REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ojj_1_B DATA FIRST_RESID 2 DATA SEQUENCE KPGETKEVHP QLTTFRcTKR GGcKPATNFI VLDSLSHPIH RAEGLGPGGc DATA SEQUENCE GDWGNPPPKD VcPDVEScAK NcIMEGIPDY SQYGVTTNGT SLRLQHILPD DATA SEQUENCE GRVPSPRVYL LDKTKRRYEM LHLTGFEFTF DVDATKLPcG MNSALYLSEM DATA SEQUENCE HPTGAKSKYN PGGAYYGTGY cDAQcFVTPF INGLGNIEGK GSccNSMDIW DATA SEQUENCE EANSRASHVA PHTcNKKGLY LcEGEEcAFE GVcDKNGcGW NNYRVNVTDY DATA SEQUENCE YGRGEEFKVN TLKPFTVVTQ FLANRRGKLE KIHRFYVQDG KVIESFYTNK DATA SEQUENCE EGVPYTNMID DEFcEATGSR KYMELGATQG MGEALTRGMV LAMSIWWDQG DATA SEQUENCE GNMEWLDHGE AGPcAKGEGA PSNIVQVEPF PEVTYTNLRW GEIGSTYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.436 176.600 -0.274 0.000 0.988 2 K CA 0.000 56.177 56.287 -0.184 0.000 0.838 2 K CB 0.000 32.429 32.500 -0.119 0.000 1.064 3 P HA 0.033 nan 4.420 nan 0.000 0.265 3 P C -0.237 176.947 177.300 -0.193 0.000 1.193 3 P CA 0.156 62.972 63.100 -0.473 0.000 0.765 3 P CB 0.860 32.216 31.700 -0.573 0.000 0.823 4 G N 2.114 110.857 108.800 -0.095 0.000 2.531 4 G HA2 0.079 4.039 3.960 -0.001 0.000 0.281 4 G HA3 0.079 4.039 3.960 -0.001 0.000 0.281 4 G C 0.682 175.623 174.900 0.067 0.000 1.382 4 G CA -0.276 44.834 45.100 0.018 0.000 1.045 4 G HN 0.340 nan 8.290 nan 0.000 0.533 5 E N -0.331 119.920 120.200 0.085 0.000 2.107 5 E HA -0.033 4.317 4.350 -0.001 0.000 0.191 5 E C 1.189 177.847 176.600 0.097 0.000 0.982 5 E CA 0.657 57.105 56.400 0.079 0.000 0.809 5 E CB -0.439 29.301 29.700 0.067 0.000 0.756 5 E HN 0.337 nan 8.360 nan 0.000 0.459 6 T N 2.115 116.738 114.554 0.115 0.000 2.916 6 T HA 0.053 4.403 4.350 -0.001 0.000 0.303 6 T C 0.435 175.217 174.700 0.136 0.000 1.025 6 T CA 0.073 62.239 62.100 0.110 0.000 1.142 6 T CB 1.167 70.100 68.868 0.108 0.000 0.947 6 T HN -0.084 nan 8.240 nan 0.000 0.544 7 K N 2.040 122.499 120.400 0.100 0.000 2.350 7 K HA 0.109 4.429 4.320 -0.001 0.000 0.279 7 K C 0.192 176.828 176.600 0.059 0.000 1.027 7 K CA -0.343 56.000 56.287 0.092 0.000 0.969 7 K CB 0.532 33.067 32.500 0.059 0.000 0.954 7 K HN 0.521 nan 8.250 nan 0.000 0.474 8 E N 2.773 122.980 120.200 0.012 0.000 2.223 8 E HA 0.123 4.473 4.350 -0.001 0.000 0.282 8 E C -1.419 174.985 176.600 -0.327 0.000 1.046 8 E CA -0.380 55.902 56.400 -0.196 0.000 0.857 8 E CB 0.934 30.335 29.700 -0.498 0.000 1.055 8 E HN 0.188 nan 8.360 nan 0.000 0.409 9 V N 6.260 126.013 119.914 -0.267 0.000 2.284 9 V HA 0.200 4.319 4.120 -0.001 0.000 0.274 9 V C -0.763 175.074 176.094 -0.429 0.000 1.023 9 V CA -0.729 61.420 62.300 -0.251 0.000 0.808 9 V CB 0.370 32.147 31.823 -0.076 0.000 1.035 9 V HN 0.736 nan 8.190 nan 0.000 0.445 10 H N 4.832 123.661 119.070 -0.401 0.000 2.722 10 H HA 0.315 4.870 4.556 -0.001 0.000 0.328 10 H C -2.280 172.859 175.328 -0.314 0.000 1.067 10 H CA -1.432 54.283 56.048 -0.554 0.000 1.447 10 H CB 0.561 30.084 29.762 -0.399 0.000 1.469 10 H HN 0.421 nan 8.280 nan 0.000 0.544 11 P HA -0.038 nan 4.420 nan 0.000 0.268 11 P C -0.483 176.861 177.300 0.072 0.000 1.205 11 P CA -0.095 62.956 63.100 -0.083 0.000 0.771 11 P CB 0.602 32.229 31.700 -0.123 0.000 0.858 12 Q N 1.763 121.580 119.800 0.028 0.000 2.235 12 Q HA 0.538 4.877 4.340 -0.001 0.000 0.250 12 Q C -1.414 174.455 176.000 -0.219 0.000 0.909 12 Q CA -0.667 54.997 55.803 -0.231 0.000 0.910 12 Q CB 0.625 29.225 28.738 -0.231 0.000 1.223 12 Q HN 0.269 nan 8.270 nan 0.000 0.432 13 L N 2.779 123.819 121.223 -0.306 0.000 2.439 13 L HA 0.429 4.769 4.340 -0.001 0.000 0.270 13 L C -1.110 175.615 176.870 -0.241 0.000 0.972 13 L CA -0.025 54.706 54.840 -0.182 0.000 0.836 13 L CB 2.360 44.370 42.059 -0.082 0.000 1.255 13 L HN 0.578 nan 8.230 nan 0.000 0.404 14 T N 3.350 117.770 114.554 -0.223 0.000 2.794 14 T HA 0.577 4.926 4.350 -0.001 0.000 0.296 14 T C 0.251 174.738 174.700 -0.356 0.000 0.949 14 T CA 0.053 61.960 62.100 -0.321 0.000 1.101 14 T CB 0.607 69.281 68.868 -0.324 0.000 0.905 14 T HN 0.811 nan 8.240 nan 0.000 0.516 15 T N 0.301 114.582 114.554 -0.454 0.000 2.807 15 T HA 0.839 5.188 4.350 -0.001 0.000 0.277 15 T C -0.944 173.268 174.700 -0.813 0.000 1.006 15 T CA -0.854 61.008 62.100 -0.397 0.000 1.006 15 T CB 1.021 69.829 68.868 -0.100 0.000 1.274 15 T HN 0.334 nan 8.240 nan 0.000 0.569 16 F N -0.421 119.322 119.950 -0.345 0.000 2.599 16 F HA 0.712 5.239 4.527 -0.001 0.000 0.311 16 F C 0.129 175.560 175.800 -0.616 0.000 1.076 16 F CA -1.295 56.483 58.000 -0.371 0.000 0.937 16 F CB 2.122 40.982 39.000 -0.233 0.000 1.282 16 F HN 0.257 nan 8.300 nan 0.000 0.460 17 R N 1.356 121.677 120.500 -0.299 0.000 2.437 17 R HA 0.650 4.990 4.340 -0.001 0.000 0.310 17 R C -1.627 174.578 176.300 -0.159 0.000 0.955 17 R CA -0.589 55.280 56.100 -0.386 0.000 0.851 17 R CB 1.391 31.483 30.300 -0.346 0.000 1.161 17 R HN 0.672 nan 8.270 nan 0.000 0.446 18 c N 1.421 119.951 118.600 -0.117 0.000 2.507 18 c HA 0.771 5.341 4.570 -0.001 0.000 0.319 18 c C 0.500 174.592 174.090 0.004 0.000 1.208 18 c CA -0.617 55.687 56.329 -0.042 0.000 1.619 18 c CB 1.762 44.254 42.510 -0.029 0.000 2.230 18 c HN 0.909 nan 8.230 nan 0.000 0.492 19 T N -0.806 113.750 114.554 0.004 0.000 2.901 19 T HA 0.430 4.780 4.350 -0.001 0.000 0.293 19 T C 0.582 175.288 174.700 0.009 0.000 1.084 19 T CA -0.721 61.398 62.100 0.031 0.000 1.008 19 T CB 1.488 70.374 68.868 0.030 0.000 1.170 19 T HN 0.588 nan 8.240 nan 0.000 0.509 20 K N 0.110 120.521 120.400 0.018 0.000 2.057 20 K HA -0.091 4.228 4.320 -0.001 0.000 0.207 20 K C 2.338 178.932 176.600 -0.010 0.000 1.049 20 K CA 1.214 57.498 56.287 -0.006 0.000 0.931 20 K CB -0.139 32.362 32.500 0.002 0.000 0.714 20 K HN 0.617 nan 8.250 nan 0.000 0.440 21 R N 0.159 120.659 120.500 0.000 0.000 2.090 21 R HA -0.073 4.267 4.340 -0.001 0.000 0.228 21 R C 1.982 178.277 176.300 -0.009 0.000 1.110 21 R CA 1.621 57.719 56.100 -0.003 0.000 0.973 21 R CB -0.190 30.112 30.300 0.004 0.000 0.869 21 R HN 0.223 nan 8.270 nan 0.000 0.440 22 G N -1.230 107.564 108.800 -0.009 0.000 3.020 22 G HA2 0.369 4.328 3.960 -0.001 0.000 0.217 22 G HA3 0.369 4.328 3.960 -0.001 0.000 0.217 22 G C 0.476 175.363 174.900 -0.021 0.000 1.144 22 G CA 0.180 45.273 45.100 -0.013 0.000 0.760 22 G HN 0.684 nan 8.290 nan 0.000 0.548 23 G N -0.754 108.027 108.800 -0.030 0.000 2.601 23 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.252 23 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.252 23 G C -0.029 174.844 174.900 -0.045 0.000 1.294 23 G CA -0.006 45.066 45.100 -0.048 0.000 0.912 23 G HN 0.745 nan 8.290 nan 0.000 0.574 24 c N 1.071 119.632 118.600 -0.065 0.000 2.285 24 c HA 0.680 5.250 4.570 -0.001 0.000 0.335 24 c C 0.599 174.738 174.090 0.082 0.000 1.267 24 c CA -0.455 55.848 56.329 -0.043 0.000 1.762 24 c CB 0.182 42.569 42.510 -0.205 0.000 2.365 24 c HN 0.589 nan 8.230 nan 0.000 0.527 25 K N 4.721 125.196 120.400 0.124 0.000 2.270 25 K HA 0.481 4.801 4.320 -0.001 0.000 0.255 25 K C -2.587 174.058 176.600 0.075 0.000 0.936 25 K CA -1.295 55.059 56.287 0.110 0.000 0.809 25 K CB 1.828 34.330 32.500 0.003 0.000 1.131 25 K HN 0.418 nan 8.250 nan 0.000 0.427 26 P HA 0.132 nan 4.420 nan 0.000 0.274 26 P C -1.307 175.787 177.300 -0.343 0.000 1.231 26 P CA -0.373 62.459 63.100 -0.447 0.000 0.790 26 P CB 1.151 32.633 31.700 -0.364 0.000 0.951 27 A N 1.700 124.257 122.820 -0.437 0.000 2.449 27 A HA 0.598 4.918 4.320 -0.001 0.000 0.302 27 A C -0.401 177.004 177.584 -0.299 0.000 1.048 27 A CA -0.501 51.356 52.037 -0.299 0.000 0.708 27 A CB 0.927 19.758 19.000 -0.282 0.000 1.274 27 A HN 0.402 nan 8.150 nan 0.000 0.410 28 T N 2.662 117.078 114.554 -0.231 0.000 2.780 28 T HA 0.438 4.788 4.350 -0.001 0.000 0.294 28 T C 0.004 174.533 174.700 -0.285 0.000 0.949 28 T CA 0.278 62.206 62.100 -0.285 0.000 1.074 28 T CB -0.052 68.681 68.868 -0.225 0.000 0.910 28 T HN 0.707 nan 8.240 nan 0.000 0.501 29 N N 1.145 119.602 118.700 -0.406 0.000 2.629 29 N HA 0.758 5.497 4.740 -0.001 0.000 0.279 29 N C -1.399 173.712 175.510 -0.664 0.000 1.344 29 N CA -0.728 52.135 53.050 -0.312 0.000 0.789 29 N CB 1.523 39.960 38.487 -0.084 0.000 1.508 29 N HN 0.386 nan 8.380 nan 0.000 0.516 30 F N 0.212 120.124 119.950 -0.064 0.000 2.611 30 F HA 0.593 5.119 4.527 -0.001 0.000 0.324 30 F C -0.502 175.248 175.800 -0.084 0.000 1.061 30 F CA -0.832 57.100 58.000 -0.115 0.000 0.954 30 F CB 1.246 40.108 39.000 -0.231 0.000 1.301 30 F HN 0.026 nan 8.300 nan 0.000 0.482 31 I N 2.278 122.906 120.570 0.097 0.000 2.433 31 I HA 0.501 4.670 4.170 -0.001 0.000 0.292 31 I C -1.030 175.148 176.117 0.102 0.000 1.001 31 I CA -0.790 60.551 61.300 0.070 0.000 1.119 31 I CB 1.574 39.595 38.000 0.035 0.000 1.289 31 I HN 0.283 nan 8.210 nan 0.000 0.438 32 V N 7.223 127.258 119.914 0.203 0.000 2.638 32 V HA 0.451 4.570 4.120 -0.001 0.000 0.306 32 V C -0.751 175.482 176.094 0.232 0.000 1.052 32 V CA -0.681 61.834 62.300 0.358 0.000 0.885 32 V CB 2.541 34.572 31.823 0.348 0.000 0.999 32 V HN 0.578 nan 8.190 nan 0.000 0.424 33 L N 4.499 125.882 121.223 0.267 0.000 2.436 33 L HA 0.422 4.762 4.340 -0.001 0.000 0.265 33 L C 0.420 177.319 176.870 0.049 0.000 1.168 33 L CA 0.401 55.199 54.840 -0.072 0.000 0.815 33 L CB 0.866 42.630 42.059 -0.492 0.000 1.109 33 L HN 0.891 nan 8.230 nan 0.000 0.462 34 D N 0.650 120.981 120.400 -0.115 0.000 2.525 34 D HA -0.054 4.586 4.640 -0.001 0.000 0.235 34 D C 1.264 177.746 176.300 0.303 0.000 1.137 34 D CA 1.069 55.145 54.000 0.127 0.000 0.868 34 D CB 0.953 41.780 40.800 0.046 0.000 1.180 34 D HN 0.672 nan 8.370 nan 0.000 0.465 35 S N 3.432 119.319 115.700 0.312 0.000 2.372 35 S HA -0.251 4.218 4.470 -0.001 0.000 0.227 35 S C 1.880 176.585 174.600 0.174 0.000 1.044 35 S CA 1.012 59.307 58.200 0.158 0.000 1.050 35 S CB -0.538 62.724 63.200 0.104 0.000 0.901 35 S HN 0.617 nan 8.310 nan 0.000 0.447 36 L N 1.255 122.580 121.223 0.171 0.000 2.599 36 L HA 0.190 4.530 4.340 -0.001 0.000 0.230 36 L C 1.792 178.740 176.870 0.130 0.000 1.141 36 L CA 0.290 55.217 54.840 0.145 0.000 0.877 36 L CB -0.372 41.805 42.059 0.197 0.000 1.009 36 L HN 0.337 nan 8.230 nan 0.000 0.447 37 S N -2.642 113.126 115.700 0.113 0.000 2.524 37 S HA 0.062 4.532 4.470 -0.001 0.000 0.216 37 S C 0.453 175.001 174.600 -0.088 0.000 0.987 37 S CA -0.205 57.999 58.200 0.007 0.000 0.909 37 S CB -0.102 63.045 63.200 -0.089 0.000 0.781 37 S HN 0.395 nan 8.310 nan 0.000 0.521 38 H N 2.009 121.005 119.070 -0.122 0.000 2.679 38 H HA 0.267 4.823 4.556 -0.001 0.000 0.369 38 H C -2.509 172.818 175.328 -0.002 0.000 1.178 38 H CA -1.219 54.757 56.048 -0.121 0.000 1.419 38 H CB -0.326 29.413 29.762 -0.038 0.000 1.458 38 H HN -0.003 nan 8.280 nan 0.000 0.605 39 P HA 0.013 nan 4.420 nan 0.000 0.267 39 P C -0.579 176.840 177.300 0.198 0.000 1.209 39 P CA 0.379 63.575 63.100 0.159 0.000 0.763 39 P CB 0.392 32.167 31.700 0.125 0.000 0.816 40 I N 4.643 125.318 120.570 0.175 0.000 2.382 40 I HA 0.352 4.521 4.170 -0.001 0.000 0.286 40 I C 0.517 176.760 176.117 0.211 0.000 1.002 40 I CA -0.601 60.780 61.300 0.136 0.000 1.135 40 I CB 0.849 38.890 38.000 0.070 0.000 1.288 40 I HN 0.612 nan 8.210 nan 0.000 0.448 41 H N 3.975 123.059 119.070 0.023 0.000 2.949 41 H HA 0.739 5.295 4.556 -0.001 0.000 0.356 41 H C -0.712 174.634 175.328 0.029 0.000 1.212 41 H CA -1.177 54.891 56.048 0.032 0.000 1.136 41 H CB 1.358 31.137 29.762 0.029 0.000 1.869 41 H HN 0.346 nan 8.280 nan 0.000 0.556 42 R N 0.599 121.114 120.500 0.024 0.000 2.615 42 R HA 0.529 4.869 4.340 -0.001 0.000 0.270 42 R C 0.081 176.329 176.300 -0.086 0.000 1.081 42 R CA -0.201 55.878 56.100 -0.036 0.000 1.154 42 R CB 0.783 31.098 30.300 0.026 0.000 1.063 42 R HN 0.753 nan 8.270 nan 0.000 0.519 43 A N 1.336 124.108 122.820 -0.080 0.000 2.429 43 A HA -0.029 4.291 4.320 -0.001 0.000 0.242 43 A C 0.143 177.726 177.584 -0.002 0.000 1.088 43 A CA -0.184 51.819 52.037 -0.057 0.000 0.784 43 A CB 0.061 19.035 19.000 -0.044 0.000 1.038 43 A HN 0.809 nan 8.150 nan 0.000 0.501 44 E N -0.432 119.774 120.200 0.011 0.000 2.442 44 E HA 0.306 4.656 4.350 -0.001 0.000 0.262 44 E C 1.281 177.893 176.600 0.019 0.000 1.004 44 E CA 1.074 57.491 56.400 0.028 0.000 0.928 44 E CB -0.013 29.702 29.700 0.025 0.000 0.937 44 E HN 1.514 nan 8.360 nan 0.000 0.446 45 G N 3.610 112.424 108.800 0.024 0.000 2.184 45 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.264 45 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.264 45 G C 0.659 175.569 174.900 0.016 0.000 0.975 45 G CA 0.520 45.630 45.100 0.018 0.000 0.642 45 G HN 0.532 nan 8.290 nan 0.000 0.536 46 L N 0.500 121.734 121.223 0.019 0.000 2.607 46 L HA 0.478 4.817 4.340 -0.001 0.000 0.228 46 L C 1.659 178.543 176.870 0.024 0.000 1.123 46 L CA 0.506 55.355 54.840 0.016 0.000 0.890 46 L CB -0.287 41.778 42.059 0.010 0.000 1.103 46 L HN 1.093 nan 8.230 nan 0.000 0.468 47 G N 1.011 109.830 108.800 0.032 0.000 2.660 47 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.247 47 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.247 47 G C -2.758 172.170 174.900 0.047 0.000 1.328 47 G CA -0.643 44.477 45.100 0.034 0.000 0.884 47 G HN 0.041 nan 8.290 nan 0.000 0.531 48 P HA 0.581 nan 4.420 nan 0.000 0.282 48 P C 0.864 178.196 177.300 0.052 0.000 1.287 48 P CA 1.272 64.403 63.100 0.052 0.000 0.792 48 P CB 1.146 32.870 31.700 0.039 0.000 1.163 49 G N -2.575 106.261 108.800 0.059 0.000 2.229 49 G HA2 0.189 4.148 3.960 -0.001 0.000 0.189 49 G HA3 0.189 4.148 3.960 -0.001 0.000 0.189 49 G C 0.526 175.469 174.900 0.071 0.000 1.000 49 G CA 0.296 45.430 45.100 0.057 0.000 0.663 49 G HN 0.994 nan 8.290 nan 0.000 0.493 50 G N -1.515 107.339 108.800 0.090 0.000 2.752 50 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.234 50 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.234 50 G C 0.469 175.434 174.900 0.108 0.000 1.367 50 G CA 0.280 45.446 45.100 0.110 0.000 0.879 50 G HN 1.484 nan 8.290 nan 0.000 0.563 51 c N 1.502 120.192 118.600 0.150 0.000 2.778 51 c HA 0.766 5.336 4.570 -0.001 0.000 0.252 51 c C 1.075 175.268 174.090 0.172 0.000 1.693 51 c CA 0.700 57.136 56.329 0.178 0.000 1.724 51 c CB -0.977 41.719 42.510 0.310 0.000 3.153 51 c HN 2.443 nan 8.230 nan 0.000 0.493 52 G N 1.290 110.165 108.800 0.125 0.000 2.640 52 G HA2 0.058 4.018 3.960 -0.001 0.000 0.686 52 G HA3 0.058 4.018 3.960 -0.001 0.000 0.686 52 G C -1.637 173.340 174.900 0.128 0.000 1.229 52 G CA -0.828 44.327 45.100 0.092 0.000 0.796 52 G HN 0.179 nan 8.290 nan 0.000 0.654 53 D N -0.522 119.944 120.400 0.109 0.000 2.326 53 D HA 0.442 5.081 4.640 -0.001 0.000 0.251 53 D C 0.235 176.643 176.300 0.179 0.000 1.023 53 D CA -0.231 53.861 54.000 0.153 0.000 0.966 53 D CB 1.245 42.127 40.800 0.136 0.000 1.156 53 D HN 0.556 nan 8.370 nan 0.000 0.494 54 W N 0.534 121.853 121.300 0.031 0.000 2.257 54 W HA 0.280 4.939 4.660 -0.001 0.000 0.337 54 W C 1.337 177.854 176.519 -0.003 0.000 1.321 54 W CA 1.657 59.007 57.345 0.008 0.000 1.267 54 W CB 0.191 29.630 29.460 -0.034 0.000 1.187 54 W HN 0.663 nan 8.180 nan 0.000 0.565 55 G N 2.804 111.197 108.800 -0.678 0.000 2.194 55 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.236 55 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.236 55 G C -0.222 174.517 174.900 -0.268 0.000 0.987 55 G CA 0.014 44.744 45.100 -0.617 0.000 0.635 55 G HN 0.557 nan 8.290 nan 0.000 0.520 56 N N 0.764 119.365 118.700 -0.165 0.000 2.312 56 N HA 0.656 5.395 4.740 -0.001 0.000 0.296 56 N C -2.755 172.698 175.510 -0.096 0.000 1.193 56 N CA -1.495 51.498 53.050 -0.095 0.000 0.773 56 N CB 2.530 40.992 38.487 -0.040 0.000 1.435 56 N HN 0.052 nan 8.380 nan 0.000 0.484 57 P HA 0.240 nan 4.420 nan 0.000 0.273 57 P C -2.588 174.641 177.300 -0.118 0.000 1.250 57 P CA -0.842 62.187 63.100 -0.118 0.000 0.793 57 P CB -0.386 31.251 31.700 -0.105 0.000 1.011 58 P HA 0.232 nan 4.420 nan 0.000 0.274 58 P C -2.408 174.831 177.300 -0.102 0.000 1.237 58 P CA -1.844 61.157 63.100 -0.165 0.000 0.793 58 P CB -1.040 30.454 31.700 -0.344 0.000 0.977 59 P HA 0.139 nan 4.420 nan 0.000 0.271 59 P C 0.573 177.844 177.300 -0.048 0.000 1.216 59 P CA 0.033 63.110 63.100 -0.037 0.000 0.776 59 P CB 0.798 32.493 31.700 -0.009 0.000 0.881 60 K N 1.434 121.808 120.400 -0.043 0.000 2.283 60 K HA -0.136 4.184 4.320 -0.001 0.000 0.202 60 K C 1.386 177.965 176.600 -0.035 0.000 1.048 60 K CA 1.564 57.824 56.287 -0.045 0.000 0.948 60 K CB -0.219 32.257 32.500 -0.039 0.000 0.742 60 K HN 0.566 nan 8.250 nan 0.000 0.458 61 D N 0.821 121.207 120.400 -0.024 0.000 2.123 61 D HA -0.157 4.482 4.640 -0.001 0.000 0.196 61 D C 1.735 178.023 176.300 -0.020 0.000 0.992 61 D CA 1.701 55.690 54.000 -0.017 0.000 0.833 61 D CB -0.484 40.312 40.800 -0.008 0.000 0.954 61 D HN 0.213 nan 8.370 nan 0.000 0.455 62 V N -2.919 116.983 119.914 -0.019 0.000 3.565 62 V HA 0.302 4.422 4.120 -0.001 0.000 0.260 62 V C 0.895 176.968 176.094 -0.036 0.000 1.231 62 V CA -0.196 62.092 62.300 -0.019 0.000 1.100 62 V CB -0.269 31.554 31.823 -0.001 0.000 0.807 62 V HN 0.248 nan 8.190 nan 0.000 0.454 63 c N 2.712 121.279 118.600 -0.055 0.000 3.276 63 c HA 0.498 5.067 4.570 -0.001 0.000 0.226 63 c C -0.838 173.196 174.090 -0.093 0.000 1.502 63 c CA -0.487 55.789 56.329 -0.089 0.000 1.488 63 c CB 0.271 42.701 42.510 -0.134 0.000 2.014 63 c HN 0.436 nan 8.230 nan 0.000 0.492 64 P HA -0.038 nan 4.420 nan 0.000 0.223 64 P C -0.067 177.184 177.300 -0.082 0.000 1.151 64 P CA 1.639 64.697 63.100 -0.070 0.000 0.787 64 P CB 0.333 32.000 31.700 -0.055 0.000 0.788 65 D N -3.532 116.808 120.400 -0.101 0.000 2.643 65 D HA 0.129 4.768 4.640 -0.001 0.000 0.283 65 D C 0.714 176.920 176.300 -0.157 0.000 1.242 65 D CA -0.959 52.972 54.000 -0.115 0.000 0.863 65 D CB 0.504 41.245 40.800 -0.099 0.000 1.382 65 D HN -0.364 nan 8.370 nan 0.000 0.444 66 V N 0.158 119.966 119.914 -0.177 0.000 2.427 66 V HA -0.185 3.935 4.120 -0.001 0.000 0.248 66 V C 1.813 177.655 176.094 -0.419 0.000 1.051 66 V CA 2.091 64.255 62.300 -0.227 0.000 1.048 66 V CB -0.857 30.872 31.823 -0.157 0.000 0.666 66 V HN 0.539 nan 8.190 nan 0.000 0.456 67 E N 0.427 120.313 120.200 -0.524 0.000 2.051 67 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 67 E C 2.411 178.778 176.600 -0.388 0.000 0.991 67 E CA 1.645 57.591 56.400 -0.758 0.000 0.799 67 E CB -0.588 28.856 29.700 -0.426 0.000 0.748 67 E HN 0.495 nan 8.360 nan 0.000 0.449 68 S N 0.017 115.583 115.700 -0.225 0.000 2.368 68 S HA -0.192 4.277 4.470 -0.001 0.000 0.225 68 S C 2.100 176.638 174.600 -0.105 0.000 1.030 68 S CA 0.993 59.114 58.200 -0.131 0.000 0.999 68 S CB -0.637 62.506 63.200 -0.095 0.000 0.844 68 S HN 0.437 nan 8.310 nan 0.000 0.459 69 c N 1.926 120.459 118.600 -0.112 0.000 2.413 69 c HA -0.006 4.564 4.570 -0.001 0.000 0.277 69 c C 2.935 177.043 174.090 0.029 0.000 1.265 69 c CA 0.779 57.084 56.329 -0.039 0.000 1.752 69 c CB -1.470 40.989 42.510 -0.084 0.000 1.998 69 c HN 0.619 nan 8.230 nan 0.000 0.489 70 A N -0.440 122.351 122.820 -0.049 0.000 2.067 70 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 70 A C 2.165 179.747 177.584 -0.003 0.000 1.158 70 A CA 1.542 53.578 52.037 -0.002 0.000 0.661 70 A CB -0.360 18.614 19.000 -0.043 0.000 0.801 70 A HN 0.783 nan 8.150 nan 0.000 0.452 71 K N -1.120 119.262 120.400 -0.030 0.000 2.348 71 K HA 0.102 4.422 4.320 -0.001 0.000 0.194 71 K C 0.637 177.218 176.600 -0.032 0.000 1.052 71 K CA 0.332 56.605 56.287 -0.023 0.000 1.004 71 K CB 0.167 32.654 32.500 -0.021 0.000 0.873 71 K HN 0.257 nan 8.250 nan 0.000 0.523 72 N N -0.001 118.684 118.700 -0.026 0.000 2.325 72 N HA 0.039 4.778 4.740 -0.001 0.000 0.182 72 N C -0.384 175.109 175.510 -0.029 0.000 1.088 72 N CA 0.276 53.311 53.050 -0.025 0.000 0.879 72 N CB 0.468 38.945 38.487 -0.016 0.000 0.983 72 N HN 0.027 nan 8.380 nan 0.000 0.471 73 c N 1.825 120.415 118.600 -0.017 0.000 2.369 73 c HA 0.567 5.137 4.570 -0.001 0.000 0.322 73 c C -0.400 173.604 174.090 -0.143 0.000 1.258 73 c CA -1.024 55.289 56.329 -0.027 0.000 1.487 73 c CB 0.938 43.547 42.510 0.165 0.000 2.165 73 c HN 0.101 nan 8.230 nan 0.000 0.483 74 I N 3.628 124.040 120.570 -0.263 0.000 2.433 74 I HA 0.460 4.629 4.170 -0.001 0.000 0.292 74 I C -0.125 175.841 176.117 -0.252 0.000 1.001 74 I CA -0.708 60.395 61.300 -0.330 0.000 1.119 74 I CB 1.555 39.210 38.000 -0.575 0.000 1.289 74 I HN 0.729 nan 8.210 nan 0.000 0.438 75 M N 5.555 125.030 119.600 -0.208 0.000 2.044 75 M HA 0.347 4.826 4.480 -0.001 0.000 0.333 75 M C -0.481 175.807 176.300 -0.020 0.000 1.004 75 M CA -0.389 54.829 55.300 -0.136 0.000 0.954 75 M CB 0.851 33.272 32.600 -0.297 0.000 1.468 75 M HN 0.387 nan 8.290 nan 0.000 0.414 76 E N 3.119 123.413 120.200 0.156 0.000 2.331 76 E HA 0.311 4.661 4.350 -0.001 0.000 0.272 76 E C 0.206 176.993 176.600 0.312 0.000 1.036 76 E CA 0.034 56.562 56.400 0.215 0.000 0.864 76 E CB 1.357 31.180 29.700 0.204 0.000 1.035 76 E HN 0.899 nan 8.360 nan 0.000 0.408 77 G N 2.039 111.048 108.800 0.349 0.000 2.544 77 G HA2 0.284 4.244 3.960 -0.001 0.000 0.242 77 G HA3 0.284 4.244 3.960 -0.001 0.000 0.242 77 G C -0.034 174.982 174.900 0.194 0.000 1.247 77 G CA -0.449 44.870 45.100 0.366 0.000 0.840 77 G HN 0.446 nan 8.290 nan 0.000 0.578 78 I N 3.037 123.667 120.570 0.100 0.000 2.328 78 I HA 0.232 4.401 4.170 -0.001 0.000 0.287 78 I C -1.386 174.775 176.117 0.072 0.000 1.012 78 I CA -2.014 59.267 61.300 -0.033 0.000 1.195 78 I CB 2.899 40.616 38.000 -0.472 0.000 1.350 78 I HN 0.390 nan 8.210 nan 0.000 0.464 79 P HA 0.041 nan 4.420 nan 0.000 0.245 79 P C -0.152 177.210 177.300 0.104 0.000 1.203 79 P CA 0.704 63.850 63.100 0.077 0.000 0.792 79 P CB 0.505 32.240 31.700 0.058 0.000 0.997 80 D N -0.995 119.491 120.400 0.143 0.000 2.323 80 D HA 0.092 4.732 4.640 -0.001 0.000 0.242 80 D C 0.150 176.581 176.300 0.219 0.000 1.347 80 D CA -0.761 53.330 54.000 0.151 0.000 0.988 80 D CB 0.129 40.979 40.800 0.083 0.000 1.314 80 D HN -0.276 nan 8.370 nan 0.000 0.564 81 Y N 1.489 121.812 120.300 0.038 0.000 2.403 81 Y HA -0.143 4.407 4.550 -0.001 0.000 0.291 81 Y C 2.566 178.523 175.900 0.095 0.000 1.143 81 Y CA 1.490 59.629 58.100 0.065 0.000 1.257 81 Y CB -0.142 38.319 38.460 0.003 0.000 0.984 81 Y HN 0.466 nan 8.280 nan 0.000 0.550 82 S N -0.824 114.980 115.700 0.174 0.000 2.442 82 S HA -0.187 4.282 4.470 -0.001 0.000 0.236 82 S C 1.574 176.185 174.600 0.018 0.000 1.007 82 S CA 0.912 59.160 58.200 0.081 0.000 0.965 82 S CB -0.249 62.977 63.200 0.042 0.000 0.773 82 S HN 0.397 nan 8.310 nan 0.000 0.504 83 Q N -0.120 119.681 119.800 0.002 0.000 2.515 83 Q HA 0.104 4.443 4.340 -0.001 0.000 0.212 83 Q C 0.046 175.784 176.000 -0.437 0.000 0.970 83 Q CA 0.737 56.432 55.803 -0.179 0.000 0.941 83 Q CB -0.391 28.230 28.738 -0.195 0.000 0.998 83 Q HN 0.858 nan 8.270 nan 0.000 0.518 84 Y N -0.951 119.273 120.300 -0.127 0.000 2.682 84 Y HA 0.347 4.896 4.550 -0.001 0.000 0.251 84 Y C 1.244 177.084 175.900 -0.100 0.000 1.172 84 Y CA -0.036 57.971 58.100 -0.155 0.000 1.186 84 Y CB 0.840 39.136 38.460 -0.274 0.000 1.216 84 Y HN 0.161 nan 8.280 nan 0.000 0.540 85 G N 0.662 109.475 108.800 0.023 0.000 2.160 85 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.251 85 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.251 85 G C -0.465 174.473 174.900 0.065 0.000 1.008 85 G CA 0.370 45.485 45.100 0.025 0.000 0.724 85 G HN 0.154 nan 8.290 nan 0.000 0.514 86 V N 1.339 121.319 119.914 0.109 0.000 2.407 86 V HA 0.820 4.939 4.120 -0.001 0.000 0.291 86 V C 0.400 176.583 176.094 0.149 0.000 1.018 86 V CA 0.188 62.578 62.300 0.149 0.000 0.842 86 V CB 1.636 33.604 31.823 0.242 0.000 0.996 86 V HN 0.887 nan 8.190 nan 0.000 0.426 87 T N 0.550 115.161 114.554 0.095 0.000 2.896 87 T HA 0.836 5.186 4.350 -0.001 0.000 0.297 87 T C -0.359 174.370 174.700 0.049 0.000 1.108 87 T CA -0.620 61.521 62.100 0.067 0.000 1.004 87 T CB 2.243 71.136 68.868 0.042 0.000 1.159 87 T HN 0.715 nan 8.240 nan 0.000 0.499 88 T N -0.589 113.983 114.554 0.029 0.000 2.916 88 T HA 0.735 5.085 4.350 -0.001 0.000 0.292 88 T C -1.008 173.698 174.700 0.009 0.000 1.055 88 T CA -0.861 61.250 62.100 0.018 0.000 1.009 88 T CB 1.796 70.664 68.868 -0.001 0.000 1.118 88 T HN 0.733 nan 8.240 nan 0.000 0.497 89 N N 0.005 118.709 118.700 0.008 0.000 2.621 89 N HA 0.466 5.206 4.740 -0.001 0.000 0.271 89 N C 0.786 176.298 175.510 0.002 0.000 1.181 89 N CA 0.815 53.867 53.050 0.004 0.000 0.805 89 N CB 0.807 39.300 38.487 0.009 0.000 1.351 89 N HN 1.327 nan 8.380 nan 0.000 0.539 90 G N 2.502 111.293 108.800 -0.014 0.000 2.675 90 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.312 90 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.312 90 G C 0.786 175.670 174.900 -0.026 0.000 1.186 90 G CA 1.192 46.280 45.100 -0.021 0.000 0.965 90 G HN 1.052 nan 8.290 nan 0.000 0.548 91 T N -1.670 112.896 114.554 0.020 0.000 3.122 91 T HA 0.600 4.949 4.350 -0.001 0.000 0.250 91 T C 0.749 175.496 174.700 0.078 0.000 1.067 91 T CA 1.168 63.300 62.100 0.054 0.000 0.966 91 T CB 0.280 69.248 68.868 0.167 0.000 1.002 91 T HN 0.746 nan 8.240 nan 0.000 0.542 92 S N 1.486 117.220 115.700 0.057 0.000 2.475 92 S HA 0.717 5.186 4.470 -0.001 0.000 0.298 92 S C -1.004 173.634 174.600 0.063 0.000 1.119 92 S CA -0.807 57.434 58.200 0.068 0.000 1.085 92 S CB 1.582 64.810 63.200 0.048 0.000 1.028 92 S HN 0.454 nan 8.310 nan 0.000 0.489 93 L N 3.714 124.994 121.223 0.095 0.000 2.325 93 L HA 0.588 4.927 4.340 -0.001 0.000 0.281 93 L C -0.340 176.568 176.870 0.064 0.000 1.004 93 L CA -0.359 54.539 54.840 0.097 0.000 0.823 93 L CB 1.155 43.308 42.059 0.156 0.000 1.236 93 L HN 0.635 nan 8.230 nan 0.000 0.415 94 R N 5.674 126.198 120.500 0.041 0.000 2.338 94 R HA 0.653 4.992 4.340 -0.001 0.000 0.317 94 R C -1.744 174.572 176.300 0.026 0.000 0.968 94 R CA -0.628 55.477 56.100 0.007 0.000 0.849 94 R CB 0.879 31.183 30.300 0.006 0.000 1.128 94 R HN 0.780 nan 8.270 nan 0.000 0.448 95 L N 4.941 126.167 121.223 0.004 0.000 2.319 95 L HA 0.389 4.728 4.340 -0.001 0.000 0.281 95 L C -0.464 176.427 176.870 0.036 0.000 1.005 95 L CA -0.696 54.168 54.840 0.041 0.000 0.828 95 L CB 1.977 44.079 42.059 0.071 0.000 1.227 95 L HN 0.551 nan 8.230 nan 0.000 0.415 96 Q N 1.980 121.807 119.800 0.045 0.000 2.290 96 Q HA 0.192 4.531 4.340 -0.001 0.000 0.259 96 Q C 0.577 176.617 176.000 0.067 0.000 0.941 96 Q CA -0.402 55.432 55.803 0.052 0.000 0.912 96 Q CB 2.250 31.004 28.738 0.027 0.000 1.244 96 Q HN 0.518 nan 8.270 nan 0.000 0.441 97 H N 3.195 122.233 119.070 -0.053 0.000 2.363 97 H HA 0.086 4.642 4.556 -0.001 0.000 0.301 97 H C -0.065 175.161 175.328 -0.170 0.000 1.074 97 H CA 0.859 56.817 56.048 -0.150 0.000 1.354 97 H CB 0.587 30.201 29.762 -0.248 0.000 1.397 97 H HN 0.484 nan 8.280 nan 0.000 0.516 98 I N 1.686 122.199 120.570 -0.095 0.000 2.509 98 I HA 0.229 4.399 4.170 -0.001 0.000 0.293 98 I C -0.736 175.463 176.117 0.138 0.000 1.020 98 I CA -0.618 60.638 61.300 -0.073 0.000 1.088 98 I CB 2.704 40.668 38.000 -0.061 0.000 1.267 98 I HN 0.023 nan 8.210 nan 0.000 0.430 99 L N 5.923 127.192 121.223 0.077 0.000 2.313 99 L HA 0.470 4.809 4.340 -0.001 0.000 0.268 99 L C -1.597 175.351 176.870 0.131 0.000 1.010 99 L CA -1.552 53.317 54.840 0.047 0.000 0.814 99 L CB 1.618 43.643 42.059 -0.056 0.000 1.304 99 L HN 0.331 nan 8.230 nan 0.000 0.441 100 P HA -0.145 nan 4.420 nan 0.000 0.222 100 P C 0.518 177.843 177.300 0.040 0.000 1.147 100 P CA 0.927 64.043 63.100 0.026 0.000 0.790 100 P CB -0.070 31.570 31.700 -0.100 0.000 0.780 101 D N -1.370 119.029 120.400 -0.003 0.000 2.363 101 D HA 0.038 4.677 4.640 -0.001 0.000 0.226 101 D C 1.474 177.770 176.300 -0.007 0.000 1.020 101 D CA 0.787 54.777 54.000 -0.017 0.000 0.892 101 D CB -0.886 39.882 40.800 -0.053 0.000 0.900 101 D HN 0.254 nan 8.370 nan 0.000 0.531 102 G N -0.028 108.784 108.800 0.021 0.000 2.194 102 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.236 102 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.236 102 G C 0.368 175.257 174.900 -0.020 0.000 0.987 102 G CA -0.089 45.020 45.100 0.015 0.000 0.635 102 G HN 0.469 nan 8.290 nan 0.000 0.520 103 R N -0.364 120.104 120.500 -0.053 0.000 2.582 103 R HA 0.504 4.844 4.340 -0.001 0.000 0.271 103 R C 0.024 176.243 176.300 -0.136 0.000 1.078 103 R CA -0.058 55.986 56.100 -0.094 0.000 1.127 103 R CB 1.298 31.517 30.300 -0.135 0.000 1.038 103 R HN 0.092 nan 8.270 nan 0.000 0.500 104 V N 4.670 124.474 119.914 -0.183 0.000 2.225 104 V HA 0.132 4.251 4.120 -0.001 0.000 0.264 104 V C -1.458 174.443 176.094 -0.322 0.000 1.067 104 V CA -1.040 61.043 62.300 -0.360 0.000 0.903 104 V CB 0.958 32.537 31.823 -0.405 0.000 1.136 104 V HN 0.806 nan 8.190 nan 0.000 0.456 105 P HA -0.097 nan 4.420 nan 0.000 0.220 105 P C 0.868 178.104 177.300 -0.105 0.000 1.148 105 P CA 0.769 63.788 63.100 -0.136 0.000 0.803 105 P CB 0.282 31.926 31.700 -0.092 0.000 0.782 106 S N 0.223 115.827 115.700 -0.159 0.000 3.447 106 S HA -0.077 4.393 4.470 -0.001 0.000 0.371 106 S C -1.962 172.675 174.600 0.062 0.000 0.951 106 S CA -0.131 58.095 58.200 0.044 0.000 1.269 106 S CB -1.221 61.994 63.200 0.026 0.000 0.919 106 S HN 0.251 nan 8.310 nan 0.000 0.516 107 P HA 0.216 nan 4.420 nan 0.000 0.271 107 P C -0.267 177.045 177.300 0.019 0.000 1.216 107 P CA -0.077 63.035 63.100 0.021 0.000 0.776 107 P CB 0.540 32.261 31.700 0.034 0.000 0.881 108 R N 2.203 122.658 120.500 -0.074 0.000 2.480 108 R HA 0.536 4.876 4.340 -0.001 0.000 0.306 108 R C -0.747 175.357 176.300 -0.327 0.000 0.958 108 R CA -0.773 55.245 56.100 -0.138 0.000 0.861 108 R CB 1.270 31.464 30.300 -0.177 0.000 1.171 108 R HN 0.412 nan 8.270 nan 0.000 0.445 109 V N 1.096 120.809 119.914 -0.335 0.000 3.001 109 V HA 0.699 4.819 4.120 -0.001 0.000 0.314 109 V C -1.507 174.254 176.094 -0.556 0.000 1.099 109 V CA -0.900 61.136 62.300 -0.440 0.000 0.989 109 V CB 1.761 33.532 31.823 -0.087 0.000 1.040 109 V HN 0.651 nan 8.190 nan 0.000 0.434 110 Y N 1.463 121.800 120.300 0.062 0.000 2.562 110 Y HA 0.769 5.319 4.550 -0.001 0.000 0.343 110 Y C -0.318 175.632 175.900 0.083 0.000 1.025 110 Y CA -1.624 56.477 58.100 0.002 0.000 1.082 110 Y CB 1.685 40.101 38.460 -0.073 0.000 1.264 110 Y HN 0.706 nan 8.280 nan 0.000 0.478 111 L N 2.948 124.293 121.223 0.204 0.000 2.260 111 L HA 0.444 4.783 4.340 -0.001 0.000 0.289 111 L C -0.932 176.097 176.870 0.264 0.000 1.057 111 L CA 0.065 55.011 54.840 0.177 0.000 0.811 111 L CB -0.095 42.032 42.059 0.113 0.000 1.184 111 L HN 0.550 nan 8.230 nan 0.000 0.429 112 L N 3.686 125.039 121.223 0.216 0.000 2.379 112 L HA 0.374 4.714 4.340 -0.001 0.000 0.269 112 L C 0.123 177.083 176.870 0.149 0.000 1.084 112 L CA -0.952 53.987 54.840 0.165 0.000 0.802 112 L CB 1.223 43.296 42.059 0.023 0.000 1.175 112 L HN 0.668 nan 8.230 nan 0.000 0.448 113 D N 1.175 121.648 120.400 0.121 0.000 2.393 113 D HA -0.030 4.610 4.640 -0.001 0.000 0.246 113 D C 0.806 177.208 176.300 0.170 0.000 1.275 113 D CA -0.375 53.697 54.000 0.120 0.000 0.979 113 D CB 0.534 41.390 40.800 0.094 0.000 1.101 113 D HN 0.568 nan 8.370 nan 0.000 0.505 114 K N -1.499 118.990 120.400 0.148 0.000 2.360 114 K HA -0.150 4.169 4.320 -0.001 0.000 0.201 114 K C 1.446 178.169 176.600 0.206 0.000 1.046 114 K CA 1.563 57.987 56.287 0.229 0.000 0.945 114 K CB -0.729 31.840 32.500 0.116 0.000 0.750 114 K HN 0.538 nan 8.250 nan 0.000 0.464 115 T N -1.507 113.103 114.554 0.093 0.000 3.088 115 T HA 0.127 4.477 4.350 -0.001 0.000 0.259 115 T C 0.658 175.342 174.700 -0.028 0.000 1.122 115 T CA 0.294 62.411 62.100 0.028 0.000 1.095 115 T CB -0.228 68.652 68.868 0.020 0.000 0.930 115 T HN 0.420 nan 8.240 nan 0.000 0.508 116 K N -0.533 119.826 120.400 -0.069 0.000 3.529 116 K HA -0.211 4.108 4.320 -0.001 0.000 0.313 116 K C 1.037 177.602 176.600 -0.058 0.000 1.316 116 K CA 1.363 57.520 56.287 -0.216 0.000 0.988 116 K CB -1.061 31.201 32.500 -0.396 0.000 1.252 116 K HN 0.364 nan 8.250 nan 0.000 0.438 117 R N 0.441 120.936 120.500 -0.008 0.000 2.437 117 R HA 0.229 4.569 4.340 -0.001 0.000 0.257 117 R C -0.213 176.039 176.300 -0.080 0.000 0.927 117 R CA 0.023 56.125 56.100 0.004 0.000 1.078 117 R CB 0.678 30.987 30.300 0.014 0.000 1.161 117 R HN 0.080 nan 8.270 nan 0.000 0.529 118 R N -0.429 120.003 120.500 -0.113 0.000 2.651 118 R HA 0.286 4.625 4.340 -0.001 0.000 0.278 118 R C -1.305 174.913 176.300 -0.138 0.000 1.010 118 R CA -0.977 55.043 56.100 -0.134 0.000 0.896 118 R CB 1.332 31.617 30.300 -0.024 0.000 1.211 118 R HN -0.111 nan 8.270 nan 0.000 0.456 119 Y N 1.038 121.364 120.300 0.044 0.000 2.480 119 Y HA -0.013 4.537 4.550 -0.001 0.000 0.338 119 Y C 0.961 176.877 175.900 0.026 0.000 1.220 119 Y CA -0.074 58.044 58.100 0.030 0.000 1.430 119 Y CB 0.349 38.806 38.460 -0.006 0.000 1.311 119 Y HN 0.483 nan 8.280 nan 0.000 0.575 120 E N 2.912 123.242 120.200 0.216 0.000 2.292 120 E HA 0.088 4.438 4.350 -0.001 0.000 0.265 120 E C -1.103 175.546 176.600 0.082 0.000 1.093 120 E CA -0.118 56.379 56.400 0.161 0.000 0.922 120 E CB 0.095 29.918 29.700 0.205 0.000 1.001 120 E HN 0.278 nan 8.360 nan 0.000 0.444 121 M N 5.236 124.872 119.600 0.061 0.000 2.108 121 M HA 0.251 4.730 4.480 -0.001 0.000 0.354 121 M C -0.886 175.327 176.300 -0.145 0.000 1.229 121 M CA -0.745 54.505 55.300 -0.085 0.000 1.081 121 M CB 0.269 32.835 32.600 -0.056 0.000 1.606 121 M HN 0.398 nan 8.290 nan 0.000 0.467 122 L N 4.510 125.530 121.223 -0.337 0.000 2.307 122 L HA 0.362 4.701 4.340 -0.001 0.000 0.282 122 L C 0.333 176.916 176.870 -0.479 0.000 1.051 122 L CA -0.022 54.606 54.840 -0.354 0.000 0.804 122 L CB 0.693 42.402 42.059 -0.583 0.000 1.197 122 L HN 0.486 nan 8.230 nan 0.000 0.431 123 H N 5.416 124.413 119.070 -0.121 0.000 2.675 123 H HA 0.297 4.852 4.556 -0.001 0.000 0.258 123 H C 0.265 175.580 175.328 -0.022 0.000 1.271 123 H CA -0.178 55.824 56.048 -0.077 0.000 1.462 123 H CB 1.171 30.910 29.762 -0.038 0.000 1.467 123 H HN 0.590 nan 8.280 nan 0.000 0.501 124 L N 0.778 121.997 121.223 -0.007 0.000 2.554 124 L HA 0.074 4.413 4.340 -0.001 0.000 0.225 124 L C 0.708 177.693 176.870 0.192 0.000 1.104 124 L CA 0.341 55.202 54.840 0.036 0.000 0.866 124 L CB 0.352 42.170 42.059 -0.401 0.000 1.047 124 L HN 0.291 nan 8.230 nan 0.000 0.468 125 T N 1.033 115.673 114.554 0.143 0.000 2.831 125 T HA 0.235 4.585 4.350 -0.001 0.000 0.291 125 T C 1.152 175.965 174.700 0.189 0.000 0.981 125 T CA 1.045 63.251 62.100 0.176 0.000 1.174 125 T CB 0.608 69.544 68.868 0.113 0.000 0.929 125 T HN 0.583 nan 8.240 nan 0.000 0.532 126 G N 2.330 111.175 108.800 0.074 0.000 2.157 126 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.248 126 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.248 126 G C -0.094 174.467 174.900 -0.564 0.000 0.979 126 G CA -0.279 44.669 45.100 -0.253 0.000 0.650 126 G HN 0.595 nan 8.290 nan 0.000 0.529 127 F N 0.136 120.227 119.950 0.236 0.000 2.764 127 F HA 0.744 5.270 4.527 -0.001 0.000 0.347 127 F C 0.297 176.315 175.800 0.362 0.000 1.151 127 F CA -0.580 57.578 58.000 0.264 0.000 1.021 127 F CB 1.212 40.365 39.000 0.255 0.000 1.438 127 F HN 0.254 nan 8.300 nan 0.000 0.516 128 E N 0.049 120.592 120.200 0.573 0.000 2.367 128 E HA 0.566 4.916 4.350 -0.001 0.000 0.273 128 E C -2.145 174.776 176.600 0.535 0.000 0.903 128 E CA -0.703 55.990 56.400 0.489 0.000 0.764 128 E CB 3.024 32.919 29.700 0.324 0.000 1.252 128 E HN 0.436 nan 8.360 nan 0.000 0.446 129 F N 1.230 121.394 119.950 0.357 0.000 2.529 129 F HA 0.536 5.062 4.527 -0.001 0.000 0.320 129 F C -1.250 174.697 175.800 0.245 0.000 1.118 129 F CA -0.116 58.089 58.000 0.341 0.000 0.915 129 F CB 2.437 41.609 39.000 0.286 0.000 1.161 129 F HN 0.512 nan 8.300 nan 0.000 0.445 130 T N 6.556 121.016 114.554 -0.156 0.000 2.900 130 T HA 0.725 5.074 4.350 -0.001 0.000 0.295 130 T C -1.500 173.167 174.700 -0.056 0.000 1.044 130 T CA -0.377 61.681 62.100 -0.070 0.000 0.995 130 T CB 1.617 70.446 68.868 -0.064 0.000 1.072 130 T HN 0.476 nan 8.240 nan 0.000 0.473 131 F N -0.723 119.150 119.950 -0.127 0.000 2.686 131 F HA 0.763 5.290 4.527 -0.001 0.000 0.311 131 F C -1.528 174.216 175.800 -0.094 0.000 1.128 131 F CA -1.280 56.661 58.000 -0.098 0.000 0.946 131 F CB 0.924 39.898 39.000 -0.043 0.000 1.336 131 F HN 0.256 nan 8.300 nan 0.000 0.457 132 D N 1.298 121.708 120.400 0.017 0.000 2.217 132 D HA 0.610 5.250 4.640 -0.001 0.000 0.248 132 D C -1.093 175.199 176.300 -0.013 0.000 1.008 132 D CA -0.385 53.552 54.000 -0.105 0.000 0.914 132 D CB 2.571 43.347 40.800 -0.040 0.000 1.182 132 D HN 0.609 nan 8.370 nan 0.000 0.451 133 V N 0.729 120.486 119.914 -0.260 0.000 2.971 133 V HA 0.311 4.430 4.120 -0.001 0.000 0.309 133 V C -1.825 174.074 176.094 -0.326 0.000 1.130 133 V CA -0.715 61.443 62.300 -0.237 0.000 0.964 133 V CB 2.557 34.184 31.823 -0.328 0.000 1.029 133 V HN 0.472 nan 8.190 nan 0.000 0.427 134 D N 4.490 124.794 120.400 -0.159 0.000 2.453 134 D HA 0.623 5.262 4.640 -0.001 0.000 0.238 134 D C 0.255 176.552 176.300 -0.005 0.000 1.088 134 D CA 0.167 54.118 54.000 -0.081 0.000 0.854 134 D CB 1.952 42.728 40.800 -0.040 0.000 1.076 134 D HN 0.715 nan 8.370 nan 0.000 0.533 135 A N 2.820 125.694 122.820 0.090 0.000 2.430 135 A HA 0.083 4.402 4.320 -0.001 0.000 0.243 135 A C 1.753 179.426 177.584 0.147 0.000 1.254 135 A CA 0.486 52.649 52.037 0.211 0.000 0.914 135 A CB -0.317 18.959 19.000 0.461 0.000 0.998 135 A HN 0.592 nan 8.150 nan 0.000 0.515 136 T N -1.295 113.318 114.554 0.098 0.000 2.803 136 T HA -0.132 4.218 4.350 -0.001 0.000 0.269 136 T C 1.245 175.977 174.700 0.054 0.000 1.052 136 T CA 1.556 63.697 62.100 0.069 0.000 1.136 136 T CB -0.382 68.517 68.868 0.053 0.000 0.864 136 T HN 0.422 nan 8.240 nan 0.000 0.467 137 K N 1.117 121.548 120.400 0.053 0.000 2.684 137 K HA 0.357 4.676 4.320 -0.001 0.000 0.215 137 K C -0.484 176.141 176.600 0.041 0.000 1.073 137 K CA -0.105 56.211 56.287 0.048 0.000 1.197 137 K CB -0.012 32.521 32.500 0.054 0.000 0.955 137 K HN 0.423 nan 8.250 nan 0.000 0.473 138 L N 3.027 124.275 121.223 0.042 0.000 2.384 138 L HA 0.321 4.661 4.340 -0.001 0.000 0.261 138 L C -2.265 174.605 176.870 0.001 0.000 1.024 138 L CA -1.924 52.929 54.840 0.021 0.000 0.899 138 L CB 0.957 43.047 42.059 0.050 0.000 1.243 138 L HN -0.039 nan 8.230 nan 0.000 0.449 139 P HA 0.109 nan 4.420 nan 0.000 0.279 139 P C -0.119 177.142 177.300 -0.066 0.000 1.282 139 P CA -0.653 62.430 63.100 -0.029 0.000 0.788 139 P CB 0.801 32.492 31.700 -0.016 0.000 1.139 140 c N -0.481 118.071 118.600 -0.080 0.000 2.431 140 c HA 0.258 4.827 4.570 -0.001 0.000 0.397 140 c C 2.070 176.080 174.090 -0.134 0.000 1.436 140 c CA 2.046 58.304 56.329 -0.119 0.000 1.596 140 c CB -1.694 40.752 42.510 -0.107 0.000 2.550 140 c HN 0.985 nan 8.230 nan 0.000 0.596 141 G N 2.955 111.636 108.800 -0.199 0.000 2.253 141 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.251 141 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.251 141 G C 0.089 174.854 174.900 -0.225 0.000 0.998 141 G CA 0.235 45.205 45.100 -0.216 0.000 0.621 141 G HN 0.592 nan 8.290 nan 0.000 0.524 142 M N 0.793 120.272 119.600 -0.200 0.000 2.235 142 M HA 0.434 4.913 4.480 -0.001 0.000 0.351 142 M C 0.038 176.117 176.300 -0.369 0.000 1.178 142 M CA -0.766 54.385 55.300 -0.248 0.000 1.143 142 M CB 1.096 33.597 32.600 -0.165 0.000 1.530 142 M HN 0.234 nan 8.290 nan 0.000 0.461 143 N N 1.844 120.242 118.700 -0.504 0.000 2.524 143 N HA 0.225 4.964 4.740 -0.001 0.000 0.261 143 N C -1.387 174.004 175.510 -0.199 0.000 0.998 143 N CA -0.155 52.590 53.050 -0.510 0.000 0.915 143 N CB 1.074 38.959 38.487 -1.003 0.000 1.187 143 N HN 0.629 nan 8.380 nan 0.000 0.507 144 S N 2.264 117.972 115.700 0.014 0.000 2.475 144 S HA 0.809 5.278 4.470 -0.001 0.000 0.281 144 S C -0.098 174.793 174.600 0.486 0.000 1.198 144 S CA -0.743 57.645 58.200 0.314 0.000 1.063 144 S CB 1.244 64.705 63.200 0.436 0.000 0.972 144 S HN 0.595 nan 8.310 nan 0.000 0.486 145 A N 3.534 126.733 122.820 0.632 0.000 2.365 145 A HA 0.839 5.159 4.320 -0.001 0.000 0.318 145 A C -0.908 177.068 177.584 0.654 0.000 1.091 145 A CA -0.931 51.503 52.037 0.661 0.000 0.763 145 A CB 1.332 20.702 19.000 0.618 0.000 1.248 145 A HN 1.213 nan 8.150 nan 0.000 0.442 146 L N 2.984 124.539 121.223 0.553 0.000 2.541 146 L HA 0.742 5.081 4.340 -0.001 0.000 0.266 146 L C -1.653 175.344 176.870 0.213 0.000 0.966 146 L CA -0.538 54.346 54.840 0.074 0.000 0.871 146 L CB 1.333 43.035 42.059 -0.595 0.000 1.232 146 L HN 0.953 nan 8.230 nan 0.000 0.408 147 Y N 2.994 123.256 120.300 -0.063 0.000 2.725 147 Y HA 0.745 5.294 4.550 -0.001 0.000 0.333 147 Y C -2.037 173.798 175.900 -0.109 0.000 1.242 147 Y CA -1.573 56.509 58.100 -0.031 0.000 1.059 147 Y CB 1.219 39.740 38.460 0.101 0.000 1.306 147 Y HN 0.322 nan 8.280 nan 0.000 0.454 148 L N 1.931 123.146 121.223 -0.013 0.000 2.346 148 L HA 0.786 5.125 4.340 -0.001 0.000 0.276 148 L C -0.466 176.371 176.870 -0.054 0.000 1.006 148 L CA -0.806 53.931 54.840 -0.171 0.000 0.817 148 L CB 2.137 44.066 42.059 -0.216 0.000 1.272 148 L HN 0.737 nan 8.230 nan 0.000 0.421 149 S N 0.399 116.002 115.700 -0.162 0.000 2.542 149 S HA 0.223 4.692 4.470 -0.001 0.000 0.293 149 S C -0.378 174.103 174.600 -0.199 0.000 1.089 149 S CA -0.632 57.483 58.200 -0.142 0.000 0.961 149 S CB 2.083 65.168 63.200 -0.192 0.000 1.062 149 S HN 0.600 nan 8.310 nan 0.000 0.483 150 E N 2.719 122.824 120.200 -0.158 0.000 2.346 150 E HA 0.159 4.508 4.350 -0.001 0.000 0.317 150 E C -0.498 176.023 176.600 -0.132 0.000 1.404 150 E CA -0.042 56.273 56.400 -0.141 0.000 1.534 150 E CB -0.083 29.558 29.700 -0.098 0.000 1.309 150 E HN 0.484 nan 8.360 nan 0.000 0.499 151 M N 1.087 120.579 119.600 -0.179 0.000 2.247 151 M HA 0.122 4.602 4.480 -0.001 0.000 0.326 151 M C 0.571 176.867 176.300 -0.007 0.000 1.134 151 M CA -0.418 54.801 55.300 -0.134 0.000 1.136 151 M CB 0.752 33.169 32.600 -0.305 0.000 1.454 151 M HN 0.249 nan 8.290 nan 0.000 0.467 152 H N 2.531 121.605 119.070 0.006 0.000 2.764 152 H HA 0.095 4.651 4.556 -0.001 0.000 0.341 152 H C -2.015 173.403 175.328 0.149 0.000 1.072 152 H CA -1.134 54.950 56.048 0.060 0.000 1.444 152 H CB 1.095 30.893 29.762 0.060 0.000 1.458 152 H HN 0.342 nan 8.280 nan 0.000 0.572 153 P HA -0.113 nan 4.420 nan 0.000 0.218 153 P C 1.051 178.426 177.300 0.126 0.000 1.148 153 P CA 1.768 64.902 63.100 0.055 0.000 0.822 153 P CB 0.133 31.782 31.700 -0.086 0.000 0.784 154 T N -5.684 109.033 114.554 0.272 0.000 3.145 154 T HA 0.404 4.754 4.350 -0.001 0.000 0.255 154 T C 1.323 176.090 174.700 0.111 0.000 1.039 154 T CA 0.183 62.364 62.100 0.135 0.000 0.928 154 T CB -0.909 68.054 68.868 0.159 0.000 1.029 154 T HN 0.213 nan 8.240 nan 0.000 0.554 155 G N 1.388 110.350 108.800 0.269 0.000 2.198 155 G HA2 0.053 4.012 3.960 -0.001 0.000 0.260 155 G HA3 0.053 4.012 3.960 -0.001 0.000 0.260 155 G C 0.659 175.605 174.900 0.075 0.000 1.025 155 G CA 0.259 45.517 45.100 0.264 0.000 0.769 155 G HN 1.877 nan 8.290 nan 0.000 0.507 156 A N -1.490 121.243 122.820 -0.145 0.000 2.739 156 A HA -0.158 4.162 4.320 -0.001 0.000 0.296 156 A C 0.863 178.325 177.584 -0.203 0.000 1.488 156 A CA 2.433 54.149 52.037 -0.535 0.000 0.746 156 A CB -1.663 17.111 19.000 -0.376 0.000 1.047 156 A HN 1.953 nan 8.150 nan 0.000 0.477 157 K N 0.432 120.773 120.400 -0.098 0.000 2.511 157 K HA 0.344 4.664 4.320 -0.001 0.000 0.280 157 K C 0.588 177.149 176.600 -0.065 0.000 1.008 157 K CA 0.980 57.242 56.287 -0.041 0.000 1.050 157 K CB 0.121 32.618 32.500 -0.006 0.000 0.889 157 K HN 1.425 nan 8.250 nan 0.000 0.484 158 S N 1.873 117.540 115.700 -0.054 0.000 2.636 158 S HA 0.151 4.620 4.470 -0.001 0.000 0.268 158 S C 0.587 175.129 174.600 -0.097 0.000 1.159 158 S CA -0.853 57.303 58.200 -0.073 0.000 0.815 158 S CB 1.135 64.296 63.200 -0.066 0.000 1.130 158 S HN 0.762 nan 8.310 nan 0.000 0.471 159 K N -0.058 120.234 120.400 -0.179 0.000 2.049 159 K HA -0.247 4.073 4.320 -0.001 0.000 0.219 159 K C 1.003 177.433 176.600 -0.283 0.000 1.056 159 K CA 2.548 58.643 56.287 -0.320 0.000 0.946 159 K CB -0.581 31.577 32.500 -0.571 0.000 0.723 159 K HN 0.697 nan 8.250 nan 0.000 0.453 160 Y N -0.712 119.576 120.300 -0.020 0.000 2.482 160 Y HA 0.145 4.695 4.550 -0.000 0.000 0.270 160 Y C 0.489 176.379 175.900 -0.017 0.000 1.152 160 Y CA -0.018 58.074 58.100 -0.014 0.000 1.292 160 Y CB 0.178 38.637 38.460 -0.000 0.000 1.070 160 Y HN 0.165 nan 8.280 nan 0.000 0.528 161 N N 1.053 119.802 118.700 0.083 0.000 2.886 161 N HA 0.185 4.925 4.740 -0.001 0.000 0.285 161 N C -2.275 173.229 175.510 -0.010 0.000 1.706 161 N CA -2.354 50.714 53.050 0.031 0.000 0.904 161 N CB 0.738 39.248 38.487 0.038 0.000 1.224 161 N HN -0.100 nan 8.380 nan 0.000 0.488 162 P HA 0.031 nan 4.420 nan 0.000 0.223 162 P C 1.323 178.611 177.300 -0.021 0.000 1.151 162 P CA 0.637 63.713 63.100 -0.040 0.000 0.787 162 P CB 0.225 31.892 31.700 -0.055 0.000 0.788 163 G N 0.170 108.947 108.800 -0.039 0.000 2.433 163 G HA2 0.069 4.029 3.960 -0.001 0.000 0.216 163 G HA3 0.069 4.029 3.960 -0.001 0.000 0.216 163 G C 1.067 176.101 174.900 0.222 0.000 1.186 163 G CA 0.968 46.113 45.100 0.074 0.000 0.779 163 G HN 0.572 nan 8.290 nan 0.000 0.543 164 G N -0.198 108.674 108.800 0.120 0.000 2.578 164 G HA2 0.063 4.023 3.960 -0.001 0.000 0.275 164 G HA3 0.063 4.023 3.960 -0.001 0.000 0.275 164 G C 1.382 176.362 174.900 0.133 0.000 1.271 164 G CA 1.584 46.745 45.100 0.102 0.000 0.941 164 G HN 1.355 nan 8.290 nan 0.000 0.564 165 A N -1.735 121.074 122.820 -0.019 0.000 2.019 165 A HA 0.065 4.384 4.320 -0.001 0.000 0.219 165 A C 2.107 179.673 177.584 -0.031 0.000 1.164 165 A CA 2.431 54.312 52.037 -0.260 0.000 0.644 165 A CB -0.496 17.977 19.000 -0.880 0.000 0.805 165 A HN 1.366 nan 8.150 nan 0.000 0.449 166 Y N -1.453 118.813 120.300 -0.056 0.000 2.315 166 Y HA -0.231 4.319 4.550 -0.001 0.000 0.288 166 Y C 1.248 177.134 175.900 -0.023 0.000 1.154 166 Y CA 1.876 59.956 58.100 -0.034 0.000 1.229 166 Y CB -0.113 38.331 38.460 -0.025 0.000 0.980 166 Y HN 0.423 nan 8.280 nan 0.000 0.540 167 Y N -0.791 119.643 120.300 0.223 0.000 2.584 167 Y HA 0.324 4.874 4.550 -0.001 0.000 0.254 167 Y C 1.419 177.355 175.900 0.060 0.000 1.177 167 Y CA 0.040 58.162 58.100 0.036 0.000 1.216 167 Y CB 0.680 39.078 38.460 -0.102 0.000 1.172 167 Y HN 0.075 nan 8.280 nan 0.000 0.529 168 G N 1.485 110.499 108.800 0.358 0.000 2.198 168 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.257 168 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.257 168 G C 0.304 175.503 174.900 0.498 0.000 1.042 168 G CA 0.395 45.831 45.100 0.561 0.000 0.791 168 G HN 0.427 nan 8.290 nan 0.000 0.502 169 T N -2.937 111.832 114.554 0.358 0.000 2.828 169 T HA 0.627 4.976 4.350 -0.001 0.000 0.290 169 T C 1.583 176.452 174.700 0.282 0.000 1.019 169 T CA 0.801 63.062 62.100 0.267 0.000 1.031 169 T CB 1.854 70.820 68.868 0.164 0.000 1.001 169 T HN 2.110 nan 8.240 nan 0.000 0.531 170 G N -0.132 108.792 108.800 0.207 0.000 2.141 170 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.231 170 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.231 170 G C -0.179 174.760 174.900 0.064 0.000 0.984 170 G CA -0.023 45.162 45.100 0.141 0.000 0.660 170 G HN 1.132 nan 8.290 nan 0.000 0.525 171 Y N 1.579 121.875 120.300 -0.008 0.000 2.702 171 Y HA 0.344 4.893 4.550 -0.001 0.000 0.336 171 Y C 1.055 176.969 175.900 0.023 0.000 1.235 171 Y CA 0.276 58.342 58.100 -0.056 0.000 1.492 171 Y CB 0.311 38.840 38.460 0.115 0.000 1.308 171 Y HN 0.937 nan 8.280 nan 0.000 0.589 172 c N 4.034 122.062 118.600 -0.953 0.000 3.288 172 c HA 0.889 5.459 4.570 -0.001 0.000 0.318 172 c C -1.344 172.238 174.090 -0.846 0.000 1.356 172 c CA -0.516 55.413 56.329 -0.667 0.000 1.359 172 c CB 1.289 43.627 42.510 -0.287 0.000 1.688 172 c HN 0.970 nan 8.230 nan 0.000 0.467 173 D N -0.398 119.751 120.400 -0.419 0.000 2.768 173 D HA 0.569 5.208 4.640 -0.001 0.000 0.327 173 D C 0.289 176.462 176.300 -0.211 0.000 1.302 173 D CA -0.051 53.798 54.000 -0.251 0.000 0.897 173 D CB 1.009 41.756 40.800 -0.087 0.000 1.420 173 D HN 1.034 nan 8.370 nan 0.000 0.494 174 A N -0.837 121.851 122.820 -0.220 0.000 2.235 174 A HA -0.038 4.282 4.320 -0.001 0.000 0.208 174 A C 1.247 178.678 177.584 -0.254 0.000 1.172 174 A CA 0.738 52.657 52.037 -0.197 0.000 0.786 174 A CB -0.530 18.377 19.000 -0.156 0.000 0.804 174 A HN 0.368 nan 8.150 nan 0.000 0.479 175 Q N -1.888 117.666 119.800 -0.410 0.000 2.425 175 Q HA 0.061 4.401 4.340 -0.001 0.000 0.204 175 Q C 0.690 176.335 176.000 -0.592 0.000 0.933 175 Q CA 0.521 55.939 55.803 -0.641 0.000 0.939 175 Q CB -0.687 27.266 28.738 -1.309 0.000 1.044 175 Q HN 0.644 nan 8.270 nan 0.000 0.513 176 c N 1.574 119.957 118.600 -0.362 0.000 4.365 176 c HA -0.181 4.389 4.570 -0.001 0.000 0.299 176 c C 0.129 174.148 174.090 -0.119 0.000 1.409 176 c CA -0.631 55.590 56.329 -0.180 0.000 2.007 176 c CB -3.079 39.368 42.510 -0.105 0.000 1.264 176 c HN 0.259 nan 8.230 nan 0.000 0.777 177 F N -0.266 119.677 119.950 -0.011 0.000 2.506 177 F HA 0.365 4.892 4.527 -0.001 0.000 0.351 177 F C 0.843 176.534 175.800 -0.182 0.000 1.136 177 F CA -0.078 57.858 58.000 -0.107 0.000 1.298 177 F CB 0.318 39.304 39.000 -0.022 0.000 1.145 177 F HN -0.013 nan 8.300 nan 0.000 0.593 178 V N 2.359 122.210 119.914 -0.106 0.000 2.432 178 V HA 0.330 4.450 4.120 -0.001 0.000 0.271 178 V C 0.165 176.094 176.094 -0.275 0.000 1.046 178 V CA -0.465 61.734 62.300 -0.168 0.000 0.945 178 V CB 0.543 32.256 31.823 -0.182 0.000 0.992 178 V HN 0.893 nan 8.190 nan 0.000 0.471 179 T N 3.503 117.990 114.554 -0.111 0.000 2.908 179 T HA 0.495 4.845 4.350 -0.001 0.000 0.290 179 T C -1.903 172.795 174.700 -0.003 0.000 1.034 179 T CA -2.152 59.925 62.100 -0.038 0.000 1.010 179 T CB 2.357 71.308 68.868 0.138 0.000 1.068 179 T HN 0.376 nan 8.240 nan 0.000 0.481 180 P HA 0.102 nan 4.420 nan 0.000 0.223 180 P C -0.339 176.788 177.300 -0.288 0.000 1.151 180 P CA 0.568 63.619 63.100 -0.081 0.000 0.787 180 P CB -0.036 31.679 31.700 0.023 0.000 0.788 181 F N -0.388 119.581 119.950 0.032 0.000 2.532 181 F HA 0.493 5.020 4.527 -0.001 0.000 0.321 181 F C 0.557 176.385 175.800 0.046 0.000 1.089 181 F CA -1.075 56.943 58.000 0.031 0.000 0.926 181 F CB 1.749 40.774 39.000 0.040 0.000 1.168 181 F HN -0.369 nan 8.300 nan 0.000 0.459 182 I N 2.653 123.323 120.570 0.167 0.000 2.533 182 I HA 0.271 4.441 4.170 -0.001 0.000 0.290 182 I C -0.443 175.739 176.117 0.109 0.000 1.056 182 I CA -0.867 60.502 61.300 0.116 0.000 1.057 182 I CB 1.716 39.737 38.000 0.035 0.000 1.240 182 I HN 0.586 nan 8.210 nan 0.000 0.423 183 N N 4.475 123.237 118.700 0.104 0.000 2.721 183 N HA -0.193 4.546 4.740 -0.001 0.000 0.249 183 N C 0.905 176.471 175.510 0.093 0.000 1.072 183 N CA 1.427 54.520 53.050 0.073 0.000 0.710 183 N CB -0.851 37.644 38.487 0.014 0.000 0.993 183 N HN 1.171 nan 8.380 nan 0.000 0.547 184 G N -1.692 107.196 108.800 0.147 0.000 2.166 184 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.260 184 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.260 184 G C -0.027 175.017 174.900 0.240 0.000 0.986 184 G CA 0.788 45.975 45.100 0.144 0.000 0.683 184 G HN 0.463 nan 8.290 nan 0.000 0.527 185 L N 0.021 121.405 121.223 0.268 0.000 2.362 185 L HA 0.695 5.034 4.340 -0.001 0.000 0.271 185 L C 1.163 178.095 176.870 0.104 0.000 1.002 185 L CA -0.843 54.127 54.840 0.217 0.000 0.818 185 L CB 1.895 44.013 42.059 0.098 0.000 1.298 185 L HN 0.149 nan 8.230 nan 0.000 0.420 186 G N 0.312 109.047 108.800 -0.108 0.000 2.305 186 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.243 186 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.243 186 G C 0.074 174.782 174.900 -0.320 0.000 1.288 186 G CA -0.083 44.685 45.100 -0.553 0.000 0.901 186 G HN 0.674 nan 8.290 nan 0.000 0.516 187 N N 2.796 121.290 118.700 -0.345 0.000 3.188 187 N HA 0.051 4.791 4.740 -0.001 0.000 0.279 187 N C 1.617 177.020 175.510 -0.179 0.000 1.213 187 N CA -0.788 52.145 53.050 -0.195 0.000 1.138 187 N CB 0.039 38.435 38.487 -0.152 0.000 1.417 187 N HN 0.290 nan 8.380 nan 0.000 0.526 188 I N 0.574 121.047 120.570 -0.161 0.000 2.264 188 I HA -0.195 3.975 4.170 -0.001 0.000 0.248 188 I C 1.265 177.318 176.117 -0.106 0.000 1.111 188 I CA 1.237 62.455 61.300 -0.137 0.000 1.382 188 I CB -0.600 37.330 38.000 -0.117 0.000 1.060 188 I HN 0.532 nan 8.210 nan 0.000 0.418 189 E N 0.343 120.486 120.200 -0.096 0.000 2.479 189 E HA 0.187 4.536 4.350 -0.001 0.000 0.193 189 E C 1.097 177.649 176.600 -0.080 0.000 1.049 189 E CA 0.374 56.727 56.400 -0.080 0.000 0.870 189 E CB 0.054 29.710 29.700 -0.073 0.000 0.944 189 E HN 0.559 nan 8.360 nan 0.000 0.492 190 G N 2.818 111.563 108.800 -0.093 0.000 2.273 190 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.280 190 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.280 190 G C 0.006 174.857 174.900 -0.082 0.000 1.047 190 G CA 0.367 45.413 45.100 -0.089 0.000 0.869 190 G HN 0.132 nan 8.290 nan 0.000 0.502 191 K N -0.264 120.083 120.400 -0.088 0.000 2.138 191 K HA 0.503 4.823 4.320 -0.001 0.000 0.251 191 K C 1.115 177.669 176.600 -0.077 0.000 1.015 191 K CA 0.068 56.302 56.287 -0.088 0.000 0.917 191 K CB 0.809 33.238 32.500 -0.118 0.000 1.021 191 K HN 0.285 nan 8.250 nan 0.000 0.485 192 G N -0.164 108.596 108.800 -0.067 0.000 2.425 192 G HA2 0.151 4.111 3.960 -0.001 0.000 0.302 192 G HA3 0.151 4.111 3.960 -0.001 0.000 0.302 192 G C -0.787 174.087 174.900 -0.044 0.000 1.159 192 G CA -0.401 44.672 45.100 -0.044 0.000 0.865 192 G HN 0.359 nan 8.290 nan 0.000 0.515 193 S N 0.041 115.732 115.700 -0.015 0.000 2.543 193 S HA 0.380 4.850 4.470 -0.001 0.000 0.299 193 S C -0.085 174.485 174.600 -0.049 0.000 1.125 193 S CA -0.729 57.460 58.200 -0.019 0.000 1.098 193 S CB -0.783 62.435 63.200 0.030 0.000 1.063 193 S HN 0.609 nan 8.310 nan 0.000 0.493 194 c N 4.473 123.056 118.600 -0.028 0.000 2.358 194 c HA 0.897 5.466 4.570 -0.001 0.000 0.342 194 c C 0.390 174.460 174.090 -0.033 0.000 1.234 194 c CA -0.878 55.435 56.329 -0.026 0.000 1.969 194 c CB -0.824 41.730 42.510 0.074 0.000 2.346 194 c HN 1.004 nan 8.230 nan 0.000 0.525 195 c N 2.166 120.717 118.600 -0.081 0.000 3.303 195 c HA 0.468 5.037 4.570 -0.001 0.000 0.340 195 c C -0.877 173.167 174.090 -0.076 0.000 1.274 195 c CA -1.010 55.276 56.329 -0.072 0.000 1.234 195 c CB 0.357 42.809 42.510 -0.096 0.000 1.532 195 c HN 0.837 nan 8.230 nan 0.000 0.483 196 N N 1.568 120.235 118.700 -0.055 0.000 2.356 196 N HA 0.265 5.005 4.740 -0.001 0.000 0.252 196 N C -0.235 175.263 175.510 -0.021 0.000 1.241 196 N CA 0.861 53.895 53.050 -0.027 0.000 0.861 196 N CB 0.659 39.128 38.487 -0.030 0.000 1.075 196 N HN 0.805 nan 8.380 nan 0.000 0.461 197 S N 1.678 117.399 115.700 0.035 0.000 2.571 197 S HA 0.345 4.814 4.470 -0.001 0.000 0.284 197 S C -0.629 174.064 174.600 0.155 0.000 1.128 197 S CA -0.685 57.554 58.200 0.064 0.000 0.970 197 S CB 1.738 64.930 63.200 -0.013 0.000 1.039 197 S HN 0.505 nan 8.310 nan 0.000 0.485 198 M N 3.420 123.114 119.600 0.156 0.000 2.047 198 M HA 0.436 4.915 4.480 -0.001 0.000 0.342 198 M C -1.625 174.831 176.300 0.261 0.000 1.058 198 M CA -0.613 54.810 55.300 0.204 0.000 0.991 198 M CB 0.244 32.916 32.600 0.120 0.000 1.474 198 M HN 0.260 nan 8.290 nan 0.000 0.419 199 D N 6.321 126.908 120.400 0.312 0.000 2.483 199 D HA 0.202 4.841 4.640 -0.001 0.000 0.220 199 D C 1.237 177.735 176.300 0.330 0.000 1.173 199 D CA 0.170 54.368 54.000 0.330 0.000 0.964 199 D CB 0.107 41.114 40.800 0.346 0.000 1.046 199 D HN 0.679 nan 8.370 nan 0.000 0.517 200 I N 0.365 121.126 120.570 0.318 0.000 2.127 200 I HA -0.121 4.048 4.170 -0.001 0.000 0.241 200 I C 0.967 177.373 176.117 0.482 0.000 1.075 200 I CA 1.043 62.542 61.300 0.331 0.000 1.334 200 I CB 0.189 38.318 38.000 0.214 0.000 1.040 200 I HN 0.379 nan 8.210 nan 0.000 0.405 201 W N 2.054 123.527 121.300 0.288 0.000 2.968 201 W HA 0.451 5.110 4.660 -0.001 0.000 0.337 201 W C -1.598 175.141 176.519 0.368 0.000 1.060 201 W CA -0.569 56.997 57.345 0.367 0.000 1.240 201 W CB 1.584 31.317 29.460 0.456 0.000 1.370 201 W HN -0.051 nan 8.180 nan 0.000 0.459 202 E N 4.192 124.431 120.200 0.065 0.000 2.244 202 E HA 0.670 5.020 4.350 -0.001 0.000 0.260 202 E C -0.817 175.542 176.600 -0.403 0.000 0.884 202 E CA -0.383 55.995 56.400 -0.036 0.000 0.777 202 E CB 1.976 31.851 29.700 0.292 0.000 1.197 202 E HN 0.479 nan 8.360 nan 0.000 0.416 203 A N 3.184 125.613 122.820 -0.651 0.000 2.601 203 A HA 0.672 4.992 4.320 -0.001 0.000 0.291 203 A C -1.387 176.004 177.584 -0.321 0.000 1.075 203 A CA -0.916 50.706 52.037 -0.692 0.000 0.671 203 A CB 1.423 19.525 19.000 -1.498 0.000 1.277 203 A HN 0.667 nan 8.150 nan 0.000 0.417 204 N N -1.312 117.303 118.700 -0.142 0.000 3.343 204 N HA 0.466 5.205 4.740 -0.001 0.000 0.330 204 N C 0.575 176.192 175.510 0.179 0.000 1.560 204 N CA 0.109 53.171 53.050 0.020 0.000 0.752 204 N CB 0.415 38.856 38.487 -0.077 0.000 1.863 204 N HN 0.755 nan 8.380 nan 0.000 0.636 205 S N -1.826 113.944 115.700 0.117 0.000 2.607 205 S HA 0.094 4.563 4.470 -0.001 0.000 0.224 205 S C 0.795 175.384 174.600 -0.017 0.000 0.969 205 S CA 0.098 58.342 58.200 0.074 0.000 0.927 205 S CB -0.315 62.898 63.200 0.020 0.000 0.772 205 S HN 0.451 nan 8.310 nan 0.000 0.533 206 R N 1.042 121.565 120.500 0.039 0.000 2.279 206 R HA 0.569 4.909 4.340 -0.001 0.000 0.195 206 R C 0.489 176.863 176.300 0.123 0.000 0.905 206 R CA 0.749 56.840 56.100 -0.015 0.000 1.044 206 R CB -0.200 30.047 30.300 -0.089 0.000 1.056 206 R HN 0.469 nan 8.270 nan 0.000 0.535 207 A N 0.159 123.074 122.820 0.159 0.000 2.604 207 A HA 0.596 4.916 4.320 -0.001 0.000 0.295 207 A C -1.231 176.190 177.584 -0.271 0.000 1.067 207 A CA -0.428 51.618 52.037 0.015 0.000 0.683 207 A CB 1.913 20.853 19.000 -0.100 0.000 1.281 207 A HN -0.032 nan 8.150 nan 0.000 0.407 208 S N 0.170 115.568 115.700 -0.504 0.000 2.647 208 S HA 0.633 5.103 4.470 -0.001 0.000 0.300 208 S C -1.234 173.310 174.600 -0.094 0.000 1.129 208 S CA -0.326 57.564 58.200 -0.518 0.000 1.029 208 S CB 0.670 63.326 63.200 -0.907 0.000 1.007 208 S HN 1.135 nan 8.310 nan 0.000 0.484 209 H N 2.802 121.816 119.070 -0.093 0.000 2.538 209 H HA 0.765 5.320 4.556 -0.001 0.000 0.353 209 H C -1.359 174.101 175.328 0.219 0.000 1.109 209 H CA -0.567 55.548 56.048 0.112 0.000 1.192 209 H CB 1.496 31.354 29.762 0.160 0.000 1.555 209 H HN 0.451 nan 8.280 nan 0.000 0.518 210 V N 3.340 123.257 119.914 0.006 0.000 2.604 210 V HA 0.834 4.953 4.120 -0.001 0.000 0.305 210 V C -0.661 175.371 176.094 -0.102 0.000 1.043 210 V CA -0.256 62.100 62.300 0.094 0.000 0.888 210 V CB 1.419 33.350 31.823 0.180 0.000 0.995 210 V HN 1.011 nan 8.190 nan 0.000 0.429 211 A N 5.866 128.722 122.820 0.059 0.000 2.485 211 A HA 0.799 5.118 4.320 -0.001 0.000 0.285 211 A C -3.189 174.477 177.584 0.136 0.000 1.045 211 A CA -1.208 50.843 52.037 0.022 0.000 0.792 211 A CB 1.918 20.955 19.000 0.062 0.000 1.307 211 A HN 0.535 nan 8.150 nan 0.000 0.406 212 P HA 0.303 nan 4.420 nan 0.000 0.275 212 P C -1.064 176.330 177.300 0.156 0.000 1.227 212 P CA 0.317 63.534 63.100 0.195 0.000 0.781 212 P CB 0.525 32.379 31.700 0.257 0.000 0.906 213 H N 0.895 120.080 119.070 0.192 0.000 2.800 213 H HA 0.241 4.796 4.556 -0.001 0.000 0.322 213 H C 0.278 175.670 175.328 0.106 0.000 0.979 213 H CA -0.451 55.692 56.048 0.158 0.000 1.277 213 H CB 1.546 31.341 29.762 0.056 0.000 1.484 213 H HN 0.384 nan 8.280 nan 0.000 0.512 214 T N 0.355 115.013 114.554 0.174 0.000 2.913 214 T HA 0.498 4.847 4.350 -0.001 0.000 0.287 214 T C 0.488 175.170 174.700 -0.029 0.000 1.008 214 T CA -0.534 61.568 62.100 0.002 0.000 1.067 214 T CB 0.951 69.716 68.868 -0.172 0.000 0.996 214 T HN 0.489 nan 8.240 nan 0.000 0.513 215 c N 2.650 121.211 118.600 -0.063 0.000 2.889 215 c HA 0.557 5.127 4.570 -0.001 0.000 0.307 215 c C 1.185 175.205 174.090 -0.118 0.000 1.251 215 c CA -0.969 55.304 56.329 -0.093 0.000 1.593 215 c CB 1.412 43.871 42.510 -0.084 0.000 2.104 215 c HN 1.074 nan 8.230 nan 0.000 0.476 216 N N 0.409 119.021 118.700 -0.146 0.000 2.313 216 N HA 0.064 4.803 4.740 -0.001 0.000 0.207 216 N C -0.304 175.096 175.510 -0.184 0.000 1.141 216 N CA 0.219 53.177 53.050 -0.152 0.000 0.830 216 N CB 0.008 38.407 38.487 -0.148 0.000 1.008 216 N HN 0.463 nan 8.380 nan 0.000 0.481 217 K N 0.548 120.833 120.400 -0.193 0.000 2.375 217 K HA 0.366 4.686 4.320 -0.001 0.000 0.249 217 K C -0.413 176.131 176.600 -0.093 0.000 0.942 217 K CA -0.479 55.689 56.287 -0.198 0.000 0.806 217 K CB 2.401 34.690 32.500 -0.352 0.000 1.227 217 K HN 0.092 nan 8.250 nan 0.000 0.430 218 K N 0.697 121.067 120.400 -0.051 0.000 2.172 218 K HA 0.487 4.806 4.320 -0.001 0.000 0.276 218 K C 0.572 177.178 176.600 0.009 0.000 1.013 218 K CA -0.117 56.156 56.287 -0.022 0.000 0.913 218 K CB 1.031 33.522 32.500 -0.015 0.000 1.055 218 K HN 0.820 nan 8.250 nan 0.000 0.461 219 G N 2.108 110.906 108.800 -0.004 0.000 2.601 219 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.252 219 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.252 219 G C -0.616 174.298 174.900 0.024 0.000 1.294 219 G CA -0.548 44.557 45.100 0.007 0.000 0.912 219 G HN 0.593 nan 8.290 nan 0.000 0.574 220 L N 0.354 121.599 121.223 0.037 0.000 2.361 220 L HA 0.638 4.978 4.340 -0.001 0.000 0.278 220 L C -0.272 176.651 176.870 0.089 0.000 1.113 220 L CA -0.881 53.977 54.840 0.031 0.000 0.849 220 L CB 0.433 42.497 42.059 0.008 0.000 1.155 220 L HN 0.683 nan 8.230 nan 0.000 0.452 221 Y N 5.230 125.505 120.300 -0.043 0.000 2.341 221 Y HA 0.477 5.026 4.550 -0.001 0.000 0.338 221 Y C -1.077 174.801 175.900 -0.038 0.000 0.965 221 Y CA -0.935 57.144 58.100 -0.036 0.000 1.108 221 Y CB 1.370 39.806 38.460 -0.042 0.000 1.180 221 Y HN 0.466 nan 8.280 nan 0.000 0.458 222 L N 7.281 128.123 121.223 -0.636 0.000 2.295 222 L HA 0.300 4.640 4.340 -0.001 0.000 0.288 222 L C -0.048 176.437 176.870 -0.641 0.000 1.079 222 L CA -0.224 54.336 54.840 -0.467 0.000 0.830 222 L CB -0.043 41.826 42.059 -0.317 0.000 1.200 222 L HN 0.811 nan 8.230 nan 0.000 0.438 223 c N 1.781 120.217 118.600 -0.273 0.000 2.398 223 c HA 0.822 5.391 4.570 -0.001 0.000 0.364 223 c C 0.093 174.147 174.090 -0.061 0.000 1.219 223 c CA -0.843 55.448 56.329 -0.063 0.000 2.312 223 c CB 0.552 43.128 42.510 0.111 0.000 2.428 223 c HN 0.936 nan 8.230 nan 0.000 0.564 224 E N 2.203 122.399 120.200 -0.007 0.000 2.288 224 E HA 0.605 4.954 4.350 -0.001 0.000 0.268 224 E C 0.527 177.134 176.600 0.012 0.000 0.885 224 E CA -0.130 56.262 56.400 -0.014 0.000 0.767 224 E CB 1.416 31.100 29.700 -0.027 0.000 1.220 224 E HN 1.745 nan 8.360 nan 0.000 0.427 225 G N 3.120 111.922 108.800 0.003 0.000 2.611 225 G HA2 -0.442 3.517 3.960 -0.001 0.000 0.301 225 G HA3 -0.442 3.517 3.960 -0.001 0.000 0.301 225 G C 0.692 175.605 174.900 0.021 0.000 1.233 225 G CA 0.634 45.741 45.100 0.010 0.000 0.993 225 G HN 0.730 nan 8.290 nan 0.000 0.553 226 E N 1.046 121.261 120.200 0.025 0.000 2.265 226 E HA -0.056 4.294 4.350 -0.001 0.000 0.196 226 E C 2.347 178.966 176.600 0.031 0.000 0.996 226 E CA 1.143 57.561 56.400 0.030 0.000 0.832 226 E CB -0.122 29.595 29.700 0.028 0.000 0.756 226 E HN 0.707 nan 8.360 nan 0.000 0.491 227 E N -0.231 119.993 120.200 0.041 0.000 2.204 227 E HA -0.180 4.170 4.350 -0.001 0.000 0.195 227 E C 1.722 178.346 176.600 0.041 0.000 0.990 227 E CA 0.985 57.417 56.400 0.054 0.000 0.821 227 E CB -0.051 29.728 29.700 0.131 0.000 0.750 227 E HN 0.334 nan 8.360 nan 0.000 0.477 228 c N 0.600 119.219 118.600 0.032 0.000 2.618 228 c HA 0.334 4.904 4.570 -0.001 0.000 0.264 228 c C 1.399 175.491 174.090 0.005 0.000 1.334 228 c CA -0.522 55.813 56.329 0.009 0.000 1.731 228 c CB -1.075 41.436 42.510 0.002 0.000 1.852 228 c HN 0.331 nan 8.230 nan 0.000 0.566 229 A N -0.046 122.789 122.820 0.026 0.000 2.240 229 A HA 0.539 4.859 4.320 -0.001 0.000 0.292 229 A C 0.833 178.462 177.584 0.075 0.000 1.121 229 A CA -0.408 51.667 52.037 0.064 0.000 0.851 229 A CB -0.139 18.908 19.000 0.079 0.000 1.167 229 A HN 0.295 nan 8.150 nan 0.000 0.503 230 F N 0.518 120.470 119.950 0.003 0.000 2.161 230 F HA -0.169 4.358 4.527 -0.001 0.000 0.300 230 F C 2.319 178.120 175.800 0.003 0.000 1.089 230 F CA 2.410 60.412 58.000 0.003 0.000 1.282 230 F CB 0.235 39.241 39.000 0.010 0.000 1.010 230 F HN 0.661 nan 8.300 nan 0.000 0.485 231 E N -0.040 120.253 120.200 0.155 0.000 2.403 231 E HA 0.159 4.509 4.350 -0.001 0.000 0.187 231 E C 1.171 177.765 176.600 -0.009 0.000 1.073 231 E CA 0.528 56.971 56.400 0.072 0.000 0.888 231 E CB -0.651 29.121 29.700 0.121 0.000 1.035 231 E HN 0.400 nan 8.360 nan 0.000 0.471 232 G N 1.249 110.023 108.800 -0.043 0.000 2.829 232 G HA2 0.220 4.180 3.960 -0.001 0.000 0.173 232 G HA3 0.220 4.180 3.960 -0.001 0.000 0.173 232 G C 1.042 175.892 174.900 -0.084 0.000 1.476 232 G CA 0.298 45.372 45.100 -0.044 0.000 1.072 232 G HN 0.160 nan 8.290 nan 0.000 0.577 233 V N -2.994 116.872 119.914 -0.081 0.000 3.406 233 V HA 0.260 4.379 4.120 -0.001 0.000 0.263 233 V C 0.603 176.623 176.094 -0.124 0.000 1.172 233 V CA -0.144 62.082 62.300 -0.124 0.000 1.140 233 V CB -1.154 30.562 31.823 -0.177 0.000 0.784 233 V HN 0.386 nan 8.190 nan 0.000 0.467 234 c N 0.856 119.388 118.600 -0.114 0.000 2.707 234 c HA 0.623 5.193 4.570 -0.001 0.000 0.313 234 c C -0.357 173.645 174.090 -0.146 0.000 1.209 234 c CA -0.543 55.721 56.329 -0.109 0.000 1.635 234 c CB 1.447 43.901 42.510 -0.093 0.000 2.206 234 c HN 0.600 nan 8.230 nan 0.000 0.485 235 D N 1.061 121.407 120.400 -0.089 0.000 2.441 235 D HA 0.202 4.841 4.640 -0.001 0.000 0.221 235 D C 0.912 177.225 176.300 0.022 0.000 1.156 235 D CA 0.117 54.061 54.000 -0.094 0.000 0.896 235 D CB 0.512 41.316 40.800 0.007 0.000 1.028 235 D HN 0.427 nan 8.370 nan 0.000 0.509 236 K N 2.326 122.662 120.400 -0.107 0.000 2.097 236 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 236 K C 1.187 177.880 176.600 0.154 0.000 1.050 236 K CA 0.807 57.105 56.287 0.018 0.000 0.938 236 K CB 0.130 32.632 32.500 0.003 0.000 0.718 236 K HN 0.318 nan 8.250 nan 0.000 0.442 237 N N -0.090 118.656 118.700 0.076 0.000 2.250 237 N HA -0.023 4.716 4.740 -0.001 0.000 0.181 237 N C 0.740 176.154 175.510 -0.161 0.000 1.017 237 N CA 1.148 54.228 53.050 0.050 0.000 0.866 237 N CB -0.100 38.455 38.487 0.114 0.000 0.985 237 N HN 0.306 nan 8.380 nan 0.000 0.429 238 G N -0.118 108.435 108.800 -0.410 0.000 2.814 238 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.677 238 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.677 238 G C -0.350 174.330 174.900 -0.367 0.000 1.429 238 G CA -0.287 44.331 45.100 -0.804 0.000 0.868 238 G HN 0.467 nan 8.290 nan 0.000 0.553 239 c N 2.527 120.847 118.600 -0.467 0.000 2.168 239 c HA 0.710 5.279 4.570 -0.001 0.000 0.333 239 c C 1.353 175.369 174.090 -0.124 0.000 1.106 239 c CA 0.475 56.566 56.329 -0.397 0.000 1.574 239 c CB -1.486 40.500 42.510 -0.874 0.000 2.055 239 c HN 1.612 nan 8.230 nan 0.000 0.473 240 G N 5.408 114.224 108.800 0.026 0.000 2.415 240 G HA2 0.385 4.344 3.960 -0.001 0.000 0.269 240 G HA3 0.385 4.344 3.960 -0.001 0.000 0.269 240 G C -0.873 174.196 174.900 0.282 0.000 1.209 240 G CA -0.320 44.820 45.100 0.067 0.000 0.835 240 G HN 0.897 nan 8.290 nan 0.000 0.534 241 W N 4.074 125.292 121.300 -0.137 0.000 2.587 241 W HA 0.498 5.157 4.660 -0.001 0.000 0.324 241 W C -1.396 175.133 176.519 0.017 0.000 1.008 241 W CA -0.875 56.458 57.345 -0.019 0.000 1.265 241 W CB 1.790 31.171 29.460 -0.131 0.000 1.328 241 W HN 0.489 nan 8.180 nan 0.000 0.432 242 N N 4.888 123.479 118.700 -0.182 0.000 2.503 242 N HA 0.027 4.766 4.740 -0.001 0.000 0.287 242 N C 0.843 176.092 175.510 -0.435 0.000 1.096 242 N CA -0.182 52.772 53.050 -0.161 0.000 0.936 242 N CB 1.000 39.545 38.487 0.096 0.000 1.570 242 N HN 0.609 nan 8.380 nan 0.000 0.504 243 N N 2.907 121.149 118.700 -0.764 0.000 2.091 243 N HA -0.259 4.480 4.740 -0.001 0.000 0.193 243 N C 0.856 175.953 175.510 -0.688 0.000 1.021 243 N CA 1.608 53.850 53.050 -1.346 0.000 0.862 243 N CB -0.463 37.084 38.487 -1.566 0.000 1.018 243 N HN 0.551 nan 8.380 nan 0.000 0.429 244 Y N 1.262 121.353 120.300 -0.348 0.000 2.181 244 Y HA 0.009 4.558 4.550 -0.001 0.000 0.288 244 Y C 2.830 178.637 175.900 -0.156 0.000 1.146 244 Y CA 1.212 59.196 58.100 -0.195 0.000 1.164 244 Y CB -0.216 38.171 38.460 -0.121 0.000 0.982 244 Y HN 0.032 nan 8.280 nan 0.000 0.515 245 R N -0.299 120.214 120.500 0.022 0.000 2.193 245 R HA -0.083 4.257 4.340 -0.001 0.000 0.229 245 R C 1.538 177.838 176.300 -0.000 0.000 1.110 245 R CA 1.459 57.578 56.100 0.032 0.000 0.988 245 R CB -0.340 30.009 30.300 0.082 0.000 0.871 245 R HN 0.349 nan 8.270 nan 0.000 0.458 246 V N -1.778 118.077 119.914 -0.098 0.000 3.342 246 V HA 0.237 4.356 4.120 -0.001 0.000 0.322 246 V C 0.024 176.063 176.094 -0.092 0.000 1.370 246 V CA -0.137 62.124 62.300 -0.065 0.000 1.170 246 V CB -0.375 31.399 31.823 -0.082 0.000 1.101 246 V HN 0.356 nan 8.190 nan 0.000 0.442 247 N N -0.177 118.461 118.700 -0.103 0.000 2.783 247 N HA -0.159 4.581 4.740 -0.001 0.000 0.247 247 N C -0.625 174.811 175.510 -0.123 0.000 1.089 247 N CA 0.993 54.000 53.050 -0.072 0.000 0.690 247 N CB -1.458 37.022 38.487 -0.012 0.000 0.991 247 N HN 0.543 nan 8.380 nan 0.000 0.552 248 V N 1.473 121.227 119.914 -0.267 0.000 2.289 248 V HA 0.308 4.428 4.120 -0.001 0.000 0.272 248 V C 1.419 177.268 176.094 -0.409 0.000 1.026 248 V CA 0.092 62.215 62.300 -0.295 0.000 0.807 248 V CB 0.959 32.547 31.823 -0.391 0.000 1.044 248 V HN 0.478 nan 8.190 nan 0.000 0.443 249 T N -1.664 112.719 114.554 -0.285 0.000 3.107 249 T HA -0.004 4.346 4.350 -0.001 0.000 0.249 249 T C 0.789 175.369 174.700 -0.200 0.000 1.096 249 T CA 0.668 62.534 62.100 -0.389 0.000 1.012 249 T CB -0.108 68.727 68.868 -0.055 0.000 0.977 249 T HN 0.641 nan 8.240 nan 0.000 0.527 250 D N -0.614 119.732 120.400 -0.091 0.000 2.462 250 D HA 0.067 4.707 4.640 -0.001 0.000 0.221 250 D C 0.938 177.324 176.300 0.143 0.000 1.173 250 D CA -0.644 53.352 54.000 -0.007 0.000 0.831 250 D CB -0.610 40.123 40.800 -0.112 0.000 1.001 250 D HN 0.394 nan 8.370 nan 0.000 0.499 251 Y N 0.554 120.850 120.300 -0.006 0.000 2.347 251 Y HA 0.184 4.733 4.550 -0.001 0.000 0.294 251 Y C -0.491 175.464 175.900 0.090 0.000 1.117 251 Y CA 0.357 58.467 58.100 0.016 0.000 1.184 251 Y CB 0.340 38.732 38.460 -0.113 0.000 1.047 251 Y HN -0.004 nan 8.280 nan 0.000 0.546 252 Y N 0.189 120.450 120.300 -0.065 0.000 2.362 252 Y HA 0.568 5.117 4.550 -0.001 0.000 0.326 252 Y C -0.327 175.178 175.900 -0.658 0.000 1.083 252 Y CA -0.300 57.605 58.100 -0.325 0.000 1.073 252 Y CB 1.273 39.617 38.460 -0.194 0.000 1.211 252 Y HN 0.157 nan 8.280 nan 0.000 0.433 253 G N 4.126 112.155 108.800 -1.283 0.000 2.315 253 G HA2 0.212 4.172 3.960 -0.001 0.000 0.294 253 G HA3 0.212 4.172 3.960 -0.001 0.000 0.294 253 G C -1.829 172.465 174.900 -1.010 0.000 1.300 253 G CA -1.402 42.745 45.100 -1.589 0.000 0.843 253 G HN 0.552 nan 8.290 nan 0.000 0.527 254 R N 0.488 120.629 120.500 -0.597 0.000 2.429 254 R HA 0.531 4.871 4.340 -0.001 0.000 0.302 254 R C 0.486 176.869 176.300 0.138 0.000 1.268 254 R CA 0.804 56.818 56.100 -0.143 0.000 1.090 254 R CB 0.205 30.462 30.300 -0.071 0.000 1.102 254 R HN 1.545 nan 8.270 nan 0.000 0.522 255 G N 1.073 109.974 108.800 0.169 0.000 2.347 255 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.321 255 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.321 255 G C -0.011 174.981 174.900 0.154 0.000 1.412 255 G CA -0.907 44.302 45.100 0.181 0.000 0.990 255 G HN 0.496 nan 8.290 nan 0.000 0.637 256 E N 0.027 120.254 120.200 0.045 0.000 2.338 256 E HA -0.106 4.243 4.350 -0.001 0.000 0.197 256 E C 2.011 178.574 176.600 -0.061 0.000 1.007 256 E CA 1.086 57.484 56.400 -0.004 0.000 0.849 256 E CB 0.154 29.845 29.700 -0.016 0.000 0.774 256 E HN 0.645 nan 8.360 nan 0.000 0.506 257 E N 0.670 120.782 120.200 -0.146 0.000 2.511 257 E HA -0.079 4.271 4.350 -0.001 0.000 0.196 257 E C -0.118 176.187 176.600 -0.492 0.000 1.066 257 E CA 0.302 56.503 56.400 -0.332 0.000 0.871 257 E CB -0.069 29.363 29.700 -0.446 0.000 0.863 257 E HN 0.103 nan 8.360 nan 0.000 0.520 258 F N 1.397 121.276 119.950 -0.118 0.000 2.458 258 F HA 0.344 4.871 4.527 -0.001 0.000 0.330 258 F C 1.595 177.259 175.800 -0.227 0.000 1.082 258 F CA -1.045 56.852 58.000 -0.171 0.000 0.995 258 F CB 1.632 40.504 39.000 -0.213 0.000 1.170 258 F HN -0.343 nan 8.300 nan 0.000 0.478 259 K N 0.813 121.150 120.400 -0.104 0.000 2.057 259 K HA -0.011 4.309 4.320 -0.001 0.000 0.207 259 K C 0.081 176.484 176.600 -0.329 0.000 1.049 259 K CA 1.125 57.271 56.287 -0.236 0.000 0.931 259 K CB -0.097 32.190 32.500 -0.355 0.000 0.714 259 K HN 0.254 nan 8.250 nan 0.000 0.440 260 V N 3.025 122.641 119.914 -0.497 0.000 2.328 260 V HA 0.101 4.220 4.120 -0.001 0.000 0.278 260 V C -0.414 175.338 176.094 -0.571 0.000 1.021 260 V CA -1.024 60.910 62.300 -0.610 0.000 0.838 260 V CB 1.091 32.359 31.823 -0.926 0.000 0.999 260 V HN 0.178 nan 8.190 nan 0.000 0.447 261 N N 3.493 121.965 118.700 -0.379 0.000 2.462 261 N HA 0.114 4.853 4.740 -0.001 0.000 0.242 261 N C 1.177 176.541 175.510 -0.242 0.000 1.010 261 N CA 0.003 52.910 53.050 -0.238 0.000 0.939 261 N CB 1.589 40.029 38.487 -0.079 0.000 1.127 261 N HN 0.740 nan 8.380 nan 0.000 0.509 262 T N 0.920 115.271 114.554 -0.337 0.000 3.160 262 T HA 0.037 4.387 4.350 -0.001 0.000 0.257 262 T C 1.648 176.359 174.700 0.018 0.000 1.147 262 T CA 0.290 62.313 62.100 -0.129 0.000 1.064 262 T CB -0.297 68.406 68.868 -0.274 0.000 0.949 262 T HN 0.454 nan 8.240 nan 0.000 0.526 263 L N -0.448 120.768 121.223 -0.011 0.000 2.465 263 L HA 0.215 4.554 4.340 -0.001 0.000 0.224 263 L C 0.934 177.837 176.870 0.056 0.000 1.145 263 L CA 0.734 55.589 54.840 0.025 0.000 0.834 263 L CB -0.289 41.780 42.059 0.016 0.000 0.944 263 L HN 0.240 nan 8.230 nan 0.000 0.451 264 K N -0.799 119.654 120.400 0.089 0.000 2.443 264 K HA 0.462 4.782 4.320 -0.001 0.000 0.251 264 K C -2.542 174.175 176.600 0.196 0.000 0.972 264 K CA -2.075 54.277 56.287 0.108 0.000 0.833 264 K CB 1.646 34.196 32.500 0.084 0.000 1.317 264 K HN -0.348 nan 8.250 nan 0.000 0.441 265 P HA 0.120 nan 4.420 nan 0.000 0.270 265 P C -1.114 176.300 177.300 0.191 0.000 1.223 265 P CA -0.101 63.036 63.100 0.062 0.000 0.785 265 P CB 0.284 31.983 31.700 -0.002 0.000 0.923 266 F N -3.084 116.884 119.950 0.032 0.000 2.745 266 F HA 0.668 5.194 4.527 -0.001 0.000 0.316 266 F C -1.030 174.763 175.800 -0.011 0.000 1.155 266 F CA -0.970 57.049 58.000 0.032 0.000 0.937 266 F CB 0.446 39.485 39.000 0.064 0.000 1.361 266 F HN -0.011 nan 8.300 nan 0.000 0.472 267 T N 1.512 116.172 114.554 0.178 0.000 2.824 267 T HA 0.658 5.008 4.350 -0.001 0.000 0.280 267 T C -1.075 173.605 174.700 -0.033 0.000 0.995 267 T CA -0.594 61.477 62.100 -0.048 0.000 1.009 267 T CB 1.719 70.572 68.868 -0.024 0.000 0.955 267 T HN 0.567 nan 8.240 nan 0.000 0.452 268 V N 3.879 123.532 119.914 -0.436 0.000 2.376 268 V HA 0.431 4.550 4.120 -0.001 0.000 0.287 268 V C -0.282 175.449 176.094 -0.605 0.000 1.015 268 V CA -0.758 61.194 62.300 -0.580 0.000 0.834 268 V CB 1.465 32.728 31.823 -0.934 0.000 1.001 268 V HN 0.694 nan 8.190 nan 0.000 0.428 269 V N 3.953 123.427 119.914 -0.734 0.000 2.435 269 V HA 0.618 4.737 4.120 -0.001 0.000 0.290 269 V C 0.173 175.871 176.094 -0.659 0.000 1.030 269 V CA -0.214 61.635 62.300 -0.752 0.000 0.881 269 V CB 2.071 33.033 31.823 -1.434 0.000 0.983 269 V HN 0.914 nan 8.190 nan 0.000 0.445 270 T N 5.071 119.447 114.554 -0.296 0.000 2.890 270 T HA 0.448 4.797 4.350 -0.001 0.000 0.295 270 T C -0.657 173.898 174.700 -0.242 0.000 0.993 270 T CA -0.576 61.352 62.100 -0.287 0.000 0.979 270 T CB 1.163 69.964 68.868 -0.111 0.000 0.967 270 T HN 0.682 nan 8.240 nan 0.000 0.441 271 Q N 2.061 121.667 119.800 -0.323 0.000 2.293 271 Q HA 0.510 4.850 4.340 -0.001 0.000 0.261 271 Q C -1.116 174.674 176.000 -0.351 0.000 0.960 271 Q CA -0.671 55.058 55.803 -0.123 0.000 0.882 271 Q CB 1.746 30.537 28.738 0.088 0.000 1.275 271 Q HN 0.578 nan 8.270 nan 0.000 0.445 272 F N 2.820 122.826 119.950 0.094 0.000 2.291 272 F HA 0.323 4.850 4.527 -0.001 0.000 0.368 272 F C -0.350 175.471 175.800 0.034 0.000 1.085 272 F CA -0.546 57.492 58.000 0.062 0.000 1.165 272 F CB 0.503 39.558 39.000 0.091 0.000 1.429 272 F HN 0.237 nan 8.300 nan 0.000 0.503 273 L N 3.554 124.832 121.223 0.091 0.000 2.276 273 L HA 0.691 5.031 4.340 -0.001 0.000 0.286 273 L C 0.377 177.269 176.870 0.036 0.000 1.061 273 L CA -0.678 54.186 54.840 0.041 0.000 0.807 273 L CB 1.106 43.161 42.059 -0.008 0.000 1.177 273 L HN 0.591 nan 8.230 nan 0.000 0.429 274 A N 2.962 125.793 122.820 0.018 0.000 2.306 274 A HA 0.584 4.904 4.320 -0.001 0.000 0.330 274 A C -0.235 177.348 177.584 -0.001 0.000 1.146 274 A CA -0.772 51.274 52.037 0.014 0.000 0.827 274 A CB 0.834 19.837 19.000 0.005 0.000 1.178 274 A HN 0.812 nan 8.150 nan 0.000 0.490 275 N N 0.589 119.291 118.700 0.004 0.000 2.327 275 N HA 0.136 4.875 4.740 -0.001 0.000 0.257 275 N C 0.620 176.128 175.510 -0.003 0.000 1.281 275 N CA -0.436 52.614 53.050 -0.000 0.000 0.942 275 N CB 0.305 38.794 38.487 0.004 0.000 1.199 275 N HN 0.531 nan 8.380 nan 0.000 0.532 276 R N -0.303 120.195 120.500 -0.003 0.000 2.189 276 R HA -0.000 4.339 4.340 -0.001 0.000 0.223 276 R C 1.243 177.542 176.300 -0.002 0.000 1.092 276 R CA 0.888 56.986 56.100 -0.004 0.000 0.989 276 R CB -0.332 29.967 30.300 -0.003 0.000 0.876 276 R HN 0.619 nan 8.270 nan 0.000 0.457 277 R N -0.321 120.180 120.500 0.001 0.000 2.313 277 R HA 0.058 4.398 4.340 -0.001 0.000 0.199 277 R C 1.009 177.313 176.300 0.006 0.000 0.958 277 R CA 0.570 56.673 56.100 0.004 0.000 1.047 277 R CB 0.259 30.561 30.300 0.004 0.000 0.955 277 R HN 0.348 nan 8.270 nan 0.000 0.481 278 G N 1.122 109.925 108.800 0.005 0.000 2.141 278 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.242 278 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.242 278 G C -0.174 174.738 174.900 0.020 0.000 0.982 278 G CA -0.208 44.898 45.100 0.010 0.000 0.662 278 G HN 0.065 nan 8.290 nan 0.000 0.527 279 K N -0.108 120.303 120.400 0.018 0.000 2.118 279 K HA 0.582 4.901 4.320 -0.001 0.000 0.267 279 K C 0.315 176.935 176.600 0.033 0.000 0.991 279 K CA -1.160 55.141 56.287 0.024 0.000 0.916 279 K CB 1.899 34.408 32.500 0.015 0.000 1.041 279 K HN 0.256 nan 8.250 nan 0.000 0.455 280 L N 2.314 123.566 121.223 0.049 0.000 2.462 280 L HA -0.016 4.324 4.340 -0.001 0.000 0.272 280 L C 1.008 177.912 176.870 0.056 0.000 1.166 280 L CA 1.134 56.018 54.840 0.072 0.000 0.880 280 L CB 0.201 42.325 42.059 0.109 0.000 1.142 280 L HN 0.677 nan 8.230 nan 0.000 0.473 281 E N 3.013 123.239 120.200 0.044 0.000 2.306 281 E HA 0.174 4.524 4.350 -0.001 0.000 0.201 281 E C -0.300 176.305 176.600 0.007 0.000 0.874 281 E CA 0.168 56.583 56.400 0.025 0.000 0.972 281 E CB 0.694 30.398 29.700 0.007 0.000 0.957 281 E HN 0.568 nan 8.360 nan 0.000 0.492 282 K N 0.693 121.083 120.400 -0.017 0.000 2.502 282 K HA 0.520 4.840 4.320 -0.001 0.000 0.257 282 K C -1.105 175.424 176.600 -0.119 0.000 0.938 282 K CA -0.433 55.799 56.287 -0.091 0.000 0.819 282 K CB 2.740 35.159 32.500 -0.134 0.000 1.333 282 K HN -0.109 nan 8.250 nan 0.000 0.434 283 I N 1.827 122.257 120.570 -0.233 0.000 2.389 283 I HA 0.250 4.419 4.170 -0.001 0.000 0.288 283 I C -0.594 175.272 176.117 -0.419 0.000 0.999 283 I CA -0.617 60.473 61.300 -0.350 0.000 1.129 283 I CB 1.447 39.240 38.000 -0.345 0.000 1.288 283 I HN 0.546 nan 8.210 nan 0.000 0.444 284 H N 6.425 125.213 119.070 -0.470 0.000 2.539 284 H HA 0.542 5.097 4.556 -0.001 0.000 0.332 284 H C -1.081 174.054 175.328 -0.322 0.000 1.031 284 H CA -1.034 54.782 56.048 -0.386 0.000 1.206 284 H CB 1.470 31.104 29.762 -0.212 0.000 1.446 284 H HN 0.507 nan 8.280 nan 0.000 0.496 285 R N 5.646 125.905 120.500 -0.401 0.000 2.393 285 R HA 0.297 4.637 4.340 -0.001 0.000 0.315 285 R C -1.829 174.250 176.300 -0.369 0.000 0.952 285 R CA -0.496 55.347 56.100 -0.428 0.000 0.842 285 R CB 0.003 30.189 30.300 -0.189 0.000 1.163 285 R HN 0.442 nan 8.270 nan 0.000 0.450 286 F N 1.309 120.874 119.950 -0.643 0.000 2.692 286 F HA 0.700 5.227 4.527 -0.001 0.000 0.320 286 F C -1.523 173.951 175.800 -0.543 0.000 1.123 286 F CA -1.325 56.420 58.000 -0.424 0.000 0.961 286 F CB 1.082 39.870 39.000 -0.353 0.000 1.383 286 F HN 0.326 nan 8.300 nan 0.000 0.483 287 Y N -0.270 120.122 120.300 0.155 0.000 2.633 287 Y HA 0.787 5.337 4.550 -0.001 0.000 0.339 287 Y C -0.854 175.113 175.900 0.112 0.000 1.045 287 Y CA -1.437 56.705 58.100 0.070 0.000 1.098 287 Y CB 2.263 40.800 38.460 0.128 0.000 1.296 287 Y HN 0.536 nan 8.280 nan 0.000 0.494 288 V N 1.297 121.358 119.914 0.245 0.000 2.686 288 V HA 0.532 4.652 4.120 -0.001 0.000 0.306 288 V C -1.109 175.100 176.094 0.192 0.000 1.065 288 V CA -0.842 61.571 62.300 0.189 0.000 0.894 288 V CB 1.787 33.696 31.823 0.143 0.000 1.004 288 V HN 0.754 nan 8.190 nan 0.000 0.424 289 Q N 1.989 121.876 119.800 0.144 0.000 2.309 289 Q HA 0.389 4.729 4.340 -0.001 0.000 0.273 289 Q C -1.145 174.906 176.000 0.084 0.000 1.040 289 Q CA -0.525 55.354 55.803 0.127 0.000 0.834 289 Q CB 1.866 30.663 28.738 0.099 0.000 1.345 289 Q HN 0.822 nan 8.270 nan 0.000 0.414 290 D N 2.781 123.227 120.400 0.076 0.000 2.751 290 D HA -0.214 4.425 4.640 -0.001 0.000 0.233 290 D C 0.626 176.959 176.300 0.054 0.000 1.149 290 D CA 1.953 55.986 54.000 0.055 0.000 0.682 290 D CB -1.266 39.559 40.800 0.042 0.000 1.068 290 D HN 1.095 nan 8.370 nan 0.000 0.429 291 G N -0.772 108.067 108.800 0.065 0.000 2.179 291 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.260 291 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.260 291 G C 0.206 175.153 174.900 0.078 0.000 0.977 291 G CA 0.688 45.828 45.100 0.066 0.000 0.641 291 G HN 0.484 nan 8.290 nan 0.000 0.533 292 K N 0.396 120.846 120.400 0.083 0.000 2.323 292 K HA 0.583 4.902 4.320 -0.001 0.000 0.259 292 K C 0.262 176.930 176.600 0.113 0.000 0.947 292 K CA -0.924 55.415 56.287 0.086 0.000 0.819 292 K CB 2.843 35.381 32.500 0.063 0.000 1.109 292 K HN 0.024 nan 8.250 nan 0.000 0.429 293 V N 4.709 124.699 119.914 0.126 0.000 2.585 293 V HA 0.048 4.167 4.120 -0.001 0.000 0.296 293 V C 0.255 176.430 176.094 0.135 0.000 1.035 293 V CA 0.224 62.613 62.300 0.148 0.000 1.084 293 V CB 0.115 32.000 31.823 0.103 0.000 0.953 293 V HN 0.607 nan 8.190 nan 0.000 0.483 294 I N 5.081 125.771 120.570 0.200 0.000 2.371 294 I HA 0.309 4.478 4.170 -0.001 0.000 0.282 294 I C 0.417 176.719 176.117 0.308 0.000 1.031 294 I CA -0.475 60.951 61.300 0.210 0.000 1.180 294 I CB 0.899 38.996 38.000 0.161 0.000 1.336 294 I HN 0.567 nan 8.210 nan 0.000 0.467 295 E N 3.336 123.664 120.200 0.214 0.000 2.408 295 E HA 0.073 4.422 4.350 -0.001 0.000 0.259 295 E C 0.178 176.961 176.600 0.305 0.000 1.110 295 E CA -0.064 56.435 56.400 0.165 0.000 0.929 295 E CB 0.916 30.667 29.700 0.085 0.000 0.971 295 E HN 0.468 nan 8.360 nan 0.000 0.438 296 S N 1.019 116.813 115.700 0.157 0.000 2.568 296 S HA 0.107 4.576 4.470 -0.001 0.000 0.282 296 S C -0.029 174.437 174.600 -0.223 0.000 1.338 296 S CA -0.682 57.458 58.200 -0.100 0.000 1.045 296 S CB -0.149 62.885 63.200 -0.276 0.000 0.873 296 S HN 0.322 nan 8.310 nan 0.000 0.516 297 F N 3.157 122.924 119.950 -0.304 0.000 2.539 297 F HA 0.432 4.959 4.527 -0.001 0.000 0.340 297 F C -0.319 175.340 175.800 -0.234 0.000 1.185 297 F CA -0.942 56.905 58.000 -0.255 0.000 1.333 297 F CB -0.145 38.535 39.000 -0.534 0.000 1.152 297 F HN 0.420 nan 8.300 nan 0.000 0.602 298 Y N -0.105 120.218 120.300 0.040 0.000 2.419 298 Y HA 0.362 4.912 4.550 -0.001 0.000 0.328 298 Y C 0.849 176.776 175.900 0.045 0.000 1.162 298 Y CA -0.808 57.226 58.100 -0.110 0.000 1.174 298 Y CB 1.334 39.563 38.460 -0.386 0.000 1.228 298 Y HN 0.890 nan 8.280 nan 0.000 0.473 299 T N -1.067 113.565 114.554 0.131 0.000 2.906 299 T HA 0.048 4.397 4.350 -0.001 0.000 0.320 299 T C 0.124 174.946 174.700 0.203 0.000 1.088 299 T CA -0.286 61.903 62.100 0.148 0.000 1.120 299 T CB 0.301 69.293 68.868 0.206 0.000 1.000 299 T HN 0.685 nan 8.240 nan 0.000 0.550 300 N N 0.281 119.069 118.700 0.146 0.000 2.622 300 N HA 0.205 4.944 4.740 -0.001 0.000 0.293 300 N C -1.186 174.383 175.510 0.099 0.000 1.788 300 N CA -0.499 52.638 53.050 0.144 0.000 0.860 300 N CB 0.353 38.903 38.487 0.104 0.000 1.388 300 N HN 0.777 nan 8.380 nan 0.000 0.496 301 K N 0.506 120.976 120.400 0.116 0.000 2.482 301 K HA 0.251 4.571 4.320 -0.001 0.000 0.251 301 K C -0.889 175.764 176.600 0.089 0.000 0.936 301 K CA -0.636 55.701 56.287 0.084 0.000 0.791 301 K CB 1.516 34.061 32.500 0.075 0.000 1.213 301 K HN 0.175 nan 8.250 nan 0.000 0.428 302 E N 1.996 122.234 120.200 0.064 0.000 2.529 302 E HA 0.034 4.383 4.350 -0.001 0.000 0.259 302 E C 0.731 177.364 176.600 0.055 0.000 0.966 302 E CA 2.059 58.493 56.400 0.056 0.000 0.937 302 E CB 0.168 29.891 29.700 0.038 0.000 0.923 302 E HN 0.804 nan 8.360 nan 0.000 0.468 303 G N 2.564 111.399 108.800 0.058 0.000 2.199 303 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.254 303 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.254 303 G C -0.082 174.854 174.900 0.061 0.000 0.982 303 G CA 0.091 45.221 45.100 0.049 0.000 0.632 303 G HN 0.547 nan 8.290 nan 0.000 0.529 304 V N 3.073 123.045 119.914 0.097 0.000 2.370 304 V HA 0.512 4.632 4.120 -0.001 0.000 0.283 304 V C -1.575 174.638 176.094 0.198 0.000 1.023 304 V CA -1.690 60.693 62.300 0.138 0.000 0.857 304 V CB 1.616 33.547 31.823 0.180 0.000 0.985 304 V HN 0.185 nan 8.190 nan 0.000 0.443 305 P HA -0.047 nan 4.420 nan 0.000 0.265 305 P C -0.703 176.781 177.300 0.306 0.000 1.187 305 P CA -0.001 63.239 63.100 0.233 0.000 0.766 305 P CB 0.245 32.074 31.700 0.216 0.000 0.820 306 Y N 2.701 123.104 120.300 0.171 0.000 2.605 306 Y HA 0.307 4.856 4.550 -0.001 0.000 0.336 306 Y C 0.489 176.537 175.900 0.248 0.000 1.111 306 Y CA 1.162 59.382 58.100 0.200 0.000 1.422 306 Y CB 0.187 38.726 38.460 0.132 0.000 1.193 306 Y HN 0.389 nan 8.280 nan 0.000 0.526 307 T N 4.854 119.356 114.554 -0.086 0.000 2.886 307 T HA 0.212 4.561 4.350 -0.001 0.000 0.330 307 T C -0.407 174.155 174.700 -0.230 0.000 1.488 307 T CA -0.713 61.344 62.100 -0.071 0.000 1.054 307 T CB 0.578 69.457 68.868 0.018 0.000 1.348 307 T HN 0.728 nan 8.240 nan 0.000 0.489 308 N N 3.136 121.529 118.700 -0.512 0.000 2.234 308 N HA 0.298 5.038 4.740 -0.001 0.000 0.227 308 N C -0.251 174.920 175.510 -0.566 0.000 1.151 308 N CA -0.253 52.375 53.050 -0.704 0.000 0.865 308 N CB 0.115 37.764 38.487 -1.397 0.000 1.066 308 N HN 0.564 nan 8.380 nan 0.000 0.515 309 M N 0.378 119.579 119.600 -0.664 0.000 2.520 309 M HA 0.438 4.918 4.480 -0.001 0.000 0.283 309 M C -0.920 174.761 176.300 -1.031 0.000 1.237 309 M CA -0.727 54.046 55.300 -0.877 0.000 0.885 309 M CB 2.906 35.191 32.600 -0.526 0.000 1.727 309 M HN -0.218 nan 8.290 nan 0.000 0.468 310 I N 2.684 122.574 120.570 -1.133 0.000 2.533 310 I HA 0.146 4.316 4.170 -0.001 0.000 0.284 310 I C -0.520 175.430 176.117 -0.279 0.000 1.109 310 I CA 0.380 61.255 61.300 -0.707 0.000 1.412 310 I CB 0.105 37.752 38.000 -0.588 0.000 1.396 310 I HN 0.664 nan 8.210 nan 0.000 0.543 311 D N 2.983 123.359 120.400 -0.040 0.000 2.692 311 D HA 0.154 4.793 4.640 -0.001 0.000 0.303 311 D C -0.046 176.352 176.300 0.163 0.000 1.278 311 D CA -0.592 53.439 54.000 0.050 0.000 0.852 311 D CB 0.551 41.355 40.800 0.006 0.000 1.375 311 D HN 0.210 nan 8.370 nan 0.000 0.453 312 D N -0.214 120.278 120.400 0.153 0.000 2.123 312 D HA -0.157 4.483 4.640 -0.001 0.000 0.196 312 D C 1.486 177.871 176.300 0.141 0.000 0.992 312 D CA 1.513 55.617 54.000 0.172 0.000 0.833 312 D CB 0.055 40.925 40.800 0.115 0.000 0.954 312 D HN 0.666 nan 8.370 nan 0.000 0.455 313 E N -0.533 119.743 120.200 0.127 0.000 2.058 313 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 313 E C 2.061 178.743 176.600 0.136 0.000 0.997 313 E CA 0.731 57.201 56.400 0.116 0.000 0.801 313 E CB -0.256 29.513 29.700 0.115 0.000 0.746 313 E HN 0.265 nan 8.360 nan 0.000 0.450 314 F N 1.153 121.134 119.950 0.053 0.000 2.102 314 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 314 F C 2.312 178.147 175.800 0.058 0.000 1.105 314 F CA 1.708 59.750 58.000 0.070 0.000 1.239 314 F CB -0.591 38.453 39.000 0.074 0.000 0.991 314 F HN 0.165 nan 8.300 nan 0.000 0.474 315 c N 0.341 118.939 118.600 -0.002 0.000 2.429 315 c HA -0.151 4.418 4.570 -0.001 0.000 0.277 315 c C 2.671 176.702 174.090 -0.098 0.000 1.262 315 c CA 1.351 57.607 56.329 -0.122 0.000 1.733 315 c CB -1.194 41.310 42.510 -0.009 0.000 2.010 315 c HN 0.635 nan 8.230 nan 0.000 0.483 316 E N 1.680 121.876 120.200 -0.007 0.000 2.072 316 E HA -0.110 4.240 4.350 -0.001 0.000 0.191 316 E C 2.082 178.651 176.600 -0.051 0.000 0.985 316 E CA 1.781 58.182 56.400 0.002 0.000 0.801 316 E CB -0.369 29.351 29.700 0.033 0.000 0.750 316 E HN 0.499 nan 8.360 nan 0.000 0.452 317 A N -0.246 122.523 122.820 -0.086 0.000 2.015 317 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 317 A C 2.217 179.714 177.584 -0.144 0.000 1.163 317 A CA 1.894 53.879 52.037 -0.086 0.000 0.646 317 A CB -0.866 18.103 19.000 -0.052 0.000 0.806 317 A HN 0.432 nan 8.150 nan 0.000 0.448 318 T N -4.426 109.963 114.554 -0.276 0.000 3.163 318 T HA 0.428 4.777 4.350 -0.001 0.000 0.252 318 T C 1.148 175.765 174.700 -0.138 0.000 1.056 318 T CA 0.881 62.821 62.100 -0.266 0.000 0.947 318 T CB 0.003 68.561 68.868 -0.517 0.000 1.016 318 T HN 1.630 nan 8.240 nan 0.000 0.554 319 G N 1.204 109.953 108.800 -0.086 0.000 2.137 319 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.237 319 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.237 319 G C 0.226 175.133 174.900 0.011 0.000 1.002 319 G CA -0.066 45.022 45.100 -0.019 0.000 0.702 319 G HN 0.612 nan 8.290 nan 0.000 0.515 320 S N 0.101 115.795 115.700 -0.009 0.000 4.183 320 S HA 0.273 4.742 4.470 -0.001 0.000 0.195 320 S C 1.627 176.286 174.600 0.099 0.000 1.421 320 S CA 0.271 58.490 58.200 0.032 0.000 0.920 320 S CB 0.781 63.956 63.200 -0.043 0.000 1.525 320 S HN 0.635 nan 8.310 nan 0.000 0.447 321 R N 2.217 122.771 120.500 0.090 0.000 2.066 321 R HA -0.035 4.304 4.340 -0.001 0.000 0.232 321 R C 1.549 177.881 176.300 0.053 0.000 1.131 321 R CA 1.105 57.252 56.100 0.078 0.000 0.955 321 R CB -0.003 30.351 30.300 0.089 0.000 0.851 321 R HN 0.148 nan 8.270 nan 0.000 0.432 322 K N -0.028 120.383 120.400 0.018 0.000 2.148 322 K HA -0.182 4.138 4.320 -0.001 0.000 0.204 322 K C 1.864 178.449 176.600 -0.024 0.000 1.050 322 K CA 1.147 57.393 56.287 -0.068 0.000 0.942 322 K CB -0.674 31.674 32.500 -0.252 0.000 0.724 322 K HN 0.312 nan 8.250 nan 0.000 0.446 323 Y N 1.681 121.929 120.300 -0.086 0.000 2.114 323 Y HA -0.282 4.268 4.550 -0.001 0.000 0.282 323 Y C 2.121 177.996 175.900 -0.042 0.000 1.165 323 Y CA 1.825 59.886 58.100 -0.065 0.000 1.148 323 Y CB -0.107 38.319 38.460 -0.056 0.000 0.972 323 Y HN -0.090 nan 8.280 nan 0.000 0.504 324 M N 0.188 119.796 119.600 0.013 0.000 2.099 324 M HA -0.165 4.314 4.480 -0.001 0.000 0.262 324 M C 2.017 178.253 176.300 -0.106 0.000 1.067 324 M CA 1.688 56.947 55.300 -0.068 0.000 1.124 324 M CB -1.226 31.402 32.600 0.048 0.000 1.353 324 M HN 0.381 nan 8.290 nan 0.000 0.410 325 E N 0.156 120.315 120.200 -0.068 0.000 2.204 325 E HA -0.083 4.266 4.350 -0.001 0.000 0.194 325 E C 1.707 178.246 176.600 -0.101 0.000 0.989 325 E CA 0.726 57.084 56.400 -0.069 0.000 0.824 325 E CB -0.068 29.604 29.700 -0.047 0.000 0.756 325 E HN 0.451 nan 8.360 nan 0.000 0.477 326 L N -0.901 120.242 121.223 -0.135 0.000 2.628 326 L HA 0.233 4.573 4.340 -0.001 0.000 0.229 326 L C 1.346 178.113 176.870 -0.172 0.000 1.137 326 L CA 0.280 55.033 54.840 -0.144 0.000 0.909 326 L CB 0.625 42.602 42.059 -0.137 0.000 1.137 326 L HN 0.266 nan 8.230 nan 0.000 0.470 327 G N -1.548 107.126 108.800 -0.209 0.000 3.259 327 G HA2 0.136 4.095 3.960 -0.001 0.000 0.217 327 G HA3 0.136 4.095 3.960 -0.001 0.000 0.217 327 G C 0.465 175.203 174.900 -0.269 0.000 0.993 327 G CA -0.022 44.955 45.100 -0.205 0.000 0.836 327 G HN 0.455 nan 8.290 nan 0.000 0.514 328 A N -0.929 121.603 122.820 -0.479 0.000 6.226 328 A HA -0.029 4.290 4.320 -0.001 0.000 0.254 328 A C 1.574 178.892 177.584 -0.444 0.000 2.160 328 A CA 2.003 53.694 52.037 -0.577 0.000 0.705 328 A CB -1.586 17.289 19.000 -0.208 0.000 1.036 328 A HN 1.324 nan 8.150 nan 0.000 0.366 329 T N -0.037 114.454 114.554 -0.106 0.000 2.821 329 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 329 T C 1.970 176.682 174.700 0.020 0.000 1.046 329 T CA 2.041 64.190 62.100 0.082 0.000 1.139 329 T CB -0.247 68.722 68.868 0.169 0.000 0.871 329 T HN 0.730 nan 8.240 nan 0.000 0.454 330 Q N 0.573 120.363 119.800 -0.017 0.000 2.061 330 Q HA -0.114 4.225 4.340 -0.001 0.000 0.204 330 Q C 2.543 178.522 176.000 -0.034 0.000 0.984 330 Q CA 1.840 57.633 55.803 -0.016 0.000 0.846 330 Q CB -0.557 28.167 28.738 -0.023 0.000 0.902 330 Q HN 0.561 nan 8.270 nan 0.000 0.421 331 G N 0.759 109.510 108.800 -0.081 0.000 2.418 331 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.217 331 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.217 331 G C 1.328 176.192 174.900 -0.061 0.000 1.158 331 G CA 0.979 46.028 45.100 -0.087 0.000 0.771 331 G HN 0.403 nan 8.290 nan 0.000 0.545 332 M N 1.601 121.170 119.600 -0.051 0.000 2.080 332 M HA 0.080 4.559 4.480 -0.001 0.000 0.260 332 M C 2.476 178.789 176.300 0.021 0.000 1.068 332 M CA 2.112 57.424 55.300 0.020 0.000 1.109 332 M CB -0.766 31.909 32.600 0.124 0.000 1.342 332 M HN 0.118 nan 8.290 nan 0.000 0.405 333 G N -0.954 107.867 108.800 0.035 0.000 2.432 333 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.219 333 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.219 333 G C 1.399 176.306 174.900 0.011 0.000 1.135 333 G CA 0.948 46.068 45.100 0.034 0.000 0.767 333 G HN 0.616 nan 8.290 nan 0.000 0.550 334 E N 0.407 120.607 120.200 -0.001 0.000 2.106 334 E HA 0.014 4.364 4.350 -0.001 0.000 0.192 334 E C 2.903 179.495 176.600 -0.012 0.000 0.984 334 E CA 0.668 57.066 56.400 -0.004 0.000 0.806 334 E CB -0.131 29.560 29.700 -0.014 0.000 0.750 334 E HN 0.412 nan 8.360 nan 0.000 0.458 335 A N 1.252 124.055 122.820 -0.028 0.000 1.877 335 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 335 A C 2.189 179.732 177.584 -0.069 0.000 1.186 335 A CA 1.086 53.095 52.037 -0.047 0.000 0.620 335 A CB -0.702 18.268 19.000 -0.049 0.000 0.822 335 A HN 0.137 nan 8.150 nan 0.000 0.443 336 L N -0.781 120.394 121.223 -0.080 0.000 2.042 336 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 336 L C 2.761 179.593 176.870 -0.063 0.000 1.076 336 L CA 1.856 56.614 54.840 -0.136 0.000 0.749 336 L CB -1.096 40.842 42.059 -0.201 0.000 0.893 336 L HN 0.343 nan 8.230 nan 0.000 0.432 337 T N -0.800 113.766 114.554 0.020 0.000 2.821 337 T HA -0.131 4.219 4.350 -0.001 0.000 0.267 337 T C 2.026 176.837 174.700 0.184 0.000 1.046 337 T CA 0.999 63.169 62.100 0.117 0.000 1.139 337 T CB -0.133 68.786 68.868 0.084 0.000 0.871 337 T HN 0.276 nan 8.240 nan 0.000 0.454 338 R N 0.603 121.150 120.500 0.079 0.000 2.127 338 R HA 0.138 4.477 4.340 -0.001 0.000 0.238 338 R C 1.086 177.426 176.300 0.068 0.000 1.134 338 R CA 0.798 56.944 56.100 0.076 0.000 0.975 338 R CB -0.185 30.119 30.300 0.008 0.000 0.865 338 R HN 0.474 nan 8.270 nan 0.000 0.447 339 G N 0.141 108.855 108.800 -0.143 0.000 2.841 339 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.684 339 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.684 339 G C -0.839 173.852 174.900 -0.347 0.000 1.273 339 G CA -0.918 43.855 45.100 -0.545 0.000 0.811 339 G HN -0.028 nan 8.290 nan 0.000 0.631 340 M N 0.887 120.250 119.600 -0.394 0.000 2.619 340 M HA 0.633 5.113 4.480 -0.001 0.000 0.297 340 M C -0.036 176.079 176.300 -0.309 0.000 1.229 340 M CA -1.179 53.940 55.300 -0.302 0.000 0.860 340 M CB 2.659 35.092 32.600 -0.278 0.000 1.741 340 M HN 0.392 nan 8.290 nan 0.000 0.462 341 V N 2.180 121.914 119.914 -0.301 0.000 2.472 341 V HA 0.360 4.479 4.120 -0.001 0.000 0.290 341 V C -0.638 175.249 176.094 -0.346 0.000 1.037 341 V CA -0.810 61.292 62.300 -0.330 0.000 0.908 341 V CB 1.673 33.191 31.823 -0.510 0.000 0.985 341 V HN 0.614 nan 8.190 nan 0.000 0.454 342 L N 5.121 126.162 121.223 -0.303 0.000 2.281 342 L HA 0.702 5.041 4.340 -0.001 0.000 0.285 342 L C 0.312 177.053 176.870 -0.214 0.000 1.074 342 L CA 0.387 55.036 54.840 -0.318 0.000 0.817 342 L CB 0.538 42.413 42.059 -0.307 0.000 1.168 342 L HN 0.782 nan 8.230 nan 0.000 0.434 343 A N 6.700 129.305 122.820 -0.359 0.000 2.330 343 A HA 0.858 5.178 4.320 -0.001 0.000 0.327 343 A C -0.712 176.681 177.584 -0.318 0.000 1.155 343 A CA -0.626 51.227 52.037 -0.308 0.000 0.803 343 A CB 0.941 19.585 19.000 -0.592 0.000 1.208 343 A HN 0.747 nan 8.150 nan 0.000 0.477 344 M N 2.118 121.665 119.600 -0.088 0.000 2.327 344 M HA 0.516 4.996 4.480 -0.001 0.000 0.298 344 M C -0.291 176.133 176.300 0.208 0.000 1.065 344 M CA -0.201 55.154 55.300 0.091 0.000 0.916 344 M CB 2.587 35.226 32.600 0.066 0.000 1.630 344 M HN 0.927 nan 8.290 nan 0.000 0.442 345 S N 2.795 118.719 115.700 0.373 0.000 2.625 345 S HA 0.864 5.333 4.470 -0.001 0.000 0.271 345 S C -1.344 173.497 174.600 0.402 0.000 1.161 345 S CA -0.907 57.495 58.200 0.336 0.000 0.820 345 S CB 2.100 65.497 63.200 0.329 0.000 1.137 345 S HN 0.818 nan 8.310 nan 0.000 0.470 346 I N 2.072 122.841 120.570 0.331 0.000 2.569 346 I HA 0.738 4.908 4.170 -0.001 0.000 0.290 346 I C -1.871 174.414 176.117 0.281 0.000 1.088 346 I CA -0.404 61.043 61.300 0.246 0.000 1.047 346 I CB 1.497 39.568 38.000 0.118 0.000 1.237 346 I HN 0.959 nan 8.210 nan 0.000 0.421 347 W N 6.789 128.005 121.300 -0.140 0.000 3.066 347 W HA 0.568 5.228 4.660 -0.001 0.000 0.330 347 W C -2.621 173.821 176.519 -0.128 0.000 1.253 347 W CA -0.901 56.366 57.345 -0.130 0.000 1.187 347 W CB 0.398 29.880 29.460 0.037 0.000 1.434 347 W HN 0.667 nan 8.180 nan 0.000 0.572 348 W N 1.350 122.695 121.300 0.074 0.000 3.055 348 W HA 0.650 5.310 4.660 -0.001 0.000 0.340 348 W C -1.786 174.806 176.519 0.121 0.000 1.180 348 W CA -2.311 54.974 57.345 -0.100 0.000 1.077 348 W CB 0.328 29.739 29.460 -0.082 0.000 1.479 348 W HN 0.281 nan 8.180 nan 0.000 0.593 349 D N 0.709 121.246 120.400 0.229 0.000 2.375 349 D HA 0.138 4.777 4.640 -0.001 0.000 0.259 349 D C 0.666 176.955 176.300 -0.017 0.000 1.235 349 D CA -0.379 53.730 54.000 0.182 0.000 0.924 349 D CB 1.435 42.321 40.800 0.143 0.000 1.143 349 D HN 0.402 nan 8.370 nan 0.000 0.529 350 Q N 2.274 122.046 119.800 -0.047 0.000 2.124 350 Q HA 0.022 4.362 4.340 -0.001 0.000 0.202 350 Q C 1.899 177.867 176.000 -0.054 0.000 0.977 350 Q CA 2.137 57.860 55.803 -0.133 0.000 0.850 350 Q CB -0.212 28.467 28.738 -0.098 0.000 0.901 350 Q HN 0.619 nan 8.270 nan 0.000 0.429 351 G N -1.464 107.351 108.800 0.025 0.000 2.408 351 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.217 351 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.217 351 G C 1.057 175.977 174.900 0.035 0.000 1.150 351 G CA 0.665 45.791 45.100 0.044 0.000 0.776 351 G HN 0.501 nan 8.290 nan 0.000 0.542 352 G N -1.154 107.677 108.800 0.051 0.000 3.443 352 G HA2 0.211 4.170 3.960 -0.001 0.000 0.252 352 G HA3 0.211 4.170 3.960 -0.001 0.000 0.252 352 G C 0.417 175.312 174.900 -0.008 0.000 1.015 352 G CA 0.420 45.553 45.100 0.055 0.000 0.891 352 G HN 0.408 nan 8.290 nan 0.000 0.510 353 N N -0.846 117.817 118.700 -0.062 0.000 2.753 353 N HA -0.265 4.475 4.740 -0.001 0.000 0.251 353 N C 0.988 176.384 175.510 -0.190 0.000 1.097 353 N CA 0.473 53.439 53.050 -0.141 0.000 0.786 353 N CB -0.617 37.765 38.487 -0.175 0.000 1.137 353 N HN 0.301 nan 8.380 nan 0.000 0.566 354 M N -0.850 118.647 119.600 -0.170 0.000 2.576 354 M HA -0.236 4.243 4.480 -0.001 0.000 0.200 354 M C 0.784 176.757 176.300 -0.546 0.000 0.487 354 M CA 1.167 56.203 55.300 -0.439 0.000 0.553 354 M CB -0.974 31.281 32.600 -0.576 0.000 2.042 354 M HN 0.319 nan 8.290 nan 0.000 0.758 355 E N -0.476 119.584 120.200 -0.233 0.000 2.153 355 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 355 E C 1.530 178.077 176.600 -0.089 0.000 0.988 355 E CA 1.870 58.199 56.400 -0.118 0.000 0.811 355 E CB -0.261 29.440 29.700 0.002 0.000 0.746 355 E HN 0.956 nan 8.360 nan 0.000 0.466 356 W N 0.733 122.027 121.300 -0.010 0.000 2.421 356 W HA -0.102 4.557 4.660 -0.001 0.000 0.270 356 W C 1.544 178.015 176.519 -0.080 0.000 1.233 356 W CA 0.183 57.517 57.345 -0.019 0.000 1.226 356 W CB -0.539 28.918 29.460 -0.006 0.000 1.121 356 W HN 0.100 nan 8.180 nan 0.000 0.579 357 L N 2.649 123.283 121.223 -0.983 0.000 2.168 357 L HA -0.004 4.336 4.340 -0.001 0.000 0.203 357 L C 1.170 177.784 176.870 -0.427 0.000 1.078 357 L CA 2.670 56.953 54.840 -0.929 0.000 0.780 357 L CB -0.637 40.609 42.059 -1.354 0.000 0.939 357 L HN 0.015 nan 8.230 nan 0.000 0.451 358 D N -3.512 116.666 120.400 -0.369 0.000 2.563 358 D HA 0.136 4.776 4.640 -0.001 0.000 0.256 358 D C 0.047 176.211 176.300 -0.227 0.000 1.400 358 D CA -0.272 53.551 54.000 -0.295 0.000 0.800 358 D CB -0.536 40.095 40.800 -0.282 0.000 1.145 358 D HN 0.366 nan 8.370 nan 0.000 0.501 359 H N -0.252 118.663 119.070 -0.258 0.000 2.622 359 H HA 0.615 5.170 4.556 -0.001 0.000 0.363 359 H C 1.216 176.459 175.328 -0.142 0.000 1.151 359 H CA 0.804 56.735 56.048 -0.195 0.000 1.184 359 H CB 1.649 31.320 29.762 -0.151 0.000 1.643 359 H HN 0.124 nan 8.280 nan 0.000 0.531 360 G N 3.482 111.740 108.800 -0.903 0.000 2.574 360 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.301 360 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.301 360 G C 1.012 175.747 174.900 -0.276 0.000 1.166 360 G CA 0.504 45.227 45.100 -0.629 0.000 0.971 360 G HN 0.667 nan 8.290 nan 0.000 0.542 361 E N 1.228 121.341 120.200 -0.146 0.000 2.268 361 E HA 0.087 4.437 4.350 -0.001 0.000 0.195 361 E C 2.517 179.104 176.600 -0.022 0.000 0.995 361 E CA 1.280 57.652 56.400 -0.048 0.000 0.836 361 E CB -0.140 29.562 29.700 0.004 0.000 0.763 361 E HN 0.769 nan 8.360 nan 0.000 0.491 362 A N 0.641 123.412 122.820 -0.082 0.000 2.303 362 A HA 0.442 4.761 4.320 -0.001 0.000 0.217 362 A C 0.917 178.328 177.584 -0.289 0.000 1.205 362 A CA 0.701 52.700 52.037 -0.065 0.000 0.875 362 A CB 0.743 19.730 19.000 -0.021 0.000 0.910 362 A HN 0.252 nan 8.150 nan 0.000 0.501 363 G N -1.031 107.416 108.800 -0.587 0.000 2.317 363 G HA2 0.385 4.345 3.960 -0.001 0.000 0.293 363 G HA3 0.385 4.345 3.960 -0.001 0.000 0.293 363 G C -2.904 171.512 174.900 -0.806 0.000 1.287 363 G CA 0.235 44.605 45.100 -1.218 0.000 0.850 363 G HN -0.178 nan 8.290 nan 0.000 0.515 364 P HA 0.240 nan 4.420 nan 0.000 0.261 364 P C 0.447 177.666 177.300 -0.136 0.000 1.268 364 P CA 0.017 62.956 63.100 -0.268 0.000 0.833 364 P CB 0.152 31.784 31.700 -0.114 0.000 1.231 365 c N 1.496 120.016 118.600 -0.132 0.000 2.637 365 c HA 0.576 5.146 4.570 -0.001 0.000 0.418 365 c C 1.454 175.598 174.090 0.090 0.000 1.319 365 c CA -0.497 55.806 56.329 -0.042 0.000 1.949 365 c CB -0.251 42.213 42.510 -0.076 0.000 2.639 365 c HN 0.309 nan 8.230 nan 0.000 0.594 366 A N 2.966 125.812 122.820 0.044 0.000 2.313 366 A HA 0.496 4.815 4.320 -0.001 0.000 0.261 366 A C 0.154 177.728 177.584 -0.016 0.000 1.090 366 A CA -0.301 51.780 52.037 0.073 0.000 0.807 366 A CB 0.230 19.238 19.000 0.013 0.000 1.055 366 A HN 0.836 nan 8.150 nan 0.000 0.492 367 K N 0.270 120.653 120.400 -0.029 0.000 2.491 367 K HA 0.334 4.654 4.320 -0.001 0.000 0.279 367 K C 1.221 177.723 176.600 -0.163 0.000 1.026 367 K CA 1.732 57.884 56.287 -0.224 0.000 1.070 367 K CB -0.418 32.028 32.500 -0.090 0.000 0.887 367 K HN 1.756 nan 8.250 nan 0.000 0.481 368 G N 3.069 111.745 108.800 -0.207 0.000 2.234 368 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.260 368 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.260 368 G C 0.978 175.794 174.900 -0.139 0.000 0.987 368 G CA 0.575 45.584 45.100 -0.152 0.000 0.625 368 G HN 0.708 nan 8.290 nan 0.000 0.532 369 E N 0.349 120.468 120.200 -0.134 0.000 2.150 369 E HA 0.076 4.425 4.350 -0.001 0.000 0.193 369 E C 2.412 178.940 176.600 -0.120 0.000 0.985 369 E CA 1.149 57.486 56.400 -0.105 0.000 0.814 369 E CB -0.502 29.150 29.700 -0.081 0.000 0.752 369 E HN 0.548 nan 8.360 nan 0.000 0.466 370 G N 0.154 108.862 108.800 -0.153 0.000 3.088 370 G HA2 0.240 4.200 3.960 -0.001 0.000 0.212 370 G HA3 0.240 4.200 3.960 -0.001 0.000 0.212 370 G C 0.273 175.064 174.900 -0.181 0.000 1.173 370 G CA 0.238 45.241 45.100 -0.162 0.000 0.779 370 G HN 0.313 nan 8.290 nan 0.000 0.540 371 A N 1.014 123.722 122.820 -0.188 0.000 2.511 371 A HA 0.470 4.790 4.320 -0.001 0.000 0.242 371 A C -0.589 176.809 177.584 -0.309 0.000 1.069 371 A CA -0.769 51.128 52.037 -0.233 0.000 0.763 371 A CB 0.737 19.621 19.000 -0.193 0.000 1.001 371 A HN 0.097 nan 8.150 nan 0.000 0.498 372 P HA -0.237 nan 4.420 nan 0.000 0.217 372 P C 1.782 178.780 177.300 -0.503 0.000 1.151 372 P CA 2.236 64.785 63.100 -0.919 0.000 0.849 372 P CB 0.029 30.670 31.700 -1.764 0.000 0.787 373 S N -1.544 113.949 115.700 -0.346 0.000 2.419 373 S HA -0.193 4.276 4.470 -0.001 0.000 0.233 373 S C 1.954 176.476 174.600 -0.129 0.000 1.016 373 S CA 1.679 59.764 58.200 -0.193 0.000 0.974 373 S CB -1.347 61.762 63.200 -0.152 0.000 0.786 373 S HN 0.127 nan 8.310 nan 0.000 0.492 374 N N 1.240 119.859 118.700 -0.134 0.000 2.336 374 N HA 0.228 4.967 4.740 -0.001 0.000 0.177 374 N C 1.542 177.018 175.510 -0.057 0.000 1.018 374 N CA 0.888 53.885 53.050 -0.088 0.000 0.878 374 N CB -0.391 38.041 38.487 -0.091 0.000 0.997 374 N HN 0.433 nan 8.380 nan 0.000 0.433 375 I N 0.475 121.014 120.570 -0.051 0.000 2.151 375 I HA -0.298 3.872 4.170 -0.001 0.000 0.243 375 I C 2.030 178.183 176.117 0.061 0.000 1.080 375 I CA 1.388 62.708 61.300 0.034 0.000 1.339 375 I CB -0.429 37.660 38.000 0.149 0.000 1.039 375 I HN 0.141 nan 8.210 nan 0.000 0.409 376 V N -1.809 118.146 119.914 0.069 0.000 2.759 376 V HA -0.207 3.913 4.120 -0.001 0.000 0.256 376 V C 2.008 178.084 176.094 -0.031 0.000 1.080 376 V CA 1.287 63.607 62.300 0.034 0.000 1.101 376 V CB -0.844 31.006 31.823 0.044 0.000 0.698 376 V HN 0.482 nan 8.190 nan 0.000 0.477 377 Q N 0.199 119.983 119.800 -0.027 0.000 2.187 377 Q HA 0.002 4.342 4.340 -0.001 0.000 0.199 377 Q C 2.398 178.385 176.000 -0.022 0.000 0.957 377 Q CA 1.593 57.378 55.803 -0.031 0.000 0.857 377 Q CB -0.037 28.682 28.738 -0.032 0.000 0.929 377 Q HN 0.650 nan 8.270 nan 0.000 0.453 378 V N 0.401 120.306 119.914 -0.015 0.000 2.407 378 V HA -0.095 4.025 4.120 -0.001 0.000 0.245 378 V C 0.594 176.689 176.094 0.001 0.000 1.041 378 V CA 1.133 63.428 62.300 -0.007 0.000 1.040 378 V CB 0.151 31.969 31.823 -0.009 0.000 0.671 378 V HN 0.211 nan 8.190 nan 0.000 0.455 379 E N -0.240 119.961 120.200 0.003 0.000 2.502 379 E HA 0.285 4.635 4.350 -0.001 0.000 0.261 379 E C -2.226 174.354 176.600 -0.033 0.000 0.974 379 E CA -2.239 54.168 56.400 0.011 0.000 0.795 379 E CB 1.735 31.454 29.700 0.033 0.000 1.385 379 E HN 0.080 nan 8.360 nan 0.000 0.400 380 P HA 0.006 nan 4.420 nan 0.000 0.222 380 P C -0.287 176.587 177.300 -0.709 0.000 1.147 380 P CA 0.798 63.653 63.100 -0.409 0.000 0.790 380 P CB 0.064 31.472 31.700 -0.487 0.000 0.780 381 F N -0.204 119.768 119.950 0.037 0.000 2.710 381 F HA 0.390 4.916 4.527 -0.001 0.000 0.345 381 F C -2.515 173.298 175.800 0.022 0.000 1.362 381 F CA -2.885 55.127 58.000 0.019 0.000 1.175 381 F CB 0.682 39.684 39.000 0.004 0.000 1.561 381 F HN -0.249 nan 8.300 nan 0.000 0.593 382 P HA 0.181 nan 4.420 nan 0.000 0.268 382 P C -0.556 176.797 177.300 0.089 0.000 1.205 382 P CA 0.165 63.315 63.100 0.083 0.000 0.771 382 P CB 0.715 32.432 31.700 0.028 0.000 0.858 383 E N 0.436 120.669 120.200 0.055 0.000 2.423 383 E HA 0.692 5.041 4.350 -0.001 0.000 0.280 383 E C -1.882 174.717 176.600 -0.002 0.000 1.030 383 E CA -1.164 55.256 56.400 0.034 0.000 0.812 383 E CB 1.553 31.276 29.700 0.039 0.000 1.313 383 E HN 0.164 nan 8.360 nan 0.000 0.456 384 V N 0.512 120.392 119.914 -0.056 0.000 2.925 384 V HA 0.661 4.780 4.120 -0.001 0.000 0.311 384 V C -1.493 174.455 176.094 -0.243 0.000 1.104 384 V CA -0.181 62.027 62.300 -0.153 0.000 0.954 384 V CB 2.506 34.191 31.823 -0.230 0.000 1.022 384 V HN 0.883 nan 8.190 nan 0.000 0.427 385 T N 5.727 120.128 114.554 -0.255 0.000 2.812 385 T HA 0.627 4.977 4.350 -0.001 0.000 0.282 385 T C -1.548 173.025 174.700 -0.211 0.000 0.990 385 T CA -0.056 61.925 62.100 -0.198 0.000 0.960 385 T CB 0.917 69.744 68.868 -0.069 0.000 0.948 385 T HN 0.492 nan 8.240 nan 0.000 0.438 386 Y N 1.515 121.836 120.300 0.036 0.000 2.341 386 Y HA 0.616 5.166 4.550 -0.001 0.000 0.337 386 Y C 0.870 176.808 175.900 0.063 0.000 1.014 386 Y CA -0.825 57.302 58.100 0.044 0.000 1.111 386 Y CB 1.683 40.130 38.460 -0.022 0.000 1.194 386 Y HN 0.506 nan 8.280 nan 0.000 0.462 387 T N 3.485 118.188 114.554 0.247 0.000 2.909 387 T HA 0.279 4.628 4.350 -0.001 0.000 0.299 387 T C -0.709 174.096 174.700 0.174 0.000 1.073 387 T CA -1.198 61.001 62.100 0.165 0.000 0.999 387 T CB 0.982 69.908 68.868 0.096 0.000 1.098 387 T HN 0.641 nan 8.240 nan 0.000 0.477 388 N N 1.216 120.031 118.700 0.192 0.000 2.727 388 N HA -0.129 4.610 4.740 -0.001 0.000 0.251 388 N C -0.802 174.837 175.510 0.214 0.000 1.040 388 N CA 0.107 53.303 53.050 0.242 0.000 0.712 388 N CB -1.173 37.360 38.487 0.075 0.000 0.912 388 N HN 0.367 nan 8.380 nan 0.000 0.545 389 L N 0.851 122.209 121.223 0.226 0.000 2.513 389 L HA 0.096 4.436 4.340 -0.001 0.000 0.272 389 L C 1.332 178.299 176.870 0.161 0.000 1.187 389 L CA 0.918 55.856 54.840 0.164 0.000 0.895 389 L CB 0.110 42.335 42.059 0.277 0.000 1.147 389 L HN 0.309 nan 8.230 nan 0.000 0.483 390 R N 3.391 123.873 120.500 -0.030 0.000 2.566 390 R HA 0.668 5.007 4.340 -0.001 0.000 0.271 390 R C -1.898 174.420 176.300 0.030 0.000 1.071 390 R CA -1.032 55.061 56.100 -0.012 0.000 0.915 390 R CB 0.966 31.259 30.300 -0.012 0.000 1.228 390 R HN 0.611 nan 8.270 nan 0.000 0.449 391 W N 0.883 122.124 121.300 -0.099 0.000 3.083 391 W HA 0.842 5.502 4.660 -0.001 0.000 0.333 391 W C -0.552 176.004 176.519 0.062 0.000 1.217 391 W CA -0.435 56.911 57.345 0.001 0.000 1.170 391 W CB 1.411 30.947 29.460 0.126 0.000 1.437 391 W HN 1.043 nan 8.180 nan 0.000 0.557 392 G N 0.083 109.091 108.800 0.348 0.000 2.441 392 G HA2 0.119 4.078 3.960 -0.001 0.000 0.222 392 G HA3 0.119 4.078 3.960 -0.001 0.000 0.222 392 G C -1.283 173.887 174.900 0.451 0.000 1.254 392 G CA -1.102 44.153 45.100 0.258 0.000 0.959 392 G HN 0.701 nan 8.290 nan 0.000 0.474 393 E N 0.581 120.998 120.200 0.361 0.000 2.413 393 E HA 0.210 4.559 4.350 -0.001 0.000 0.263 393 E C 0.379 177.123 176.600 0.240 0.000 1.015 393 E CA -0.298 56.305 56.400 0.339 0.000 0.916 393 E CB 0.780 30.603 29.700 0.204 0.000 0.947 393 E HN 0.263 nan 8.360 nan 0.000 0.440 394 I N 2.338 123.022 120.570 0.190 0.000 2.826 394 I HA -0.125 4.045 4.170 -0.001 0.000 0.295 394 I C 1.627 177.837 176.117 0.155 0.000 1.213 394 I CA 1.354 62.763 61.300 0.183 0.000 1.436 394 I CB -0.562 37.509 38.000 0.119 0.000 1.348 394 I HN 0.960 nan 8.210 nan 0.000 0.570 395 G N 4.727 113.660 108.800 0.223 0.000 2.179 395 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.260 395 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.260 395 G C 0.887 175.663 174.900 -0.206 0.000 0.977 395 G CA 0.747 45.882 45.100 0.058 0.000 0.641 395 G HN 0.756 nan 8.290 nan 0.000 0.533 396 S N -0.628 115.033 115.700 -0.065 0.000 2.517 396 S HA 0.170 4.640 4.470 -0.001 0.000 0.214 396 S C 2.004 176.538 174.600 -0.110 0.000 0.991 396 S CA 1.480 59.622 58.200 -0.097 0.000 0.906 396 S CB 0.009 63.206 63.200 -0.005 0.000 0.789 396 S HN 1.237 nan 8.310 nan 0.000 0.513 397 T N -1.075 113.457 114.554 -0.036 0.000 3.065 397 T HA 0.291 4.640 4.350 -0.001 0.000 0.252 397 T C 0.435 175.157 174.700 0.036 0.000 1.099 397 T CA -0.131 61.981 62.100 0.020 0.000 1.063 397 T CB -0.591 68.342 68.868 0.109 0.000 0.948 397 T HN 0.681 nan 8.240 nan 0.000 0.506 398 Y N -1.093 119.204 120.300 -0.004 0.000 2.857 398 Y HA 0.872 5.422 4.550 -0.001 0.000 0.318 398 Y C -0.231 175.682 175.900 0.021 0.000 1.313 398 Y CA -1.065 57.035 58.100 0.001 0.000 1.117 398 Y CB 0.476 38.959 38.460 0.037 0.000 1.344 398 Y HN 0.290 nan 8.280 nan 0.000 0.525 399 Q N 0.000 119.937 119.800 0.228 0.000 2.315 399 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 399 Q CA 0.000 nan 55.803 nan 0.000 1.022 399 Q CB 0.000 nan 28.738 nan 0.000 1.108 399 Q HN 0.000 nan 8.270 nan 0.000 0.481