.378 4.698 4.320 0.000 0.000 0.270 7 K C -0.192 176.459 176.600 0.084 0.000 1.015 7 K CA -0.752 55.599 56.287 0.108 0.000 0.949 7 K CB 0.804 33.347 32.500 0.071 0.000 0.976 7 K HN 0.413 nan 8.250 nan 0.000 0.472 8 E N 2.468 122.694 120.200 0.044 0.000 2.167 8 E HA 0.164 4.514 4.350 0.000 0.000 0.284 8 E C -1.484 174.958 176.600 -0.263 0.000 1.016 8 E CA -0.693 55.625 56.400 -0.136 0.000 0.817 8 E CB 1.218 30.675 29.700 -0.405 0.000 1.080 8 E HN 0.456 nan 8.360 nan 0.000 0.397 9 V N 6.080 125.867 119.914 -0.212 0.000 2.304 9 V HA 0.229 4.349 4.120 0.000 0.000 0.278 9 V C -0.724 175.124 176.094 -0.409 0.000 1.018 9 V CA -0.785 61.383 62.300 -0.219 0.000 0.814 9 V CB 0.548 32.333 31.823 -0.062 0.000 1.021 9 V HN 0.735 nan 8.190 nan 0.000 0.440 10 H N 5.075 123.930 119.070 -0.359 0.000 2.722 10 H HA 0.344 4.900 4.556 0.000 0.000 0.328 10 H C -2.308 172.859 175.328 -0.268 0.000 1.067 10 H CA -1.523 54.227 56.048 -0.497 0.000 1.447 10 H CB 0.526 30.077 29.762 -0.352 0.000 1.469 10 H HN 0.433 nan 8.280 nan 0.000 0.544 11 P HA -0.022 nan 4.420 nan 0.000 0.268 11 P C -0.440 176.861 177.300 0.002 0.000 1.204 11 P CA -0.139 62.892 63.100 -0.114 0.000 0.768 11 P CB 0.638 32.254 31.700 -0.141 0.000 0.842 12 Q N 1.865 121.629 119.800 -0.059 0.000 2.227 12 Q HA 0.605 4.945 4.340 0.000 0.000 0.245 12 Q C -1.438 174.404 176.000 -0.263 0.000 0.926 12 Q CA -0.730 54.875 55.803 -0.329 0.000 0.895 12 Q CB 0.737 29.277 28.738 -0.330 0.000 1.230 12 Q HN 0.296 nan 8.270 nan 0.000 0.450 13 L N 1.965 122.983 121.223 -0.341 0.000 2.505 13 L HA 0.415 4.755 4.340 0.000 0.000 0.266 13 L C -1.265 175.441 176.870 -0.272 0.000 0.954 13 L CA -0.029 54.682 54.840 -0.216 0.000 0.852 13 L CB 2.485 44.474 42.059 -0.115 0.000 1.282 13 L HN 0.592 nan 8.230 nan 0.000 0.403 14 T N 3.135 117.528 114.554 -0.268 0.000 2.780 14 T HA 0.609 4.959 4.350 0.000 0.000 0.294 14 T C 0.144 174.527 174.700 -0.529 0.000 0.949 14 T CA 0.083 61.952 62.100 -0.384 0.000 1.074 14 T CB 0.684 69.336 68.868 -0.360 0.000 0.910 14 T HN 0.799 nan 8.240 nan 0.000 0.501 15 T N 0.217 114.381 114.554 -0.649 0.000 2.858 15 T HA 0.837 5.187 4.350 0.000 0.000 0.285 15 T C -1.067 172.983 174.700 -1.083 0.000 1.052 15 T CA -0.830 60.855 62.100 -0.692 0.000 1.009 15 T CB 1.097 69.792 68.868 -0.288 0.000 1.241 15 T HN 0.288 nan 8.240 nan 0.000 0.542 16 F N -0.354 119.377 119.950 -0.364 0.000 2.588 16 F HA 0.728 5.255 4.527 0.000 0.000 0.314 16 F C 0.183 175.612 175.800 -0.619 0.000 1.069 16 F CA -1.215 56.559 58.000 -0.377 0.000 0.931 16 F CB 2.066 40.922 39.000 -0.238 0.000 1.260 16 F HN 0.315 nan 8.300 nan 0.000 0.465 17 R N 1.372 121.706 120.500 -0.276 0.000 2.439 17 R HA 0.612 4.952 4.340 0.000 0.000 0.310 17 R C -1.654 174.557 176.300 -0.149 0.000 0.955 17 R CA -0.454 55.428 56.100 -0.363 0.000 0.853 17 R CB 1.250 31.355 30.300 -0.325 0.000 1.171 17 R HN 0.658 nan 8.270 nan 0.000 0.449 18 c N 1.479 120.013 118.600 -0.109 0.000 2.456 18 c HA 0.794 5.364 4.570 0.000 0.000 0.325 18 c C 0.574 174.670 174.090 0.010 0.000 1.217 18 c CA -0.574 55.732 56.329 -0.039 0.000 1.687 18 c CB 1.788 44.284 42.510 -0.023 0.000 2.270 18 c HN 0.901 nan 8.230 nan 0.000 0.499 19 T N -1.048 113.511 114.554 0.008 0.000 2.896 19 T HA 0.422 4.772 4.350 0.000 0.000 0.297 19 T C 0.436 175.145 174.700 0.015 0.000 1.108 19 T CA -0.746 61.376 62.100 0.037 0.000 1.004 19 T CB 1.472 70.361 68.868 0.035 0.000 1.159 19 T HN 0.611 nan 8.240 nan 0.000 0.499 20 K N -0.155 120.259 120.400 0.024 0.000 2.147 20 K HA -0.035 4.285 4.320 0.000 0.000 0.205 20 K C 2.281 178.874 176.600 -0.011 0.000 1.049 20 K CA 0.869 57.155 56.287 -0.002 0.000 0.936 20 K CB 0.011 32.513 32.500 0.004 0.000 0.722 20 K HN 0.402 nan 8.250 nan 0.000 0.446 21 R N -0.529 119.970 120.500 -0.001 0.000 2.062 21 R HA -0.009 4.331 4.340 0.000 0.000 0.226 21 R C 2.278 178.570 176.300 -0.013 0.000 1.125 21 R CA 1.344 57.440 56.100 -0.006 0.000 0.966 21 R CB -0.817 29.485 30.300 0.002 0.000 0.861 21 R HN 0.247 nan 8.270 nan 0.000 0.433 22 G N 0.020 108.814 108.800 -0.011 0.000 2.813 22 G HA2 0.246 4.206 3.960 0.000 0.000 0.209 22 G HA3 0.246 4.206 3.960 0.000 0.000 0.209 22 G C 0.659 175.541 174.900 -0.030 0.000 1.150 22 G CA 0.524 45.613 45.100 -0.017 0.000 0.785 22 G HN 0.604 nan 8.290 nan 0.000 0.535 23 G N -1.061 107.716 108.800 -0.037 0.000 2.598 23 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 23 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 23 G C -0.073 174.789 174.900 -0.064 0.000 1.302 23 G CA -0.093 44.971 45.100 -0.060 0.000 0.903 23 G HN 0.769 nan 8.290 nan 0.000 0.575 24 c N 1.112 119.651 118.600 -0.100 0.000 2.273 24 c HA 0.671 5.241 4.570 0.000 0.000 0.328 24 c C 0.640 174.703 174.090 -0.046 0.000 1.275 24 c CA -0.630 55.638 56.329 -0.103 0.000 1.704 24 c CB 0.181 42.549 42.510 -0.237 0.000 2.326 24 c HN 0.614 nan 8.230 nan 0.000 0.517 25 K N 4.539 124.960 120.400 0.035 0.000 2.164 25 K HA 0.488 4.808 4.320 0.000 0.000 0.258 25 K C -2.491 174.228 176.600 0.199 0.000 0.951 25 K CA -1.286 55.051 56.287 0.083 0.000 0.844 25 K CB 1.403 33.907 32.500 0.006 0.000 1.099 25 K HN 0.435 nan 8.250 nan 0.000 0.435 26 P HA 0.109 nan 4.420 nan 0.000 0.272 26 P C -1.264 175.937 177.300 -0.166 0.000 1.223 26 P CA -0.280 62.821 63.100 0.001 0.000 0.784 26 P CB 1.088 32.798 31.700 0.018 0.000 0.923 27 A N 1.421 124.049 122.820 -0.321 0.000 2.549 27 A HA 0.601 4.921 4.320 0.000 0.000 0.297 27 A C -0.563 176.867 177.584 -0.256 0.000 1.061 27 A CA -0.491 51.402 52.037 -0.239 0.000 0.690 27 A CB 1.007 19.859 19.000 -0.246 0.000 1.287 27 A HN 0.393 nan 8.150 nan 0.000 0.402 28 T N 2.217 116.662 114.554 -0.182 0.000 2.771 28 T HA 0.516 4.867 4.350 0.000 0.000 0.291 28 T C -0.108 174.465 174.700 -0.212 0.000 0.954 28 T CA 0.174 62.138 62.100 -0.226 0.000 1.045 28 T CB 0.083 68.855 68.868 -0.161 0.000 0.917 28 T HN 0.684 nan 8.240 nan 0.000 0.484 29 N N 1.057 119.557 118.700 -0.332 0.000 2.571 29 N HA 0.737 5.477 4.740 0.000 0.000 0.273 29 N C -1.536 173.705 175.510 -0.449 0.000 1.340 29 N CA -0.702 52.231 53.050 -0.194 0.000 0.789 29 N CB 1.710 40.169 38.487 -0.047 0.000 1.514 29 N HN 0.391 nan 8.380 nan 0.000 0.499 30 F N 0.369 120.279 119.950 -0.067 0.000 2.620 30 F HA 0.590 5.117 4.527 0.000 0.000 0.320 30 F C -0.529 175.225 175.800 -0.077 0.000 1.069 30 F CA -0.844 57.090 58.000 -0.111 0.000 0.953 30 F CB 1.253 40.121 39.000 -0.220 0.000 1.322 30 F HN 0.037 nan 8.300 nan 0.000 0.479 31 I N 2.264 122.899 120.570 0.107 0.000 2.441 31 I HA 0.523 4.693 4.170 0.000 0.000 0.295 31 I C -0.891 175.313 176.117 0.145 0.000 0.994 31 I CA -0.851 60.505 61.300 0.093 0.000 1.144 31 I CB 1.530 39.559 38.000 0.049 0.000 1.314 31 I HN 0.287 nan 8.210 nan 0.000 0.445 32 V N 7.229 127.281 119.914 0.231 0.000 2.709 32 V HA 0.487 4.607 4.120 0.000 0.000 0.308 32 V C -0.455 175.790 176.094 0.251 0.000 1.062 32 V CA -0.605 61.922 62.300 0.379 0.000 0.901 32 V CB 2.476 34.522 31.823 0.371 0.000 1.003 32 V HN 0.578 nan 8.190 nan 0.000 0.425 33 L N 3.977 125.358 121.223 0.263 0.000 2.439 33 L HA 0.316 4.656 4.340 0.000 0.000 0.269 33 L C 0.500 177.410 176.870 0.066 0.000 1.179 33 L CA 0.018 54.821 54.840 -0.060 0.000 0.828 33 L CB 0.647 42.425 42.059 -0.468 0.000 1.106 33 L HN 0.788 nan 8.230 nan 0.000 0.467 34 D N 0.277 120.615 120.400 -0.104 0.000 2.506 34 D HA -0.085 4.555 4.640 0.000 0.000 0.234 34 D C 1.194 177.674 176.300 0.299 0.000 1.143 34 D CA 0.713 54.792 54.000 0.131 0.000 0.871 34 D CB 0.974 41.786 40.800 0.020 0.000 1.190 34 D HN 0.563 nan 8.370 nan 0.000 0.459 35 S N 3.044 118.937 115.700 0.322 0.000 2.383 35 S HA -0.201 4.269 4.470 0.000 0.000 0.229 35 S C 1.965 176.685 174.600 0.199 0.000 1.030 35 S CA 0.737 59.057 58.200 0.200 0.000 1.002 35 S CB -0.470 62.790 63.200 0.100 0.000 0.829 35 S HN 0.608 nan 8.310 nan 0.000 0.467 36 L N 1.319 122.649 121.223 0.178 0.000 2.551 36 L HA 0.128 4.468 4.340 0.000 0.000 0.228 36 L C 1.970 178.915 176.870 0.124 0.000 1.153 36 L CA 0.483 55.414 54.840 0.151 0.000 0.851 36 L CB -0.503 41.674 42.059 0.197 0.000 0.959 36 L HN 0.335 nan 8.230 nan 0.000 0.451 37 S N -2.553 113.204 115.700 0.094 0.000 2.528 37 S HA 0.038 4.508 4.470 0.000 0.000 0.219 37 S C 0.423 174.963 174.600 -0.100 0.000 0.985 37 S CA -0.099 58.093 58.200 -0.014 0.000 0.914 37 S CB -0.153 62.971 63.200 -0.127 0.000 0.776 37 S HN 0.393 nan 8.310 nan 0.000 0.526 38 H N 1.829 120.837 119.070 -0.104 0.000 2.615 38 H HA 0.292 4.848 4.556 0.000 0.000 0.363 38 H C -2.548 172.777 175.328 -0.006 0.000 1.148 38 H CA -1.484 54.501 56.048 -0.105 0.000 1.401 38 H CB -0.168 29.574 29.762 -0.034 0.000 1.461 38 H HN -0.015 nan 8.280 nan 0.000 0.588 39 P HA 0.070 nan 4.420 nan 0.000 0.266 39 P C -0.493 176.902 177.300 0.157 0.000 1.215 39 P CA 0.488 63.685 63.100 0.162 0.000 0.763 39 P CB 0.217 32.022 31.700 0.175 0.000 0.806 40 I N 4.790 125.432 120.570 0.120 0.000 2.389 40 I HA 0.378 4.548 4.170 0.000 0.000 0.288 40 I C 0.451 176.622 176.117 0.090 0.000 0.999 40 I CA -0.675 60.640 61.300 0.025 0.000 1.129 40 I CB 1.248 39.231 38.000 -0.027 0.000 1.288 40 I HN 0.559 nan 8.210 nan 0.000 0.444 41 H N 4.114 123.195 119.070 0.019 0.000 2.941 41 H HA 0.668 5.224 4.556 0.000 0.000 0.344 41 H C -0.907 174.438 175.328 0.028 0.000 1.235 41 H CA -1.280 54.786 56.048 0.030 0.000 1.149 41 H CB 0.898 30.676 29.762 0.026 0.000 1.885 41 H HN 0.316 nan 8.280 nan 0.000 0.558 42 R N 0.474 121.070 120.500 0.159 0.000 2.582 42 R HA 0.543 4.883 4.340 0.000 0.000 0.271 42 R C -0.012 176.366 176.300 0.131 0.000 1.078 42 R CA -0.230 55.922 56.100 0.086 0.000 1.127 42 R CB 0.768 31.117 30.300 0.082 0.000 1.038 42 R HN 0.759 nan 8.270 nan 0.000 0.500 43 A N 1.941 124.788 122.820 0.045 0.000 2.448 43 A HA 0.001 4.321 4.320 0.000 0.000 0.239 43 A C 0.125 177.762 177.584 0.088 0.000 1.080 43 A CA -0.323 51.748 52.037 0.056 0.000 0.779 43 A CB -0.018 18.992 19.000 0.017 0.000 1.026 43 A HN 0.824 nan 8.150 nan 0.000 0.499 44 E N 0.467 120.719 120.200 0.087 0.000 2.414 44 E HA 0.397 4.747 4.350 0.000 0.000 0.263 44 E C 0.852 177.477 176.600 0.042 0.000 1.000 44 E CA -0.000 56.439 56.400 0.065 0.000 0.914 44 E CB 0.246 29.979 29.700 0.053 0.000 0.948 44 E HN 1.718 nan 8.360 nan 0.000 0.444 45 G N 2.815 111.636 108.800 0.035 0.000 2.232 45 G HA2 -0.252 3.708 3.960 0.000 0.000 0.226 45 G HA3 -0.252 3.708 3.960 0.000 0.000 0.226 45 G C 0.097 175.013 174.900 0.026 0.000 0.996 45 G CA 0.055 45.170 45.100 0.025 0.000 0.626 45 G HN 0.450 nan 8.290 nan 0.000 0.509 46 L N 1.294 122.538 121.223 0.035 0.000 2.360 46 L HA 0.674 5.014 4.340 0.000 0.000 0.271 46 L C 1.535 178.426 176.870 0.036 0.000 1.057 46 L CA -0.602 54.257 54.840 0.033 0.000 0.803 46 L CB 1.118 43.199 42.059 0.037 0.000 1.207 46 L HN 0.226 nan 8.230 nan 0.000 0.445 47 G N 1.178 109.996 108.800 0.030 0.000 2.664 47 G HA2 0.258 4.218 3.960 0.000 0.000 0.242 47 G HA3 0.258 4.218 3.960 0.000 0.000 0.242 47 G C -2.337 172.587 174.900 0.039 0.000 1.225 47 G CA -0.650 44.467 45.100 0.028 0.000 0.849 47 G HN 0.411 nan 8.290 nan 0.000 0.581 48 P HA 0.442 nan 4.420 nan 0.000 0.269 48 P C 0.353 177.682 177.300 0.050 0.000 1.215 48 P CA 0.481 63.606 63.100 0.042 0.000 0.780 48 P CB 1.309 33.024 31.700 0.026 0.000 0.898 49 G N -0.131 108.709 108.800 0.068 0.000 2.341 49 G HA2 0.465 4.425 3.960 0.000 0.000 0.293 49 G HA3 0.465 4.425 3.960 0.000 0.000 0.293 49 G C -0.987 173.968 174.900 0.091 0.000 1.298 49 G CA -0.233 44.907 45.100 0.067 0.000 0.868 49 G HN 0.701 nan 8.290 nan 0.000 0.540 50 G N -2.179 106.672 108.800 0.084 0.000 2.887 50 G HA2 0.514 4.474 3.960 0.000 0.000 0.277 50 G HA3 0.514 4.474 3.960 0.000 0.000 0.277 50 G C -0.257 174.702 174.900 0.099 0.000 1.346 50 G CA 0.137 45.297 45.100 0.101 0.000 1.058 50 G HN 1.296 nan 8.290 nan 0.000 0.535 51 c N 0.443 119.123 118.600 0.132 0.000 2.624 51 c HA 0.747 5.317 4.570 0.000 0.000 0.263 51 c C 0.880 175.070 174.090 0.167 0.000 1.587 51 c CA 0.010 56.441 56.329 0.169 0.000 1.718 51 c CB -1.246 41.439 42.510 0.290 0.000 3.050 51 c HN 1.460 nan 8.230 nan 0.000 0.517 52 G N 1.576 110.441 108.800 0.109 0.000 2.629 52 G HA2 0.021 3.981 3.960 0.000 0.000 0.686 52 G HA3 0.021 3.981 3.960 0.000 0.000 0.686 52 G C -1.619 173.350 174.900 0.116 0.000 1.232 52 G CA -0.807 44.340 45.100 0.079 0.000 0.803 52 G HN 0.236 nan 8.290 nan 0.000 0.638 53 D N -0.678 119.780 120.400 0.097 0.000 2.299 53 D HA 0.459 5.099 4.640 0.000 0.000 0.243 53 D C 0.269 176.658 176.300 0.149 0.000 0.982 53 D CA -0.286 53.798 54.000 0.140 0.000 0.924 53 D CB 1.226 42.104 40.800 0.131 0.000 1.238 53 D HN 0.602 nan 8.370 nan 0.000 0.484 54 W N 1.037 122.354 121.300 0.028 0.000 2.480 54 W HA 0.226 4.886 4.660 0.000 0.000 0.337 54 W C 1.384 177.897 176.519 -0.010 0.000 1.201 54 W CA 2.011 59.358 57.345 0.004 0.000 1.309 54 W CB 0.125 29.564 29.460 -0.034 0.000 1.168 54 W HN 0.671 nan 8.180 nan 0.000 0.566 55 G N 2.925 111.210 108.800 -0.858 0.000 2.194 55 G HA2 -0.263 3.697 3.960 0.000 0.000 0.236 55 G HA3 -0.263 3.697 3.960 0.000 0.000 0.236 55 G C -0.165 174.542 174.900 -0.321 0.000 0.987 55 G CA 0.049 44.717 45.100 -0.720 0.000 0.635 55 G HN 0.622 nan 8.290 nan 0.000 0.520 56 N N 0.421 118.993 118.700 -0.213 0.000 2.455 56 N HA 0.565 5.305 4.740 0.000 0.000 0.278 56 N C -3.238 172.193 175.510 -0.131 0.000 1.291 56 N CA -1.295 51.676 53.050 -0.132 0.000 0.780 56 N CB 2.394 40.840 38.487 -0.070 0.000 1.520 56 N HN 0.008 nan 8.380 nan 0.000 0.486 57 P HA 0.233 nan 4.420 nan 0.000 0.272 57 P C -2.462 174.752 177.300 -0.144 0.000 1.230 57 P CA -0.768 62.245 63.100 -0.144 0.000 0.788 57 P CB -0.524 31.102 31.700 -0.123 0.000 0.949 58 P HA 0.204 nan 4.420 nan 0.000 0.272 58 P C -2.430 174.800 177.300 -0.116 0.000 1.240 58 P CA -1.721 61.262 63.100 -0.194 0.000 0.791 58 P CB -1.269 30.203 31.700 -0.379 0.000 0.978 59 P HA 0.145 nan 4.420 nan 0.000 0.267 59 P C 0.561 177.832 177.300 -0.049 0.000 1.205 59 P CA 0.083 63.159 63.100 -0.040 0.000 0.765 59 P CB 0.543 32.237 31.700 -0.010 0.000 0.828 60 K N 1.614 121.988 120.400 -0.044 0.000 2.209 60 K HA -0.167 4.153 4.320 0.000 0.000 0.204 60 K C 1.388 177.969 176.600 -0.033 0.000 1.048 60 K CA 1.788 58.049 56.287 -0.043 0.000 0.940 60 K CB -0.107 32.371 32.500 -0.037 0.000 0.729 60 K HN 0.577 nan 8.250 nan 0.000 0.451 61 D N 0.009 120.396 120.400 -0.022 0.000 2.103 61 D HA -0.137 4.503 4.640 0.000 0.000 0.199 61 D C 1.747 178.038 176.300 -0.015 0.000 0.978 61 D CA 1.515 55.506 54.000 -0.014 0.000 0.829 61 D CB -0.614 40.183 40.800 -0.005 0.000 0.981 61 D HN 0.187 nan 8.370 nan 0.000 0.464 62 V N -2.250 117.658 119.914 -0.011 0.000 3.354 62 V HA 0.244 4.364 4.120 0.000 0.000 0.258 62 V C 0.956 177.037 176.094 -0.021 0.000 1.159 62 V CA -0.175 62.121 62.300 -0.007 0.000 1.125 62 V CB -0.514 31.317 31.823 0.013 0.000 0.774 62 V HN 0.218 nan 8.190 nan 0.000 0.464 63 c N 2.628 121.202 118.600 -0.042 0.000 3.276 63 c HA 0.493 5.064 4.570 0.000 0.000 0.226 63 c C -0.803 173.237 174.090 -0.084 0.000 1.502 63 c CA -0.466 55.820 56.329 -0.073 0.000 1.488 63 c CB 0.391 42.833 42.510 -0.113 0.000 2.014 63 c HN 0.438 nan 8.230 nan 0.000 0.492 64 P HA -0.023 nan 4.420 nan 0.000 0.222 64 P C -0.068 177.184 177.300 -0.079 0.000 1.153 64 P CA 1.590 64.651 63.100 -0.066 0.000 0.798 64 P CB 0.387 32.057 31.700 -0.051 0.000 0.796 65 D N -3.326 117.017 120.400 -0.095 0.000 2.626 65 D HA 0.142 4.782 4.640 0.000 0.000 0.278 65 D C 0.811 177.021 176.300 -0.151 0.000 1.211 65 D CA -0.987 52.944 54.000 -0.114 0.000 0.903 65 D CB 0.525 41.263 40.800 -0.103 0.000 1.408 65 D HN -0.358 nan 8.370 nan 0.000 0.454 66 V N 0.217 120.022 119.914 -0.182 0.000 2.287 66 V HA -0.234 3.886 4.120 0.000 0.000 0.248 66 V C 1.899 177.765 176.094 -0.380 0.000 1.053 66 V CA 2.341 64.498 62.300 -0.238 0.000 1.027 66 V CB -0.914 30.779 31.823 -0.216 0.000 0.646 66 V HN 0.585 nan 8.190 nan 0.000 0.447 67 E N 0.295 120.202 120.200 -0.489 0.000 2.110 67 E HA -0.152 4.198 4.350 0.000 0.000 0.193 67 E C 2.337 178.778 176.600 -0.266 0.000 0.988 67 E CA 1.584 57.628 56.400 -0.594 0.000 0.804 67 E CB -0.423 29.038 29.700 -0.397 0.000 0.745 67 E HN 0.517 nan 8.360 nan 0.000 0.458 68 S N -0.005 115.595 115.700 -0.167 0.000 2.371 68 S HA -0.157 4.313 4.470 0.000 0.000 0.224 68 S C 2.066 176.630 174.600 -0.059 0.000 1.029 68 S CA 0.767 58.914 58.200 -0.087 0.000 0.978 68 S CB -0.551 62.608 63.200 -0.068 0.000 0.833 68 S HN 0.447 nan 8.310 nan 0.000 0.466 69 c N 2.112 120.670 118.600 -0.069 0.000 2.413 69 c HA -0.065 4.505 4.570 0.000 0.000 0.276 69 c C 2.955 177.082 174.090 0.062 0.000 1.248 69 c CA 0.935 57.264 56.329 0.001 0.000 1.742 69 c CB -1.421 41.065 42.510 -0.039 0.000 2.017 69 c HN 0.621 nan 8.230 nan 0.000 0.481 70 A N 0.479 123.300 122.820 0.003 0.000 2.125 70 A HA -0.157 4.163 4.320 0.000 0.000 0.219 70 A C 2.128 179.730 177.584 0.029 0.000 1.156 70 A CA 1.906 53.971 52.037 0.046 0.000 0.671 70 A CB -0.475 18.569 19.000 0.074 0.000 0.794 70 A HN 0.900 nan 8.150 nan 0.000 0.459 71 K N -2.366 118.039 120.400 0.007 0.000 2.370 71 K HA 0.160 4.480 4.320 0.000 0.000 0.194 71 K C 0.747 177.343 176.600 -0.008 0.000 1.070 71 K CA 0.472 56.762 56.287 0.004 0.000 0.998 71 K CB -0.035 32.472 32.500 0.011 0.000 0.911 71 K HN 0.119 nan 8.250 nan 0.000 0.533 72 N N 0.623 119.323 118.700 -0.002 0.000 2.446 72 N HA 0.037 4.777 4.740 0.000 0.000 0.179 72 N C -0.455 175.049 175.510 -0.010 0.000 1.054 72 N CA 0.252 53.303 53.050 0.000 0.000 0.905 72 N CB 0.147 38.640 38.487 0.009 0.000 0.973 72 N HN 0.159 nan 8.380 nan 0.000 0.448 73 c N 2.202 120.796 118.600 -0.009 0.000 2.298 73 c HA 0.515 5.085 4.570 0.000 0.000 0.323 73 c C -0.182 173.796 174.090 -0.187 0.000 1.284 73 c CA -1.066 55.236 56.329 -0.045 0.000 1.577 73 c CB 0.078 42.669 42.510 0.135 0.000 2.249 73 c HN 0.141 nan 8.230 nan 0.000 0.497 74 I N 4.235 124.598 120.570 -0.345 0.000 2.441 74 I HA 0.459 4.629 4.170 0.000 0.000 0.295 74 I C -0.049 175.805 176.117 -0.438 0.000 0.994 74 I CA -0.586 60.451 61.300 -0.439 0.000 1.144 74 I CB 1.507 39.133 38.000 -0.622 0.000 1.314 74 I HN 0.712 nan 8.210 nan 0.000 0.445 75 M N 5.726 125.134 119.600 -0.319 0.000 2.125 75 M HA 0.382 4.862 4.480 0.000 0.000 0.321 75 M C -0.553 175.684 176.300 -0.105 0.000 0.983 75 M CA -0.361 54.804 55.300 -0.224 0.000 0.934 75 M CB 1.207 33.607 32.600 -0.333 0.000 1.542 75 M HN 0.415 nan 8.290 nan 0.000 0.424 76 E N 2.941 123.186 120.200 0.076 0.000 2.349 76 E HA 0.394 4.744 4.350 0.000 0.000 0.265 76 E C 0.209 176.987 176.600 0.297 0.000 1.064 76 E CA -0.125 56.377 56.400 0.171 0.000 0.886 76 E CB 1.257 31.082 29.700 0.207 0.000 1.036 76 E HN 0.910 nan 8.360 nan 0.000 0.413 77 G N 0.891 109.900 108.800 0.348 0.000 2.594 77 G HA2 0.359 4.319 3.960 0.000 0.000 0.243 77 G HA3 0.359 4.319 3.960 0.000 0.000 0.243 77 G C -0.174 174.857 174.900 0.217 0.000 1.229 77 G CA -0.455 44.871 45.100 0.377 0.000 0.843 77 G HN 0.383 nan 8.290 nan 0.000 0.578 78 I N 2.367 123.016 120.570 0.132 0.000 2.354 78 I HA 0.246 4.416 4.170 0.000 0.000 0.286 78 I C -1.565 174.613 176.117 0.101 0.000 1.007 78 I CA -2.045 59.259 61.300 0.007 0.000 1.167 78 I CB 3.048 40.818 38.000 -0.385 0.000 1.320 78 I HN 0.342 nan 8.210 nan 0.000 0.458 79 P HA 0.026 nan 4.420 nan 0.000 0.235 79 P C -0.119 177.252 177.300 0.118 0.000 1.177 79 P CA 0.804 63.958 63.100 0.090 0.000 0.785 79 P CB 0.339 32.081 31.700 0.070 0.000 0.885 80 D N -1.280 119.215 120.400 0.157 0.000 2.402 80 D HA 0.110 4.750 4.640 0.000 0.000 0.252 80 D C 0.110 176.559 176.300 0.248 0.000 1.294 80 D CA -0.830 53.272 54.000 0.169 0.000 0.948 80 D CB 0.300 41.159 40.800 0.098 0.000 1.202 80 D HN -0.250 nan 8.370 nan 0.000 0.561 81 Y N 1.608 121.937 120.300 0.048 0.000 2.421 81 Y HA -0.139 4.412 4.550 0.000 0.000 0.292 81 Y C 2.555 178.521 175.900 0.109 0.000 1.136 81 Y CA 1.461 59.608 58.100 0.077 0.000 1.255 81 Y CB -0.099 38.367 38.460 0.009 0.000 0.991 81 Y HN 0.476 nan 8.280 nan 0.000 0.552 82 S N -0.758 115.052 115.700 0.182 0.000 2.442 82 S HA -0.192 4.278 4.470 0.000 0.000 0.236 82 S C 1.633 176.242 174.600 0.015 0.000 1.007 82 S CA 0.909 59.160 58.200 0.084 0.000 0.965 82 S CB -0.259 62.970 63.200 0.047 0.000 0.773 82 S HN 0.424 nan 8.310 nan 0.000 0.504 83 Q N -0.120 119.676 119.800 -0.007 0.000 2.436 83 Q HA 0.043 4.383 4.340 0.000 0.000 0.209 83 Q C 0.374 176.115 176.000 -0.432 0.000 0.965 83 Q CA 0.920 56.610 55.803 -0.190 0.000 0.910 83 Q CB -0.393 28.204 28.738 -0.235 0.000 0.980 83 Q HN 0.849 nan 8.270 nan 0.000 0.491 84 Y N -0.679 119.542 120.300 -0.131 0.000 2.584 84 Y HA 0.327 4.877 4.550 0.000 0.000 0.254 84 Y C 1.296 177.130 175.900 -0.111 0.000 1.177 84 Y CA 0.110 58.112 58.100 -0.163 0.000 1.216 84 Y CB 0.740 39.028 38.460 -0.286 0.000 1.172 84 Y HN 0.181 nan 8.280 nan 0.000 0.529 85 G N 0.583 109.388 108.800 0.009 0.000 2.160 85 G HA2 -0.243 3.717 3.960 0.000 0.000 0.251 85 G HA3 -0.243 3.717 3.960 0.000 0.000 0.251 85 G C -0.474 174.460 174.900 0.056 0.000 1.008 85 G CA 0.308 45.415 45.100 0.011 0.000 0.724 85 G HN 0.143 nan 8.290 nan 0.000 0.514 86 V N 1.351 121.326 119.914 0.102 0.000 2.407 86 V HA 0.828 4.948 4.120 0.000 0.000 0.291 86 V C 0.378 176.560 176.094 0.146 0.000 1.018 86 V CA 0.200 62.585 62.300 0.142 0.000 0.842 86 V CB 1.683 33.646 31.823 0.232 0.000 0.996 86 V HN 0.908 nan 8.190 nan 0.000 0.426 87 T N 0.481 115.091 114.554 0.094 0.000 2.900 87 T HA 0.822 5.172 4.350 0.000 0.000 0.303 87 T C -0.420 174.309 174.700 0.048 0.000 1.142 87 T CA -0.649 61.492 62.100 0.068 0.000 1.007 87 T CB 2.194 71.087 68.868 0.042 0.000 1.156 87 T HN 0.734 nan 8.240 nan 0.000 0.490 88 T N -0.656 113.914 114.554 0.027 0.000 2.906 88 T HA 0.741 5.091 4.350 0.000 0.000 0.295 88 T C -1.052 173.649 174.700 0.002 0.000 1.061 88 T CA -0.840 61.267 62.100 0.012 0.000 1.000 88 T CB 1.721 70.582 68.868 -0.010 0.000 1.103 88 T HN 0.782 nan 8.240 nan 0.000 0.486 89 N N 0.414 119.115 118.700 0.001 0.000 2.581 89 N HA 0.526 5.266 4.740 0.000 0.000 0.279 89 N C 0.847 176.355 175.510 -0.003 0.000 1.124 89 N CA 0.862 53.911 53.050 -0.002 0.000 0.833 89 N CB 0.990 39.480 38.487 0.005 0.000 1.338 89 N HN 1.278 nan 8.380 nan 0.000 0.533 90 G N 2.483 111.272 108.800 -0.018 0.000 2.846 90 G HA2 -0.398 3.562 3.960 0.000 0.000 0.317 90 G HA3 -0.398 3.562 3.960 0.000 0.000 0.317 90 G C 0.761 175.642 174.900 -0.032 0.000 1.210 90 G CA 1.216 46.304 45.100 -0.020 0.000 0.972 90 G HN 1.131 nan 8.290 nan 0.000 0.567 91 T N -2.077 112.482 114.554 0.008 0.000 3.085 91 T HA 0.642 4.992 4.350 0.000 0.000 0.264 91 T C 0.557 175.285 174.700 0.047 0.000 1.019 91 T CA 1.048 63.157 62.100 0.015 0.000 0.910 91 T CB 0.629 69.567 68.868 0.116 0.000 1.059 91 T HN 0.687 nan 8.240 nan 0.000 0.542 92 S N 1.664 117.389 115.700 0.041 0.000 2.475 92 S HA 0.727 5.197 4.470 0.000 0.000 0.298 92 S C -1.054 173.578 174.600 0.054 0.000 1.119 92 S CA -0.774 57.461 58.200 0.058 0.000 1.085 92 S CB 1.545 64.771 63.200 0.043 0.000 1.028 92 S HN 0.466 nan 8.310 nan 0.000 0.489 93 L N 4.162 125.437 121.223 0.086 0.000 2.319 93 L HA 0.585 4.925 4.340 0.000 0.000 0.281 93 L C -0.327 176.581 176.870 0.063 0.000 1.005 93 L CA -0.344 54.551 54.840 0.091 0.000 0.828 93 L CB 1.074 43.222 42.059 0.148 0.000 1.227 93 L HN 0.634 nan 8.230 nan 0.000 0.415 94 R N 5.658 126.181 120.500 0.038 0.000 2.294 94 R HA 0.635 4.975 4.340 0.000 0.000 0.319 94 R C -1.685 174.630 176.300 0.025 0.000 0.984 94 R CA -0.602 55.502 56.100 0.006 0.000 0.861 94 R CB 0.807 31.111 30.300 0.006 0.000 1.104 94 R HN 0.791 nan 8.270 nan 0.000 0.451 95 L N 4.920 126.143 121.223 0.001 0.000 2.298 95 L HA 0.379 4.719 4.340 0.000 0.000 0.284 95 L C -0.370 176.520 176.870 0.034 0.000 1.013 95 L CA -0.651 54.212 54.840 0.038 0.000 0.824 95 L CB 1.940 44.039 42.059 0.067 0.000 1.221 95 L HN 0.559 nan 8.230 nan 0.000 0.418 96 Q N 1.954 121.778 119.800 0.039 0.000 2.290 96 Q HA 0.178 4.518 4.340 0.000 0.000 0.259 96 Q C 0.547 176.579 176.000 0.053 0.000 0.941 96 Q CA -0.399 55.430 55.803 0.043 0.000 0.912 96 Q CB 2.212 30.959 28.738 0.015 0.000 1.244 96 Q HN 0.519 nan 8.270 nan 0.000 0.441 97 H N 3.277 122.316 119.070 -0.053 0.000 2.403 97 H HA 0.132 4.688 4.556 0.000 0.000 0.298 97 H C -0.158 175.071 175.328 -0.164 0.000 1.059 97 H CA 0.795 56.759 56.048 -0.139 0.000 1.363 97 H CB 0.621 30.256 29.762 -0.211 0.000 1.410 97 H HN 0.488 nan 8.280 nan 0.000 0.528 98 I N 2.088 122.590 120.570 -0.114 0.000 2.498 98 I HA 0.184 4.354 4.170 0.000 0.000 0.290 98 I C -0.556 175.614 176.117 0.089 0.000 1.032 98 I CA -0.600 60.649 61.300 -0.085 0.000 1.073 98 I CB 2.670 40.670 38.000 0.001 0.000 1.251 98 I HN 0.017 nan 8.210 nan 0.000 0.426 99 L N 6.677 127.914 121.223 0.022 0.000 2.439 99 L HA 0.359 4.700 4.340 0.000 0.000 0.259 99 L C -1.390 175.472 176.870 -0.014 0.000 1.129 99 L CA -1.503 53.322 54.840 -0.026 0.000 0.803 99 L CB 0.537 42.549 42.059 -0.080 0.000 1.161 99 L HN 0.349 nan 8.230 nan 0.000 0.462 100 P HA -0.161 nan 4.420 nan 0.000 0.219 100 P C 0.408 177.665 177.300 -0.072 0.000 1.146 100 P CA 1.046 63.911 63.100 -0.392 0.000 0.808 100 P CB -0.081 31.376 31.700 -0.404 0.000 0.779 101 D N -2.130 118.246 120.400 -0.040 0.000 2.328 101 D HA 0.133 4.773 4.640 0.000 0.000 0.226 101 D C 1.444 177.765 176.300 0.035 0.000 1.066 101 D CA 0.450 54.447 54.000 -0.003 0.000 0.861 101 D CB -0.810 39.969 40.800 -0.035 0.000 0.912 101 D HN 0.242 nan 8.370 nan 0.000 0.521 102 G N 0.042 108.897 108.800 0.090 0.000 2.234 102 G HA2 -0.311 3.649 3.960 0.000 0.000 0.235 102 G HA3 -0.311 3.649 3.960 0.000 0.000 0.235 102 G C 0.447 175.354 174.900 0.013 0.000 0.997 102 G CA -0.167 44.978 45.100 0.076 0.000 0.623 102 G HN 0.444 nan 8.290 nan 0.000 0.514 103 R N -0.140 120.341 120.500 -0.030 0.000 2.694 103 R HA 0.429 4.769 4.340 0.000 0.000 0.268 103 R C 0.010 176.234 176.300 -0.127 0.000 1.061 103 R CA 0.365 56.416 56.100 -0.083 0.000 1.133 103 R CB 0.991 31.218 30.300 -0.122 0.000 1.020 103 R HN 0.139 nan 8.270 nan 0.000 0.475 104 V N 4.809 124.617 119.914 -0.178 0.000 2.260 104 V HA 0.132 4.252 4.120 0.000 0.000 0.263 104 V C -1.463 174.446 176.094 -0.308 0.000 1.036 104 V CA -0.982 61.116 62.300 -0.338 0.000 0.874 104 V CB 0.951 32.559 31.823 -0.358 0.000 1.116 104 V HN 0.816 nan 8.190 nan 0.000 0.454 105 P HA -0.039 nan 4.420 nan 0.000 0.222 105 P C 0.833 178.061 177.300 -0.120 0.000 1.153 105 P CA 0.634 63.646 63.100 -0.147 0.000 0.798 105 P CB 0.309 31.944 31.700 -0.109 0.000 0.796 106 S N 0.709 116.297 115.700 -0.188 0.000 3.405 106 S HA -0.075 4.395 4.470 0.000 0.000 0.373 106 S C -1.996 172.634 174.600 0.049 0.000 0.939 106 S CA -0.191 58.015 58.200 0.010 0.000 1.295 106 S CB -1.177 62.009 63.200 -0.024 0.000 0.919 106 S HN 0.243 nan 8.310 nan 0.000 0.535 107 P HA 0.274 nan 4.420 nan 0.000 0.275 107 P C -0.315 176.991 177.300 0.011 0.000 1.228 107 P CA -0.210 62.897 63.100 0.012 0.000 0.786 107 P CB 0.613 32.327 31.700 0.023 0.000 0.927 108 R N 2.142 122.591 120.500 -0.085 0.000 2.476 108 R HA 0.538 4.878 4.340 0.000 0.000 0.305 108 R C -0.816 175.278 176.300 -0.343 0.000 0.965 108 R CA -0.745 55.262 56.100 -0.154 0.000 0.867 108 R CB 1.181 31.359 30.300 -0.203 0.000 1.176 108 R HN 0.407 nan 8.270 nan 0.000 0.447 109 V N 1.158 120.865 119.914 -0.345 0.000 3.001 109 V HA 0.710 4.830 4.120 0.000 0.000 0.314 109 V C -1.528 174.246 176.094 -0.533 0.000 1.099 109 V CA -0.887 61.159 62.300 -0.424 0.000 0.989 109 V CB 1.776 33.550 31.823 -0.081 0.000 1.040 109 V HN 0.663 nan 8.190 nan 0.000 0.434 110 Y N 1.678 122.015 120.300 0.062 0.000 2.562 110 Y HA 0.780 5.330 4.550 0.000 0.000 0.343 110 Y C -0.375 175.577 175.900 0.086 0.000 1.025 110 Y CA -1.547 56.556 58.100 0.006 0.000 1.082 110 Y CB 1.746 40.163 38.460 -0.071 0.000 1.264 110 Y HN 0.722 nan 8.280 nan 0.000 0.478 111 L N 2.988 124.341 121.223 0.217 0.000 2.260 111 L HA 0.478 4.818 4.340 0.000 0.000 0.289 111 L C -0.959 176.072 176.870 0.267 0.000 1.057 111 L CA -0.032 54.920 54.840 0.186 0.000 0.811 111 L CB 0.042 42.175 42.059 0.124 0.000 1.184 111 L HN 0.572 nan 8.230 nan 0.000 0.429 112 L N 3.551 124.907 121.223 0.222 0.000 2.399 112 L HA 0.379 4.719 4.340 0.000 0.000 0.265 112 L C 0.124 177.086 176.870 0.153 0.000 1.089 112 L CA -0.932 54.008 54.840 0.167 0.000 0.802 112 L CB 1.215 43.272 42.059 -0.002 0.000 1.180 112 L HN 0.684 nan 8.230 nan 0.000 0.454 113 D N 0.634 121.104 120.400 0.117 0.000 2.398 113 D HA -0.006 4.634 4.640 0.000 0.000 0.264 113 D C 0.717 177.120 176.300 0.171 0.000 1.263 113 D CA -0.319 53.756 54.000 0.126 0.000 1.037 113 D CB 0.537 41.394 40.800 0.096 0.000 1.101 113 D HN 0.338 nan 8.370 nan 0.000 0.551 114 K N -1.594 118.902 120.400 0.159 0.000 2.209 114 K HA -0.132 4.188 4.320 0.000 0.000 0.204 114 K C 1.741 178.439 176.600 0.164 0.000 1.048 114 K CA 1.612 58.035 56.287 0.226 0.000 0.940 114 K CB -0.296 32.277 32.500 0.121 0.000 0.729 114 K HN 0.672 nan 8.250 nan 0.000 0.451 115 T N -2.310 112.279 114.554 0.058 0.000 3.067 115 T HA 0.045 4.395 4.350 0.000 0.000 0.261 115 T C 0.566 175.212 174.700 -0.089 0.000 1.110 115 T CA 0.595 62.688 62.100 -0.011 0.000 1.113 115 T CB -0.063 68.803 68.868 -0.004 0.000 0.917 115 T HN 0.267 nan 8.240 nan 0.000 0.499 116 K N -0.840 119.476 120.400 -0.140 0.000 3.500 116 K HA -0.173 4.147 4.320 0.000 0.000 0.313 116 K C 0.962 177.499 176.600 -0.105 0.000 1.338 116 K CA 1.000 57.114 56.287 -0.288 0.000 0.963 116 K CB -1.072 31.130 32.500 -0.496 0.000 1.267 116 K HN 0.266 nan 8.250 nan 0.000 0.448 117 R N 0.654 121.125 120.500 -0.048 0.000 2.476 117 R HA 0.280 4.620 4.340 0.000 0.000 0.276 117 R C -0.067 176.177 176.300 -0.093 0.000 0.941 117 R CA 0.057 56.145 56.100 -0.020 0.000 1.088 117 R CB 0.738 31.032 30.300 -0.010 0.000 1.216 117 R HN 0.177 nan 8.270 nan 0.000 0.533 118 R N -0.629 119.798 120.500 -0.121 0.000 2.698 118 R HA 0.291 4.631 4.340 0.000 0.000 0.275 118 R C -1.310 174.915 176.300 -0.125 0.000 1.001 118 R CA -0.750 55.271 56.100 -0.132 0.000 0.896 118 R CB 0.837 31.121 30.300 -0.026 0.000 1.218 118 R HN -0.115 nan 8.270 nan 0.000 0.462 119 Y N 1.174 121.495 120.300 0.035 0.000 2.379 119 Y HA 0.068 4.618 4.550 0.000 0.000 0.337 119 Y C 0.561 176.473 175.900 0.020 0.000 1.238 119 Y CA 0.002 58.117 58.100 0.024 0.000 1.405 119 Y CB 0.556 39.010 38.460 -0.009 0.000 1.310 119 Y HN 0.524 nan 8.280 nan 0.000 0.569 120 E N 2.565 122.893 120.200 0.213 0.000 2.351 120 E HA 0.096 4.446 4.350 0.000 0.000 0.266 120 E C -1.109 175.536 176.600 0.074 0.000 1.031 120 E CA -0.146 56.345 56.400 0.152 0.000 0.911 120 E CB 0.180 29.995 29.700 0.192 0.000 0.986 120 E HN 0.280 nan 8.360 nan 0.000 0.446 121 M N 5.514 125.144 119.600 0.049 0.000 2.108 121 M HA 0.254 4.734 4.480 0.000 0.000 0.354 121 M C -0.698 175.500 176.300 -0.171 0.000 1.229 121 M CA -0.473 54.773 55.300 -0.090 0.000 1.081 121 M CB 0.439 32.998 32.600 -0.068 0.000 1.606 121 M HN 0.460 nan 8.290 nan 0.000 0.467 122 L N 4.354 125.373 121.223 -0.339 0.000 2.307 122 L HA 0.403 4.743 4.340 0.000 0.000 0.282 122 L C 0.144 176.729 176.870 -0.475 0.000 1.051 122 L CA -0.388 54.233 54.840 -0.366 0.000 0.804 122 L CB 0.747 42.479 42.059 -0.546 0.000 1.197 122 L HN 0.601 nan 8.230 nan 0.000 0.431 123 H N 5.347 124.337 119.070 -0.134 0.000 2.645 123 H HA 0.259 4.815 4.556 0.000 0.000 0.257 123 H C 0.544 175.861 175.328 -0.018 0.000 1.269 123 H CA -0.267 55.735 56.048 -0.075 0.000 1.409 123 H CB 1.545 31.292 29.762 -0.025 0.000 1.434 123 H HN 0.575 nan 8.280 nan 0.000 0.505 124 L N 0.795 121.998 121.223 -0.033 0.000 2.567 124 L HA 0.061 4.401 4.340 0.000 0.000 0.225 124 L C 0.721 177.689 176.870 0.164 0.000 1.119 124 L CA 0.317 55.178 54.840 0.034 0.000 0.871 124 L CB 0.218 42.023 42.059 -0.423 0.000 1.036 124 L HN 0.279 nan 8.230 nan 0.000 0.459 125 T N 1.019 115.636 114.554 0.105 0.000 2.831 125 T HA 0.242 4.592 4.350 0.000 0.000 0.291 125 T C 1.177 175.954 174.700 0.128 0.000 0.981 125 T CA 1.012 63.188 62.100 0.126 0.000 1.174 125 T CB 0.683 69.600 68.868 0.080 0.000 0.929 125 T HN 0.580 nan 8.240 nan 0.000 0.532 126 G N 2.153 110.984 108.800 0.051 0.000 2.157 126 G HA2 -0.204 3.756 3.960 0.000 0.000 0.248 126 G HA3 -0.204 3.756 3.960 0.000 0.000 0.248 126 G C -0.095 174.515 174.900 -0.483 0.000 0.979 126 G CA -0.328 44.629 45.100 -0.238 0.000 0.650 126 G HN 0.588 nan 8.290 nan 0.000 0.529 127 F N 0.167 120.261 119.950 0.241 0.000 2.782 127 F HA 0.756 5.283 4.527 0.000 0.000 0.366 127 F C 0.325 176.344 175.800 0.364 0.000 1.171 127 F CA -0.555 57.605 58.000 0.267 0.000 1.064 127 F CB 1.223 40.381 39.000 0.264 0.000 1.449 127 F HN 0.236 nan 8.300 nan 0.000 0.520 128 E N 0.130 120.684 120.200 0.590 0.000 2.340 128 E HA 0.527 4.877 4.350 0.000 0.000 0.273 128 E C -2.197 174.717 176.600 0.523 0.000 0.891 128 E CA -0.639 56.046 56.400 0.476 0.000 0.757 128 E CB 2.785 32.676 29.700 0.318 0.000 1.231 128 E HN 0.437 nan 8.360 nan 0.000 0.439 129 F N 1.683 121.836 119.950 0.340 0.000 2.529 129 F HA 0.558 5.085 4.527 0.000 0.000 0.320 129 F C -1.305 174.634 175.800 0.231 0.000 1.118 129 F CA -0.094 58.110 58.000 0.341 0.000 0.915 129 F CB 2.421 41.610 39.000 0.316 0.000 1.161 129 F HN 0.514 nan 8.300 nan 0.000 0.445 130 T N 6.664 121.087 114.554 -0.219 0.000 2.916 130 T HA 0.699 5.049 4.350 0.000 0.000 0.305 130 T C -1.496 173.167 174.700 -0.063 0.000 1.119 130 T CA -0.401 61.639 62.100 -0.100 0.000 1.008 130 T CB 1.565 70.384 68.868 -0.082 0.000 1.129 130 T HN 0.466 nan 8.240 nan 0.000 0.480 131 F N -0.769 119.105 119.950 -0.127 0.000 2.686 131 F HA 0.782 5.309 4.527 0.000 0.000 0.311 131 F C -1.424 174.324 175.800 -0.087 0.000 1.128 131 F CA -1.308 56.637 58.000 -0.091 0.000 0.946 131 F CB 0.916 39.886 39.000 -0.049 0.000 1.336 131 F HN 0.232 nan 8.300 nan 0.000 0.457 132 D N 1.354 121.794 120.400 0.066 0.000 2.163 132 D HA 0.562 5.202 4.640 0.000 0.000 0.248 132 D C -1.069 175.239 176.300 0.013 0.000 1.035 132 D CA -0.300 53.658 54.000 -0.070 0.000 0.872 132 D CB 2.560 43.355 40.800 -0.010 0.000 1.183 132 D HN 0.591 nan 8.370 nan 0.000 0.445 133 V N 1.104 120.866 119.914 -0.253 0.000 2.925 133 V HA 0.330 4.450 4.120 0.000 0.000 0.311 133 V C -1.677 174.226 176.094 -0.318 0.000 1.104 133 V CA -0.737 61.439 62.300 -0.206 0.000 0.954 133 V CB 2.516 34.172 31.823 -0.278 0.000 1.022 133 V HN 0.454 nan 8.190 nan 0.000 0.427 134 D N 4.732 125.040 120.400 -0.153 0.000 2.460 134 D HA 0.564 5.204 4.640 0.000 0.000 0.232 134 D C 0.278 176.577 176.300 -0.002 0.000 1.079 134 D CA 0.123 54.075 54.000 -0.080 0.000 0.864 134 D CB 1.668 42.446 40.800 -0.036 0.000 1.048 134 D HN 0.702 nan 8.370 nan 0.000 0.523 135 A N 2.880 125.755 122.820 0.092 0.000 2.423 135 A HA 0.095 4.415 4.320 0.000 0.000 0.246 135 A C 1.752 179.429 177.584 0.155 0.000 1.278 135 A CA 0.399 52.563 52.037 0.212 0.000 0.903 135 A CB -0.390 18.891 19.000 0.468 0.000 0.997 135 A HN 0.574 nan 8.150 nan 0.000 0.510 136 T N -1.522 113.094 114.554 0.104 0.000 2.833 136 T HA -0.122 4.228 4.350 0.000 0.000 0.269 136 T C 1.258 175.991 174.700 0.055 0.000 1.054 136 T CA 1.519 63.663 62.100 0.072 0.000 1.135 136 T CB -0.384 68.518 68.868 0.056 0.000 0.869 136 T HN 0.436 nan 8.240 nan 0.000 0.466 137 K N 1.120 121.553 120.400 0.056 0.000 2.708 137 K HA 0.357 4.677 4.320 0.000 0.000 0.219 137 K C -0.521 176.105 176.600 0.045 0.000 1.068 137 K CA -0.080 56.238 56.287 0.051 0.000 1.212 137 K CB -0.138 32.397 32.500 0.058 0.000 0.978 137 K HN 0.425 nan 8.250 nan 0.000 0.475 138 L N 2.194 123.443 121.223 0.043 0.000 2.417 138 L HA 0.350 4.690 4.340 0.000 0.000 0.259 138 L C -2.423 174.447 176.870 0.001 0.000 1.023 138 L CA -2.124 52.730 54.840 0.023 0.000 0.901 138 L CB 0.938 43.027 42.059 0.050 0.000 1.227 138 L HN -0.055 nan 8.230 nan 0.000 0.454 139 P HA 0.138 nan 4.420 nan 0.000 0.279 139 P C -0.097 177.163 177.300 -0.066 0.000 1.282 139 P CA -0.701 62.380 63.100 -0.032 0.000 0.788 139 P CB 0.591 32.277 31.700 -0.023 0.000 1.139 140 c N -0.564 117.987 118.600 -0.082 0.000 2.550 140 c HA 0.319 4.889 4.570 0.000 0.000 0.406 140 c C 2.075 176.081 174.090 -0.140 0.000 1.366 140 c CA 2.066 58.323 56.329 -0.120 0.000 1.712 140 c CB -1.488 40.957 42.510 -0.109 0.000 2.613 140 c HN 0.982 nan 8.230 nan 0.000 0.608 141 G N 2.535 111.213 108.800 -0.203 0.000 2.268 141 G HA2 -0.194 3.766 3.960 0.000 0.000 0.240 141 G HA3 -0.194 3.766 3.960 0.000 0.000 0.240 141 G C 0.090 174.855 174.900 -0.224 0.000 1.010 141 G CA 0.222 45.193 45.100 -0.215 0.000 0.618 141 G HN 0.578 nan 8.290 nan 0.000 0.516 142 M N 0.794 120.274 119.600 -0.201 0.000 2.274 142 M HA 0.477 4.957 4.480 0.000 0.000 0.344 142 M C -0.051 176.031 176.300 -0.363 0.000 1.161 142 M CA -0.790 54.368 55.300 -0.237 0.000 1.126 142 M CB 1.171 33.675 32.600 -0.160 0.000 1.522 142 M HN 0.258 nan 8.290 nan 0.000 0.461 143 N N 1.633 120.036 118.700 -0.495 0.000 2.442 143 N HA 0.278 5.018 4.740 0.000 0.000 0.274 143 N C -1.495 173.883 175.510 -0.220 0.000 1.002 143 N CA -0.230 52.514 53.050 -0.512 0.000 0.910 143 N CB 1.159 39.050 38.487 -0.993 0.000 1.244 143 N HN 0.611 nan 8.380 nan 0.000 0.492 144 S N 2.135 117.832 115.700 -0.005 0.000 2.438 144 S HA 0.845 5.315 4.470 0.000 0.000 0.293 144 S C -0.151 174.722 174.600 0.455 0.000 1.141 144 S CA -0.807 57.562 58.200 0.282 0.000 1.080 144 S CB 1.266 64.718 63.200 0.419 0.000 0.978 144 S HN 0.634 nan 8.310 nan 0.000 0.479 145 A N 3.432 126.616 122.820 0.606 0.000 2.374 145 A HA 0.852 5.172 4.320 0.000 0.000 0.317 145 A C -0.907 177.077 177.584 0.667 0.000 1.094 145 A CA -0.941 51.492 52.037 0.661 0.000 0.765 145 A CB 1.354 20.762 19.000 0.681 0.000 1.268 145 A HN 1.165 nan 8.150 nan 0.000 0.438 146 L N 2.875 124.448 121.223 0.583 0.000 2.504 146 L HA 0.717 5.057 4.340 0.000 0.000 0.265 146 L C -1.658 175.356 176.870 0.241 0.000 0.975 146 L CA -0.557 54.359 54.840 0.127 0.000 0.864 146 L CB 1.210 42.966 42.059 -0.504 0.000 1.212 146 L HN 0.946 nan 8.230 nan 0.000 0.416 147 Y N 2.922 123.211 120.300 -0.019 0.000 2.705 147 Y HA 0.771 5.321 4.550 0.000 0.000 0.332 147 Y C -1.923 173.926 175.900 -0.084 0.000 1.221 147 Y CA -1.550 56.548 58.100 -0.003 0.000 1.059 147 Y CB 1.239 39.773 38.460 0.122 0.000 1.298 147 Y HN 0.310 nan 8.280 nan 0.000 0.459 148 L N 1.600 122.860 121.223 0.063 0.000 2.346 148 L HA 0.801 5.141 4.340 0.000 0.000 0.274 148 L C -0.518 176.348 176.870 -0.007 0.000 1.007 148 L CA -0.776 53.997 54.840 -0.112 0.000 0.818 148 L CB 2.247 44.193 42.059 -0.188 0.000 1.284 148 L HN 0.734 nan 8.230 nan 0.000 0.424 149 S N 0.220 115.848 115.700 -0.121 0.000 2.548 149 S HA 0.233 4.703 4.470 0.000 0.000 0.286 149 S C -0.552 173.937 174.600 -0.185 0.000 1.098 149 S CA -0.640 57.485 58.200 -0.125 0.000 0.930 149 S CB 2.055 65.133 63.200 -0.202 0.000 1.070 149 S HN 0.592 nan 8.310 nan 0.000 0.480 150 E N 2.847 122.955 120.200 -0.153 0.000 2.148 150 E HA 0.181 4.531 4.350 0.000 0.000 0.308 150 E C -0.480 176.039 176.600 -0.135 0.000 1.278 150 E CA -0.011 56.304 56.400 -0.141 0.000 1.368 150 E CB -0.015 29.625 29.700 -0.100 0.000 1.229 150 E HN 0.481 nan 8.360 nan 0.000 0.494 151 M N 1.201 120.696 119.600 -0.175 0.000 2.283 151 M HA 0.142 4.622 4.480 0.000 0.000 0.314 151 M C 0.506 176.795 176.300 -0.017 0.000 1.153 151 M CA -0.561 54.661 55.300 -0.130 0.000 1.084 151 M CB 0.801 33.226 32.600 -0.292 0.000 1.468 151 M HN 0.304 nan 8.290 nan 0.000 0.474 152 H N 2.706 121.773 119.070 -0.004 0.000 2.764 152 H HA 0.130 4.686 4.556 0.000 0.000 0.341 152 H C -2.018 173.391 175.328 0.134 0.000 1.072 152 H CA -1.406 54.671 56.048 0.048 0.000 1.444 152 H CB 1.102 30.893 29.762 0.049 0.000 1.458 152 H HN 0.329 nan 8.280 nan 0.000 0.572 153 P HA -0.106 nan 4.420 nan 0.000 0.220 153 P C 1.024 178.423 177.300 0.166 0.000 1.148 153 P CA 1.676 64.802 63.100 0.043 0.000 0.803 153 P CB 0.089 31.729 31.700 -0.100 0.000 0.782 154 T N -6.022 108.748 114.554 0.359 0.000 3.092 154 T HA 0.452 4.802 4.350 0.000 0.000 0.258 154 T C 1.273 176.038 174.700 0.108 0.000 1.031 154 T CA 0.246 62.440 62.100 0.157 0.000 0.925 154 T CB -0.708 68.265 68.868 0.175 0.000 1.036 154 T HN 0.216 nan 8.240 nan 0.000 0.544 155 G N 1.338 110.325 108.800 0.312 0.000 2.160 155 G HA2 0.102 4.062 3.960 0.000 0.000 0.251 155 G HA3 0.102 4.062 3.960 0.000 0.000 0.251 155 G C 0.656 175.565 174.900 0.015 0.000 1.008 155 G CA 0.266 45.514 45.100 0.247 0.000 0.724 155 G HN 1.855 nan 8.290 nan 0.000 0.514 156 A N -1.441 121.174 122.820 -0.342 0.000 2.846 156 A HA -0.158 4.162 4.320 0.000 0.000 0.287 156 A C 0.847 178.279 177.584 -0.253 0.000 1.469 156 A CA 2.390 54.060 52.037 -0.611 0.000 0.757 156 A CB -1.711 17.096 19.000 -0.323 0.000 1.033 156 A HN 1.896 nan 8.150 nan 0.000 0.516 157 K N 0.426 120.730 120.400 -0.160 0.000 2.484 157 K HA 0.352 4.672 4.320 0.000 0.000 0.280 157 K C 0.654 177.204 176.600 -0.085 0.000 1.013 157 K CA 0.991 57.235 56.287 -0.072 0.000 1.029 157 K CB 0.126 32.608 32.500 -0.031 0.000 0.902 157 K HN 1.377 nan 8.250 nan 0.000 0.481 158 S N 2.172 117.831 115.700 -0.069 0.000 2.757 158 S HA 0.159 4.629 4.470 0.000 0.000 0.285 158 S C 0.601 175.132 174.600 -0.116 0.000 1.196 158 S CA -0.954 57.196 58.200 -0.083 0.000 0.856 158 S CB 1.047 64.207 63.200 -0.066 0.000 1.212 158 S HN 0.712 nan 8.310 nan 0.000 0.516 159 K N -0.243 120.038 120.400 -0.198 0.000 2.009 159 K HA -0.119 4.201 4.320 0.000 0.000 0.210 159 K C 1.054 177.430 176.600 -0.374 0.000 1.049 159 K CA 1.817 57.890 56.287 -0.357 0.000 0.929 159 K CB -0.524 31.632 32.500 -0.573 0.000 0.714 159 K HN 0.691 nan 8.250 nan 0.000 0.440 160 Y N -0.028 120.257 120.300 -0.026 0.000 2.490 160 Y HA 0.086 4.636 4.550 0.000 0.000 0.281 160 Y C 0.468 176.352 175.900 -0.026 0.000 1.174 160 Y CA 0.070 58.158 58.100 -0.020 0.000 1.295 160 Y CB 0.051 38.508 38.460 -0.005 0.000 1.062 160 Y HN 0.163 nan 8.280 nan 0.000 0.522 161 N N 0.328 119.062 118.700 0.056 0.000 2.733 161 N HA 0.184 4.924 4.740 0.000 0.000 0.271 161 N C -2.422 173.069 175.510 -0.030 0.000 1.720 161 N CA -2.106 50.950 53.050 0.010 0.000 0.803 161 N CB 0.814 39.314 38.487 0.021 0.000 1.208 161 N HN -0.153 nan 8.380 nan 0.000 0.498 162 P HA 0.046 nan 4.420 nan 0.000 0.221 162 P C 1.381 178.660 177.300 -0.034 0.000 1.150 162 P CA 0.781 63.847 63.100 -0.058 0.000 0.800 162 P CB 0.171 31.827 31.700 -0.073 0.000 0.787 163 G N -0.131 108.635 108.800 -0.055 0.000 2.421 163 G HA2 0.097 4.057 3.960 0.000 0.000 0.216 163 G HA3 0.097 4.057 3.960 0.000 0.000 0.216 163 G C 1.028 176.060 174.900 0.220 0.000 1.171 163 G CA 0.911 46.068 45.100 0.094 0.000 0.775 163 G HN 0.598 nan 8.290 nan 0.000 0.543 164 G N -0.307 108.559 108.800 0.110 0.000 2.601 164 G HA2 0.081 4.041 3.960 0.000 0.000 0.261 164 G HA3 0.081 4.041 3.960 0.000 0.000 0.261 164 G C 1.358 176.319 174.900 0.102 0.000 1.289 164 G CA 1.444 46.592 45.100 0.080 0.000 0.920 164 G HN 1.322 nan 8.290 nan 0.000 0.571 165 A N -1.716 121.061 122.820 -0.071 0.000 1.986 165 A HA -0.034 4.286 4.320 0.000 0.000 0.220 165 A C 2.140 179.663 177.584 -0.102 0.000 1.171 165 A CA 2.644 54.462 52.037 -0.366 0.000 0.640 165 A CB -0.586 17.883 19.000 -0.885 0.000 0.811 165 A HN 1.478 nan 8.150 nan 0.000 0.451 166 Y N -1.441 118.790 120.300 -0.115 0.000 2.298 166 Y HA -0.247 4.303 4.550 0.000 0.000 0.287 166 Y C 1.315 177.160 175.900 -0.092 0.000 1.164 166 Y CA 2.008 60.048 58.100 -0.100 0.000 1.229 166 Y CB -0.149 38.250 38.460 -0.101 0.000 0.977 166 Y HN 0.438 nan 8.280 nan 0.000 0.538 167 Y N -0.961 119.457 120.300 0.196 0.000 2.531 167 Y HA 0.334 4.884 4.550 0.000 0.000 0.249 167 Y C 1.429 177.342 175.900 0.023 0.000 1.168 167 Y CA 0.039 58.136 58.100 -0.005 0.000 1.226 167 Y CB 0.648 39.013 38.460 -0.159 0.000 1.177 167 Y HN 0.056 nan 8.280 nan 0.000 0.527 168 G N 1.597 110.600 108.800 0.338 0.000 2.225 168 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 168 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 168 G C 0.244 175.424 174.900 0.467 0.000 1.060 168 G CA 0.362 45.787 45.100 0.542 0.000 0.833 168 G HN 0.414 nan 8.290 nan 0.000 0.498 169 T N -3.009 111.744 114.554 0.331 0.000 2.849 169 T HA 0.682 5.032 4.350 0.000 0.000 0.284 169 T C 1.532 176.392 174.700 0.266 0.000 1.004 169 T CA 0.658 62.907 62.100 0.248 0.000 1.021 169 T CB 1.957 70.913 68.868 0.145 0.000 1.013 169 T HN 2.085 nan 8.240 nan 0.000 0.527 170 G N -0.349 108.572 108.800 0.201 0.000 2.144 170 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 170 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 170 G C -0.187 174.759 174.900 0.077 0.000 0.988 170 G CA -0.070 45.115 45.100 0.142 0.000 0.659 170 G HN 1.081 nan 8.290 nan 0.000 0.522 171 Y N 1.544 121.840 120.300 -0.007 0.000 2.683 171 Y HA 0.348 4.898 4.550 0.000 0.000 0.340 171 Y C 1.079 176.994 175.900 0.025 0.000 1.245 171 Y CA 0.330 58.402 58.100 -0.046 0.000 1.485 171 Y CB 0.375 38.908 38.460 0.122 0.000 1.328 171 Y HN 0.933 nan 8.280 nan 0.000 0.603 172 c N 3.922 121.997 118.600 -0.874 0.000 3.288 172 c HA 0.877 5.447 4.570 0.000 0.000 0.318 172 c C -1.358 172.221 174.090 -0.851 0.000 1.356 172 c CA -0.548 55.415 56.329 -0.610 0.000 1.359 172 c CB 1.284 43.633 42.510 -0.270 0.000 1.688 172 c HN 0.967 nan 8.230 nan 0.000 0.467 173 D N -0.310 119.835 120.400 -0.425 0.000 2.779 173 D HA 0.557 5.197 4.640 0.000 0.000 0.331 173 D C 0.275 176.447 176.300 -0.215 0.000 1.331 173 D CA -0.036 53.802 54.000 -0.270 0.000 0.866 173 D CB 1.007 41.732 40.800 -0.125 0.000 1.409 173 D HN 1.060 nan 8.370 nan 0.000 0.486 174 A N -0.832 121.851 122.820 -0.228 0.000 2.235 174 A HA -0.034 4.286 4.320 0.000 0.000 0.208 174 A C 1.265 178.688 177.584 -0.267 0.000 1.172 174 A CA 0.773 52.684 52.037 -0.209 0.000 0.786 174 A CB -0.517 18.368 19.000 -0.192 0.000 0.804 174 A HN 0.361 nan 8.150 nan 0.000 0.479 175 Q N -1.963 117.587 119.800 -0.417 0.000 2.424 175 Q HA 0.073 4.413 4.340 0.000 0.000 0.204 175 Q C 0.569 176.214 176.000 -0.591 0.000 0.933 175 Q CA 0.449 55.869 55.803 -0.638 0.000 0.929 175 Q CB -0.585 27.388 28.738 -1.276 0.000 1.037 175 Q HN 0.622 nan 8.270 nan 0.000 0.511 176 c N 1.897 120.275 118.600 -0.371 0.000 4.300 176 c HA -0.178 4.392 4.570 0.000 0.000 0.304 176 c C 0.012 174.033 174.090 -0.116 0.000 1.367 176 c CA -0.606 55.616 56.329 -0.177 0.000 2.032 176 c CB -2.907 39.542 42.510 -0.102 0.000 1.285 176 c HN 0.219 nan 8.230 nan 0.000 0.737 177 F N -0.290 119.681 119.950 0.034 0.000 2.410 177 F HA 0.442 4.969 4.527 0.000 0.000 0.334 177 F C 0.770 176.485 175.800 -0.143 0.000 1.134 177 F CA -0.389 57.591 58.000 -0.033 0.000 1.227 177 F CB 0.403 39.474 39.000 0.117 0.000 1.194 177 F HN 0.001 nan 8.300 nan 0.000 0.571 178 V N 2.040 121.906 119.914 -0.080 0.000 2.432 178 V HA 0.387 4.507 4.120 0.000 0.000 0.271 178 V C 0.097 175.995 176.094 -0.327 0.000 1.046 178 V CA -0.485 61.706 62.300 -0.182 0.000 0.945 178 V CB 0.674 32.376 31.823 -0.202 0.000 0.992 178 V HN 0.888 nan 8.190 nan 0.000 0.471 179 T N 3.322 117.778 114.554 -0.163 0.000 2.907 179 T HA 0.499 4.849 4.350 0.000 0.000 0.292 179 T C -1.936 172.722 174.700 -0.069 0.000 1.043 179 T CA -2.104 59.925 62.100 -0.118 0.000 1.003 179 T CB 2.368 71.282 68.868 0.077 0.000 1.084 179 T HN 0.351 nan 8.240 nan 0.000 0.483 180 P HA 0.046 nan 4.420 nan 0.000 0.218 180 P C -0.224 176.859 177.300 -0.360 0.000 1.149 180 P CA 0.856 63.867 63.100 -0.148 0.000 0.817 180 P CB -0.038 31.645 31.700 -0.027 0.000 0.785 181 F N -0.615 119.343 119.950 0.015 0.000 2.532 181 F HA 0.500 5.027 4.527 0.000 0.000 0.321 181 F C 0.515 176.337 175.800 0.037 0.000 1.089 181 F CA -0.986 57.025 58.000 0.019 0.000 0.926 181 F CB 1.735 40.752 39.000 0.027 0.000 1.168 181 F HN -0.359 nan 8.300 nan 0.000 0.459 182 I N 3.143 123.814 120.570 0.168 0.000 2.500 182 I HA 0.261 4.431 4.170 0.000 0.000 0.286 182 I C -0.504 175.677 176.117 0.107 0.000 1.063 182 I CA -0.699 60.671 61.300 0.115 0.000 1.062 182 I CB 1.554 39.576 38.000 0.037 0.000 1.223 182 I HN 0.609 nan 8.210 nan 0.000 0.435 183 N N 4.612 123.378 118.700 0.110 0.000 2.747 183 N HA -0.175 4.565 4.740 0.000 0.000 0.249 183 N C 0.870 176.434 175.510 0.090 0.000 1.107 183 N CA 1.429 54.524 53.050 0.075 0.000 0.707 183 N CB -0.871 37.630 38.487 0.023 0.000 1.054 183 N HN 1.172 nan 8.380 nan 0.000 0.555 184 G N -1.247 107.638 108.800 0.141 0.000 2.168 184 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 184 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 184 G C -0.067 174.965 174.900 0.220 0.000 0.997 184 G CA 0.773 45.952 45.100 0.131 0.000 0.708 184 G HN 0.456 nan 8.290 nan 0.000 0.520 185 L N -0.053 121.327 121.223 0.261 0.000 2.362 185 L HA 0.697 5.037 4.340 0.000 0.000 0.271 185 L C 1.164 178.112 176.870 0.130 0.000 1.002 185 L CA -0.845 54.121 54.840 0.211 0.000 0.818 185 L CB 1.895 44.005 42.059 0.084 0.000 1.298 185 L HN 0.161 nan 8.230 nan 0.000 0.420 186 G N 0.296 109.070 108.800 -0.044 0.000 2.305 186 G HA2 -0.072 3.888 3.960 0.000 0.000 0.243 186 G HA3 -0.072 3.888 3.960 0.000 0.000 0.243 186 G C 0.127 174.840 174.900 -0.312 0.000 1.288 186 G CA -0.077 44.717 45.100 -0.510 0.000 0.901 186 G HN 0.707 nan 8.290 nan 0.000 0.516 187 N N 2.743 121.232 118.700 -0.352 0.000 3.298 187 N HA 0.035 4.775 4.740 0.000 0.000 0.292 187 N C 1.758 177.155 175.510 -0.187 0.000 1.271 187 N CA -0.760 52.166 53.050 -0.207 0.000 1.184 187 N CB -0.082 38.303 38.487 -0.170 0.000 1.452 187 N HN 0.316 nan 8.380 nan 0.000 0.534 188 I N 0.394 120.861 120.570 -0.171 0.000 2.185 188 I HA -0.277 3.893 4.170 0.000 0.000 0.246 188 I C 1.276 177.326 176.117 -0.112 0.000 1.088 188 I CA 1.458 62.674 61.300 -0.140 0.000 1.347 188 I CB -0.795 37.134 38.000 -0.119 0.000 1.041 188 I HN 0.509 nan 8.210 nan 0.000 0.415 189 E N 0.184 120.323 120.200 -0.102 0.000 2.502 189 E HA 0.179 4.529 4.350 0.000 0.000 0.194 189 E C 1.248 177.796 176.600 -0.086 0.000 1.062 189 E CA 0.467 56.816 56.400 -0.085 0.000 0.867 189 E CB -0.067 29.586 29.700 -0.078 0.000 0.888 189 E HN 0.612 nan 8.360 nan 0.000 0.510 190 G N 2.306 111.045 108.800 -0.102 0.000 2.246 190 G HA2 -0.310 3.650 3.960 0.000 0.000 0.273 190 G HA3 -0.310 3.650 3.960 0.000 0.000 0.273 190 G C 0.014 174.860 174.900 -0.089 0.000 1.055 190 G CA 0.169 45.209 45.100 -0.099 0.000 0.851 190 G HN 0.101 nan 8.290 nan 0.000 0.500 191 K N -0.249 120.094 120.400 -0.094 0.000 2.120 191 K HA 0.519 4.839 4.320 0.000 0.000 0.245 191 K C 1.027 177.579 176.600 -0.080 0.000 1.024 191 K CA 0.068 56.300 56.287 -0.092 0.000 0.906 191 K CB 0.744 33.172 32.500 -0.119 0.000 1.051 191 K HN 0.316 nan 8.250 nan 0.000 0.491 192 G N -0.169 108.590 108.800 -0.069 0.000 2.412 192 G HA2 0.194 4.154 3.960 0.000 0.000 0.318 192 G HA3 0.194 4.154 3.960 0.000 0.000 0.318 192 G C -0.868 174.006 174.900 -0.042 0.000 1.146 192 G CA -0.418 44.657 45.100 -0.041 0.000 0.882 192 G HN 0.342 nan 8.290 nan 0.000 0.501 193 S N -0.127 115.567 115.700 -0.009 0.000 2.434 193 S HA 0.440 4.910 4.470 0.000 0.000 0.318 193 S C -0.176 174.399 174.600 -0.041 0.000 1.062 193 S CA -0.690 57.502 58.200 -0.013 0.000 1.116 193 S CB -0.648 62.576 63.200 0.041 0.000 0.977 193 S HN 0.630 nan 8.310 nan 0.000 0.480 194 c N 4.513 123.097 118.600 -0.027 0.000 2.411 194 c HA 0.931 5.501 4.570 0.000 0.000 0.330 194 c C 0.138 174.213 174.090 -0.026 0.000 1.224 194 c CA -0.914 55.400 56.329 -0.025 0.000 1.770 194 c CB -0.489 42.060 42.510 0.066 0.000 2.297 194 c HN 1.044 nan 8.230 nan 0.000 0.507 195 c N 1.771 120.327 118.600 -0.072 0.000 3.275 195 c HA 0.451 5.021 4.570 0.000 0.000 0.345 195 c C -0.969 173.077 174.090 -0.072 0.000 1.257 195 c CA -0.946 55.343 56.329 -0.067 0.000 1.203 195 c CB 0.252 42.707 42.510 -0.092 0.000 1.492 195 c HN 0.859 nan 8.230 nan 0.000 0.484 196 N N 1.747 120.415 118.700 -0.053 0.000 2.407 196 N HA 0.228 4.968 4.740 0.000 0.000 0.250 196 N C -0.377 175.122 175.510 -0.017 0.000 1.236 196 N CA 0.996 54.031 53.050 -0.025 0.000 0.879 196 N CB 0.584 39.053 38.487 -0.030 0.000 1.088 196 N HN 0.861 nan 8.380 nan 0.000 0.450 197 E N 1.709 121.936 120.200 0.045 0.000 2.290 197 E HA 0.257 4.607 4.350 0.000 0.000 0.274 197 E C -1.561 175.139 176.600 0.167 0.000 0.889 197 E CA -0.697 55.745 56.400 0.071 0.000 0.760 197 E CB 1.289 30.982 29.700 -0.012 0.000 1.206 197 E HN 0.305 nan 8.360 nan 0.000 0.419 198 M N 4.515 124.213 119.600 0.162 0.000 2.044 198 M HA 0.333 4.813 4.480 0.000 0.000 0.333 198 M C -1.651 174.807 176.300 0.263 0.000 1.004 198 M CA -0.403 55.020 55.300 0.206 0.000 0.954 198 M CB 1.133 33.807 32.600 0.124 0.000 1.468 198 M HN 0.252 nan 8.290 nan 0.000 0.414 199 D N 6.374 126.958 120.400 0.306 0.000 2.422 199 D HA 0.188 4.828 4.640 0.000 0.000 0.227 199 D C 1.195 177.687 176.300 0.319 0.000 1.190 199 D CA 0.205 54.397 54.000 0.319 0.000 0.905 199 D CB 0.538 41.538 40.800 0.333 0.000 1.034 199 D HN 0.717 nan 8.370 nan 0.000 0.507 200 I N 0.648 121.412 120.570 0.323 0.000 2.142 200 I HA -0.100 4.070 4.170 0.000 0.000 0.240 200 I C 1.069 177.478 176.117 0.486 0.000 1.078 200 I CA 0.954 62.454 61.300 0.334 0.000 1.343 200 I CB 0.271 38.416 38.000 0.242 0.000 1.046 200 I HN 0.365 nan 8.210 nan 0.000 0.405 201 W N 2.337 123.815 121.300 0.297 0.000 2.647 201 W HA 0.426 5.086 4.660 0.000 0.000 0.328 201 W C -1.411 175.333 176.519 0.375 0.000 1.018 201 W CA -0.528 57.041 57.345 0.372 0.000 1.245 201 W CB 1.517 31.251 29.460 0.457 0.000 1.356 201 W HN -0.018 nan 8.180 nan 0.000 0.443 202 E N 4.442 124.680 120.200 0.064 0.000 2.279 202 E HA 0.627 4.978 4.350 0.000 0.000 0.252 202 E C -0.682 175.682 176.600 -0.394 0.000 0.894 202 E CA -0.290 56.094 56.400 -0.025 0.000 0.785 202 E CB 1.767 31.651 29.700 0.306 0.000 1.237 202 E HN 0.453 nan 8.360 nan 0.000 0.418 203 A N 3.257 125.681 122.820 -0.660 0.000 2.599 203 A HA 0.712 5.032 4.320 0.000 0.000 0.290 203 A C -1.275 176.131 177.584 -0.298 0.000 1.101 203 A CA -0.879 50.767 52.037 -0.651 0.000 0.674 203 A CB 1.511 19.603 19.000 -1.513 0.000 1.277 203 A HN 0.637 nan 8.150 nan 0.000 0.419 204 N N -1.617 117.013 118.700 -0.117 0.000 3.479 204 N HA 0.424 5.164 4.740 0.000 0.000 0.336 204 N C 0.503 176.113 175.510 0.166 0.000 1.623 204 N CA 0.158 53.218 53.050 0.017 0.000 0.759 204 N CB 0.376 38.817 38.487 -0.076 0.000 2.016 204 N HN 0.728 nan 8.380 nan 0.000 0.637 205 S N -1.813 113.948 115.700 0.103 0.000 2.561 205 S HA 0.106 4.576 4.470 0.000 0.000 0.225 205 S C 0.790 175.359 174.600 -0.051 0.000 0.977 205 S CA 0.052 58.285 58.200 0.054 0.000 0.926 205 S CB -0.298 62.907 63.200 0.007 0.000 0.769 205 S HN 0.467 nan 8.310 nan 0.000 0.533 206 R N 1.107 121.619 120.500 0.020 0.000 2.279 206 R HA 0.563 4.903 4.340 0.000 0.000 0.195 206 R C 0.510 176.898 176.300 0.146 0.000 0.905 206 R CA 0.751 56.842 56.100 -0.016 0.000 1.044 206 R CB -0.234 30.020 30.300 -0.077 0.000 1.056 206 R HN 0.465 nan 8.270 nan 0.000 0.535 207 A N 0.327 123.263 122.820 0.194 0.000 2.594 207 A HA 0.609 4.929 4.320 0.000 0.000 0.295 207 A C -1.199 176.306 177.584 -0.131 0.000 1.071 207 A CA -0.445 51.663 52.037 0.118 0.000 0.685 207 A CB 1.986 20.969 19.000 -0.028 0.000 1.285 207 A HN -0.019 nan 8.150 nan 0.000 0.405 208 S N 0.137 115.629 115.700 -0.346 0.000 2.594 208 S HA 0.640 5.110 4.470 0.000 0.000 0.296 208 S C -1.243 173.319 174.600 -0.064 0.000 1.124 208 S CA -0.342 57.596 58.200 -0.437 0.000 1.011 208 S CB 0.763 63.464 63.200 -0.833 0.000 1.016 208 S HN 1.159 nan 8.310 nan 0.000 0.485 209 H N 2.553 121.570 119.070 -0.089 0.000 2.637 209 H HA 0.786 5.342 4.556 0.000 0.000 0.363 209 H C -1.413 174.040 175.328 0.208 0.000 1.131 209 H CA -0.555 55.556 56.048 0.106 0.000 1.183 209 H CB 1.621 31.468 29.762 0.143 0.000 1.637 209 H HN 0.464 nan 8.280 nan 0.000 0.531 210 V N 3.024 122.893 119.914 -0.074 0.000 2.656 210 V HA 0.843 4.963 4.120 0.000 0.000 0.307 210 V C -0.788 175.235 176.094 -0.118 0.000 1.051 210 V CA -0.182 62.152 62.300 0.057 0.000 0.893 210 V CB 1.426 33.337 31.823 0.147 0.000 0.999 210 V HN 1.028 nan 8.190 nan 0.000 0.426 211 A N 5.907 128.751 122.820 0.040 0.000 2.500 211 A HA 0.799 5.119 4.320 0.000 0.000 0.291 211 A C -3.257 174.376 177.584 0.082 0.000 1.048 211 A CA -1.121 50.908 52.037 -0.014 0.000 0.791 211 A CB 1.975 20.983 19.000 0.014 0.000 1.309 211 A HN 0.521 nan 8.150 nan 0.000 0.397 212 P HA 0.378 nan 4.420 nan 0.000 0.279 212 P C -1.092 176.255 177.300 0.079 0.000 1.239 212 P CA 0.260 63.450 63.100 0.151 0.000 0.789 212 P CB 0.580 32.419 31.700 0.231 0.000 0.933 213 H N 0.854 120.033 119.070 0.182 0.000 2.727 213 H HA 0.261 4.817 4.556 0.000 0.000 0.330 213 H C 0.195 175.592 175.328 0.114 0.000 0.986 213 H CA -0.382 55.761 56.048 0.158 0.000 1.251 213 H CB 1.661 31.456 29.762 0.055 0.000 1.493 213 H HN 0.379 nan 8.280 nan 0.000 0.515 214 T N 0.306 114.973 114.554 0.189 0.000 2.918 214 T HA 0.525 4.875 4.350 0.000 0.000 0.283 214 T C 0.479 175.170 174.700 -0.014 0.000 1.001 214 T CA -0.566 61.547 62.100 0.021 0.000 1.041 214 T CB 1.043 69.824 68.868 -0.145 0.000 1.028 214 T HN 0.483 nan 8.240 nan 0.000 0.511 215 c N 2.471 121.040 118.600 -0.052 0.000 2.779 215 c HA 0.565 5.135 4.570 0.000 0.000 0.314 215 c C 1.077 175.100 174.090 -0.112 0.000 1.231 215 c CA -0.998 55.282 56.329 -0.082 0.000 1.652 215 c CB 1.260 43.725 42.510 -0.075 0.000 2.198 215 c HN 1.072 nan 8.230 nan 0.000 0.483 216 N N 0.527 119.142 118.700 -0.142 0.000 2.346 216 N HA 0.106 4.846 4.740 0.000 0.000 0.225 216 N C -0.301 175.101 175.510 -0.180 0.000 1.144 216 N CA 0.149 53.109 53.050 -0.150 0.000 0.837 216 N CB -0.061 38.337 38.487 -0.148 0.000 1.069 216 N HN 0.449 nan 8.380 nan 0.000 0.487 217 K N 0.268 120.561 120.400 -0.178 0.000 2.443 217 K HA 0.409 4.729 4.320 0.000 0.000 0.251 217 K C -0.460 176.086 176.600 -0.090 0.000 0.972 217 K CA -0.508 55.668 56.287 -0.185 0.000 0.833 217 K CB 2.333 34.655 32.500 -0.295 0.000 1.317 217 K HN 0.063 nan 8.250 nan 0.000 0.441 218 K N 0.505 120.874 120.400 -0.052 0.000 2.159 218 K HA 0.542 4.862 4.320 0.000 0.000 0.266 218 K C 0.319 176.921 176.600 0.003 0.000 0.975 218 K CA -0.257 56.014 56.287 -0.027 0.000 0.865 218 K CB 1.410 33.898 32.500 -0.020 0.000 1.087 218 K HN 0.830 nan 8.250 nan 0.000 0.446 219 G N 1.829 110.624 108.800 -0.008 0.000 2.697 219 G HA2 -0.292 3.668 3.960 0.000 0.000 0.240 219 G HA3 -0.292 3.668 3.960 0.000 0.000 0.240 219 G C -0.637 174.278 174.900 0.026 0.000 1.346 219 G CA -0.693 44.411 45.100 0.006 0.000 0.887 219 G HN 0.600 nan 8.290 nan 0.000 0.569 220 L N 0.400 121.645 121.223 0.036 0.000 2.418 220 L HA 0.605 4.945 4.340 0.000 0.000 0.274 220 L C -0.129 176.796 176.870 0.091 0.000 1.135 220 L CA -0.785 54.074 54.840 0.033 0.000 0.870 220 L CB 0.278 42.345 42.059 0.015 0.000 1.154 220 L HN 0.711 nan 8.230 nan 0.000 0.462 221 Y N 5.383 125.658 120.300 -0.041 0.000 2.341 221 Y HA 0.466 5.016 4.550 0.000 0.000 0.338 221 Y C -0.994 174.885 175.900 -0.035 0.000 0.965 221 Y CA -0.911 57.169 58.100 -0.034 0.000 1.108 221 Y CB 1.340 39.776 38.460 -0.039 0.000 1.180 221 Y HN 0.462 nan 8.280 nan 0.000 0.458 222 L N 7.553 128.396 121.223 -0.634 0.000 2.295 222 L HA 0.292 4.632 4.340 0.000 0.000 0.288 222 L C 0.046 176.525 176.870 -0.652 0.000 1.079 222 L CA -0.548 54.010 54.840 -0.470 0.000 0.830 222 L CB -0.161 41.703 42.059 -0.324 0.000 1.200 222 L HN 0.813 nan 8.230 nan 0.000 0.438 223 c N 1.187 119.607 118.600 -0.301 0.000 2.443 223 c HA 0.802 5.372 4.570 0.000 0.000 0.369 223 c C 0.124 174.167 174.090 -0.078 0.000 1.241 223 c CA -0.610 55.661 56.329 -0.097 0.000 2.413 223 c CB 1.210 43.770 42.510 0.084 0.000 2.451 223 c HN 0.789 nan 8.230 nan 0.000 0.595 224 E N -0.440 119.749 120.200 -0.019 0.000 2.367 224 E HA 0.572 4.922 4.350 0.000 0.000 0.273 224 E C 0.593 177.198 176.600 0.008 0.000 0.903 224 E CA 0.842 57.230 56.400 -0.021 0.000 0.764 224 E CB 1.519 31.197 29.700 -0.037 0.000 1.252 224 E HN 1.806 nan 8.360 nan 0.000 0.446 225 G N 3.459 112.260 108.800 0.002 0.000 2.651 225 G HA2 -0.366 3.594 3.960 0.000 0.000 0.315 225 G HA3 -0.366 3.594 3.960 0.000 0.000 0.315 225 G C 0.829 175.744 174.900 0.024 0.000 1.258 225 G CA 0.546 45.653 45.100 0.012 0.000 1.002 225 G HN 0.586 nan 8.290 nan 0.000 0.551 226 E N 1.414 121.631 120.200 0.028 0.000 2.347 226 E HA -0.034 4.317 4.350 0.000 0.000 0.196 226 E C 2.480 179.101 176.600 0.036 0.000 1.008 226 E CA 1.122 57.542 56.400 0.034 0.000 0.852 226 E CB -0.164 29.555 29.700 0.032 0.000 0.783 226 E HN 0.758 nan 8.360 nan 0.000 0.505 227 E N -0.369 119.858 120.200 0.045 0.000 2.204 227 E HA -0.155 4.196 4.350 0.000 0.000 0.195 227 E C 1.855 178.485 176.600 0.050 0.000 0.990 227 E CA 0.986 57.423 56.400 0.061 0.000 0.821 227 E CB -0.054 29.728 29.700 0.137 0.000 0.750 227 E HN 0.257 nan 8.360 nan 0.000 0.477 228 c N 0.688 119.312 118.600 0.039 0.000 2.539 228 c HA 0.301 4.871 4.570 0.000 0.000 0.268 228 c C 1.463 175.566 174.090 0.021 0.000 1.395 228 c CA -0.445 55.897 56.329 0.021 0.000 1.757 228 c CB -0.996 41.522 42.510 0.014 0.000 1.851 228 c HN 0.337 nan 8.230 nan 0.000 0.545 229 A N -0.025 122.819 122.820 0.041 0.000 2.257 229 A HA 0.523 4.843 4.320 0.000 0.000 0.290 229 A C 0.879 178.518 177.584 0.092 0.000 1.201 229 A CA -0.377 51.709 52.037 0.080 0.000 0.863 229 A CB -0.205 18.849 19.000 0.089 0.000 1.256 229 A HN 0.282 nan 8.150 nan 0.000 0.506 230 F N -0.283 119.673 119.950 0.010 0.000 2.120 230 F HA -0.141 4.386 4.527 0.000 0.000 0.300 230 F C 1.708 177.513 175.800 0.009 0.000 1.095 230 F CA 2.325 60.331 58.000 0.011 0.000 1.249 230 F CB 0.256 39.266 39.000 0.016 0.000 0.995 230 F HN 0.530 nan 8.300 nan 0.000 0.480 231 E N 0.492 120.738 120.200 0.077 0.000 2.368 231 E HA 0.171 4.521 4.350 0.000 0.000 0.188 231 E C 1.078 177.653 176.600 -0.042 0.000 1.061 231 E CA 0.419 56.815 56.400 -0.006 0.000 0.933 231 E CB -0.405 29.341 29.700 0.077 0.000 1.091 231 E HN 0.456 nan 8.360 nan 0.000 0.458 232 G N 0.551 109.316 108.800 -0.059 0.000 2.714 232 G HA2 0.147 4.107 3.960 0.000 0.000 0.197 232 G HA3 0.147 4.107 3.960 0.000 0.000 0.197 232 G C 1.120 175.971 174.900 -0.081 0.000 1.449 232 G CA 0.189 45.263 45.100 -0.044 0.000 1.065 232 G HN 0.118 nan 8.290 nan 0.000 0.575 233 V N -3.010 116.861 119.914 -0.071 0.000 3.306 233 V HA 0.237 4.357 4.120 0.000 0.000 0.264 233 V C 0.564 176.592 176.094 -0.110 0.000 1.149 233 V CA -0.180 62.051 62.300 -0.115 0.000 1.143 233 V CB -1.319 30.407 31.823 -0.161 0.000 0.767 233 V HN 0.381 nan 8.190 nan 0.000 0.476 234 c N 0.769 119.311 118.600 -0.097 0.000 2.707 234 c HA 0.610 5.180 4.570 0.000 0.000 0.313 234 c C -0.353 173.672 174.090 -0.108 0.000 1.209 234 c CA -0.608 55.669 56.329 -0.086 0.000 1.635 234 c CB 1.463 43.928 42.510 -0.073 0.000 2.206 234 c HN 0.604 nan 8.230 nan 0.000 0.485 235 D N 1.202 121.573 120.400 -0.047 0.000 2.393 235 D HA 0.199 4.839 4.640 0.000 0.000 0.232 235 D C 0.960 177.323 176.300 0.105 0.000 1.192 235 D CA 0.127 54.108 54.000 -0.033 0.000 0.882 235 D CB 0.549 41.376 40.800 0.045 0.000 1.038 235 D HN 0.432 nan 8.370 nan 0.000 0.499 236 K N 2.473 122.870 120.400 -0.005 0.000 2.057 236 K HA -0.104 4.216 4.320 0.000 0.000 0.206 236 K C 1.142 177.871 176.600 0.215 0.000 1.050 236 K CA 0.825 57.164 56.287 0.087 0.000 0.935 236 K CB 0.091 32.647 32.500 0.093 0.000 0.715 236 K HN 0.338 nan 8.250 nan 0.000 0.439 237 N N -0.072 118.733 118.700 0.176 0.000 2.250 237 N HA -0.022 4.718 4.740 0.000 0.000 0.181 237 N C 0.766 176.240 175.510 -0.059 0.000 1.017 237 N CA 1.128 54.251 53.050 0.121 0.000 0.866 237 N CB -0.098 38.484 38.487 0.158 0.000 0.985 237 N HN 0.312 nan 8.380 nan 0.000 0.429 238 G N -0.075 108.566 108.800 -0.266 0.000 2.814 238 G HA2 -0.259 3.701 3.960 0.000 0.000 0.677 238 G HA3 -0.259 3.701 3.960 0.000 0.000 0.677 238 G C -0.322 174.362 174.900 -0.361 0.000 1.429 238 G CA -0.284 44.391 45.100 -0.708 0.000 0.868 238 G HN 0.486 nan 8.290 nan 0.000 0.553 239 c N 2.530 120.825 118.600 -0.508 0.000 2.168 239 c HA 0.735 5.305 4.570 0.000 0.000 0.333 239 c C 1.310 175.315 174.090 -0.142 0.000 1.106 239 c CA 0.483 56.556 56.329 -0.427 0.000 1.574 239 c CB -1.286 40.679 42.510 -0.909 0.000 2.055 239 c HN 1.686 nan 8.230 nan 0.000 0.473 240 G N 5.471 114.288 108.800 0.028 0.000 2.415 240 G HA2 0.390 4.350 3.960 0.000 0.000 0.269 240 G HA3 0.390 4.350 3.960 0.000 0.000 0.269 240 G C -0.861 174.214 174.900 0.291 0.000 1.209 240 G CA -0.331 44.815 45.100 0.077 0.000 0.835 240 G HN 0.914 nan 8.290 nan 0.000 0.534 241 W N 4.253 125.476 121.300 -0.128 0.000 2.587 241 W HA 0.479 5.139 4.660 0.000 0.000 0.324 241 W C -1.387 175.147 176.519 0.025 0.000 1.008 241 W CA -0.902 56.432 57.345 -0.019 0.000 1.265 241 W CB 1.733 31.105 29.460 -0.146 0.000 1.328 241 W HN 0.500 nan 8.180 nan 0.000 0.432 242 N N 4.660 123.253 118.700 -0.179 0.000 2.397 242 N HA 0.064 4.804 4.740 0.000 0.000 0.291 242 N C 0.814 176.069 175.510 -0.426 0.000 1.065 242 N CA -0.249 52.712 53.050 -0.148 0.000 0.884 242 N CB 1.072 39.629 38.487 0.116 0.000 1.551 242 N HN 0.584 nan 8.380 nan 0.000 0.487 243 N N 2.891 121.147 118.700 -0.740 0.000 2.137 243 N HA -0.237 4.503 4.740 0.000 0.000 0.190 243 N C 0.853 175.943 175.510 -0.700 0.000 1.017 243 N CA 1.553 53.795 53.050 -1.347 0.000 0.859 243 N CB -0.479 37.018 38.487 -1.649 0.000 1.002 243 N HN 0.563 nan 8.380 nan 0.000 0.428 244 Y N 1.349 121.451 120.300 -0.330 0.000 2.181 244 Y HA -0.002 4.548 4.550 0.000 0.000 0.288 244 Y C 2.717 178.529 175.900 -0.146 0.000 1.146 244 Y CA 1.188 59.175 58.100 -0.188 0.000 1.164 244 Y CB -0.226 38.167 38.460 -0.111 0.000 0.982 244 Y HN 0.033 nan 8.280 nan 0.000 0.515 245 R N -0.111 120.413 120.500 0.039 0.000 2.237 245 R HA -0.054 4.286 4.340 0.000 0.000 0.219 245 R C 1.199 177.505 176.300 0.009 0.000 1.080 245 R CA 1.315 57.440 56.100 0.043 0.000 0.995 245 R CB -0.273 30.081 30.300 0.090 0.000 0.875 245 R HN 0.343 nan 8.270 nan 0.000 0.462 246 V N -2.200 117.665 119.914 -0.081 0.000 3.121 246 V HA 0.270 4.390 4.120 0.000 0.000 0.344 246 V C 0.025 176.075 176.094 -0.073 0.000 1.390 246 V CA -0.396 61.880 62.300 -0.040 0.000 1.177 246 V CB -0.197 31.606 31.823 -0.033 0.000 1.163 246 V HN 0.301 nan 8.190 nan 0.000 0.484 247 N N -0.052 118.598 118.700 -0.085 0.000 2.780 247 N HA -0.163 4.577 4.740 0.000 0.000 0.248 247 N C -0.612 174.829 175.510 -0.115 0.000 1.102 247 N CA 1.027 54.040 53.050 -0.062 0.000 0.697 247 N CB -1.415 37.069 38.487 -0.005 0.000 1.028 247 N HN 0.547 nan 8.380 nan 0.000 0.554 248 V N 1.484 121.241 119.914 -0.261 0.000 2.304 248 V HA 0.335 4.455 4.120 0.000 0.000 0.278 248 V C 1.394 177.244 176.094 -0.407 0.000 1.018 248 V CA 0.143 62.264 62.300 -0.299 0.000 0.814 248 V CB 1.085 32.650 31.823 -0.430 0.000 1.021 248 V HN 0.478 nan 8.190 nan 0.000 0.440 249 T N -1.451 112.950 114.554 -0.255 0.000 3.086 249 T HA 0.025 4.375 4.350 0.000 0.000 0.250 249 T C 0.749 175.381 174.700 -0.114 0.000 1.074 249 T CA 0.533 62.456 62.100 -0.295 0.000 0.988 249 T CB -0.063 68.802 68.868 -0.005 0.000 0.988 249 T HN 0.654 nan 8.240 nan 0.000 0.530 250 D N -0.570 119.800 120.400 -0.050 0.000 2.440 250 D HA 0.047 4.687 4.640 0.000 0.000 0.216 250 D C 0.980 177.383 176.300 0.172 0.000 1.150 250 D CA -0.579 53.431 54.000 0.017 0.000 0.832 250 D CB -0.552 40.190 40.800 -0.097 0.000 0.992 250 D HN 0.379 nan 8.370 nan 0.000 0.502 251 Y N 0.763 121.058 120.300 -0.007 0.000 2.314 251 Y HA 0.118 4.668 4.550 0.000 0.000 0.294 251 Y C -0.345 175.613 175.900 0.096 0.000 1.119 251 Y CA 0.582 58.697 58.100 0.026 0.000 1.179 251 Y CB 0.268 38.662 38.460 -0.111 0.000 1.025 251 Y HN 0.000 nan 8.280 nan 0.000 0.541 252 Y N 0.162 120.434 120.300 -0.048 0.000 2.396 252 Y HA 0.588 5.138 4.550 0.000 0.000 0.332 252 Y C -0.282 175.236 175.900 -0.637 0.000 1.034 252 Y CA -0.341 57.572 58.100 -0.311 0.000 1.057 252 Y CB 1.481 39.828 38.460 -0.188 0.000 1.220 252 Y HN 0.114 nan 8.280 nan 0.000 0.440 253 G N 4.207 112.225 108.800 -1.304 0.000 2.322 253 G HA2 0.248 4.208 3.960 0.000 0.000 0.295 253 G HA3 0.248 4.208 3.960 0.000 0.000 0.295 253 G C -1.948 172.301 174.900 -1.084 0.000 1.369 253 G CA -1.412 42.652 45.100 -1.727 0.000 0.821 253 G HN 0.599 nan 8.290 nan 0.000 0.536 254 R N 0.205 120.325 120.500 -0.633 0.000 2.248 254 R HA 0.549 4.889 4.340 0.000 0.000 0.337 254 R C 0.461 176.806 176.300 0.076 0.000 1.085 254 R CA 0.886 56.868 56.100 -0.196 0.000 0.934 254 R CB 0.548 30.789 30.300 -0.098 0.000 1.034 254 R HN 1.670 nan 8.270 nan 0.000 0.465 255 G N 1.542 110.405 108.800 0.105 0.000 2.402 255 G HA2 -0.132 3.828 3.960 0.000 0.000 0.666 255 G HA3 -0.132 3.828 3.960 0.000 0.000 0.666 255 G C 0.159 175.155 174.900 0.161 0.000 1.402 255 G CA -0.924 44.276 45.100 0.167 0.000 0.920 255 G HN 0.455 nan 8.290 nan 0.000 0.651 256 E N 0.410 120.644 120.200 0.056 0.000 2.209 256 E HA -0.170 4.180 4.350 0.000 0.000 0.196 256 E C 2.173 178.752 176.600 -0.035 0.000 0.993 256 E CA 1.527 57.933 56.400 0.009 0.000 0.819 256 E CB 0.070 29.765 29.700 -0.008 0.000 0.745 256 E HN 0.822 nan 8.360 nan 0.000 0.477 257 E N 0.303 120.440 120.200 -0.104 0.000 2.511 257 E HA -0.059 4.291 4.350 0.000 0.000 0.196 257 E C 0.020 176.387 176.600 -0.388 0.000 1.066 257 E CA 0.090 56.336 56.400 -0.256 0.000 0.871 257 E CB -0.234 29.247 29.700 -0.366 0.000 0.863 257 E HN 0.076 nan 8.360 nan 0.000 0.520 258 F N 1.382 121.264 119.950 -0.112 0.000 2.425 258 F HA 0.335 4.862 4.527 0.000 0.000 0.331 258 F C 1.640 177.317 175.800 -0.205 0.000 1.085 258 F CA -0.944 56.962 58.000 -0.157 0.000 1.028 258 F CB 1.635 40.513 39.000 -0.203 0.000 1.177 258 F HN -0.330 nan 8.300 nan 0.000 0.487 259 K N 0.665 121.019 120.400 -0.077 0.000 2.057 259 K HA -0.001 4.319 4.320 0.000 0.000 0.207 259 K C -0.031 176.383 176.600 -0.309 0.000 1.049 259 K CA 1.063 57.225 56.287 -0.209 0.000 0.931 259 K CB -0.027 32.281 32.500 -0.319 0.000 0.714 259 K HN 0.232 nan 8.250 nan 0.000 0.440 260 V N 2.799 122.430 119.914 -0.472 0.000 2.350 260 V HA 0.092 4.212 4.120 0.000 0.000 0.276 260 V C -0.497 175.283 176.094 -0.524 0.000 1.028 260 V CA -0.998 60.956 62.300 -0.577 0.000 0.860 260 V CB 1.105 32.408 31.823 -0.866 0.000 0.990 260 V HN 0.199 nan 8.190 nan 0.000 0.453 261 N N 3.427 121.911 118.700 -0.360 0.000 2.439 261 N HA 0.126 4.866 4.740 0.000 0.000 0.249 261 N C 1.104 176.466 175.510 -0.247 0.000 1.003 261 N CA -0.035 52.874 53.050 -0.234 0.000 0.942 261 N CB 1.623 40.063 38.487 -0.079 0.000 1.115 261 N HN 0.730 nan 8.380 nan 0.000 0.505 262 T N 1.042 115.394 114.554 -0.336 0.000 3.160 262 T HA 0.014 4.364 4.350 0.000 0.000 0.257 262 T C 1.371 176.080 174.700 0.015 0.000 1.147 262 T CA 0.067 62.083 62.100 -0.139 0.000 1.064 262 T CB -0.103 68.591 68.868 -0.289 0.000 0.949 262 T HN 0.266 nan 8.240 nan 0.000 0.526 263 L N 0.261 121.478 121.223 -0.010 0.000 2.478 263 L HA 0.420 4.760 4.340 0.000 0.000 0.223 263 L C 0.791 177.695 176.870 0.057 0.000 1.140 263 L CA 1.008 55.862 54.840 0.023 0.000 0.842 263 L CB -0.583 41.483 42.059 0.011 0.000 0.953 263 L HN 0.313 nan 8.230 nan 0.000 0.452 264 K N -1.033 119.423 120.400 0.093 0.000 2.443 264 K HA 0.456 4.776 4.320 0.000 0.000 0.251 264 K C -2.492 174.236 176.600 0.213 0.000 0.972 264 K CA -2.047 54.309 56.287 0.116 0.000 0.833 264 K CB 1.643 34.198 32.500 0.092 0.000 1.317 264 K HN -0.339 nan 8.250 nan 0.000 0.441 265 P HA 0.061 nan 4.420 nan 0.000 0.268 265 P C -1.055 176.363 177.300 0.197 0.000 1.208 265 P CA 0.068 63.208 63.100 0.067 0.000 0.777 265 P CB 0.203 31.908 31.700 0.008 0.000 0.875 266 F N -2.792 117.179 119.950 0.036 0.000 2.779 266 F HA 0.678 5.205 4.527 0.000 0.000 0.316 266 F C -1.108 174.688 175.800 -0.007 0.000 1.164 266 F CA -0.966 57.056 58.000 0.036 0.000 0.924 266 F CB 0.564 39.603 39.000 0.065 0.000 1.348 266 F HN 0.008 nan 8.300 nan 0.000 0.467 267 T N 1.564 116.238 114.554 0.201 0.000 2.829 267 T HA 0.656 5.006 4.350 0.000 0.000 0.280 267 T C -1.165 173.494 174.700 -0.067 0.000 0.999 267 T CA -0.598 61.471 62.100 -0.052 0.000 0.983 267 T CB 1.765 70.616 68.868 -0.028 0.000 0.968 267 T HN 0.576 nan 8.240 nan 0.000 0.446 268 V N 4.008 123.640 119.914 -0.470 0.000 2.384 268 V HA 0.496 4.616 4.120 0.000 0.000 0.287 268 V C -0.244 175.466 176.094 -0.639 0.000 1.020 268 V CA -0.714 61.224 62.300 -0.604 0.000 0.850 268 V CB 1.556 32.800 31.823 -0.964 0.000 0.987 268 V HN 0.686 nan 8.190 nan 0.000 0.436 269 V N 3.967 123.420 119.914 -0.767 0.000 2.459 269 V HA 0.636 4.756 4.120 0.000 0.000 0.295 269 V C 0.080 175.767 176.094 -0.679 0.000 1.029 269 V CA -0.260 61.568 62.300 -0.786 0.000 0.874 269 V CB 2.138 33.092 31.823 -1.448 0.000 0.985 269 V HN 0.937 nan 8.190 nan 0.000 0.438 270 T N 4.848 119.200 114.554 -0.337 0.000 2.881 270 T HA 0.485 4.835 4.350 0.000 0.000 0.291 270 T C -0.736 173.792 174.700 -0.287 0.000 0.990 270 T CA -0.592 61.304 62.100 -0.339 0.000 0.976 270 T CB 1.415 70.175 68.868 -0.180 0.000 0.970 270 T HN 0.675 nan 8.240 nan 0.000 0.438 271 Q N 1.846 121.444 119.800 -0.337 0.000 2.316 271 Q HA 0.501 4.841 4.340 0.000 0.000 0.264 271 Q C -1.173 174.639 176.000 -0.315 0.000 0.987 271 Q CA -0.671 55.060 55.803 -0.120 0.000 0.852 271 Q CB 1.843 30.640 28.738 0.098 0.000 1.287 271 Q HN 0.578 nan 8.270 nan 0.000 0.448 272 F N 2.821 122.826 119.950 0.090 0.000 2.291 272 F HA 0.299 4.826 4.527 0.000 0.000 0.368 272 F C -0.302 175.513 175.800 0.026 0.000 1.085 272 F CA -0.562 57.471 58.000 0.055 0.000 1.165 272 F CB 0.456 39.507 39.000 0.084 0.000 1.429 272 F HN 0.259 nan 8.300 nan 0.000 0.503 273 L N 3.707 124.985 121.223 0.091 0.000 2.369 273 L HA 0.551 4.891 4.340 0.000 0.000 0.279 273 L C 0.473 177.364 176.870 0.035 0.000 1.108 273 L CA -0.365 54.499 54.840 0.040 0.000 0.852 273 L CB 0.420 42.471 42.059 -0.013 0.000 1.169 273 L HN 0.590 nan 8.230 nan 0.000 0.452 274 A N 3.300 126.129 122.820 0.016 0.000 2.311 274 A HA 0.654 4.974 4.320 0.000 0.000 0.334 274 A C -0.256 177.322 177.584 -0.010 0.000 1.139 274 A CA -0.833 51.209 52.037 0.008 0.000 0.830 274 A CB 1.049 20.047 19.000 -0.003 0.000 1.234 274 A HN 0.767 nan 8.150 nan 0.000 0.483 275 N N 0.162 118.859 118.700 -0.005 0.000 2.366 275 N HA 0.187 4.927 4.740 0.000 0.000 0.277 275 N C 0.519 176.021 175.510 -0.013 0.000 1.275 275 N CA -0.305 52.739 53.050 -0.009 0.000 0.964 275 N CB 0.185 38.669 38.487 -0.004 0.000 1.167 275 N HN 0.591 nan 8.380 nan 0.000 0.568 276 R N -1.020 119.473 120.500 -0.011 0.000 2.148 276 R HA 0.093 4.433 4.340 0.000 0.000 0.227 276 R C 1.476 177.771 176.300 -0.007 0.000 1.103 276 R CA 0.887 56.980 56.100 -0.012 0.000 0.983 276 R CB -0.133 30.162 30.300 -0.009 0.000 0.874 276 R HN 0.509 nan 8.270 nan 0.000 0.451 277 R N -0.473 120.025 120.500 -0.004 0.000 2.323 277 R HA 0.047 4.387 4.340 0.000 0.000 0.198 277 R C 0.898 177.199 176.300 0.002 0.000 0.988 277 R CA 0.602 56.702 56.100 -0.000 0.000 1.041 277 R CB 0.390 30.690 30.300 0.000 0.000 0.926 277 R HN 0.379 nan 8.270 nan 0.000 0.476 278 G N 0.857 109.656 108.800 -0.000 0.000 2.157 278 G HA2 -0.228 3.732 3.960 0.000 0.000 0.248 278 G HA3 -0.228 3.732 3.960 0.000 0.000 0.248 278 G C -0.287 174.621 174.900 0.013 0.000 0.979 278 G CA -0.271 44.833 45.100 0.006 0.000 0.650 278 G HN 0.052 nan 8.290 nan 0.000 0.529 279 K N 0.218 120.624 120.400 0.010 0.000 2.201 279 K HA 0.571 4.891 4.320 0.000 0.000 0.278 279 K C 0.284 176.898 176.600 0.023 0.000 1.027 279 K CA -1.209 55.086 56.287 0.014 0.000 0.909 279 K CB 1.795 34.299 32.500 0.007 0.000 1.062 279 K HN 0.274 nan 8.250 nan 0.000 0.465 280 L N 2.871 124.117 121.223 0.037 0.000 2.462 280 L HA -0.008 4.332 4.340 0.000 0.000 0.272 280 L C 0.909 177.808 176.870 0.048 0.000 1.166 280 L CA 1.178 56.055 54.840 0.062 0.000 0.880 280 L CB 0.181 42.295 42.059 0.092 0.000 1.142 280 L HN 0.674 nan 8.230 nan 0.000 0.473 281 E N 3.547 123.770 120.200 0.039 0.000 2.367 281 E HA 0.193 4.543 4.350 0.000 0.000 0.204 281 E C -0.312 176.293 176.600 0.008 0.000 0.840 281 E CA 0.062 56.475 56.400 0.022 0.000 1.051 281 E CB 0.724 30.425 29.700 0.002 0.000 1.051 281 E HN 0.527 nan 8.360 nan 0.000 0.509 282 K N 0.884 121.276 120.400 -0.013 0.000 2.508 282 K HA 0.539 4.859 4.320 0.000 0.000 0.260 282 K C -0.878 175.659 176.600 -0.105 0.000 0.949 282 K CA -0.581 55.658 56.287 -0.080 0.000 0.834 282 K CB 2.730 35.151 32.500 -0.132 0.000 1.365 282 K HN -0.089 nan 8.250 nan 0.000 0.437 283 I N 1.282 121.721 120.570 -0.218 0.000 2.436 283 I HA 0.251 4.421 4.170 0.000 0.000 0.289 283 I C -0.384 175.497 176.117 -0.394 0.000 1.010 283 I CA -0.640 60.467 61.300 -0.322 0.000 1.098 283 I CB 1.695 39.501 38.000 -0.325 0.000 1.266 283 I HN 0.475 nan 8.210 nan 0.000 0.434 284 H N 6.150 124.942 119.070 -0.463 0.000 2.547 284 H HA 0.550 5.106 4.556 0.000 0.000 0.342 284 H C -1.181 173.943 175.328 -0.341 0.000 1.048 284 H CA -1.028 54.779 56.048 -0.400 0.000 1.204 284 H CB 1.625 31.255 29.762 -0.220 0.000 1.493 284 H HN 0.517 nan 8.280 nan 0.000 0.511 285 R N 5.253 125.472 120.500 -0.468 0.000 2.445 285 R HA 0.341 4.681 4.340 0.000 0.000 0.308 285 R C -1.777 174.250 176.300 -0.455 0.000 0.961 285 R CA -0.451 55.360 56.100 -0.483 0.000 0.862 285 R CB 0.120 30.280 30.300 -0.233 0.000 1.144 285 R HN 0.451 nan 8.270 nan 0.000 0.447 286 F N 0.950 120.511 119.950 -0.649 0.000 2.685 286 F HA 0.651 5.178 4.527 0.000 0.000 0.315 286 F C -1.643 173.849 175.800 -0.512 0.000 1.126 286 F CA -1.337 56.414 58.000 -0.414 0.000 0.950 286 F CB 1.025 39.821 39.000 -0.340 0.000 1.360 286 F HN 0.340 nan 8.300 nan 0.000 0.469 287 Y N -0.081 120.298 120.300 0.130 0.000 2.602 287 Y HA 0.779 5.329 4.550 0.000 0.000 0.342 287 Y C -0.837 175.112 175.900 0.082 0.000 1.029 287 Y CA -1.493 56.631 58.100 0.040 0.000 1.080 287 Y CB 2.254 40.774 38.460 0.099 0.000 1.284 287 Y HN 0.546 nan 8.280 nan 0.000 0.485 288 V N 1.684 121.728 119.914 0.217 0.000 2.531 288 V HA 0.491 4.611 4.120 0.000 0.000 0.301 288 V C -1.031 175.179 176.094 0.194 0.000 1.034 288 V CA -0.757 61.648 62.300 0.177 0.000 0.865 288 V CB 1.662 33.563 31.823 0.129 0.000 0.995 288 V HN 0.759 nan 8.190 nan 0.000 0.424 289 Q N 2.565 122.456 119.800 0.152 0.000 2.331 289 Q HA 0.403 4.743 4.340 0.000 0.000 0.272 289 Q C -0.934 175.121 176.000 0.093 0.000 1.062 289 Q CA -0.542 55.343 55.803 0.137 0.000 0.806 289 Q CB 1.746 30.544 28.738 0.100 0.000 1.312 289 Q HN 0.784 nan 8.270 nan 0.000 0.431 290 D N 3.115 123.566 120.400 0.085 0.000 2.708 290 D HA -0.212 4.428 4.640 0.000 0.000 0.236 290 D C 0.607 176.945 176.300 0.062 0.000 1.146 290 D CA 1.817 55.855 54.000 0.063 0.000 0.662 290 D CB -1.278 39.551 40.800 0.048 0.000 1.059 290 D HN 1.105 nan 8.370 nan 0.000 0.428 291 G N -0.609 108.235 108.800 0.073 0.000 2.168 291 G HA2 -0.382 3.578 3.960 0.000 0.000 0.263 291 G HA3 -0.382 3.578 3.960 0.000 0.000 0.263 291 G C 0.281 175.233 174.900 0.087 0.000 0.977 291 G CA 0.901 46.046 45.100 0.075 0.000 0.659 291 G HN 0.503 nan 8.290 nan 0.000 0.533 292 K N -0.044 120.411 120.400 0.091 0.000 2.244 292 K HA 0.584 4.904 4.320 0.000 0.000 0.260 292 K C 0.197 176.872 176.600 0.124 0.000 0.951 292 K CA -0.883 55.460 56.287 0.094 0.000 0.826 292 K CB 2.574 35.116 32.500 0.070 0.000 1.108 292 K HN 0.003 nan 8.250 nan 0.000 0.433 293 V N 4.832 124.827 119.914 0.136 0.000 2.555 293 V HA 0.155 4.275 4.120 0.000 0.000 0.286 293 V C 0.036 176.217 176.094 0.146 0.000 1.044 293 V CA -0.148 62.250 62.300 0.163 0.000 1.026 293 V CB 0.500 32.408 31.823 0.142 0.000 0.981 293 V HN 0.576 nan 8.190 nan 0.000 0.480 294 I N 5.090 125.782 120.570 0.204 0.000 2.359 294 I HA 0.310 4.480 4.170 0.000 0.000 0.284 294 I C 0.502 176.801 176.117 0.304 0.000 1.018 294 I CA -0.307 61.116 61.300 0.204 0.000 1.173 294 I CB 0.985 39.071 38.000 0.144 0.000 1.326 294 I HN 0.544 nan 8.210 nan 0.000 0.462 295 E N 3.303 123.637 120.200 0.224 0.000 2.409 295 E HA 0.083 4.433 4.350 0.000 0.000 0.257 295 E C 0.190 176.981 176.600 0.319 0.000 1.150 295 E CA -0.040 56.465 56.400 0.176 0.000 0.942 295 E CB 0.937 30.697 29.700 0.099 0.000 0.979 295 E HN 0.495 nan 8.360 nan 0.000 0.447 296 S N 0.624 116.425 115.700 0.170 0.000 2.584 296 S HA 0.171 4.641 4.470 0.000 0.000 0.270 296 S C -0.138 174.386 174.600 -0.126 0.000 1.346 296 S CA -0.677 57.514 58.200 -0.016 0.000 1.018 296 S CB -0.004 63.079 63.200 -0.196 0.000 0.899 296 S HN 0.320 nan 8.310 nan 0.000 0.542 297 F N 1.867 121.668 119.950 -0.248 0.000 2.403 297 F HA 0.577 5.104 4.527 0.000 0.000 0.320 297 F C -0.391 175.287 175.800 -0.203 0.000 1.176 297 F CA -1.194 56.660 58.000 -0.242 0.000 1.206 297 F CB -0.045 38.632 39.000 -0.537 0.000 1.235 297 F HN 0.421 nan 8.300 nan 0.000 0.565 298 Y N -0.063 120.265 120.300 0.048 0.000 2.419 298 Y HA 0.370 4.920 4.550 0.000 0.000 0.328 298 Y C 0.849 176.772 175.900 0.038 0.000 1.162 298 Y CA -0.672 57.360 58.100 -0.113 0.000 1.174 298 Y CB 1.610 39.875 38.460 -0.325 0.000 1.228 298 Y HN 0.912 nan 8.280 nan 0.000 0.473 299 T N -1.001 113.636 114.554 0.139 0.000 2.791 299 T HA 0.035 4.385 4.350 0.000 0.000 0.323 299 T C 0.166 174.990 174.700 0.206 0.000 1.082 299 T CA -0.215 61.983 62.100 0.164 0.000 1.084 299 T CB 0.340 69.338 68.868 0.218 0.000 0.992 299 T HN 0.693 nan 8.240 nan 0.000 0.547 300 N N -0.323 118.469 118.700 0.155 0.000 2.577 300 N HA 0.170 4.910 4.740 0.000 0.000 0.285 300 N C -1.156 174.416 175.510 0.104 0.000 1.658 300 N CA -0.482 52.657 53.050 0.149 0.000 0.865 300 N CB 0.334 38.880 38.487 0.098 0.000 1.419 300 N HN 0.785 nan 8.380 nan 0.000 0.495 301 K N 0.866 121.339 120.400 0.123 0.000 2.482 301 K HA 0.257 4.577 4.320 0.000 0.000 0.251 301 K C -0.822 175.836 176.600 0.096 0.000 0.936 301 K CA -0.652 55.690 56.287 0.091 0.000 0.791 301 K CB 1.349 33.896 32.500 0.077 0.000 1.213 301 K HN 0.195 nan 8.250 nan 0.000 0.428 302 E N 2.458 122.700 120.200 0.070 0.000 2.465 302 E HA 0.177 4.527 4.350 0.000 0.000 0.260 302 E C 0.737 177.371 176.600 0.058 0.000 0.980 302 E CA 1.153 57.589 56.400 0.060 0.000 0.927 302 E CB 0.500 30.226 29.700 0.042 0.000 0.934 302 E HN 0.785 nan 8.360 nan 0.000 0.459 303 G N 1.943 110.780 108.800 0.060 0.000 2.195 303 G HA2 -0.233 3.727 3.960 0.000 0.000 0.246 303 G HA3 -0.233 3.727 3.960 0.000 0.000 0.246 303 G C -0.035 174.903 174.900 0.063 0.000 0.984 303 G CA 0.019 45.149 45.100 0.051 0.000 0.633 303 G HN 0.707 nan 8.290 nan 0.000 0.525 304 V N 2.356 122.329 119.914 0.098 0.000 2.417 304 V HA 0.547 4.667 4.120 0.000 0.000 0.291 304 V C -1.762 174.453 176.094 0.202 0.000 1.024 304 V CA -1.734 60.649 62.300 0.139 0.000 0.861 304 V CB 1.737 33.667 31.823 0.179 0.000 0.985 304 V HN 0.127 nan 8.190 nan 0.000 0.436 305 P HA -0.025 nan 4.420 nan 0.000 0.265 305 P C -0.851 176.638 177.300 0.316 0.000 1.187 305 P CA 0.056 63.304 63.100 0.246 0.000 0.766 305 P CB 0.145 31.982 31.700 0.228 0.000 0.820 306 Y N 2.776 123.185 120.300 0.182 0.000 2.480 306 Y HA 0.402 4.952 4.550 0.000 0.000 0.341 306 Y C 0.332 176.397 175.900 0.274 0.000 1.031 306 Y CA 0.920 59.150 58.100 0.217 0.000 1.295 306 Y CB 0.271 38.815 38.460 0.140 0.000 1.162 306 Y HN 0.369 nan 8.280 nan 0.000 0.523 307 T N 4.679 119.205 114.554 -0.047 0.000 2.893 307 T HA 0.203 4.553 4.350 0.000 0.000 0.337 307 T C -0.641 173.881 174.700 -0.296 0.000 1.587 307 T CA -0.716 61.341 62.100 -0.071 0.000 1.066 307 T CB 0.568 69.446 68.868 0.016 0.000 1.414 307 T HN 0.727 nan 8.240 nan 0.000 0.488 308 N N 2.885 121.223 118.700 -0.603 0.000 2.235 308 N HA 0.321 5.061 4.740 0.000 0.000 0.231 308 N C -0.260 174.901 175.510 -0.582 0.000 1.177 308 N CA -0.281 52.320 53.050 -0.749 0.000 0.874 308 N CB 0.126 37.809 38.487 -1.341 0.000 1.097 308 N HN 0.575 nan 8.380 nan 0.000 0.518 309 M N 0.200 119.393 119.600 -0.678 0.000 2.569 309 M HA 0.440 4.920 4.480 0.000 0.000 0.279 309 M C -1.047 174.637 176.300 -1.026 0.000 1.253 309 M CA -0.723 54.053 55.300 -0.874 0.000 0.867 309 M CB 2.776 35.066 32.600 -0.515 0.000 1.727 309 M HN -0.220 nan 8.290 nan 0.000 0.467 310 I N 2.267 122.193 120.570 -1.073 0.000 2.474 310 I HA 0.229 4.399 4.170 0.000 0.000 0.287 310 I C -0.578 175.380 176.117 -0.264 0.000 1.048 310 I CA 0.371 61.249 61.300 -0.704 0.000 1.383 310 I CB 0.500 38.155 38.000 -0.576 0.000 1.412 310 I HN 0.673 nan 8.210 nan 0.000 0.531 311 D N 2.587 122.974 120.400 -0.022 0.000 2.692 311 D HA 0.161 4.801 4.640 0.000 0.000 0.303 311 D C -0.030 176.374 176.300 0.172 0.000 1.278 311 D CA -0.572 53.464 54.000 0.059 0.000 0.852 311 D CB 0.485 41.294 40.800 0.014 0.000 1.375 311 D HN 0.218 nan 8.370 nan 0.000 0.453 312 D N -0.259 120.234 120.400 0.155 0.000 2.149 312 D HA -0.156 4.484 4.640 0.000 0.000 0.198 312 D C 1.439 177.827 176.300 0.146 0.000 0.990 312 D CA 1.371 55.476 54.000 0.174 0.000 0.839 312 D CB 0.103 40.971 40.800 0.112 0.000 0.948 312 D HN 0.617 nan 8.370 nan 0.000 0.460 313 E N -0.731 119.547 120.200 0.130 0.000 2.051 313 E HA -0.192 4.158 4.350 0.000 0.000 0.192 313 E C 2.038 178.722 176.600 0.141 0.000 0.991 313 E CA 0.656 57.128 56.400 0.119 0.000 0.799 313 E CB -0.195 29.577 29.700 0.120 0.000 0.748 313 E HN 0.270 nan 8.360 nan 0.000 0.449 314 F N 1.008 120.995 119.950 0.062 0.000 2.102 314 F HA -0.247 4.280 4.527 0.000 0.000 0.298 314 F C 2.294 178.135 175.800 0.069 0.000 1.105 314 F CA 1.644 59.693 58.000 0.082 0.000 1.239 314 F CB -0.537 38.520 39.000 0.095 0.000 0.991 314 F HN 0.143 nan 8.300 nan 0.000 0.474 315 c N 0.417 119.037 118.600 0.033 0.000 2.429 315 c HA -0.166 4.404 4.570 0.000 0.000 0.277 315 c C 2.701 176.739 174.090 -0.087 0.000 1.262 315 c CA 1.382 57.654 56.329 -0.097 0.000 1.733 315 c CB -1.344 41.184 42.510 0.029 0.000 2.010 315 c HN 0.657 nan 8.230 nan 0.000 0.483 316 E N 1.107 121.309 120.200 0.002 0.000 2.072 316 E HA -0.131 4.219 4.350 0.000 0.000 0.191 316 E C 2.181 178.755 176.600 -0.044 0.000 0.985 316 E CA 1.228 57.632 56.400 0.007 0.000 0.801 316 E CB -0.194 29.528 29.700 0.036 0.000 0.750 316 E HN 0.567 nan 8.360 nan 0.000 0.452 317 A N 0.214 122.988 122.820 -0.075 0.000 2.015 317 A HA -0.123 4.197 4.320 0.000 0.000 0.219 317 A C 2.236 179.735 177.584 -0.141 0.000 1.163 317 A CA 1.761 53.750 52.037 -0.080 0.000 0.646 317 A CB -0.732 18.240 19.000 -0.047 0.000 0.806 317 A HN 0.438 nan 8.150 nan 0.000 0.448 318 T N -4.075 110.311 114.554 -0.279 0.000 3.219 318 T HA 0.415 4.765 4.350 0.000 0.000 0.249 318 T C 1.199 175.817 174.700 -0.137 0.000 1.099 318 T CA 0.882 62.822 62.100 -0.267 0.000 0.988 318 T CB -0.117 68.441 68.868 -0.517 0.000 0.999 318 T HN 1.627 nan 8.240 nan 0.000 0.550 319 G N 1.297 110.047 108.800 -0.084 0.000 2.137 319 G HA2 -0.267 3.693 3.960 0.000 0.000 0.237 319 G HA3 -0.267 3.693 3.960 0.000 0.000 0.237 319 G C 0.272 175.176 174.900 0.007 0.000 1.002 319 G CA -0.018 45.070 45.100 -0.020 0.000 0.702 319 G HN 0.656 nan 8.290 nan 0.000 0.515 320 S N 0.267 115.959 115.700 -0.014 0.000 4.183 320 S HA 0.268 4.738 4.470 0.000 0.000 0.195 320 S C 1.647 176.304 174.600 0.095 0.000 1.421 320 S CA 0.318 58.536 58.200 0.031 0.000 0.920 320 S CB 0.780 63.956 63.200 -0.040 0.000 1.525 320 S HN 0.633 nan 8.310 nan 0.000 0.447 321 R N 2.332 122.878 120.500 0.076 0.000 2.070 321 R HA -0.096 4.244 4.340 0.000 0.000 0.233 321 R C 1.505 177.826 176.300 0.034 0.000 1.137 321 R CA 1.204 57.340 56.100 0.061 0.000 0.945 321 R CB -0.035 30.306 30.300 0.069 0.000 0.845 321 R HN 0.187 nan 8.270 nan 0.000 0.430 322 K N 0.008 120.406 120.400 -0.004 0.000 2.097 322 K HA -0.199 4.121 4.320 0.000 0.000 0.206 322 K C 1.923 178.514 176.600 -0.015 0.000 1.049 322 K CA 1.304 57.541 56.287 -0.084 0.000 0.933 322 K CB -0.830 31.512 32.500 -0.263 0.000 0.717 322 K HN 0.324 nan 8.250 nan 0.000 0.442 323 Y N 1.782 122.033 120.300 -0.083 0.000 2.081 323 Y HA -0.277 4.273 4.550 0.000 0.000 0.280 323 Y C 2.177 178.050 175.900 -0.045 0.000 1.163 323 Y CA 1.836 59.899 58.100 -0.062 0.000 1.135 323 Y CB -0.160 38.268 38.460 -0.052 0.000 0.970 323 Y HN -0.089 nan 8.280 nan 0.000 0.498 324 M N 0.341 119.955 119.600 0.022 0.000 2.117 324 M HA -0.188 4.292 4.480 0.000 0.000 0.262 324 M C 1.957 178.195 176.300 -0.105 0.000 1.065 324 M CA 1.790 57.052 55.300 -0.063 0.000 1.114 324 M CB -1.276 31.346 32.600 0.037 0.000 1.361 324 M HN 0.416 nan 8.290 nan 0.000 0.408 325 E N 0.180 120.336 120.200 -0.073 0.000 2.150 325 E HA -0.084 4.266 4.350 0.000 0.000 0.193 325 E C 1.657 178.191 176.600 -0.110 0.000 0.985 325 E CA 0.772 57.125 56.400 -0.079 0.000 0.814 325 E CB -0.163 29.499 29.700 -0.063 0.000 0.752 325 E HN 0.449 nan 8.360 nan 0.000 0.466 326 L N -0.455 120.686 121.223 -0.137 0.000 2.629 326 L HA 0.259 4.599 4.340 0.000 0.000 0.230 326 L C 1.294 178.060 176.870 -0.172 0.000 1.151 326 L CA 0.272 55.027 54.840 -0.142 0.000 0.924 326 L CB 0.478 42.460 42.059 -0.129 0.000 1.137 326 L HN 0.300 nan 8.230 nan 0.000 0.457 327 G N -1.649 107.025 108.800 -0.210 0.000 3.033 327 G HA2 0.116 4.076 3.960 0.000 0.000 0.208 327 G HA3 0.116 4.076 3.960 0.000 0.000 0.208 327 G C 0.470 175.192 174.900 -0.296 0.000 1.006 327 G CA -0.136 44.837 45.100 -0.212 0.000 0.808 327 G HN 0.517 nan 8.290 nan 0.000 0.499 328 A N -0.997 121.502 122.820 -0.535 0.000 6.366 328 A HA -0.016 4.304 4.320 0.000 0.000 0.248 328 A C 1.596 178.869 177.584 -0.518 0.000 2.181 328 A CA 2.005 53.635 52.037 -0.678 0.000 0.702 328 A CB -1.597 17.253 19.000 -0.250 0.000 1.003 328 A HN 1.381 nan 8.150 nan 0.000 0.367 329 T N 0.024 114.488 114.554 -0.150 0.000 2.788 329 T HA -0.163 4.187 4.350 0.000 0.000 0.268 329 T C 1.974 176.681 174.700 0.011 0.000 1.044 329 T CA 2.062 64.201 62.100 0.065 0.000 1.139 329 T CB -0.249 68.711 68.868 0.154 0.000 0.867 329 T HN 0.732 nan 8.240 nan 0.000 0.454 330 Q N 0.561 120.345 119.800 -0.027 0.000 2.084 330 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 330 Q C 2.555 178.529 176.000 -0.044 0.000 0.978 330 Q CA 1.750 57.539 55.803 -0.024 0.000 0.844 330 Q CB -0.524 28.196 28.738 -0.030 0.000 0.898 330 Q HN 0.562 nan 8.270 nan 0.000 0.426 331 G N 0.767 109.512 108.800 -0.090 0.000 2.408 331 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 331 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 331 G C 1.327 176.186 174.900 -0.067 0.000 1.150 331 G CA 0.861 45.907 45.100 -0.091 0.000 0.776 331 G HN 0.402 nan 8.290 nan 0.000 0.542 332 M N 1.606 121.172 119.600 -0.056 0.000 2.117 332 M HA 0.109 4.589 4.480 0.000 0.000 0.262 332 M C 2.461 178.766 176.300 0.009 0.000 1.065 332 M CA 2.055 57.362 55.300 0.013 0.000 1.114 332 M CB -0.658 32.012 32.600 0.117 0.000 1.361 332 M HN 0.101 nan 8.290 nan 0.000 0.408 333 G N -0.731 108.080 108.800 0.019 0.000 2.432 333 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 333 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 333 G C 1.396 176.293 174.900 -0.004 0.000 1.135 333 G CA 1.012 46.121 45.100 0.016 0.000 0.767 333 G HN 0.622 nan 8.290 nan 0.000 0.550 334 E N 0.361 120.554 120.200 -0.012 0.000 2.106 334 E HA 0.028 4.378 4.350 0.000 0.000 0.192 334 E C 2.891 179.477 176.600 -0.024 0.000 0.984 334 E CA 0.666 57.057 56.400 -0.013 0.000 0.806 334 E CB -0.113 29.573 29.700 -0.022 0.000 0.750 334 E HN 0.423 nan 8.360 nan 0.000 0.458 335 A N 1.087 123.884 122.820 -0.040 0.000 1.898 335 A HA -0.128 4.192 4.320 0.000 0.000 0.216 335 A C 2.168 179.700 177.584 -0.086 0.000 1.181 335 A CA 0.887 52.889 52.037 -0.058 0.000 0.620 335 A CB -0.582 18.384 19.000 -0.056 0.000 0.819 335 A HN 0.120 nan 8.150 nan 0.000 0.442 336 L N -0.609 120.556 121.223 -0.097 0.000 2.079 336 L HA -0.177 4.163 4.340 0.000 0.000 0.210 336 L C 2.747 179.564 176.870 -0.088 0.000 1.081 336 L CA 1.782 56.528 54.840 -0.158 0.000 0.752 336 L CB -0.871 41.052 42.059 -0.226 0.000 0.896 336 L HN 0.340 nan 8.230 nan 0.000 0.433 337 T N -0.908 113.645 114.554 -0.002 0.000 2.777 337 T HA -0.130 4.220 4.350 0.000 0.000 0.266 337 T C 2.015 176.813 174.700 0.163 0.000 1.040 337 T CA 0.970 63.132 62.100 0.102 0.000 1.141 337 T CB -0.132 68.784 68.868 0.080 0.000 0.868 337 T HN 0.274 nan 8.240 nan 0.000 0.444 338 R N 0.706 121.237 120.500 0.053 0.000 2.105 338 R HA 0.135 4.475 4.340 0.000 0.000 0.239 338 R C 1.037 177.326 176.300 -0.019 0.000 1.135 338 R CA 0.867 56.996 56.100 0.047 0.000 0.967 338 R CB -0.161 30.135 30.300 -0.008 0.000 0.861 338 R HN 0.471 nan 8.270 nan 0.000 0.442 339 G N 0.195 108.854 108.800 -0.235 0.000 2.957 339 G HA2 0.007 3.967 3.960 0.000 0.000 0.636 339 G HA3 0.007 3.967 3.960 0.000 0.000 0.636 339 G C -0.905 173.789 174.900 -0.343 0.000 1.401 339 G CA -0.933 43.828 45.100 -0.565 0.000 0.941 339 G HN -0.041 nan 8.290 nan 0.000 0.610 340 M N 1.184 120.562 119.600 -0.369 0.000 2.619 340 M HA 0.631 5.112 4.480 0.000 0.000 0.297 340 M C 0.082 176.204 176.300 -0.297 0.000 1.229 340 M CA -1.159 53.968 55.300 -0.288 0.000 0.860 340 M CB 2.693 35.132 32.600 -0.268 0.000 1.741 340 M HN 0.374 nan 8.290 nan 0.000 0.462 341 V N 2.152 121.891 119.914 -0.291 0.000 2.539 341 V HA 0.369 4.489 4.120 0.000 0.000 0.292 341 V C -0.656 175.246 176.094 -0.319 0.000 1.045 341 V CA -0.815 61.294 62.300 -0.319 0.000 0.945 341 V CB 1.691 33.217 31.823 -0.495 0.000 0.993 341 V HN 0.608 nan 8.190 nan 0.000 0.464 342 L N 4.689 125.746 121.223 -0.276 0.000 2.265 342 L HA 0.746 5.086 4.340 0.000 0.000 0.288 342 L C 0.203 176.959 176.870 -0.190 0.000 1.058 342 L CA 0.317 54.987 54.840 -0.284 0.000 0.809 342 L CB 0.622 42.525 42.059 -0.260 0.000 1.179 342 L HN 0.785 nan 8.230 nan 0.000 0.429 343 A N 6.358 128.985 122.820 -0.321 0.000 2.374 343 A HA 0.882 5.202 4.320 0.000 0.000 0.317 343 A C -0.834 176.553 177.584 -0.328 0.000 1.094 343 A CA -0.653 51.222 52.037 -0.269 0.000 0.765 343 A CB 1.156 19.852 19.000 -0.507 0.000 1.268 343 A HN 0.737 nan 8.150 nan 0.000 0.438 344 M N 1.859 121.380 119.600 -0.131 0.000 2.393 344 M HA 0.539 5.019 4.480 0.000 0.000 0.299 344 M C -0.267 176.134 176.300 0.168 0.000 1.103 344 M CA -0.162 55.165 55.300 0.045 0.000 0.910 344 M CB 2.616 35.254 32.600 0.063 0.000 1.659 344 M HN 0.959 nan 8.290 nan 0.000 0.445 345 S N 2.648 118.560 115.700 0.354 0.000 2.656 345 S HA 0.866 5.336 4.470 0.000 0.000 0.273 345 S C -1.326 173.531 174.600 0.428 0.000 1.168 345 S CA -0.912 57.493 58.200 0.341 0.000 0.817 345 S CB 2.007 65.408 63.200 0.334 0.000 1.146 345 S HN 0.822 nan 8.310 nan 0.000 0.475 346 I N 1.814 122.609 120.570 0.375 0.000 2.571 346 I HA 0.697 4.867 4.170 0.000 0.000 0.289 346 I C -2.022 174.297 176.117 0.337 0.000 1.115 346 I CA -0.368 61.107 61.300 0.292 0.000 1.045 346 I CB 1.531 39.626 38.000 0.157 0.000 1.238 346 I HN 0.965 nan 8.210 nan 0.000 0.424 347 W N 6.320 127.549 121.300 -0.118 0.000 3.066 347 W HA 0.546 5.206 4.660 0.000 0.000 0.330 347 W C -2.500 173.919 176.519 -0.168 0.000 1.253 347 W CA -1.027 56.232 57.345 -0.145 0.000 1.187 347 W CB 0.132 29.610 29.460 0.030 0.000 1.434 347 W HN 0.639 nan 8.180 nan 0.000 0.572 348 W N 1.212 122.505 121.300 -0.012 0.000 3.021 348 W HA 0.670 5.330 4.660 0.000 0.000 0.337 348 W C -1.546 175.015 176.519 0.070 0.000 1.171 348 W CA -2.273 54.988 57.345 -0.140 0.000 1.060 348 W CB 0.260 29.647 29.460 -0.121 0.000 1.472 348 W HN 0.268 nan 8.180 nan 0.000 0.594 349 D N 0.550 121.091 120.400 0.234 0.000 2.346 349 D HA 0.119 4.759 4.640 0.000 0.000 0.255 349 D C 0.690 176.985 176.300 -0.008 0.000 1.276 349 D CA -0.388 53.724 54.000 0.186 0.000 0.941 349 D CB 1.368 42.251 40.800 0.139 0.000 1.199 349 D HN 0.463 nan 8.370 nan 0.000 0.537 350 Q N 2.277 122.055 119.800 -0.036 0.000 2.096 350 Q HA -0.030 4.310 4.340 0.000 0.000 0.204 350 Q C 1.870 177.834 176.000 -0.061 0.000 0.982 350 Q CA 2.274 57.998 55.803 -0.132 0.000 0.850 350 Q CB -0.164 28.519 28.738 -0.091 0.000 0.901 350 Q HN 0.612 nan 8.270 nan 0.000 0.422 351 G N -1.337 107.471 108.800 0.013 0.000 2.402 351 G HA2 -0.117 3.843 3.960 0.000 0.000 0.216 351 G HA3 -0.117 3.843 3.960 0.000 0.000 0.216 351 G C 1.076 175.992 174.900 0.026 0.000 1.162 351 G CA 0.644 45.762 45.100 0.030 0.000 0.777 351 G HN 0.501 nan 8.290 nan 0.000 0.539 352 G N -1.062 107.767 108.800 0.048 0.000 3.342 352 G HA2 0.228 4.188 3.960 0.000 0.000 0.252 352 G HA3 0.228 4.188 3.960 0.000 0.000 0.252 352 G C 0.433 175.319 174.900 -0.023 0.000 1.011 352 G CA 0.368 45.495 45.100 0.045 0.000 0.869 352 G HN 0.436 nan 8.290 nan 0.000 0.514 353 N N -0.839 117.816 118.700 -0.075 0.000 2.708 353 N HA -0.264 4.476 4.740 0.000 0.000 0.251 353 N C 0.949 176.337 175.510 -0.202 0.000 1.123 353 N CA 0.446 53.404 53.050 -0.153 0.000 0.739 353 N CB -0.614 37.761 38.487 -0.187 0.000 1.113 353 N HN 0.300 nan 8.380 nan 0.000 0.561 354 M N -0.808 118.675 119.600 -0.194 0.000 2.461 354 M HA -0.229 4.251 4.480 0.000 0.000 0.203 354 M C 0.727 176.689 176.300 -0.563 0.000 0.428 354 M CA 1.096 56.112 55.300 -0.474 0.000 0.509 354 M CB -0.944 31.315 32.600 -0.567 0.000 1.851 354 M HN 0.318 nan 8.290 nan 0.000 0.834 355 E N -0.521 119.522 120.200 -0.261 0.000 2.204 355 E HA -0.173 4.177 4.350 0.000 0.000 0.194 355 E C 1.495 178.046 176.600 -0.080 0.000 0.989 355 E CA 1.773 58.095 56.400 -0.129 0.000 0.824 355 E CB -0.204 29.491 29.700 -0.007 0.000 0.756 355 E HN 0.953 nan 8.360 nan 0.000 0.477 356 W N 0.587 121.876 121.300 -0.017 0.000 2.525 356 W HA -0.067 4.593 4.660 0.000 0.000 0.259 356 W C 1.529 177.987 176.519 -0.102 0.000 1.253 356 W CA 0.146 57.471 57.345 -0.032 0.000 1.262 356 W CB -0.530 28.916 29.460 -0.024 0.000 1.122 356 W HN 0.092 nan 8.180 nan 0.000 0.607 357 L N 2.631 123.330 121.223 -0.873 0.000 2.168 357 L HA 0.012 4.352 4.340 0.000 0.000 0.203 357 L C 1.041 177.677 176.870 -0.390 0.000 1.078 357 L CA 2.561 56.903 54.840 -0.830 0.000 0.780 357 L CB -0.574 40.719 42.059 -1.276 0.000 0.939 357 L HN -0.008 nan 8.230 nan 0.000 0.451 358 D N -3.157 117.039 120.400 -0.340 0.000 2.602 358 D HA 0.141 4.781 4.640 0.000 0.000 0.265 358 D C -0.039 176.138 176.300 -0.205 0.000 1.454 358 D CA -0.289 53.555 54.000 -0.260 0.000 0.795 358 D CB -0.680 39.967 40.800 -0.255 0.000 1.140 358 D HN 0.383 nan 8.370 nan 0.000 0.486 359 H N -0.318 118.604 119.070 -0.246 0.000 2.622 359 H HA 0.627 5.183 4.556 0.000 0.000 0.363 359 H C 1.225 176.467 175.328 -0.144 0.000 1.151 359 H CA 0.870 56.802 56.048 -0.194 0.000 1.184 359 H CB 1.690 31.357 29.762 -0.158 0.000 1.643 359 H HN 0.126 nan 8.280 nan 0.000 0.531 360 G N 3.204 111.367 108.800 -1.061 0.000 2.595 360 G HA2 -0.370 3.590 3.960 0.000 0.000 0.297 360 G HA3 -0.370 3.590 3.960 0.000 0.000 0.297 360 G C 1.015 175.722 174.900 -0.321 0.000 1.181 360 G CA 0.607 45.281 45.100 -0.710 0.000 0.963 360 G HN 0.672 nan 8.290 nan 0.000 0.541 361 E N 1.166 121.257 120.200 -0.183 0.000 2.274 361 E HA 0.251 4.601 4.350 0.000 0.000 0.194 361 E C 2.636 179.209 176.600 -0.046 0.000 0.996 361 E CA 0.851 57.207 56.400 -0.073 0.000 0.840 361 E CB -0.084 29.607 29.700 -0.014 0.000 0.772 361 E HN 0.658 nan 8.360 nan 0.000 0.491 362 A N 0.797 123.558 122.820 -0.098 0.000 2.238 362 A HA 0.370 4.690 4.320 0.000 0.000 0.210 362 A C 0.894 178.322 177.584 -0.260 0.000 1.179 362 A CA 0.794 52.794 52.037 -0.061 0.000 0.827 362 A CB 0.496 19.481 19.000 -0.026 0.000 0.856 362 A HN 0.264 nan 8.150 nan 0.000 0.488 363 G N -1.353 107.097 108.800 -0.583 0.000 2.325 363 G HA2 0.385 4.345 3.960 0.000 0.000 0.295 363 G HA3 0.385 4.345 3.960 0.000 0.000 0.295 363 G C -2.931 171.488 174.900 -0.802 0.000 1.274 363 G CA 0.204 44.593 45.100 -1.186 0.000 0.857 363 G HN -0.177 nan 8.290 nan 0.000 0.499 364 P HA 0.249 nan 4.420 nan 0.000 0.261 364 P C 0.381 177.590 177.300 -0.152 0.000 1.268 364 P CA -0.017 62.910 63.100 -0.289 0.000 0.833 364 P CB 0.097 31.715 31.700 -0.136 0.000 1.231 365 c N 1.407 119.925 118.600 -0.136 0.000 2.593 365 c HA 0.608 5.178 4.570 0.000 0.000 0.409 365 c C 1.450 175.595 174.090 0.092 0.000 1.304 365 c CA -0.533 55.771 56.329 -0.043 0.000 2.007 365 c CB -0.174 42.293 42.510 -0.072 0.000 2.614 365 c HN 0.304 nan 8.230 nan 0.000 0.585 366 A N 2.964 125.811 122.820 0.045 0.000 2.313 366 A HA 0.503 4.823 4.320 0.000 0.000 0.261 366 A C 0.148 177.741 177.584 0.013 0.000 1.090 366 A CA -0.308 51.777 52.037 0.080 0.000 0.807 366 A CB 0.232 19.239 19.000 0.011 0.000 1.055 366 A HN 0.842 nan 8.150 nan 0.000 0.492 367 K N 0.037 120.432 120.400 -0.009 0.000 2.447 367 K HA 0.378 4.698 4.320 0.000 0.000 0.281 367 K C 1.166 177.669 176.600 -0.163 0.000 1.031 367 K CA 1.609 57.767 56.287 -0.215 0.000 1.019 367 K CB -0.281 32.174 32.500 -0.075 0.000 0.918 367 K HN 1.717 nan 8.250 nan 0.000 0.476 368 G N 3.122 111.797 108.800 -0.209 0.000 2.253 368 G HA2 -0.370 3.590 3.960 0.000 0.000 0.251 368 G HA3 -0.370 3.590 3.960 0.000 0.000 0.251 368 G C 0.998 175.810 174.900 -0.146 0.000 0.998 368 G CA 0.545 45.551 45.100 -0.156 0.000 0.621 368 G HN 0.714 nan 8.290 nan 0.000 0.524 369 E N 0.496 120.614 120.200 -0.137 0.000 2.153 369 E HA 0.040 4.390 4.350 0.000 0.000 0.194 369 E C 2.428 178.950 176.600 -0.131 0.000 0.988 369 E CA 1.280 57.613 56.400 -0.112 0.000 0.811 369 E CB -0.572 29.077 29.700 -0.085 0.000 0.746 369 E HN 0.577 nan 8.360 nan 0.000 0.466 370 G N 0.125 108.827 108.800 -0.163 0.000 2.920 370 G HA2 0.210 4.170 3.960 0.000 0.000 0.208 370 G HA3 0.210 4.170 3.960 0.000 0.000 0.208 370 G C 0.303 175.083 174.900 -0.200 0.000 1.159 370 G CA 0.269 45.263 45.100 -0.177 0.000 0.784 370 G HN 0.328 nan 8.290 nan 0.000 0.535 371 A N 0.790 123.487 122.820 -0.205 0.000 2.407 371 A HA 0.533 4.853 4.320 0.000 0.000 0.248 371 A C -0.670 176.713 177.584 -0.335 0.000 1.082 371 A CA -0.909 50.973 52.037 -0.257 0.000 0.785 371 A CB 0.890 19.763 19.000 -0.211 0.000 1.020 371 A HN 0.074 nan 8.150 nan 0.000 0.489 372 P HA -0.193 nan 4.420 nan 0.000 0.216 372 P C 1.698 178.701 177.300 -0.496 0.000 1.153 372 P CA 2.253 64.792 63.100 -0.935 0.000 0.858 372 P CB 0.009 30.708 31.700 -1.668 0.000 0.789 373 S N -1.834 113.668 115.700 -0.329 0.000 2.447 373 S HA -0.079 4.391 4.470 0.000 0.000 0.233 373 S C 1.745 176.266 174.600 -0.132 0.000 1.006 373 S CA 0.963 59.053 58.200 -0.183 0.000 0.957 373 S CB -1.002 62.113 63.200 -0.142 0.000 0.773 373 S HN 0.089 nan 8.310 nan 0.000 0.507 374 N N 1.432 120.046 118.700 -0.144 0.000 2.402 374 N HA 0.282 5.022 4.740 0.000 0.000 0.174 374 N C 1.630 177.094 175.510 -0.076 0.000 1.027 374 N CA 0.698 53.688 53.050 -0.100 0.000 0.891 374 N CB -0.331 38.095 38.487 -0.101 0.000 1.016 374 N HN 0.400 nan 8.380 nan 0.000 0.439 375 I N 1.371 121.893 120.570 -0.079 0.000 2.151 375 I HA -0.241 3.929 4.170 0.000 0.000 0.243 375 I C 2.094 178.225 176.117 0.023 0.000 1.080 375 I CA 1.174 62.471 61.300 -0.005 0.000 1.339 375 I CB -0.272 37.782 38.000 0.091 0.000 1.039 375 I HN -0.008 nan 8.210 nan 0.000 0.409 376 V N -2.116 117.815 119.914 0.028 0.000 3.217 376 V HA -0.132 3.988 4.120 0.000 0.000 0.264 376 V C 1.881 177.943 176.094 -0.052 0.000 1.135 376 V CA 1.026 63.325 62.300 -0.002 0.000 1.142 376 V CB -0.759 31.067 31.823 0.005 0.000 0.754 376 V HN 0.471 nan 8.190 nan 0.000 0.484 377 Q N 0.159 119.932 119.800 -0.044 0.000 2.245 377 Q HA 0.037 4.378 4.340 0.000 0.000 0.201 377 Q C 2.255 178.234 176.000 -0.035 0.000 0.955 377 Q CA 1.419 57.195 55.803 -0.044 0.000 0.870 377 Q CB 0.195 28.907 28.738 -0.042 0.000 0.945 377 Q HN 0.669 nan 8.270 nan 0.000 0.461 378 V N 0.131 120.028 119.914 -0.029 0.000 2.426 378 V HA -0.040 4.080 4.120 0.000 0.000 0.242 378 V C 0.460 176.546 176.094 -0.014 0.000 1.036 378 V CA 0.925 63.214 62.300 -0.020 0.000 1.044 378 V CB 0.345 32.156 31.823 -0.020 0.000 0.688 378 V HN 0.184 nan 8.190 nan 0.000 0.462 379 E N 0.286 120.477 120.200 -0.015 0.000 2.343 379 E HA 0.286 4.636 4.350 0.000 0.000 0.260 379 E C -2.217 174.345 176.600 -0.064 0.000 0.908 379 E CA -2.091 54.302 56.400 -0.011 0.000 0.814 379 E CB 1.945 31.658 29.700 0.021 0.000 1.302 379 E HN 0.055 nan 8.360 nan 0.000 0.408 380 P HA -0.001 nan 4.420 nan 0.000 0.221 380 P C -0.225 176.623 177.300 -0.754 0.000 1.150 380 P CA 0.752 63.553 63.100 -0.497 0.000 0.800 380 P CB 0.104 31.399 31.700 -0.675 0.000 0.787 381 F N 0.409 120.386 119.950 0.044 0.000 2.531 381 F HA 0.427 4.954 4.527 0.000 0.000 0.333 381 F C -2.446 173.372 175.800 0.031 0.000 1.292 381 F CA -3.088 54.929 58.000 0.028 0.000 1.184 381 F CB 0.418 39.423 39.000 0.009 0.000 1.426 381 F HN -0.211 nan 8.300 nan 0.000 0.559 382 P HA 0.176 nan 4.420 nan 0.000 0.269 382 P C -0.489 176.873 177.300 0.103 0.000 1.209 382 P CA 0.154 63.312 63.100 0.097 0.000 0.776 382 P CB 0.732 32.461 31.700 0.048 0.000 0.876 383 E N 0.032 120.272 120.200 0.066 0.000 2.416 383 E HA 0.667 5.017 4.350 0.000 0.000 0.280 383 E C -1.904 174.700 176.600 0.006 0.000 1.055 383 E CA -1.151 55.276 56.400 0.045 0.000 0.825 383 E CB 1.388 31.115 29.700 0.045 0.000 1.312 383 E HN 0.166 nan 8.360 nan 0.000 0.452 384 V N 0.449 120.334 119.914 -0.049 0.000 2.925 384 V HA 0.666 4.786 4.120 0.000 0.000 0.311 384 V C -1.470 174.478 176.094 -0.243 0.000 1.104 384 V CA -0.186 62.027 62.300 -0.146 0.000 0.954 384 V CB 2.488 34.183 31.823 -0.214 0.000 1.022 384 V HN 0.870 nan 8.190 nan 0.000 0.427 385 T N 5.786 120.185 114.554 -0.259 0.000 2.809 385 T HA 0.609 4.959 4.350 0.000 0.000 0.284 385 T C -1.534 173.035 174.700 -0.218 0.000 0.992 385 T CA -0.026 61.955 62.100 -0.198 0.000 0.957 385 T CB 0.796 69.623 68.868 -0.068 0.000 0.942 385 T HN 0.488 nan 8.240 nan 0.000 0.439 386 Y N 1.723 122.045 120.300 0.036 0.000 2.341 386 Y HA 0.577 5.127 4.550 0.000 0.000 0.337 386 Y C 0.906 176.840 175.900 0.056 0.000 1.014 386 Y CA -0.833 57.290 58.100 0.038 0.000 1.111 386 Y CB 1.561 40.004 38.460 -0.030 0.000 1.194 386 Y HN 0.499 nan 8.280 nan 0.000 0.462 387 T N 3.418 118.116 114.554 0.241 0.000 2.893 387 T HA 0.274 4.624 4.350 0.000 0.000 0.291 387 T C -0.548 174.261 174.700 0.181 0.000 1.028 387 T CA -1.155 61.043 62.100 0.163 0.000 0.995 387 T CB 0.939 69.868 68.868 0.102 0.000 1.051 387 T HN 0.617 nan 8.240 nan 0.000 0.470 388 N N 1.109 119.924 118.700 0.191 0.000 2.714 388 N HA -0.130 4.610 4.740 0.000 0.000 0.253 388 N C -0.811 174.841 175.510 0.236 0.000 1.024 388 N CA 0.120 53.337 53.050 0.278 0.000 0.726 388 N CB -1.267 37.334 38.487 0.189 0.000 0.908 388 N HN 0.392 nan 8.380 nan 0.000 0.542 389 L N 0.725 122.059 121.223 0.184 0.000 2.559 389 L HA 0.083 4.423 4.340 0.000 0.000 0.274 389 L C 1.354 178.285 176.870 0.102 0.000 1.205 389 L CA 0.974 55.900 54.840 0.144 0.000 0.907 389 L CB 0.160 42.359 42.059 0.232 0.000 1.153 389 L HN 0.309 nan 8.230 nan 0.000 0.490 390 R N 3.260 123.739 120.500 -0.036 0.000 2.604 390 R HA 0.690 5.030 4.340 0.000 0.000 0.270 390 R C -1.936 174.365 176.300 0.002 0.000 1.052 390 R CA -1.042 55.031 56.100 -0.045 0.000 0.902 390 R CB 1.130 31.460 30.300 0.049 0.000 1.233 390 R HN 0.604 nan 8.270 nan 0.000 0.455 391 W N 0.572 121.811 121.300 -0.100 0.000 3.075 391 W HA 0.841 5.502 4.660 0.000 0.000 0.334 391 W C -0.599 175.954 176.519 0.056 0.000 1.243 391 W CA -0.416 56.920 57.345 -0.013 0.000 1.170 391 W CB 1.223 30.740 29.460 0.096 0.000 1.452 391 W HN 1.049 nan 8.180 nan 0.000 0.572 392 G N -0.162 108.852 108.800 0.356 0.000 2.455 392 G HA2 0.134 4.094 3.960 0.000 0.000 0.223 392 G HA3 0.134 4.094 3.960 0.000 0.000 0.223 392 G C -1.371 173.813 174.900 0.472 0.000 1.226 392 G CA -1.127 44.131 45.100 0.262 0.000 0.948 392 G HN 0.706 nan 8.290 nan 0.000 0.478 393 E N 0.601 121.026 120.200 0.376 0.000 2.413 393 E HA 0.199 4.549 4.350 0.000 0.000 0.263 393 E C 0.497 177.250 176.600 0.255 0.000 1.015 393 E CA -0.311 56.297 56.400 0.346 0.000 0.916 393 E CB 0.615 30.438 29.700 0.204 0.000 0.947 393 E HN 0.263 nan 8.360 nan 0.000 0.440 394 I N 2.386 123.077 120.570 0.201 0.000 2.919 394 I HA -0.142 4.028 4.170 0.000 0.000 0.303 394 I C 1.673 177.894 176.117 0.174 0.000 1.221 394 I CA 1.366 62.782 61.300 0.194 0.000 1.444 394 I CB -0.599 37.479 38.000 0.131 0.000 1.331 394 I HN 0.956 nan 8.210 nan 0.000 0.572 395 G N 4.650 113.599 108.800 0.248 0.000 2.184 395 G HA2 -0.320 3.640 3.960 0.000 0.000 0.264 395 G HA3 -0.320 3.640 3.960 0.000 0.000 0.264 395 G C 0.841 175.689 174.900 -0.087 0.000 0.975 395 G CA 0.786 45.959 45.100 0.122 0.000 0.642 395 G HN 0.787 nan 8.290 nan 0.000 0.536 396 S N -0.695 115.014 115.700 0.015 0.000 2.540 396 S HA 0.216 4.686 4.470 0.000 0.000 0.218 396 S C 1.913 176.490 174.600 -0.040 0.000 0.977 396 S CA 1.355 59.529 58.200 -0.043 0.000 0.918 396 S CB 0.134 63.349 63.200 0.024 0.000 0.806 396 S HN 1.195 nan 8.310 nan 0.000 0.496 397 T N -1.139 113.455 114.554 0.066 0.000 3.065 397 T HA 0.275 4.625 4.350 0.000 0.000 0.252 397 T C 0.414 175.191 174.700 0.128 0.000 1.099 397 T CA -0.166 61.990 62.100 0.094 0.000 1.063 397 T CB -0.568 68.388 68.868 0.146 0.000 0.948 397 T HN 0.642 nan 8.240 nan 0.000 0.506 398 Y N 0.000 120.306 120.300 0.011 0.000 2.660 398 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 398 Y CA 0.000 58.108 58.100 0.014 0.000 1.940 398 Y CB 0.000 38.485 38.460 0.042 0.000 1.050 398 Y HN 0.000 nan 8.280 nan 0.000 0.758