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 3o0h_1_A DATA FIRST_RESID 3 DATA SEQUENCE SFDFDLFVIG SGSGGVRAAR LAGALGKRVA IAEEYRIGGT cVIRGcVPKK DATA SEQUENCE LYFYASQYAQ EFSKSIGFGW KYADPIFNWE KLVAAKNKEI SRLEGLYREG DATA SEQUENCE LQNSNVHIYE SRAVFVDEHT LELSVTGERI SAEKILIATG AKIVSNXXIK DATA SEQUENCE GSDLCLTSNE IFDLEKLPKS IVIVGGGYIG VEFANIFHGL GVKTTLLHRG DATA SEQUENCE DLILRNFDYD LRQLLNDAMV AKGISIIYEA TVSQVQSTEN cYNVVLTNGQ DATA SEQUENCE TIcADRVMLA TGRVPNTTGL GLERAGVKVN EFGAVVVDEK MTTNVSHIWA DATA SEQUENCE VGDVTGHIQL TPVAIHDAMC FVKNAFEXXX TTPDYDLITT AVFSQPEIGT DATA SEQUENCE VGLSEEDALH RYKRVEIYRT VFRPMRNVLS GSPEKMFMKL VVDGESRIVV DATA SEQUENCE GAHVLGENAG EIAQLIGISL KGKLTKDIFD KTMAVHPTMS EELVTMYKPS DATA SEQUENCE YVYENGEKLD 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.348 174.600 -0.420 0.000 1.055 3 S CA 0.000 58.019 58.200 -0.302 0.000 1.107 3 S CB 0.000 62.970 63.200 -0.383 0.000 0.593 4 F N 3.015 122.950 119.950 -0.025 0.000 2.483 4 F HA 0.523 5.045 4.527 -0.009 0.000 0.329 4 F C 1.230 177.015 175.800 -0.025 0.000 1.064 4 F CA -0.692 57.306 58.000 -0.003 0.000 0.986 4 F CB 0.741 39.769 39.000 0.046 0.000 1.218 4 F HN 0.058 nan 8.300 nan 0.000 0.484 5 D N 0.767 121.272 120.400 0.176 0.000 2.117 5 D HA -0.111 4.524 4.640 -0.009 0.000 0.197 5 D C -0.089 175.958 176.300 -0.422 0.000 0.987 5 D CA 1.928 55.865 54.000 -0.105 0.000 0.829 5 D CB 0.026 40.826 40.800 -0.001 0.000 0.961 5 D HN 0.134 nan 8.370 nan 0.000 0.460 6 F N -0.127 119.969 119.950 0.244 0.000 2.588 6 F HA 0.212 4.734 4.527 -0.010 0.000 0.314 6 F C 1.103 177.035 175.800 0.221 0.000 1.069 6 F CA -1.061 57.069 58.000 0.216 0.000 0.931 6 F CB 1.654 40.799 39.000 0.241 0.000 1.260 6 F HN -0.394 nan 8.300 nan 0.000 0.465 7 D N 0.668 121.292 120.400 0.373 0.000 2.144 7 D HA -0.011 4.623 4.640 -0.009 0.000 0.200 7 D C 0.005 176.538 176.300 0.388 0.000 0.978 7 D CA 1.576 55.771 54.000 0.324 0.000 0.833 7 D CB 0.332 41.290 40.800 0.263 0.000 0.961 7 D HN 0.163 nan 8.370 nan 0.000 0.470 8 L N -0.505 120.956 121.223 0.397 0.000 2.464 8 L HA 0.433 4.768 4.340 -0.009 0.000 0.266 8 L C -1.913 175.134 176.870 0.296 0.000 0.965 8 L CA -0.843 54.232 54.840 0.391 0.000 0.833 8 L CB 2.226 44.521 42.059 0.394 0.000 1.296 8 L HN -0.257 nan 8.230 nan 0.000 0.405 9 F N 5.311 125.351 119.950 0.151 0.000 2.449 9 F HA 0.711 5.233 4.527 -0.008 0.000 0.342 9 F C -0.930 174.884 175.800 0.023 0.000 1.127 9 F CA -0.621 57.391 58.000 0.020 0.000 0.975 9 F CB 1.662 40.665 39.000 0.006 0.000 1.146 9 F HN 0.224 nan 8.300 nan 0.000 0.444 10 V N 7.546 127.419 119.914 -0.068 0.000 2.370 10 V HA 0.351 4.465 4.120 -0.009 0.000 0.279 10 V C 0.125 176.244 176.094 0.041 0.000 1.029 10 V CA -0.650 61.656 62.300 0.009 0.000 0.870 10 V CB 1.414 33.207 31.823 -0.050 0.000 0.984 10 V HN 0.534 nan 8.190 nan 0.000 0.451 11 I N 4.855 125.506 120.570 0.134 0.000 2.291 11 I HA 0.688 4.852 4.170 -0.009 0.000 0.290 11 I C 0.732 176.888 176.117 0.064 0.000 1.050 11 I CA 0.000 61.382 61.300 0.135 0.000 1.245 11 I CB 0.959 39.022 38.000 0.105 0.000 1.405 11 I HN 0.868 nan 8.210 nan 0.000 0.478 12 G N 3.931 112.760 108.800 0.047 0.000 3.233 12 G HA2 -0.109 3.845 3.960 -0.009 0.000 0.686 12 G HA3 -0.109 3.845 3.960 -0.009 0.000 0.686 12 G C -0.135 174.764 174.900 -0.000 0.000 1.153 12 G CA -0.295 44.822 45.100 0.028 0.000 0.853 12 G HN 0.759 nan 8.290 nan 0.000 0.582 13 S N 1.461 117.155 115.700 -0.010 0.000 2.484 13 S HA 0.646 5.110 4.470 -0.009 0.000 0.242 13 S C 1.183 175.736 174.600 -0.078 0.000 1.158 13 S CA 0.664 58.840 58.200 -0.040 0.000 1.162 13 S CB 0.589 63.764 63.200 -0.042 0.000 0.850 13 S HN 1.871 nan 8.310 nan 0.000 0.477 14 G N 1.312 110.076 108.800 -0.060 0.000 2.509 14 G HA2 0.417 4.372 3.960 -0.009 0.000 0.269 14 G HA3 0.417 4.372 3.960 -0.009 0.000 0.269 14 G C 0.849 175.691 174.900 -0.097 0.000 1.416 14 G CA -0.228 44.817 45.100 -0.092 0.000 1.052 14 G HN 0.350 nan 8.290 nan 0.000 0.542 15 S N -0.246 115.409 115.700 -0.074 0.000 2.372 15 S HA -0.173 4.292 4.470 -0.009 0.000 0.227 15 S C 2.440 177.059 174.600 0.030 0.000 1.044 15 S CA 1.836 60.020 58.200 -0.026 0.000 1.050 15 S CB -0.738 62.474 63.200 0.019 0.000 0.901 15 S HN 0.800 nan 8.310 nan 0.000 0.447 16 G N 1.049 109.874 108.800 0.042 0.000 2.424 16 G HA2 0.055 4.010 3.960 -0.009 0.000 0.214 16 G HA3 0.055 4.010 3.960 -0.009 0.000 0.214 16 G C 1.481 176.408 174.900 0.045 0.000 1.202 16 G CA 0.796 45.934 45.100 0.063 0.000 0.793 16 G HN 0.567 nan 8.290 nan 0.000 0.534 17 G N 0.066 108.875 108.800 0.016 0.000 2.418 17 G HA2 -0.157 3.798 3.960 -0.009 0.000 0.217 17 G HA3 -0.157 3.798 3.960 -0.009 0.000 0.217 17 G C 1.780 176.688 174.900 0.014 0.000 1.158 17 G CA 1.136 46.239 45.100 0.004 0.000 0.771 17 G HN 0.349 nan 8.290 nan 0.000 0.545 18 V N 0.680 120.598 119.914 0.007 0.000 2.407 18 V HA -0.107 4.007 4.120 -0.009 0.000 0.248 18 V C 2.907 179.043 176.094 0.069 0.000 1.055 18 V CA 2.534 64.852 62.300 0.030 0.000 1.049 18 V CB -0.257 31.577 31.823 0.019 0.000 0.662 18 V HN 0.391 nan 8.190 nan 0.000 0.455 19 R N 0.726 121.275 120.500 0.082 0.000 2.075 19 R HA -0.009 4.326 4.340 -0.009 0.000 0.232 19 R C 2.149 178.503 176.300 0.090 0.000 1.126 19 R CA 2.079 58.235 56.100 0.092 0.000 0.963 19 R CB -1.060 29.300 30.300 0.100 0.000 0.858 19 R HN 0.488 nan 8.270 nan 0.000 0.435 20 A N 0.416 123.306 122.820 0.116 0.000 1.877 20 A HA -0.067 4.248 4.320 -0.009 0.000 0.216 20 A C 2.411 180.073 177.584 0.130 0.000 1.186 20 A CA 1.979 54.130 52.037 0.190 0.000 0.620 20 A CB -1.246 17.911 19.000 0.263 0.000 0.822 20 A HN 0.493 nan 8.150 nan 0.000 0.443 21 A N -0.265 122.600 122.820 0.075 0.000 1.883 21 A HA -0.199 4.116 4.320 -0.009 0.000 0.217 21 A C 2.259 179.838 177.584 -0.009 0.000 1.186 21 A CA 1.724 53.771 52.037 0.017 0.000 0.624 21 A CB -0.496 18.489 19.000 -0.025 0.000 0.822 21 A HN 0.564 nan 8.150 nan 0.000 0.444 22 R N -0.669 119.835 120.500 0.007 0.000 2.075 22 R HA -0.003 4.332 4.340 -0.009 0.000 0.232 22 R C 2.101 178.387 176.300 -0.023 0.000 1.126 22 R CA 1.351 57.447 56.100 -0.006 0.000 0.963 22 R CB -0.482 29.827 30.300 0.015 0.000 0.858 22 R HN 0.509 nan 8.270 nan 0.000 0.435 23 L N 0.029 121.245 121.223 -0.012 0.000 2.017 23 L HA -0.154 4.180 4.340 -0.009 0.000 0.208 23 L C 2.695 179.505 176.870 -0.100 0.000 1.073 23 L CA 1.327 56.145 54.840 -0.037 0.000 0.745 23 L CB -0.600 41.451 42.059 -0.013 0.000 0.894 23 L HN 0.253 nan 8.230 nan 0.000 0.432 24 A N 0.248 122.987 122.820 -0.136 0.000 1.902 24 A HA -0.136 4.179 4.320 -0.009 0.000 0.217 24 A C 2.390 179.823 177.584 -0.251 0.000 1.181 24 A CA 1.762 53.606 52.037 -0.321 0.000 0.623 24 A CB -1.308 17.463 19.000 -0.381 0.000 0.818 24 A HN 0.457 nan 8.150 nan 0.000 0.443 25 G N -0.479 108.237 108.800 -0.140 0.000 2.418 25 G HA2 -0.013 3.942 3.960 -0.009 0.000 0.217 25 G HA3 -0.013 3.942 3.960 -0.009 0.000 0.217 25 G C 1.724 176.574 174.900 -0.083 0.000 1.158 25 G CA 1.425 46.469 45.100 -0.092 0.000 0.771 25 G HN 0.843 nan 8.290 nan 0.000 0.545 26 A N 0.394 123.167 122.820 -0.078 0.000 2.019 26 A HA 0.129 4.444 4.320 -0.009 0.000 0.219 26 A C 2.269 179.808 177.584 -0.074 0.000 1.164 26 A CA 0.984 52.983 52.037 -0.063 0.000 0.644 26 A CB -0.306 18.664 19.000 -0.051 0.000 0.805 26 A HN 0.370 nan 8.150 nan 0.000 0.449 27 L N -1.368 119.788 121.223 -0.112 0.000 2.610 27 L HA 0.128 4.462 4.340 -0.009 0.000 0.232 27 L C 1.701 178.511 176.870 -0.099 0.000 1.149 27 L CA 0.606 55.378 54.840 -0.113 0.000 0.872 27 L CB -0.180 41.779 42.059 -0.167 0.000 0.992 27 L HN 0.599 nan 8.230 nan 0.000 0.447 28 G N -0.613 108.133 108.800 -0.090 0.000 2.159 28 G HA2 -0.209 3.746 3.960 -0.009 0.000 0.227 28 G HA3 -0.209 3.746 3.960 -0.009 0.000 0.227 28 G C 0.222 175.086 174.900 -0.059 0.000 0.986 28 G CA -0.380 44.685 45.100 -0.058 0.000 0.651 28 G HN 0.220 nan 8.290 nan 0.000 0.523 29 K N 0.296 120.625 120.400 -0.119 0.000 2.154 29 K HA 0.422 4.737 4.320 -0.009 0.000 0.264 29 K C 0.456 177.050 176.600 -0.011 0.000 1.008 29 K CA -0.555 55.668 56.287 -0.107 0.000 0.937 29 K CB 1.009 33.321 32.500 -0.314 0.000 1.002 29 K HN 0.245 nan 8.250 nan 0.000 0.469 30 R N 1.229 121.777 120.500 0.081 0.000 2.220 30 R HA 0.237 4.572 4.340 -0.009 0.000 0.340 30 R C -0.572 175.938 176.300 0.350 0.000 1.076 30 R CA -0.303 55.921 56.100 0.207 0.000 0.920 30 R CB 0.537 30.937 30.300 0.166 0.000 1.062 30 R HN 0.245 nan 8.270 nan 0.000 0.469 31 V N 2.118 122.192 119.914 0.267 0.000 2.604 31 V HA 0.719 4.834 4.120 -0.009 0.000 0.305 31 V C -0.214 175.771 176.094 -0.182 0.000 1.043 31 V CA -0.916 61.429 62.300 0.075 0.000 0.888 31 V CB 1.865 33.672 31.823 -0.025 0.000 0.995 31 V HN 0.843 nan 8.190 nan 0.000 0.429 32 A N 4.383 126.841 122.820 -0.604 0.000 2.384 32 A HA 0.975 5.289 4.320 -0.009 0.000 0.312 32 A C -1.137 175.978 177.584 -0.782 0.000 1.113 32 A CA -0.670 50.827 52.037 -0.901 0.000 0.779 32 A CB 1.653 19.684 19.000 -1.616 0.000 1.307 32 A HN 0.900 nan 8.150 nan 0.000 0.436 33 I N 0.307 120.517 120.570 -0.599 0.000 2.686 33 I HA 0.694 4.858 4.170 -0.009 0.000 0.295 33 I C -0.343 175.611 176.117 -0.271 0.000 1.114 33 I CA -0.616 60.416 61.300 -0.447 0.000 1.038 33 I CB 1.979 39.849 38.000 -0.217 0.000 1.238 33 I HN 0.824 nan 8.210 nan 0.000 0.420 34 A N 5.217 127.950 122.820 -0.145 0.000 2.318 34 A HA 0.758 5.072 4.320 -0.009 0.000 0.317 34 A C -1.086 176.539 177.584 0.070 0.000 1.159 34 A CA -0.373 51.720 52.037 0.093 0.000 0.799 34 A CB 1.323 20.496 19.000 0.289 0.000 1.194 34 A HN 0.609 nan 8.150 nan 0.000 0.479 35 E N 1.512 121.758 120.200 0.076 0.000 2.241 35 E HA 0.288 4.632 4.350 -0.009 0.000 0.263 35 E C 0.514 177.166 176.600 0.087 0.000 0.882 35 E CA -0.279 56.158 56.400 0.063 0.000 0.769 35 E CB 1.242 30.956 29.700 0.024 0.000 1.185 35 E HN 0.700 nan 8.360 nan 0.000 0.415 36 E N 3.626 123.889 120.200 0.106 0.000 2.299 36 E HA -0.078 4.267 4.350 -0.009 0.000 0.193 36 E C 0.301 177.014 176.600 0.188 0.000 0.998 36 E CA 0.449 56.923 56.400 0.123 0.000 0.851 36 E CB 0.068 29.829 29.700 0.102 0.000 0.795 36 E HN 0.530 nan 8.360 nan 0.000 0.492 37 Y N 1.093 121.405 120.300 0.021 0.000 2.797 37 Y HA 0.440 4.985 4.550 -0.007 0.000 0.120 37 Y C -0.307 175.599 175.900 0.011 0.000 0.876 37 Y CA -0.549 57.562 58.100 0.017 0.000 1.835 37 Y CB 0.712 39.181 38.460 0.015 0.000 1.190 37 Y HN -0.301 nan 8.280 nan 0.000 0.295 38 R N 0.994 121.319 120.500 -0.293 0.000 2.561 38 R HA 0.466 4.800 4.340 -0.009 0.000 0.297 38 R C -1.202 175.012 176.300 -0.144 0.000 0.969 38 R CA -0.860 55.041 56.100 -0.331 0.000 0.879 38 R CB 2.009 31.975 30.300 -0.557 0.000 1.178 38 R HN 0.345 nan 8.270 nan 0.000 0.445 39 I N 2.028 122.534 120.570 -0.106 0.000 2.752 39 I HA -0.078 4.087 4.170 -0.009 0.000 0.289 39 I C 1.351 177.401 176.117 -0.111 0.000 1.197 39 I CA 1.632 62.887 61.300 -0.074 0.000 1.432 39 I CB 0.550 38.530 38.000 -0.034 0.000 1.359 39 I HN 1.069 nan 8.210 nan 0.000 0.571 40 G N 3.382 112.059 108.800 -0.204 0.000 2.278 40 G HA2 -0.025 3.929 3.960 -0.009 0.000 0.210 40 G HA3 -0.025 3.929 3.960 -0.009 0.000 0.210 40 G C 0.654 175.368 174.900 -0.309 0.000 1.000 40 G CA -0.219 44.613 45.100 -0.448 0.000 0.635 40 G HN 1.536 nan 8.290 nan 0.000 0.495 41 G N -1.049 107.665 108.800 -0.143 0.000 2.645 41 G HA2 0.015 3.970 3.960 -0.009 0.000 0.239 41 G HA3 0.015 3.970 3.960 -0.009 0.000 0.239 41 G C 0.875 175.762 174.900 -0.022 0.000 1.331 41 G CA 0.983 46.050 45.100 -0.055 0.000 0.890 41 G HN 1.285 nan 8.290 nan 0.000 0.572 42 T N -0.522 114.042 114.554 0.016 0.000 2.777 42 T HA -0.150 4.194 4.350 -0.009 0.000 0.266 42 T C 2.445 177.167 174.700 0.037 0.000 1.040 42 T CA 2.413 64.545 62.100 0.054 0.000 1.141 42 T CB -0.554 68.354 68.868 0.067 0.000 0.868 42 T HN 1.010 nan 8.240 nan 0.000 0.444 43 c N 1.196 119.803 118.600 0.012 0.000 2.429 43 c HA -0.020 4.545 4.570 -0.009 0.000 0.277 43 c C 2.752 176.826 174.090 -0.027 0.000 1.262 43 c CA 0.502 56.839 56.329 0.013 0.000 1.733 43 c CB -1.188 41.330 42.510 0.014 0.000 2.010 43 c HN 0.368 nan 8.230 nan 0.000 0.483 44 V N 1.135 121.011 119.914 -0.065 0.000 2.379 44 V HA -0.119 3.995 4.120 -0.009 0.000 0.245 44 V C 2.349 178.397 176.094 -0.078 0.000 1.044 44 V CA 1.817 64.078 62.300 -0.065 0.000 1.036 44 V CB -0.488 31.263 31.823 -0.119 0.000 0.664 44 V HN 0.494 nan 8.190 nan 0.000 0.453 45 I N 0.182 120.713 120.570 -0.065 0.000 2.731 45 I HA 0.069 4.233 4.170 -0.009 0.000 0.260 45 I C 1.558 177.625 176.117 -0.083 0.000 1.138 45 I CA 1.067 62.334 61.300 -0.056 0.000 1.461 45 I CB -0.344 37.657 38.000 0.002 0.000 1.128 45 I HN 0.452 nan 8.210 nan 0.000 0.438 46 R N -0.009 120.471 120.500 -0.033 0.000 2.522 46 R HA 0.477 4.811 4.340 -0.009 0.000 0.373 46 R C 0.135 176.561 176.300 0.210 0.000 1.062 46 R CA 0.027 56.152 56.100 0.042 0.000 1.167 46 R CB -0.129 30.302 30.300 0.219 0.000 1.378 46 R HN 0.108 nan 8.270 nan 0.000 0.662 47 G N 0.133 108.978 108.800 0.075 0.000 3.321 47 G HA2 0.168 4.123 3.960 -0.009 0.000 0.169 47 G HA3 0.168 4.123 3.960 -0.009 0.000 0.169 47 G C 0.832 175.803 174.900 0.117 0.000 1.153 47 G CA 0.256 45.461 45.100 0.175 0.000 1.007 47 G HN 0.135 nan 8.290 nan 0.000 0.668 48 c N 0.264 118.918 118.600 0.090 0.000 2.398 48 c HA -0.013 4.551 4.570 -0.009 0.000 0.276 48 c C 2.823 176.883 174.090 -0.049 0.000 1.222 48 c CA 0.944 57.299 56.329 0.045 0.000 1.746 48 c CB -1.510 41.026 42.510 0.043 0.000 2.039 48 c HN 0.256 nan 8.230 nan 0.000 0.470 49 V N 2.895 122.771 119.914 -0.064 0.000 2.223 49 V HA -0.140 3.975 4.120 -0.009 0.000 0.244 49 V C 0.291 176.294 176.094 -0.153 0.000 1.045 49 V CA 2.740 64.986 62.300 -0.091 0.000 1.000 49 V CB -1.893 29.895 31.823 -0.058 0.000 0.635 49 V HN 0.362 nan 8.190 nan 0.000 0.445 50 P HA -0.166 nan 4.420 nan 0.000 0.221 50 P C 1.568 178.683 177.300 -0.308 0.000 1.150 50 P CA 1.333 64.123 63.100 -0.516 0.000 0.800 50 P CB -0.132 30.820 31.700 -1.246 0.000 0.787 51 K N 1.324 121.686 120.400 -0.063 0.000 2.063 51 K HA -0.190 4.125 4.320 -0.009 0.000 0.208 51 K C 2.032 178.604 176.600 -0.048 0.000 1.048 51 K CA 1.767 58.117 56.287 0.106 0.000 0.928 51 K CB -0.433 32.130 32.500 0.105 0.000 0.713 51 K HN -0.105 nan 8.250 nan 0.000 0.442 52 K N 1.016 121.315 120.400 -0.168 0.000 2.103 52 K HA 0.028 4.343 4.320 -0.009 0.000 0.204 52 K C 2.251 178.750 176.600 -0.168 0.000 1.052 52 K CA 0.905 56.974 56.287 -0.364 0.000 0.945 52 K CB -0.239 31.954 32.500 -0.511 0.000 0.722 52 K HN 0.179 nan 8.250 nan 0.000 0.443 53 L N -0.445 120.810 121.223 0.053 0.000 2.042 53 L HA -0.208 4.127 4.340 -0.009 0.000 0.210 53 L C 1.968 179.053 176.870 0.358 0.000 1.076 53 L CA 1.237 56.237 54.840 0.267 0.000 0.749 53 L CB -0.514 41.704 42.059 0.264 0.000 0.893 53 L HN 0.195 nan 8.230 nan 0.000 0.432 54 Y N -1.128 119.216 120.300 0.074 0.000 2.263 54 Y HA -0.203 4.341 4.550 -0.010 0.000 0.292 54 Y C 2.337 178.242 175.900 0.008 0.000 1.130 54 Y CA 0.388 58.531 58.100 0.072 0.000 1.179 54 Y CB -0.845 37.702 38.460 0.144 0.000 0.998 54 Y HN 0.092 nan 8.280 nan 0.000 0.532 55 F N -0.409 119.519 119.950 -0.037 0.000 2.095 55 F HA -0.328 4.193 4.527 -0.010 0.000 0.298 55 F C 1.908 177.646 175.800 -0.103 0.000 1.104 55 F CA 1.653 59.562 58.000 -0.152 0.000 1.232 55 F CB -0.878 37.946 39.000 -0.293 0.000 0.987 55 F HN -0.024 nan 8.300 nan 0.000 0.475 56 Y N 0.693 120.916 120.300 -0.129 0.000 2.181 56 Y HA -0.077 4.467 4.550 -0.009 0.000 0.288 56 Y C 2.687 178.458 175.900 -0.215 0.000 1.146 56 Y CA 0.815 58.733 58.100 -0.304 0.000 1.164 56 Y CB -1.555 36.874 38.460 -0.051 0.000 0.982 56 Y HN 0.212 nan 8.280 nan 0.000 0.515 57 A N -1.096 121.817 122.820 0.156 0.000 1.883 57 A HA -0.234 4.080 4.320 -0.009 0.000 0.217 57 A C 2.584 180.160 177.584 -0.013 0.000 1.186 57 A CA 2.110 54.247 52.037 0.167 0.000 0.624 57 A CB -1.220 17.816 19.000 0.060 0.000 0.822 57 A HN 0.378 nan 8.150 nan 0.000 0.444 58 S N -1.026 114.580 115.700 -0.156 0.000 2.382 58 S HA -0.209 4.255 4.470 -0.009 0.000 0.228 58 S C 2.155 176.643 174.600 -0.187 0.000 1.027 58 S CA 1.610 59.688 58.200 -0.203 0.000 0.991 58 S CB -0.360 62.734 63.200 -0.177 0.000 0.823 58 S HN 0.664 nan 8.310 nan 0.000 0.469 59 Q N -1.042 118.568 119.800 -0.316 0.000 2.167 59 Q HA -0.109 4.225 4.340 -0.009 0.000 0.202 59 Q C 1.628 177.479 176.000 -0.249 0.000 0.970 59 Q CA 1.400 56.984 55.803 -0.365 0.000 0.855 59 Q CB -0.220 28.163 28.738 -0.591 0.000 0.911 59 Q HN 0.681 nan 8.270 nan 0.000 0.438 60 Y N 0.121 120.365 120.300 -0.094 0.000 2.315 60 Y HA -0.240 4.304 4.550 -0.009 0.000 0.288 60 Y C 2.315 178.263 175.900 0.080 0.000 1.154 60 Y CA 0.968 59.033 58.100 -0.058 0.000 1.229 60 Y CB -0.563 37.902 38.460 0.008 0.000 0.980 60 Y HN 0.156 nan 8.280 nan 0.000 0.540 61 A N -0.250 122.706 122.820 0.226 0.000 1.917 61 A HA -0.248 4.067 4.320 -0.009 0.000 0.219 61 A C 2.154 179.849 177.584 0.185 0.000 1.182 61 A CA 1.800 53.971 52.037 0.222 0.000 0.633 61 A CB -0.445 18.603 19.000 0.079 0.000 0.819 61 A HN 0.352 nan 8.150 nan 0.000 0.448 62 Q N -0.793 119.055 119.800 0.080 0.000 2.245 62 Q HA -0.061 4.274 4.340 -0.009 0.000 0.201 62 Q C 1.840 177.869 176.000 0.047 0.000 0.955 62 Q CA 0.815 56.656 55.803 0.062 0.000 0.870 62 Q CB -0.208 28.541 28.738 0.018 0.000 0.945 62 Q HN 0.659 nan 8.270 nan 0.000 0.461 63 E N 0.010 120.198 120.200 -0.020 0.000 2.077 63 E HA -0.122 4.223 4.350 -0.009 0.000 0.193 63 E C 1.874 178.406 176.600 -0.112 0.000 0.989 63 E CA 0.756 57.084 56.400 -0.121 0.000 0.800 63 E CB -0.265 29.291 29.700 -0.240 0.000 0.746 63 E HN 0.310 nan 8.360 nan 0.000 0.452 64 F N 1.603 121.562 119.950 0.016 0.000 2.102 64 F HA -0.198 4.323 4.527 -0.010 0.000 0.298 64 F C 2.772 178.611 175.800 0.065 0.000 1.105 64 F CA 1.592 59.593 58.000 0.000 0.000 1.239 64 F CB -0.684 38.298 39.000 -0.030 0.000 0.991 64 F HN 0.010 nan 8.300 nan 0.000 0.474 65 S N -0.379 115.478 115.700 0.260 0.000 2.406 65 S HA -0.128 4.337 4.470 -0.009 0.000 0.228 65 S C 1.791 176.508 174.600 0.196 0.000 1.020 65 S CA 0.750 59.086 58.200 0.228 0.000 0.965 65 S CB -0.490 62.822 63.200 0.187 0.000 0.798 65 S HN 0.357 nan 8.310 nan 0.000 0.488 66 K N 1.843 122.342 120.400 0.164 0.000 2.211 66 K HA -0.017 4.297 4.320 -0.009 0.000 0.203 66 K C 2.544 179.322 176.600 0.296 0.000 1.050 66 K CA 1.250 57.656 56.287 0.198 0.000 0.945 66 K CB -0.300 32.293 32.500 0.155 0.000 0.732 66 K HN 0.617 nan 8.250 nan 0.000 0.451 67 S N 1.122 116.958 115.700 0.227 0.000 2.423 67 S HA -0.105 4.359 4.470 -0.009 0.000 0.231 67 S C 1.946 176.823 174.600 0.462 0.000 1.014 67 S CA 0.669 59.049 58.200 0.301 0.000 0.965 67 S CB -0.319 62.912 63.200 0.053 0.000 0.785 67 S HN 0.060 nan 8.310 nan 0.000 0.495 68 I N 2.942 123.720 120.570 0.346 0.000 2.163 68 I HA -0.091 4.074 4.170 -0.009 0.000 0.243 68 I C 2.842 179.100 176.117 0.235 0.000 1.085 68 I CA 1.517 62.996 61.300 0.298 0.000 1.347 68 I CB -2.249 35.896 38.000 0.242 0.000 1.044 68 I HN 0.496 nan 8.210 nan 0.000 0.408 69 G N -0.348 108.564 108.800 0.185 0.000 2.470 69 G HA2 -0.231 3.723 3.960 -0.009 0.000 0.220 69 G HA3 -0.231 3.723 3.960 -0.009 0.000 0.220 69 G C 1.391 176.256 174.900 -0.057 0.000 1.121 69 G CA 0.158 45.271 45.100 0.023 0.000 0.766 69 G HN 0.316 nan 8.290 nan 0.000 0.553 70 F N 0.226 120.264 119.950 0.148 0.000 2.765 70 F HA 0.356 4.878 4.527 -0.008 0.000 0.302 70 F C 1.916 177.746 175.800 0.049 0.000 1.111 70 F CA 0.509 58.591 58.000 0.136 0.000 1.359 70 F CB 0.769 39.906 39.000 0.228 0.000 1.097 70 F HN 0.236 nan 8.300 nan 0.000 0.577 71 G N -1.246 107.652 108.800 0.163 0.000 2.184 71 G HA2 -0.262 3.692 3.960 -0.009 0.000 0.206 71 G HA3 -0.262 3.692 3.960 -0.009 0.000 0.206 71 G C -0.219 174.614 174.900 -0.110 0.000 0.995 71 G CA -0.772 44.313 45.100 -0.024 0.000 0.651 71 G HN 0.210 nan 8.290 nan 0.000 0.511 72 W N 2.090 123.467 121.300 0.129 0.000 2.287 72 W HA 0.642 5.297 4.660 -0.009 0.000 0.313 72 W C 0.983 177.574 176.519 0.120 0.000 1.267 72 W CA -0.608 56.804 57.345 0.111 0.000 1.201 72 W CB 0.720 30.245 29.460 0.109 0.000 1.196 72 W HN -0.041 nan 8.180 nan 0.000 0.536 73 K N 2.089 122.681 120.400 0.321 0.000 2.276 73 K HA 0.000 4.315 4.320 -0.009 0.000 0.259 73 K C -0.349 176.432 176.600 0.302 0.000 1.001 73 K CA -0.745 55.698 56.287 0.260 0.000 0.927 73 K CB 0.391 33.004 32.500 0.188 0.000 0.969 73 K HN 0.408 nan 8.250 nan 0.000 0.490 74 Y N 0.787 121.177 120.300 0.149 0.000 2.717 74 Y HA -0.010 4.535 4.550 -0.008 0.000 0.330 74 Y C 0.486 176.448 175.900 0.103 0.000 1.217 74 Y CA 0.250 58.425 58.100 0.125 0.000 1.506 74 Y CB 0.549 39.057 38.460 0.080 0.000 1.268 74 Y HN 0.647 nan 8.280 nan 0.000 0.561 75 A N 4.045 126.614 122.820 -0.418 0.000 2.500 75 A HA 0.220 4.534 4.320 -0.009 0.000 0.267 75 A C 0.138 177.419 177.584 -0.504 0.000 1.290 75 A CA 0.187 52.051 52.037 -0.288 0.000 0.928 75 A CB -0.737 18.224 19.000 -0.066 0.000 1.066 75 A HN 0.981 nan 8.150 nan 0.000 0.516 76 D N 0.736 120.591 120.400 -0.909 0.000 2.740 76 D HA -0.119 4.516 4.640 -0.009 0.000 0.231 76 D C -2.290 173.724 176.300 -0.477 0.000 1.194 76 D CA 0.952 54.633 54.000 -0.532 0.000 0.673 76 D CB -0.911 39.819 40.800 -0.115 0.000 0.995 76 D HN 0.457 nan 8.370 nan 0.000 0.411 77 P HA 0.217 nan 4.420 nan 0.000 0.276 77 P C -0.304 176.789 177.300 -0.344 0.000 1.230 77 P CA -0.152 62.495 63.100 -0.754 0.000 0.776 77 P CB 1.073 31.869 31.700 -1.507 0.000 0.888 78 I N 3.498 123.938 120.570 -0.216 0.000 2.533 78 I HA 0.305 4.469 4.170 -0.009 0.000 0.290 78 I C -0.385 175.748 176.117 0.026 0.000 1.056 78 I CA -0.760 60.505 61.300 -0.058 0.000 1.057 78 I CB 1.789 39.757 38.000 -0.054 0.000 1.240 78 I HN 0.304 nan 8.210 nan 0.000 0.423 79 F N 7.039 126.967 119.950 -0.036 0.000 2.422 79 F HA 0.482 5.004 4.527 -0.009 0.000 0.333 79 F C -0.097 175.727 175.800 0.041 0.000 1.095 79 F CA -0.376 57.628 58.000 0.007 0.000 1.038 79 F CB 1.180 40.208 39.000 0.046 0.000 1.156 79 F HN 0.429 nan 8.300 nan 0.000 0.483 80 N N 6.682 124.782 118.700 -0.999 0.000 2.531 80 N HA 0.002 4.736 4.740 -0.009 0.000 0.268 80 N C 0.580 175.541 175.510 -0.915 0.000 1.023 80 N CA -0.467 52.177 53.050 -0.677 0.000 0.896 80 N CB 0.543 38.833 38.487 -0.328 0.000 1.233 80 N HN 1.032 nan 8.380 nan 0.000 0.512 81 W N 4.037 124.879 121.300 -0.763 0.000 2.338 81 W HA -0.277 4.379 4.660 -0.007 0.000 0.304 81 W C 1.619 178.037 176.519 -0.168 0.000 1.212 81 W CA 2.647 59.800 57.345 -0.321 0.000 1.264 81 W CB -0.091 29.414 29.460 0.075 0.000 1.142 81 W HN 0.723 nan 8.180 nan 0.000 0.512 82 E N 0.759 120.958 120.200 -0.002 0.000 2.130 82 E HA -0.288 4.057 4.350 -0.009 0.000 0.196 82 E C 2.000 178.508 176.600 -0.153 0.000 0.998 82 E CA 3.182 59.556 56.400 -0.044 0.000 0.806 82 E CB -1.280 28.440 29.700 0.034 0.000 0.738 82 E HN 0.469 nan 8.360 nan 0.000 0.459 83 K N 0.054 120.334 120.400 -0.199 0.000 2.097 83 K HA 0.253 4.568 4.320 -0.009 0.000 0.205 83 K C 2.331 178.817 176.600 -0.191 0.000 1.050 83 K CA 1.382 57.563 56.287 -0.176 0.000 0.938 83 K CB -0.864 31.527 32.500 -0.181 0.000 0.718 83 K HN 0.398 nan 8.250 nan 0.000 0.442 84 L N 0.806 121.859 121.223 -0.284 0.000 2.012 84 L HA -0.099 4.235 4.340 -0.009 0.000 0.210 84 L C 2.462 179.169 176.870 -0.272 0.000 1.073 84 L CA 1.730 56.401 54.840 -0.281 0.000 0.748 84 L CB -0.456 41.371 42.059 -0.386 0.000 0.891 84 L HN 0.184 nan 8.230 nan 0.000 0.431 85 V N 0.194 119.879 119.914 -0.381 0.000 2.332 85 V HA -0.313 3.801 4.120 -0.009 0.000 0.248 85 V C 2.815 178.873 176.094 -0.060 0.000 1.055 85 V CA 1.715 63.902 62.300 -0.190 0.000 1.038 85 V CB -1.500 30.191 31.823 -0.219 0.000 0.651 85 V HN 0.627 nan 8.190 nan 0.000 0.450 86 A N -0.082 122.692 122.820 -0.077 0.000 1.902 86 A HA -0.082 4.233 4.320 -0.009 0.000 0.217 86 A C 2.420 179.987 177.584 -0.028 0.000 1.181 86 A CA 2.002 54.017 52.037 -0.038 0.000 0.623 86 A CB -0.741 18.235 19.000 -0.041 0.000 0.818 86 A HN 0.574 nan 8.150 nan 0.000 0.443 87 A N -0.229 122.568 122.820 -0.039 0.000 1.933 87 A HA -0.149 4.165 4.320 -0.009 0.000 0.218 87 A C 2.172 179.762 177.584 0.010 0.000 1.175 87 A CA 1.930 53.956 52.037 -0.018 0.000 0.628 87 A CB -0.388 18.599 19.000 -0.021 0.000 0.814 87 A HN 0.411 nan 8.150 nan 0.000 0.444 88 K N 0.117 120.537 120.400 0.034 0.000 2.057 88 K HA -0.157 4.158 4.320 -0.009 0.000 0.206 88 K C 1.487 178.091 176.600 0.006 0.000 1.050 88 K CA 1.619 57.940 56.287 0.057 0.000 0.935 88 K CB -0.455 32.144 32.500 0.164 0.000 0.715 88 K HN 0.397 nan 8.250 nan 0.000 0.439 89 N N 1.613 120.318 118.700 0.008 0.000 2.166 89 N HA -0.159 4.576 4.740 -0.009 0.000 0.186 89 N C 1.753 177.258 175.510 -0.009 0.000 1.019 89 N CA 0.987 54.037 53.050 -0.001 0.000 0.856 89 N CB -0.130 38.363 38.487 0.011 0.000 0.993 89 N HN 0.339 nan 8.380 nan 0.000 0.426 90 K N 0.948 121.343 120.400 -0.007 0.000 2.025 90 K HA -0.164 4.151 4.320 -0.009 0.000 0.207 90 K C 1.798 178.393 176.600 -0.009 0.000 1.049 90 K CA 1.289 57.571 56.287 -0.009 0.000 0.933 90 K CB 0.045 32.539 32.500 -0.011 0.000 0.714 90 K HN -0.050 nan 8.250 nan 0.000 0.438 91 E N 1.450 121.647 120.200 -0.005 0.000 2.072 91 E HA -0.154 4.190 4.350 -0.009 0.000 0.190 91 E C 1.927 178.523 176.600 -0.006 0.000 0.982 91 E CA 1.551 57.949 56.400 -0.002 0.000 0.803 91 E CB -0.350 29.355 29.700 0.008 0.000 0.755 91 E HN 0.538 nan 8.360 nan 0.000 0.453 92 I N -1.445 119.112 120.570 -0.021 0.000 2.286 92 I HA -0.173 3.992 4.170 -0.009 0.000 0.248 92 I C 2.385 178.490 176.117 -0.019 0.000 1.115 92 I CA 1.618 62.900 61.300 -0.030 0.000 1.392 92 I CB -0.569 37.390 38.000 -0.069 0.000 1.065 92 I HN 0.049 nan 8.210 nan 0.000 0.418 93 S N 1.198 116.885 115.700 -0.021 0.000 2.368 93 S HA -0.220 4.244 4.470 -0.009 0.000 0.225 93 S C 2.314 176.908 174.600 -0.009 0.000 1.030 93 S CA 1.535 59.722 58.200 -0.021 0.000 0.999 93 S CB -0.481 62.706 63.200 -0.021 0.000 0.844 93 S HN 0.558 nan 8.310 nan 0.000 0.459 94 R N 0.146 120.642 120.500 -0.007 0.000 2.083 94 R HA -0.030 4.304 4.340 -0.009 0.000 0.237 94 R C 2.292 178.595 176.300 0.004 0.000 1.137 94 R CA 1.666 57.761 56.100 -0.007 0.000 0.951 94 R CB -0.362 29.932 30.300 -0.010 0.000 0.851 94 R HN 0.434 nan 8.270 nan 0.000 0.434 95 L N 0.137 121.379 121.223 0.031 0.000 2.072 95 L HA -0.115 4.219 4.340 -0.009 0.000 0.205 95 L C 2.595 179.576 176.870 0.185 0.000 1.079 95 L CA 1.310 56.203 54.840 0.088 0.000 0.752 95 L CB -0.530 41.611 42.059 0.137 0.000 0.906 95 L HN 0.362 nan 8.230 nan 0.000 0.436 96 E N 0.448 120.722 120.200 0.123 0.000 2.086 96 E HA -0.249 4.095 4.350 -0.009 0.000 0.200 96 E C 2.099 178.748 176.600 0.081 0.000 1.012 96 E CA 1.536 57.994 56.400 0.097 0.000 0.812 96 E CB -0.197 29.504 29.700 0.001 0.000 0.743 96 E HN 0.485 nan 8.360 nan 0.000 0.453 97 G N 0.719 109.536 108.800 0.030 0.000 2.422 97 G HA2 -0.197 3.758 3.960 -0.009 0.000 0.218 97 G HA3 -0.197 3.758 3.960 -0.009 0.000 0.218 97 G C 1.571 176.464 174.900 -0.011 0.000 1.140 97 G CA 0.532 45.633 45.100 0.002 0.000 0.775 97 G HN 0.203 nan 8.290 nan 0.000 0.545 98 L N -1.095 120.108 121.223 -0.033 0.000 2.093 98 L HA -0.011 4.324 4.340 -0.009 0.000 0.208 98 L C 2.613 179.395 176.870 -0.148 0.000 1.085 98 L CA 0.742 55.511 54.840 -0.117 0.000 0.755 98 L CB -0.376 41.567 42.059 -0.193 0.000 0.904 98 L HN 0.160 nan 8.230 nan 0.000 0.435 99 Y N -0.275 120.005 120.300 -0.034 0.000 2.242 99 Y HA -0.215 4.330 4.550 -0.009 0.000 0.291 99 Y C 2.846 178.720 175.900 -0.043 0.000 1.137 99 Y CA 1.299 59.379 58.100 -0.034 0.000 1.181 99 Y CB -0.343 38.099 38.460 -0.030 0.000 0.989 99 Y HN 0.060 nan 8.280 nan 0.000 0.527 100 R N 0.761 121.316 120.500 0.090 0.000 2.083 100 R HA -0.201 4.133 4.340 -0.009 0.000 0.237 100 R C 1.964 178.254 176.300 -0.016 0.000 1.137 100 R CA 1.993 58.102 56.100 0.017 0.000 0.951 100 R CB -0.248 30.049 30.300 -0.006 0.000 0.851 100 R HN 0.401 nan 8.270 nan 0.000 0.434 101 E N -0.818 119.365 120.200 -0.028 0.000 2.085 101 E HA -0.174 4.171 4.350 -0.009 0.000 0.194 101 E C 1.902 178.474 176.600 -0.046 0.000 0.994 101 E CA 1.228 57.601 56.400 -0.045 0.000 0.801 101 E CB -0.288 29.380 29.700 -0.055 0.000 0.743 101 E HN 0.618 nan 8.360 nan 0.000 0.453 102 G N 1.470 110.240 108.800 -0.049 0.000 2.476 102 G HA2 -0.272 3.683 3.960 -0.009 0.000 0.218 102 G HA3 -0.272 3.683 3.960 -0.009 0.000 0.218 102 G C 1.603 176.489 174.900 -0.024 0.000 1.164 102 G CA 0.758 45.833 45.100 -0.042 0.000 0.768 102 G HN 0.102 nan 8.290 nan 0.000 0.560 103 L N -0.159 121.058 121.223 -0.011 0.000 2.012 103 L HA -0.177 4.157 4.340 -0.009 0.000 0.210 103 L C 3.209 180.049 176.870 -0.049 0.000 1.073 103 L CA 1.572 56.395 54.840 -0.028 0.000 0.748 103 L CB -0.510 41.530 42.059 -0.033 0.000 0.891 103 L HN 0.296 nan 8.230 nan 0.000 0.431 104 Q N -0.439 119.328 119.800 -0.055 0.000 2.119 104 Q HA -0.170 4.164 4.340 -0.009 0.000 0.201 104 Q C 2.021 177.991 176.000 -0.050 0.000 0.972 104 Q CA 1.298 57.062 55.803 -0.064 0.000 0.847 104 Q CB -0.159 28.540 28.738 -0.066 0.000 0.903 104 Q HN 0.473 nan 8.270 nan 0.000 0.433 105 N N 0.157 118.830 118.700 -0.044 0.000 2.223 105 N HA -0.084 4.651 4.740 -0.009 0.000 0.185 105 N C 1.212 176.700 175.510 -0.036 0.000 1.016 105 N CA 1.095 54.121 53.050 -0.039 0.000 0.863 105 N CB -0.104 38.359 38.487 -0.040 0.000 0.983 105 N HN 0.038 nan 8.380 nan 0.000 0.429 106 S N 0.601 116.279 115.700 -0.036 0.000 2.631 106 S HA 0.028 4.493 4.470 -0.009 0.000 0.217 106 S C 0.363 174.943 174.600 -0.033 0.000 0.958 106 S CA -0.308 57.870 58.200 -0.036 0.000 0.920 106 S CB -0.277 62.901 63.200 -0.037 0.000 0.776 106 S HN 0.334 nan 8.310 nan 0.000 0.517 107 N N 1.364 120.045 118.700 -0.032 0.000 2.727 107 N HA -0.158 4.576 4.740 -0.009 0.000 0.249 107 N C -0.729 174.775 175.510 -0.010 0.000 1.048 107 N CA 0.254 53.291 53.050 -0.021 0.000 0.714 107 N CB -1.754 36.731 38.487 -0.003 0.000 0.959 107 N HN 0.155 nan 8.380 nan 0.000 0.544 108 V N 1.370 121.260 119.914 -0.041 0.000 2.488 108 V HA 0.079 4.193 4.120 -0.009 0.000 0.277 108 V C 0.943 176.982 176.094 -0.092 0.000 1.046 108 V CA -0.389 61.875 62.300 -0.060 0.000 0.986 108 V CB 0.832 32.604 31.823 -0.085 0.000 0.989 108 V HN 0.409 nan 8.190 nan 0.000 0.475 109 H N 5.061 124.019 119.070 -0.185 0.000 2.819 109 H HA 0.432 4.983 4.556 -0.008 0.000 0.303 109 H C -0.255 174.800 175.328 -0.455 0.000 1.058 109 H CA -0.266 55.613 56.048 -0.281 0.000 1.471 109 H CB 0.475 30.101 29.762 -0.228 0.000 1.480 109 H HN 0.593 nan 8.280 nan 0.000 0.517 110 I N 6.202 126.516 120.570 -0.427 0.000 2.331 110 I HA 0.095 4.260 4.170 -0.009 0.000 0.292 110 I C -0.796 175.132 176.117 -0.316 0.000 0.998 110 I CA -0.534 60.591 61.300 -0.292 0.000 1.267 110 I CB 0.654 38.535 38.000 -0.199 0.000 1.386 110 I HN 0.596 nan 8.210 nan 0.000 0.476 111 Y N 3.949 124.268 120.300 0.032 0.000 2.331 111 Y HA 0.290 4.835 4.550 -0.008 0.000 0.338 111 Y C 0.334 176.256 175.900 0.037 0.000 0.976 111 Y CA -0.923 57.221 58.100 0.073 0.000 1.137 111 Y CB 1.143 39.663 38.460 0.099 0.000 1.172 111 Y HN 0.440 nan 8.280 nan 0.000 0.478 112 E N 2.684 122.991 120.200 0.178 0.000 1.932 112 E HA 0.394 4.738 4.350 -0.009 0.000 0.259 112 E C -0.903 175.775 176.600 0.131 0.000 1.099 112 E CA -0.031 56.437 56.400 0.113 0.000 0.970 112 E CB 0.099 29.838 29.700 0.065 0.000 1.143 112 E HN 0.466 nan 8.360 nan 0.000 0.441 113 S N 2.882 118.663 115.700 0.136 0.000 2.597 113 S HA 0.325 4.790 4.470 -0.009 0.000 0.274 113 S C -1.220 173.440 174.600 0.099 0.000 1.132 113 S CA -1.019 57.246 58.200 0.110 0.000 0.835 113 S CB 0.611 63.874 63.200 0.105 0.000 1.092 113 S HN 0.513 nan 8.310 nan 0.000 0.457 114 R N 1.694 122.237 120.500 0.072 0.000 2.570 114 R HA 0.533 4.868 4.340 -0.009 0.000 0.277 114 R C -0.152 176.167 176.300 0.031 0.000 1.039 114 R CA 0.506 56.638 56.100 0.055 0.000 1.065 114 R CB 0.243 30.567 30.300 0.039 0.000 0.964 114 R HN 0.686 nan 8.270 nan 0.000 0.428 115 A N 4.084 126.916 122.820 0.020 0.000 2.317 115 A HA 0.574 4.889 4.320 -0.009 0.000 0.327 115 A C -1.079 176.434 177.584 -0.119 0.000 1.178 115 A CA -0.683 51.313 52.037 -0.068 0.000 0.817 115 A CB 1.670 20.645 19.000 -0.042 0.000 1.189 115 A HN 0.495 nan 8.150 nan 0.000 0.489 116 V N 2.038 121.852 119.914 -0.167 0.000 2.638 116 V HA 0.378 4.492 4.120 -0.009 0.000 0.306 116 V C -0.815 175.191 176.094 -0.146 0.000 1.052 116 V CA -0.516 61.730 62.300 -0.090 0.000 0.885 116 V CB 1.466 33.277 31.823 -0.021 0.000 0.999 116 V HN 0.774 nan 8.190 nan 0.000 0.424 117 F N 2.640 122.547 119.950 -0.071 0.000 2.538 117 F HA 0.223 4.745 4.527 -0.008 0.000 0.371 117 F C 1.196 176.967 175.800 -0.049 0.000 1.087 117 F CA 0.524 58.481 58.000 -0.072 0.000 1.250 117 F CB 1.104 40.070 39.000 -0.057 0.000 1.110 117 F HN 0.239 nan 8.300 nan 0.000 0.570 118 V N 0.987 120.981 119.914 0.135 0.000 2.922 118 V HA 0.045 4.160 4.120 -0.009 0.000 0.242 118 V C -0.149 176.009 176.094 0.107 0.000 1.094 118 V CA 1.154 63.506 62.300 0.087 0.000 1.106 118 V CB 0.137 31.982 31.823 0.037 0.000 0.799 118 V HN 0.903 nan 8.190 nan 0.000 0.474 119 D N -1.857 118.634 120.400 0.152 0.000 2.825 119 D HA 0.086 4.720 4.640 -0.009 0.000 0.327 119 D C 0.718 177.141 176.300 0.205 0.000 1.277 119 D CA 0.065 54.150 54.000 0.141 0.000 0.950 119 D CB 0.353 41.225 40.800 0.119 0.000 1.438 119 D HN 0.176 nan 8.370 nan 0.000 0.526 120 E N -1.284 118.998 120.200 0.136 0.000 2.333 120 E HA -0.210 4.134 4.350 -0.009 0.000 0.198 120 E C 0.549 177.240 176.600 0.150 0.000 1.007 120 E CA 1.116 57.574 56.400 0.096 0.000 0.845 120 E CB -0.306 29.421 29.700 0.044 0.000 0.766 120 E HN 0.427 nan 8.360 nan 0.000 0.507 121 H N -0.201 119.034 119.070 0.276 0.000 2.784 121 H HA 0.282 4.833 4.556 -0.009 0.000 0.273 121 H C -0.389 175.037 175.328 0.163 0.000 1.112 121 H CA 0.243 56.418 56.048 0.212 0.000 1.162 121 H CB 1.180 31.051 29.762 0.181 0.000 1.586 121 H HN 0.026 nan 8.280 nan 0.000 0.548 122 T N 2.688 117.369 114.554 0.213 0.000 2.879 122 T HA 0.383 4.727 4.350 -0.009 0.000 0.290 122 T C -0.469 174.183 174.700 -0.081 0.000 0.993 122 T CA -0.663 61.480 62.100 0.073 0.000 0.975 122 T CB 2.176 71.103 68.868 0.100 0.000 0.981 122 T HN -0.078 nan 8.240 nan 0.000 0.439 123 L N 2.360 123.415 121.223 -0.280 0.000 2.334 123 L HA 0.626 4.960 4.340 -0.009 0.000 0.273 123 L C 0.327 177.022 176.870 -0.291 0.000 1.013 123 L CA -0.787 53.787 54.840 -0.444 0.000 0.816 123 L CB 1.573 43.091 42.059 -0.902 0.000 1.278 123 L HN 0.767 nan 8.230 nan 0.000 0.431 124 E N 1.990 122.057 120.200 -0.221 0.000 2.176 124 E HA 0.458 4.802 4.350 -0.009 0.000 0.267 124 E C -1.244 175.271 176.600 -0.143 0.000 0.893 124 E CA -0.646 55.668 56.400 -0.144 0.000 0.761 124 E CB 1.447 31.103 29.700 -0.074 0.000 1.133 124 E HN 0.485 nan 8.360 nan 0.000 0.409 125 L N 4.293 125.437 121.223 -0.132 0.000 2.315 125 L HA 0.135 4.470 4.340 -0.009 0.000 0.283 125 L C 1.265 178.115 176.870 -0.032 0.000 1.089 125 L CA -0.292 54.499 54.840 -0.083 0.000 0.833 125 L CB 1.120 43.118 42.059 -0.103 0.000 1.170 125 L HN 0.688 nan 8.230 nan 0.000 0.442 126 S N 2.011 117.705 115.700 -0.011 0.000 2.383 126 S HA -0.145 4.319 4.470 -0.009 0.000 0.229 126 S C 1.867 176.479 174.600 0.019 0.000 1.030 126 S CA 0.958 59.161 58.200 0.005 0.000 1.002 126 S CB 0.001 63.209 63.200 0.014 0.000 0.829 126 S HN 0.557 nan 8.310 nan 0.000 0.467 127 V N 1.857 121.791 119.914 0.033 0.000 2.358 127 V HA -0.135 3.980 4.120 -0.009 0.000 0.246 127 V C 2.649 178.767 176.094 0.040 0.000 1.047 127 V CA 2.038 64.364 62.300 0.044 0.000 1.035 127 V CB -1.053 30.808 31.823 0.063 0.000 0.658 127 V HN 0.781 nan 8.190 nan 0.000 0.452 128 T N -4.036 110.541 114.554 0.038 0.000 2.990 128 T HA 0.348 4.693 4.350 -0.009 0.000 0.250 128 T C 1.602 176.314 174.700 0.021 0.000 1.041 128 T CA 0.933 63.055 62.100 0.037 0.000 1.010 128 T CB 0.877 69.779 68.868 0.056 0.000 1.003 128 T HN 0.894 nan 8.240 nan 0.000 0.499 129 G N 1.598 110.402 108.800 0.006 0.000 2.184 129 G HA2 -0.306 3.648 3.960 -0.009 0.000 0.264 129 G HA3 -0.306 3.648 3.960 -0.009 0.000 0.264 129 G C -0.114 174.778 174.900 -0.013 0.000 0.975 129 G CA 0.381 45.479 45.100 -0.003 0.000 0.642 129 G HN 0.876 nan 8.290 nan 0.000 0.536 130 E N 0.631 120.821 120.200 -0.017 0.000 2.414 130 E HA 0.354 4.699 4.350 -0.009 0.000 0.263 130 E C 0.643 177.206 176.600 -0.062 0.000 1.000 130 E CA -0.255 56.130 56.400 -0.027 0.000 0.914 130 E CB 0.278 29.965 29.700 -0.022 0.000 0.948 130 E HN 0.461 nan 8.360 nan 0.000 0.444 131 R N 4.087 124.563 120.500 -0.040 0.000 2.460 131 R HA 0.450 4.785 4.340 -0.009 0.000 0.303 131 R C -0.542 175.739 176.300 -0.031 0.000 0.968 131 R CA -0.809 55.260 56.100 -0.052 0.000 0.889 131 R CB 1.136 31.424 30.300 -0.021 0.000 1.123 131 R HN 0.471 nan 8.270 nan 0.000 0.455 132 I N 2.004 122.540 120.570 -0.058 0.000 2.499 132 I HA 0.174 4.339 4.170 -0.009 0.000 0.288 132 I C 0.292 176.452 176.117 0.072 0.000 1.048 132 I CA -0.538 60.794 61.300 0.052 0.000 1.062 132 I CB 1.800 39.854 38.000 0.090 0.000 1.238 132 I HN 0.672 nan 8.210 nan 0.000 0.426 133 S N 4.759 120.577 115.700 0.196 0.000 2.617 133 S HA 0.934 5.399 4.470 -0.009 0.000 0.283 133 S C -0.354 174.480 174.600 0.390 0.000 1.189 133 S CA -0.546 57.824 58.200 0.283 0.000 1.036 133 S CB 2.451 65.855 63.200 0.340 0.000 1.014 133 S HN 0.862 nan 8.310 nan 0.000 0.522 134 A N 1.007 124.029 122.820 0.337 0.000 2.488 134 A HA 0.564 4.878 4.320 -0.009 0.000 0.298 134 A C 0.423 177.931 177.584 -0.127 0.000 1.044 134 A CA -0.604 51.594 52.037 0.267 0.000 0.693 134 A CB 1.221 20.440 19.000 0.366 0.000 1.272 134 A HN 0.980 nan 8.150 nan 0.000 0.402 135 E N 1.158 121.152 120.200 -0.344 0.000 2.047 135 E HA -0.077 4.267 4.350 -0.009 0.000 0.191 135 E C 0.123 176.733 176.600 0.017 0.000 0.987 135 E CA 1.182 57.201 56.400 -0.635 0.000 0.799 135 E CB 0.041 29.604 29.700 -0.229 0.000 0.752 135 E HN 0.608 nan 8.360 nan 0.000 0.449 136 K N 0.131 120.689 120.400 0.264 0.000 2.318 136 K HA 0.537 4.852 4.320 -0.009 0.000 0.249 136 K C -0.901 175.981 176.600 0.469 0.000 0.942 136 K CA -0.587 55.991 56.287 0.485 0.000 0.808 136 K CB 2.414 35.205 32.500 0.485 0.000 1.189 136 K HN -0.007 nan 8.250 nan 0.000 0.428 137 I N 2.534 123.398 120.570 0.489 0.000 2.582 137 I HA 0.289 4.453 4.170 -0.009 0.000 0.292 137 I C -1.434 174.879 176.117 0.327 0.000 1.066 137 I CA -1.136 60.390 61.300 0.377 0.000 1.053 137 I CB 1.964 40.160 38.000 0.327 0.000 1.241 137 I HN 0.318 nan 8.210 nan 0.000 0.421 138 L N 7.480 128.818 121.223 0.192 0.000 2.305 138 L HA 0.590 4.925 4.340 -0.009 0.000 0.284 138 L C -0.868 176.031 176.870 0.047 0.000 1.013 138 L CA -0.082 54.752 54.840 -0.010 0.000 0.819 138 L CB 1.209 43.080 42.059 -0.313 0.000 1.227 138 L HN 0.392 nan 8.230 nan 0.000 0.417 139 I N 5.704 126.311 120.570 0.062 0.000 2.312 139 I HA 0.492 4.657 4.170 -0.009 0.000 0.291 139 I C 0.481 176.613 176.117 0.024 0.000 1.031 139 I CA 0.101 61.451 61.300 0.083 0.000 1.293 139 I CB 1.359 39.429 38.000 0.117 0.000 1.403 139 I HN 0.827 nan 8.210 nan 0.000 0.484 140 A N 3.615 126.450 122.820 0.025 0.000 3.045 140 A HA 0.245 4.560 4.320 -0.009 0.000 0.244 140 A C 0.845 178.442 177.584 0.020 0.000 0.917 140 A CA -0.322 51.720 52.037 0.009 0.000 1.075 140 A CB -0.351 18.644 19.000 -0.007 0.000 1.202 140 A HN 0.718 nan 8.150 nan 0.000 0.486 141 T N -3.169 111.402 114.554 0.029 0.000 3.129 141 T HA 0.456 4.800 4.350 -0.009 0.000 0.251 141 T C 1.294 176.010 174.700 0.026 0.000 1.117 141 T CA 0.971 63.092 62.100 0.034 0.000 1.034 141 T CB -0.117 68.779 68.868 0.045 0.000 0.968 141 T HN 2.042 nan 8.240 nan 0.000 0.526 142 G N 1.334 110.143 108.800 0.015 0.000 2.593 142 G HA2 0.246 4.200 3.960 -0.009 0.000 0.237 142 G HA3 0.246 4.200 3.960 -0.009 0.000 0.237 142 G C -0.110 174.796 174.900 0.010 0.000 1.312 142 G CA -0.310 44.798 45.100 0.014 0.000 0.896 142 G HN 1.261 nan 8.290 nan 0.000 0.574 143 A N -0.542 122.289 122.820 0.019 0.000 2.437 143 A HA 1.042 5.357 4.320 -0.009 0.000 0.288 143 A C -0.057 177.539 177.584 0.020 0.000 1.201 143 A CA 0.548 52.596 52.037 0.019 0.000 0.795 143 A CB 1.723 20.738 19.000 0.025 0.000 1.359 143 A HN 1.882 nan 8.150 nan 0.000 0.435 144 K N -0.234 120.176 120.400 0.016 0.000 2.556 144 K HA 0.601 4.915 4.320 -0.009 0.000 0.274 144 K C -1.074 175.528 176.600 0.004 0.000 0.966 144 K CA -0.906 55.385 56.287 0.006 0.000 0.865 144 K CB 0.814 33.313 32.500 -0.002 0.000 1.444 144 K HN 0.357 nan 8.250 nan 0.000 0.433 145 I N 2.228 122.793 120.570 -0.009 0.000 2.815 145 I HA -0.053 4.112 4.170 -0.009 0.000 0.291 145 I C 1.048 177.159 176.117 -0.010 0.000 1.209 145 I CA -0.433 60.858 61.300 -0.015 0.000 1.431 145 I CB -0.182 37.798 38.000 -0.033 0.000 1.351 145 I HN 0.588 nan 8.210 nan 0.000 0.585 146 V N 2.498 122.409 119.914 -0.005 0.000 2.872 146 V HA 0.245 4.360 4.120 -0.009 0.000 0.307 146 V C 1.607 177.694 176.094 -0.011 0.000 1.072 146 V CA 0.157 62.456 62.300 -0.001 0.000 1.148 146 V CB -0.475 31.351 31.823 0.005 0.000 0.954 146 V HN 1.010 nan 8.190 nan 0.000 0.490 147 S N 2.191 117.886 115.700 -0.008 0.000 2.419 147 S HA -0.126 4.338 4.470 -0.009 0.000 0.235 147 S C 1.037 175.626 174.600 -0.019 0.000 1.019 147 S CA 1.248 59.440 58.200 -0.014 0.000 0.982 147 S CB -0.765 62.429 63.200 -0.009 0.000 0.789 147 S HN 1.064 nan 8.310 nan 0.000 0.490 152 K N 2.681 123.069 120.400 -0.020 0.000 2.382 152 K HA 0.752 5.067 4.320 -0.009 0.000 0.275 152 K C 1.773 178.359 176.600 -0.023 0.000 1.009 152 K CA 0.269 56.545 56.287 -0.018 0.000 0.970 152 K CB 0.604 33.097 32.500 -0.012 0.000 0.934 152 K HN 2.999 nan 8.250 nan 0.000 0.479 153 G N 0.495 109.280 108.800 -0.026 0.000 2.162 153 G HA2 -0.296 3.658 3.960 -0.009 0.000 0.260 153 G HA3 -0.296 3.658 3.960 -0.009 0.000 0.260 153 G C 1.372 176.233 174.900 -0.065 0.000 0.976 153 G CA 1.716 46.795 45.100 -0.035 0.000 0.655 153 G HN 1.969 nan 8.290 nan 0.000 0.533 154 S N -1.058 114.606 115.700 -0.059 0.000 2.419 154 S HA 0.078 4.543 4.470 -0.009 0.000 0.233 154 S C 1.801 176.348 174.600 -0.088 0.000 1.016 154 S CA 1.813 59.968 58.200 -0.075 0.000 0.974 154 S CB -0.718 62.448 63.200 -0.057 0.000 0.786 154 S HN 1.465 nan 8.310 nan 0.000 0.492 155 D N 1.244 121.600 120.400 -0.073 0.000 2.392 155 D HA 0.312 4.946 4.640 -0.009 0.000 0.228 155 D C 1.754 177.993 176.300 -0.101 0.000 1.003 155 D CA 0.894 54.851 54.000 -0.073 0.000 0.917 155 D CB -0.629 40.144 40.800 -0.046 0.000 0.890 155 D HN 0.593 nan 8.370 nan 0.000 0.532 156 L N -0.210 120.926 121.223 -0.146 0.000 2.567 156 L HA 0.184 4.519 4.340 -0.009 0.000 0.225 156 L C 0.481 177.116 176.870 -0.391 0.000 1.119 156 L CA -0.223 54.463 54.840 -0.257 0.000 0.871 156 L CB 0.355 42.243 42.059 -0.285 0.000 1.036 156 L HN 0.308 nan 8.230 nan 0.000 0.459 157 C N 0.205 119.343 119.300 -0.270 0.000 2.364 157 C HA 0.480 4.934 4.460 -0.009 0.000 0.356 157 C C 0.562 175.437 174.990 -0.192 0.000 1.201 157 C CA -1.238 57.623 59.018 -0.262 0.000 2.227 157 C CB 0.955 28.576 27.740 -0.198 0.000 2.387 157 C HN 0.097 nan 8.230 nan 0.000 0.546 158 L N 1.970 123.080 121.223 -0.188 0.000 2.439 158 L HA 0.567 4.902 4.340 -0.009 0.000 0.261 158 L C 0.951 177.727 176.870 -0.158 0.000 1.153 158 L CA 0.285 55.033 54.840 -0.153 0.000 0.808 158 L CB 0.833 42.799 42.059 -0.156 0.000 1.126 158 L HN 0.930 nan 8.230 nan 0.000 0.460 159 T N -3.483 110.981 114.554 -0.149 0.000 2.883 159 T HA 0.220 4.565 4.350 -0.009 0.000 0.284 159 T C 1.029 175.587 174.700 -0.237 0.000 1.041 159 T CA -0.064 61.934 62.100 -0.169 0.000 1.007 159 T CB 1.369 70.167 68.868 -0.117 0.000 1.220 159 T HN 0.611 nan 8.240 nan 0.000 0.552 160 S N 0.618 116.154 115.700 -0.274 0.000 2.440 160 S HA -0.167 4.297 4.470 -0.009 0.000 0.238 160 S C 1.516 176.028 174.600 -0.147 0.000 1.010 160 S CA 1.080 59.062 58.200 -0.362 0.000 0.972 160 S CB -0.923 62.151 63.200 -0.210 0.000 0.774 160 S HN 0.680 nan 8.310 nan 0.000 0.501 161 N N 1.823 120.488 118.700 -0.058 0.000 2.309 161 N HA -0.002 4.732 4.740 -0.009 0.000 0.182 161 N C 1.242 176.787 175.510 0.058 0.000 1.018 161 N CA 1.409 54.475 53.050 0.028 0.000 0.876 161 N CB -0.230 38.244 38.487 -0.022 0.000 0.972 161 N HN 0.628 nan 8.380 nan 0.000 0.434 162 E N -0.460 119.735 120.200 -0.009 0.000 2.473 162 E HA 0.153 4.497 4.350 -0.009 0.000 0.204 162 E C 1.338 177.966 176.600 0.046 0.000 0.994 162 E CA -0.249 56.173 56.400 0.038 0.000 0.945 162 E CB 0.128 29.830 29.700 0.003 0.000 0.990 162 E HN 0.072 nan 8.360 nan 0.000 0.493 163 I N 0.160 120.655 120.570 -0.125 0.000 2.454 163 I HA -0.175 3.989 4.170 -0.009 0.000 0.254 163 I C 0.957 177.145 176.117 0.118 0.000 1.156 163 I CA 1.172 62.380 61.300 -0.152 0.000 1.433 163 I CB -0.065 37.582 38.000 -0.590 0.000 1.082 163 I HN 0.017 nan 8.210 nan 0.000 0.432 164 F N 0.089 120.172 119.950 0.222 0.000 2.558 164 F HA -0.018 4.505 4.527 -0.008 0.000 0.298 164 F C 1.607 177.653 175.800 0.411 0.000 1.119 164 F CA 0.674 58.822 58.000 0.246 0.000 1.451 164 F CB -0.370 38.572 39.000 -0.097 0.000 1.091 164 F HN 0.095 nan 8.300 nan 0.000 0.563 165 D N 0.216 120.918 120.400 0.505 0.000 2.462 165 D HA 0.177 4.811 4.640 -0.009 0.000 0.221 165 D C 0.413 176.975 176.300 0.435 0.000 1.173 165 D CA 0.098 54.340 54.000 0.402 0.000 0.831 165 D CB 0.147 41.110 40.800 0.271 0.000 1.001 165 D HN 0.116 nan 8.370 nan 0.000 0.499 166 L N 1.179 122.751 121.223 0.583 0.000 2.543 166 L HA -0.000 4.334 4.340 -0.009 0.000 0.285 166 L C 2.139 179.306 176.870 0.495 0.000 1.236 166 L CA 0.203 55.301 54.840 0.429 0.000 0.871 166 L CB 0.053 42.274 42.059 0.270 0.000 1.121 166 L HN 0.080 nan 8.230 nan 0.000 0.501 167 E N 4.255 124.618 120.200 0.271 0.000 2.153 167 E HA -0.140 4.204 4.350 -0.009 0.000 0.194 167 E C 0.731 177.482 176.600 0.251 0.000 0.988 167 E CA 1.791 58.333 56.400 0.237 0.000 0.811 167 E CB -0.151 29.631 29.700 0.135 0.000 0.746 167 E HN 0.763 nan 8.360 nan 0.000 0.466 168 K N -2.158 118.308 120.400 0.109 0.000 2.555 168 K HA 0.598 4.913 4.320 -0.009 0.000 0.279 168 K C -1.096 175.243 176.600 -0.435 0.000 0.986 168 K CA -0.987 55.284 56.287 -0.027 0.000 0.880 168 K CB 1.241 33.747 32.500 0.009 0.000 1.474 168 K HN 0.098 nan 8.250 nan 0.000 0.433 169 L N 3.138 124.062 121.223 -0.498 0.000 2.462 169 L HA 0.276 4.611 4.340 -0.009 0.000 0.272 169 L C -2.145 174.566 176.870 -0.265 0.000 1.166 169 L CA -0.847 53.681 54.840 -0.520 0.000 0.880 169 L CB 0.136 42.108 42.059 -0.146 0.000 1.142 169 L HN 0.586 nan 8.230 nan 0.000 0.473 170 P HA 0.226 nan 4.420 nan 0.000 0.276 170 P C -0.134 177.091 177.300 -0.124 0.000 1.244 170 P CA -0.264 62.719 63.100 -0.195 0.000 0.801 170 P CB 0.747 32.291 31.700 -0.258 0.000 1.006 171 K N 0.696 121.044 120.400 -0.087 0.000 2.103 171 K HA 0.036 4.351 4.320 -0.009 0.000 0.204 171 K C 1.319 177.886 176.600 -0.054 0.000 1.052 171 K CA 1.646 57.901 56.287 -0.054 0.000 0.945 171 K CB -0.760 31.714 32.500 -0.044 0.000 0.722 171 K HN 0.821 nan 8.250 nan 0.000 0.443 172 S N -1.819 113.835 115.700 -0.077 0.000 2.579 172 S HA 0.752 5.216 4.470 -0.009 0.000 0.272 172 S C -0.882 173.647 174.600 -0.118 0.000 1.141 172 S CA -0.664 57.494 58.200 -0.071 0.000 0.843 172 S CB 1.499 64.673 63.200 -0.044 0.000 1.122 172 S HN 0.512 nan 8.310 nan 0.000 0.468 173 I N 1.257 121.755 120.570 -0.120 0.000 2.752 173 I HA 0.589 4.754 4.170 -0.009 0.000 0.295 173 I C -1.818 174.238 176.117 -0.101 0.000 1.219 173 I CA -0.913 60.283 61.300 -0.174 0.000 1.030 173 I CB 2.035 39.810 38.000 -0.376 0.000 1.259 173 I HN 0.651 nan 8.210 nan 0.000 0.423 174 V N 7.447 127.306 119.914 -0.091 0.000 2.398 174 V HA 0.476 4.590 4.120 -0.009 0.000 0.286 174 V C -0.197 175.855 176.094 -0.070 0.000 1.026 174 V CA -0.587 61.676 62.300 -0.062 0.000 0.868 174 V CB 1.594 33.390 31.823 -0.045 0.000 0.982 174 V HN 0.354 nan 8.190 nan 0.000 0.443 175 I N 5.596 126.143 120.570 -0.040 0.000 2.354 175 I HA 0.372 4.537 4.170 -0.009 0.000 0.292 175 I C -0.117 175.988 176.117 -0.020 0.000 0.989 175 I CA -0.579 60.706 61.300 -0.024 0.000 1.188 175 I CB 1.744 39.763 38.000 0.032 0.000 1.342 175 I HN 0.230 nan 8.210 nan 0.000 0.457 176 V N 5.457 125.354 119.914 -0.029 0.000 2.304 176 V HA 0.807 4.921 4.120 -0.009 0.000 0.269 176 V C 0.489 176.587 176.094 0.005 0.000 1.036 176 V CA -0.284 62.006 62.300 -0.017 0.000 0.840 176 V CB 0.573 32.375 31.823 -0.035 0.000 1.036 176 V HN 1.065 nan 8.190 nan 0.000 0.466 177 G N 3.086 111.915 108.800 0.048 0.000 2.462 177 G HA2 0.337 4.292 3.960 -0.009 0.000 0.424 177 G HA3 0.337 4.292 3.960 -0.009 0.000 0.424 177 G C -0.016 174.964 174.900 0.132 0.000 1.573 177 G CA -0.369 44.791 45.100 0.098 0.000 0.913 177 G HN 0.946 nan 8.290 nan 0.000 0.672 178 G N 0.200 109.165 108.800 0.274 0.000 3.805 178 G HA2 0.638 4.592 3.960 -0.009 0.000 0.290 178 G HA3 0.638 4.592 3.960 -0.009 0.000 0.290 178 G C 0.873 175.768 174.900 -0.009 0.000 1.077 178 G CA 0.956 46.088 45.100 0.053 0.000 0.852 178 G HN 1.196 nan 8.290 nan 0.000 0.531 179 G N -0.232 108.613 108.800 0.075 0.000 2.553 179 G HA2 0.310 4.264 3.960 -0.009 0.000 0.278 179 G HA3 0.310 4.264 3.960 -0.009 0.000 0.278 179 G C 0.906 175.833 174.900 0.045 0.000 1.349 179 G CA -0.100 45.051 45.100 0.086 0.000 1.037 179 G HN 0.371 nan 8.290 nan 0.000 0.508 180 Y N -1.219 119.088 120.300 0.011 0.000 2.224 180 Y HA -0.041 4.503 4.550 -0.010 0.000 0.289 180 Y C 2.323 178.250 175.900 0.045 0.000 1.146 180 Y CA 1.427 59.515 58.100 -0.020 0.000 1.182 180 Y CB -0.366 38.112 38.460 0.031 0.000 0.983 180 Y HN 0.196 nan 8.280 nan 0.000 0.524 181 I N 1.184 121.399 120.570 -0.592 0.000 2.252 181 I HA -0.154 4.011 4.170 -0.009 0.000 0.245 181 I C 2.809 178.961 176.117 0.058 0.000 1.102 181 I CA 1.346 62.459 61.300 -0.312 0.000 1.385 181 I CB -0.902 36.901 38.000 -0.330 0.000 1.064 181 I HN 0.482 nan 8.210 nan 0.000 0.414 182 G N 0.935 109.742 108.800 0.011 0.000 2.446 182 G HA2 -0.231 3.723 3.960 -0.009 0.000 0.217 182 G HA3 -0.231 3.723 3.960 -0.009 0.000 0.217 182 G C 1.760 176.713 174.900 0.089 0.000 1.168 182 G CA 1.333 46.479 45.100 0.077 0.000 0.771 182 G HN 0.388 nan 8.290 nan 0.000 0.551 183 V N -1.491 118.439 119.914 0.028 0.000 2.548 183 V HA 0.014 4.129 4.120 -0.009 0.000 0.249 183 V C 2.205 178.314 176.094 0.025 0.000 1.055 183 V CA 2.190 64.494 62.300 0.006 0.000 1.065 183 V CB -0.516 31.272 31.823 -0.057 0.000 0.681 183 V HN 0.436 nan 8.190 nan 0.000 0.462 184 E N 0.277 120.485 120.200 0.013 0.000 2.031 184 E HA -0.127 4.218 4.350 -0.009 0.000 0.193 184 E C 1.972 178.496 176.600 -0.126 0.000 0.994 184 E CA 1.887 58.252 56.400 -0.060 0.000 0.800 184 E CB -0.316 29.307 29.700 -0.129 0.000 0.752 184 E HN 0.695 nan 8.360 nan 0.000 0.447 185 F N 0.840 120.835 119.950 0.075 0.000 2.234 185 F HA -0.114 4.407 4.527 -0.010 0.000 0.299 185 F C 2.415 178.349 175.800 0.223 0.000 1.087 185 F CA 0.807 58.884 58.000 0.129 0.000 1.340 185 F CB -0.309 38.786 39.000 0.158 0.000 1.031 185 F HN 0.020 nan 8.300 nan 0.000 0.500 186 A N 0.458 123.453 122.820 0.293 0.000 1.883 186 A HA -0.218 4.097 4.320 -0.009 0.000 0.217 186 A C 2.122 179.832 177.584 0.209 0.000 1.186 186 A CA 2.039 54.215 52.037 0.230 0.000 0.624 186 A CB -0.777 18.290 19.000 0.110 0.000 0.822 186 A HN 0.359 nan 8.150 nan 0.000 0.444 187 N N -0.197 118.584 118.700 0.135 0.000 2.244 187 N HA -0.051 4.683 4.740 -0.009 0.000 0.183 187 N C 1.714 177.294 175.510 0.118 0.000 1.016 187 N CA 1.302 54.428 53.050 0.126 0.000 0.866 187 N CB -0.327 38.214 38.487 0.090 0.000 0.980 187 N HN 0.562 nan 8.380 nan 0.000 0.430 188 I N 0.288 120.891 120.570 0.055 0.000 2.142 188 I HA -0.258 3.907 4.170 -0.009 0.000 0.240 188 I C 1.768 177.859 176.117 -0.044 0.000 1.078 188 I CA 1.229 62.495 61.300 -0.055 0.000 1.343 188 I CB -0.243 37.639 38.000 -0.197 0.000 1.046 188 I HN -0.067 nan 8.210 nan 0.000 0.405 189 F N -0.054 119.993 119.950 0.162 0.000 2.146 189 F HA -0.222 4.300 4.527 -0.009 0.000 0.298 189 F C 2.659 178.498 175.800 0.065 0.000 1.096 189 F CA 1.912 59.980 58.000 0.113 0.000 1.275 189 F CB -1.030 38.037 39.000 0.111 0.000 1.008 189 F HN 0.125 nan 8.300 nan 0.000 0.480 190 H N -0.259 118.926 119.070 0.192 0.000 2.353 190 H HA -0.111 4.440 4.556 -0.009 0.000 0.298 190 H C 2.451 177.812 175.328 0.054 0.000 1.103 190 H CA 1.812 57.920 56.048 0.100 0.000 1.293 190 H CB -0.722 29.083 29.762 0.071 0.000 1.372 190 H HN 0.211 nan 8.280 nan 0.000 0.501 191 G N 0.135 108.959 108.800 0.039 0.000 2.432 191 G HA2 -0.186 3.769 3.960 -0.009 0.000 0.219 191 G HA3 -0.186 3.769 3.960 -0.009 0.000 0.219 191 G C 1.454 176.278 174.900 -0.127 0.000 1.135 191 G CA 0.845 45.916 45.100 -0.050 0.000 0.767 191 G HN 0.446 nan 8.290 nan 0.000 0.550 192 L N 0.349 121.496 121.223 -0.127 0.000 2.599 192 L HA 0.263 4.598 4.340 -0.009 0.000 0.230 192 L C 1.930 178.763 176.870 -0.062 0.000 1.141 192 L CA 0.448 55.180 54.840 -0.179 0.000 0.877 192 L CB 0.022 41.948 42.059 -0.222 0.000 1.009 192 L HN 0.386 nan 8.230 nan 0.000 0.447 193 G N -0.218 108.523 108.800 -0.100 0.000 2.144 193 G HA2 -0.223 3.732 3.960 -0.009 0.000 0.218 193 G HA3 -0.223 3.732 3.960 -0.009 0.000 0.218 193 G C 0.126 174.997 174.900 -0.048 0.000 0.988 193 G CA -0.138 44.905 45.100 -0.095 0.000 0.659 193 G HN 0.076 nan 8.290 nan 0.000 0.522 194 V N 0.925 120.841 119.914 0.003 0.000 2.498 194 V HA 0.662 4.776 4.120 -0.009 0.000 0.279 194 V C 1.057 177.179 176.094 0.046 0.000 1.048 194 V CA 0.145 62.464 62.300 0.032 0.000 0.967 194 V CB 1.087 32.957 31.823 0.078 0.000 0.988 194 V HN 0.813 nan 8.190 nan 0.000 0.473 195 K N 2.579 122.996 120.400 0.028 0.000 2.382 195 K HA 0.455 4.770 4.320 -0.009 0.000 0.286 195 K C 0.174 176.806 176.600 0.053 0.000 1.062 195 K CA -0.089 56.230 56.287 0.054 0.000 1.000 195 K CB -0.198 32.316 32.500 0.023 0.000 0.954 195 K HN 0.796 nan 8.250 nan 0.000 0.470 196 T N 2.207 116.824 114.554 0.106 0.000 2.807 196 T HA 0.548 4.892 4.350 -0.009 0.000 0.279 196 T C -0.362 174.358 174.700 0.034 0.000 0.993 196 T CA -0.402 61.747 62.100 0.082 0.000 0.970 196 T CB 1.497 70.463 68.868 0.164 0.000 0.950 196 T HN 0.557 nan 8.240 nan 0.000 0.441 197 T N 3.397 117.952 114.554 0.002 0.000 2.848 197 T HA 0.601 4.945 4.350 -0.009 0.000 0.285 197 T C -1.224 173.457 174.700 -0.032 0.000 0.995 197 T CA -0.609 61.476 62.100 -0.025 0.000 0.970 197 T CB 1.383 70.234 68.868 -0.029 0.000 0.976 197 T HN 0.365 nan 8.240 nan 0.000 0.441 198 L N 4.419 125.607 121.223 -0.058 0.000 2.356 198 L HA 0.662 4.996 4.340 -0.009 0.000 0.277 198 L C -1.508 175.309 176.870 -0.087 0.000 0.996 198 L CA -0.638 54.169 54.840 -0.056 0.000 0.822 198 L CB 0.917 42.940 42.059 -0.059 0.000 1.256 198 L HN 0.595 nan 8.230 nan 0.000 0.413 199 L N 4.957 126.153 121.223 -0.044 0.000 2.307 199 L HA 0.528 4.863 4.340 -0.009 0.000 0.284 199 L C -1.046 175.853 176.870 0.050 0.000 1.023 199 L CA -0.744 54.077 54.840 -0.032 0.000 0.810 199 L CB 1.487 43.532 42.059 -0.024 0.000 1.231 199 L HN 0.687 nan 8.230 nan 0.000 0.423 200 H N 1.384 120.419 119.070 -0.057 0.000 2.759 200 H HA 0.457 5.007 4.556 -0.009 0.000 0.354 200 H C 0.506 175.897 175.328 0.106 0.000 1.074 200 H CA -0.135 55.941 56.048 0.047 0.000 1.226 200 H CB 1.557 31.392 29.762 0.122 0.000 1.648 200 H HN 0.526 nan 8.280 nan 0.000 0.529 201 R N 2.945 123.181 120.500 -0.440 0.000 2.148 201 R HA 0.148 4.483 4.340 -0.009 0.000 0.227 201 R C 1.175 177.335 176.300 -0.234 0.000 1.103 201 R CA 1.363 57.298 56.100 -0.274 0.000 0.983 201 R CB -0.835 29.325 30.300 -0.234 0.000 0.874 201 R HN 0.701 nan 8.270 nan 0.000 0.451 202 G N -0.075 108.468 108.800 -0.429 0.000 2.857 202 G HA2 0.327 4.282 3.960 -0.009 0.000 0.217 202 G HA3 0.327 4.282 3.960 -0.009 0.000 0.217 202 G C 0.015 175.025 174.900 0.185 0.000 1.357 202 G CA 0.488 45.562 45.100 -0.043 0.000 1.033 202 G HN 0.374 nan 8.290 nan 0.000 0.571 203 D N -2.001 118.426 120.400 0.046 0.000 2.367 203 D HA 0.207 4.842 4.640 -0.009 0.000 0.207 203 D C 0.288 176.089 176.300 -0.833 0.000 1.034 203 D CA 0.019 53.864 54.000 -0.259 0.000 0.861 203 D CB 0.617 41.329 40.800 -0.147 0.000 0.943 203 D HN 0.173 nan 8.370 nan 0.000 0.515 204 L N 1.077 122.022 121.223 -0.463 0.000 2.592 204 L HA 0.341 4.676 4.340 -0.009 0.000 0.258 204 L C -0.807 175.947 176.870 -0.194 0.000 0.926 204 L CA -1.135 53.423 54.840 -0.469 0.000 0.885 204 L CB 1.806 43.727 42.059 -0.231 0.000 1.380 204 L HN 0.109 nan 8.230 nan 0.000 0.415 205 I N 2.141 122.640 120.570 -0.119 0.000 3.045 205 I HA 0.224 4.388 4.170 -0.009 0.000 0.288 205 I C 0.355 176.339 176.117 -0.222 0.000 1.238 205 I CA -0.410 60.697 61.300 -0.322 0.000 1.396 205 I CB 0.103 37.997 38.000 -0.177 0.000 1.355 205 I HN 0.739 nan 8.210 nan 0.000 0.601 206 L N 1.673 122.770 121.223 -0.209 0.000 3.533 206 L HA -0.186 4.148 4.340 -0.009 0.000 0.477 206 L C 0.750 177.678 176.870 0.097 0.000 1.306 206 L CA 0.280 55.033 54.840 -0.144 0.000 0.850 206 L CB -1.349 40.435 42.059 -0.459 0.000 1.654 206 L HN 0.831 nan 8.230 nan 0.000 0.863 207 R N 1.819 122.401 120.500 0.136 0.000 2.619 207 R HA -0.078 4.256 4.340 -0.009 0.000 0.268 207 R C 1.304 177.764 176.300 0.267 0.000 0.990 207 R CA 1.271 57.482 56.100 0.185 0.000 1.092 207 R CB 0.226 30.633 30.300 0.179 0.000 0.935 207 R HN 0.544 nan 8.270 nan 0.000 0.415 208 N N 0.668 119.481 118.700 0.189 0.000 2.948 208 N HA -0.240 4.494 4.740 -0.009 0.000 0.239 208 N C -0.930 174.605 175.510 0.043 0.000 0.954 208 N CA 1.463 54.575 53.050 0.104 0.000 0.941 208 N CB -1.285 37.229 38.487 0.045 0.000 1.101 208 N HN 0.338 nan 8.380 nan 0.000 0.579 209 F N 1.502 121.454 119.950 0.004 0.000 2.440 209 F HA 0.258 4.779 4.527 -0.009 0.000 0.328 209 F C 1.363 177.139 175.800 -0.040 0.000 1.070 209 F CA -0.800 57.192 58.000 -0.014 0.000 1.011 209 F CB 0.715 39.701 39.000 -0.023 0.000 1.226 209 F HN -0.191 nan 8.300 nan 0.000 0.491 210 D N 1.218 121.651 120.400 0.054 0.000 2.583 210 D HA -0.195 4.439 4.640 -0.009 0.000 0.232 210 D C 0.838 177.156 176.300 0.031 0.000 1.128 210 D CA 0.397 54.352 54.000 -0.075 0.000 0.859 210 D CB 0.475 41.018 40.800 -0.428 0.000 1.169 210 D HN 0.656 nan 8.370 nan 0.000 0.481 211 Y N 4.405 124.686 120.300 -0.032 0.000 2.193 211 Y HA -0.262 4.282 4.550 -0.009 0.000 0.285 211 Y C 1.631 177.489 175.900 -0.070 0.000 1.166 211 Y CA 1.957 60.039 58.100 -0.029 0.000 1.181 211 Y CB 0.085 38.535 38.460 -0.017 0.000 0.976 211 Y HN 0.443 nan 8.280 nan 0.000 0.520 212 D N 0.224 120.498 120.400 -0.211 0.000 2.144 212 D HA -0.178 4.457 4.640 -0.009 0.000 0.199 212 D C 2.284 178.261 176.300 -0.539 0.000 0.984 212 D CA 1.617 55.341 54.000 -0.459 0.000 0.834 212 D CB -0.289 40.269 40.800 -0.403 0.000 0.955 212 D HN 0.435 nan 8.370 nan 0.000 0.465 213 L N 0.510 121.560 121.223 -0.290 0.000 2.017 213 L HA -0.148 4.187 4.340 -0.009 0.000 0.208 213 L C 2.660 179.376 176.870 -0.256 0.000 1.073 213 L CA 1.149 55.873 54.840 -0.193 0.000 0.745 213 L CB -0.309 41.767 42.059 0.027 0.000 0.894 213 L HN -0.072 nan 8.230 nan 0.000 0.432 214 R N -0.358 119.985 120.500 -0.262 0.000 2.083 214 R HA -0.227 4.107 4.340 -0.009 0.000 0.237 214 R C 2.337 178.441 176.300 -0.326 0.000 1.137 214 R CA 1.675 57.616 56.100 -0.265 0.000 0.951 214 R CB -0.364 29.820 30.300 -0.192 0.000 0.851 214 R HN 0.253 nan 8.270 nan 0.000 0.434 215 Q N 0.897 120.376 119.800 -0.535 0.000 2.083 215 Q HA -0.015 4.319 4.340 -0.009 0.000 0.198 215 Q C 1.989 177.797 176.000 -0.320 0.000 0.969 215 Q CA 1.287 56.797 55.803 -0.488 0.000 0.838 215 Q CB -0.036 28.203 28.738 -0.833 0.000 0.900 215 Q HN 0.295 nan 8.270 nan 0.000 0.436 216 L N -0.188 120.819 121.223 -0.361 0.000 2.093 216 L HA -0.141 4.193 4.340 -0.009 0.000 0.208 216 L C 2.199 178.956 176.870 -0.187 0.000 1.085 216 L CA 0.607 55.284 54.840 -0.271 0.000 0.755 216 L CB -0.522 41.322 42.059 -0.360 0.000 0.904 216 L HN 0.308 nan 8.230 nan 0.000 0.435 217 L N 0.528 121.637 121.223 -0.190 0.000 2.017 217 L HA -0.219 4.116 4.340 -0.009 0.000 0.208 217 L C 2.155 178.956 176.870 -0.114 0.000 1.073 217 L CA 2.009 56.765 54.840 -0.139 0.000 0.745 217 L CB -0.800 41.167 42.059 -0.154 0.000 0.894 217 L HN 0.287 nan 8.230 nan 0.000 0.432 218 N N -0.626 118.004 118.700 -0.115 0.000 2.036 218 N HA -0.244 4.491 4.740 -0.009 0.000 0.195 218 N C 1.533 177.012 175.510 -0.052 0.000 1.037 218 N CA 1.991 55.008 53.050 -0.056 0.000 0.855 218 N CB -0.168 38.313 38.487 -0.009 0.000 1.033 218 N HN 0.406 nan 8.380 nan 0.000 0.423 219 D N -0.120 120.238 120.400 -0.070 0.000 2.117 219 D HA -0.098 4.536 4.640 -0.009 0.000 0.197 219 D C 1.878 178.146 176.300 -0.054 0.000 0.987 219 D CA 1.355 55.323 54.000 -0.053 0.000 0.829 219 D CB -0.701 40.063 40.800 -0.061 0.000 0.961 219 D HN 0.482 nan 8.370 nan 0.000 0.460 220 A N 0.527 123.307 122.820 -0.066 0.000 1.902 220 A HA -0.159 4.156 4.320 -0.009 0.000 0.217 220 A C 2.271 179.813 177.584 -0.069 0.000 1.181 220 A CA 1.347 53.350 52.037 -0.057 0.000 0.623 220 A CB -0.519 18.448 19.000 -0.054 0.000 0.818 220 A HN 0.144 nan 8.150 nan 0.000 0.443 221 M N -0.947 118.603 119.600 -0.083 0.000 2.099 221 M HA -0.120 4.355 4.480 -0.009 0.000 0.262 221 M C 2.140 178.358 176.300 -0.137 0.000 1.067 221 M CA 1.420 56.648 55.300 -0.120 0.000 1.124 221 M CB -0.422 32.114 32.600 -0.106 0.000 1.353 221 M HN 0.243 nan 8.290 nan 0.000 0.410 222 V N 0.470 120.330 119.914 -0.090 0.000 2.287 222 V HA -0.277 3.838 4.120 -0.009 0.000 0.248 222 V C 2.611 178.669 176.094 -0.060 0.000 1.053 222 V CA 2.080 64.338 62.300 -0.070 0.000 1.027 222 V CB -1.239 30.563 31.823 -0.035 0.000 0.646 222 V HN 0.540 nan 8.190 nan 0.000 0.447 223 A N 0.960 123.751 122.820 -0.048 0.000 1.933 223 A HA -0.242 4.073 4.320 -0.009 0.000 0.218 223 A C 2.192 179.760 177.584 -0.026 0.000 1.175 223 A CA 2.044 54.064 52.037 -0.028 0.000 0.628 223 A CB -0.446 18.542 19.000 -0.021 0.000 0.814 223 A HN 0.750 nan 8.150 nan 0.000 0.444 224 K N -1.652 118.714 120.400 -0.057 0.000 2.487 224 K HA 0.313 4.628 4.320 -0.009 0.000 0.192 224 K C 0.860 177.429 176.600 -0.052 0.000 1.027 224 K CA 0.800 57.068 56.287 -0.032 0.000 1.054 224 K CB -0.211 32.276 32.500 -0.021 0.000 0.824 224 K HN 0.863 nan 8.250 nan 0.000 0.510 225 G N 1.394 110.130 108.800 -0.107 0.000 2.143 225 G HA2 -0.145 3.809 3.960 -0.009 0.000 0.175 225 G HA3 -0.145 3.809 3.960 -0.009 0.000 0.175 225 G C -0.188 174.644 174.900 -0.113 0.000 1.004 225 G CA -0.374 44.704 45.100 -0.037 0.000 0.671 225 G HN 0.249 nan 8.290 nan 0.000 0.512 226 I N 2.117 122.526 120.570 -0.269 0.000 2.352 226 I HA 0.347 4.512 4.170 -0.009 0.000 0.290 226 I C 1.033 177.088 176.117 -0.103 0.000 1.036 226 I CA -0.235 60.953 61.300 -0.187 0.000 1.336 226 I CB 1.570 39.430 38.000 -0.234 0.000 1.407 226 I HN 0.182 nan 8.210 nan 0.000 0.497 227 S N 7.795 123.458 115.700 -0.063 0.000 2.481 227 S HA 0.445 4.909 4.470 -0.009 0.000 0.276 227 S C -0.404 174.132 174.600 -0.106 0.000 1.247 227 S CA -0.385 57.775 58.200 -0.066 0.000 1.053 227 S CB -0.021 63.155 63.200 -0.040 0.000 0.925 227 S HN 0.409 nan 8.310 nan 0.000 0.491 228 I N 6.066 126.545 120.570 -0.152 0.000 2.406 228 I HA 0.443 4.608 4.170 -0.009 0.000 0.290 228 I C -0.575 175.337 176.117 -0.343 0.000 0.999 228 I CA -0.629 60.499 61.300 -0.286 0.000 1.124 228 I CB 1.694 39.467 38.000 -0.379 0.000 1.289 228 I HN 0.528 nan 8.210 nan 0.000 0.441 229 I N 6.265 126.635 120.570 -0.333 0.000 2.389 229 I HA 0.349 4.514 4.170 -0.009 0.000 0.288 229 I C -0.784 175.184 176.117 -0.248 0.000 0.999 229 I CA -0.632 60.539 61.300 -0.214 0.000 1.129 229 I CB 1.103 39.048 38.000 -0.092 0.000 1.288 229 I HN 0.374 nan 8.210 nan 0.000 0.444 230 Y N 3.646 123.976 120.300 0.050 0.000 2.458 230 Y HA 0.257 4.801 4.550 -0.009 0.000 0.322 230 Y C 1.019 176.940 175.900 0.034 0.000 1.259 230 Y CA -0.707 57.436 58.100 0.072 0.000 1.302 230 Y CB 0.710 39.217 38.460 0.079 0.000 1.314 230 Y HN 0.518 nan 8.280 nan 0.000 0.509 231 E N -1.601 118.736 120.200 0.228 0.000 2.539 231 E HA -0.220 4.124 4.350 -0.009 0.000 0.253 231 E C -0.789 175.837 176.600 0.045 0.000 1.145 231 E CA 0.885 57.339 56.400 0.090 0.000 0.738 231 E CB -1.697 28.049 29.700 0.077 0.000 1.308 231 E HN 0.558 nan 8.360 nan 0.000 0.409 232 A N 0.832 123.672 122.820 0.033 0.000 2.256 232 A HA 0.530 4.844 4.320 -0.009 0.000 0.317 232 A C 0.207 177.782 177.584 -0.015 0.000 1.318 232 A CA -0.229 51.812 52.037 0.006 0.000 0.894 232 A CB 0.787 19.787 19.000 -0.001 0.000 1.165 232 A HN 0.017 nan 8.150 nan 0.000 0.525 233 T N 2.321 116.866 114.554 -0.015 0.000 2.779 233 T HA 0.397 4.741 4.350 -0.009 0.000 0.280 233 T C -0.017 174.672 174.700 -0.018 0.000 0.987 233 T CA -0.332 61.755 62.100 -0.022 0.000 0.966 233 T CB 1.271 70.126 68.868 -0.020 0.000 0.933 233 T HN 0.366 nan 8.240 nan 0.000 0.442 234 V N 3.578 123.479 119.914 -0.021 0.000 2.439 234 V HA 0.111 4.226 4.120 -0.009 0.000 0.271 234 V C 1.509 177.592 176.094 -0.018 0.000 1.040 234 V CA 0.199 62.487 62.300 -0.021 0.000 1.002 234 V CB 1.089 32.896 31.823 -0.027 0.000 1.000 234 V HN 1.078 nan 8.190 nan 0.000 0.477 235 S N 4.051 119.743 115.700 -0.014 0.000 2.348 235 S HA 0.020 4.484 4.470 -0.009 0.000 0.219 235 S C 0.621 175.213 174.600 -0.013 0.000 1.033 235 S CA 1.078 59.271 58.200 -0.012 0.000 0.974 235 S CB 0.142 63.337 63.200 -0.008 0.000 0.868 235 S HN 0.933 nan 8.310 nan 0.000 0.459 236 Q N -0.706 119.087 119.800 -0.012 0.000 2.522 236 Q HA 0.628 4.962 4.340 -0.009 0.000 0.285 236 Q C -1.940 174.054 176.000 -0.010 0.000 0.982 236 Q CA -1.071 54.725 55.803 -0.012 0.000 0.805 236 Q CB 1.846 30.581 28.738 -0.006 0.000 1.457 236 Q HN 0.071 nan 8.270 nan 0.000 0.394 237 V N 1.427 121.333 119.914 -0.012 0.000 2.487 237 V HA 0.400 4.515 4.120 -0.009 0.000 0.298 237 V C -0.811 175.302 176.094 0.031 0.000 1.028 237 V CA -0.561 61.738 62.300 -0.002 0.000 0.860 237 V CB 1.450 33.243 31.823 -0.049 0.000 0.991 237 V HN 0.709 nan 8.190 nan 0.000 0.427 238 Q N 1.879 121.720 119.800 0.069 0.000 2.337 238 Q HA 0.497 4.832 4.340 -0.009 0.000 0.266 238 Q C -0.306 175.780 176.000 0.144 0.000 1.023 238 Q CA -0.471 55.379 55.803 0.078 0.000 0.829 238 Q CB 2.292 31.055 28.738 0.041 0.000 1.306 238 Q HN 0.675 nan 8.270 nan 0.000 0.449 239 S N 2.133 117.915 115.700 0.137 0.000 2.411 239 S HA 0.193 4.658 4.470 -0.009 0.000 0.304 239 S C 0.033 174.627 174.600 -0.011 0.000 1.098 239 S CA -0.418 57.848 58.200 0.110 0.000 1.068 239 S CB -0.297 62.981 63.200 0.131 0.000 1.032 239 S HN 0.616 nan 8.310 nan 0.000 0.511 240 T N 1.450 115.964 114.554 -0.068 0.000 2.849 240 T HA 0.373 4.718 4.350 -0.009 0.000 0.276 240 T C 1.127 175.759 174.700 -0.113 0.000 0.971 240 T CA -0.528 61.529 62.100 -0.072 0.000 0.949 240 T CB 0.697 69.531 68.868 -0.057 0.000 1.093 240 T HN 0.607 nan 8.240 nan 0.000 0.545 241 E N 0.345 120.495 120.200 -0.085 0.000 2.085 241 E HA -0.193 4.152 4.350 -0.009 0.000 0.194 241 E C 1.534 178.066 176.600 -0.113 0.000 0.994 241 E CA 1.778 58.128 56.400 -0.084 0.000 0.801 241 E CB -0.172 29.493 29.700 -0.057 0.000 0.743 241 E HN 0.771 nan 8.360 nan 0.000 0.453 242 N N -1.679 116.950 118.700 -0.120 0.000 2.227 242 N HA 0.149 4.884 4.740 -0.009 0.000 0.196 242 N C -0.777 174.628 175.510 -0.176 0.000 1.142 242 N CA 0.178 53.152 53.050 -0.126 0.000 0.887 242 N CB 1.042 39.478 38.487 -0.085 0.000 1.022 242 N HN 0.230 nan 8.380 nan 0.000 0.500 243 c N -2.326 116.138 118.600 -0.228 0.000 3.295 243 c HA 0.456 5.020 4.570 -0.009 0.000 0.341 243 c C -1.668 172.217 174.090 -0.342 0.000 1.418 243 c CA -1.684 54.480 56.329 -0.275 0.000 1.240 243 c CB -0.009 42.426 42.510 -0.124 0.000 1.562 243 c HN 0.013 nan 8.230 nan 0.000 0.457 244 Y N 1.479 121.752 120.300 -0.045 0.000 2.350 244 Y HA 0.450 4.995 4.550 -0.009 0.000 0.340 244 Y C 0.598 176.474 175.900 -0.040 0.000 1.006 244 Y CA 0.055 58.129 58.100 -0.043 0.000 1.166 244 Y CB 0.478 38.907 38.460 -0.052 0.000 1.168 244 Y HN 0.682 nan 8.280 nan 0.000 0.502 245 N N 2.850 121.613 118.700 0.105 0.000 2.437 245 N HA 0.229 4.963 4.740 -0.009 0.000 0.243 245 N C -1.371 174.167 175.510 0.046 0.000 1.041 245 N CA -0.160 52.919 53.050 0.049 0.000 0.940 245 N CB 0.655 39.156 38.487 0.023 0.000 1.133 245 N HN 0.326 nan 8.380 nan 0.000 0.506 246 V N 4.199 124.131 119.914 0.029 0.000 2.385 246 V HA 0.240 4.355 4.120 -0.009 0.000 0.269 246 V C 0.074 176.169 176.094 0.002 0.000 1.043 246 V CA -0.668 61.637 62.300 0.009 0.000 0.906 246 V CB 1.025 32.846 31.823 -0.004 0.000 0.995 246 V HN 0.298 nan 8.190 nan 0.000 0.467 247 V N 7.064 126.978 119.914 -0.000 0.000 2.394 247 V HA 0.434 4.548 4.120 -0.009 0.000 0.282 247 V C 0.185 176.275 176.094 -0.006 0.000 1.031 247 V CA -0.449 61.849 62.300 -0.002 0.000 0.881 247 V CB 1.489 33.312 31.823 -0.000 0.000 0.982 247 V HN 0.610 nan 8.190 nan 0.000 0.451 248 L N 3.498 124.717 121.223 -0.006 0.000 2.416 248 L HA 0.356 4.691 4.340 -0.009 0.000 0.262 248 L C 1.928 178.795 176.870 -0.005 0.000 1.093 248 L CA -0.295 54.540 54.840 -0.007 0.000 0.801 248 L CB 1.695 43.750 42.059 -0.006 0.000 1.191 248 L HN 0.843 nan 8.230 nan 0.000 0.459 249 T N -2.456 112.094 114.554 -0.006 0.000 2.881 249 T HA -0.145 4.199 4.350 -0.009 0.000 0.270 249 T C 1.195 175.894 174.700 -0.001 0.000 1.068 249 T CA 1.282 63.380 62.100 -0.004 0.000 1.131 249 T CB -0.465 68.400 68.868 -0.005 0.000 0.871 249 T HN 0.724 nan 8.240 nan 0.000 0.479 250 N N 1.484 120.185 118.700 0.000 0.000 2.461 250 N HA 0.243 4.978 4.740 -0.009 0.000 0.188 250 N C 1.549 177.060 175.510 0.002 0.000 1.134 250 N CA 0.780 53.831 53.050 0.003 0.000 0.878 250 N CB -0.437 38.054 38.487 0.007 0.000 0.972 250 N HN 0.657 nan 8.380 nan 0.000 0.456 251 G N -2.415 106.385 108.800 0.000 0.000 2.258 251 G HA2 -0.285 3.669 3.960 -0.009 0.000 0.233 251 G HA3 -0.285 3.669 3.960 -0.009 0.000 0.233 251 G C 0.316 175.215 174.900 -0.001 0.000 1.006 251 G CA 0.380 45.480 45.100 -0.000 0.000 0.620 251 G HN 0.879 nan 8.290 nan 0.000 0.511 252 Q N 0.626 120.425 119.800 -0.000 0.000 2.349 252 Q HA 0.553 4.888 4.340 -0.009 0.000 0.287 252 Q C 0.681 176.680 176.000 -0.003 0.000 1.044 252 Q CA 1.326 57.128 55.803 -0.002 0.000 0.918 252 Q CB -0.128 28.609 28.738 -0.001 0.000 1.242 252 Q HN 1.965 nan 8.270 nan 0.000 0.405 253 T N -0.644 113.908 114.554 -0.004 0.000 2.885 253 T HA 0.794 5.138 4.350 -0.009 0.000 0.285 253 T C -0.368 174.329 174.700 -0.005 0.000 1.019 253 T CA -0.780 61.318 62.100 -0.003 0.000 1.010 253 T CB 0.962 69.829 68.868 -0.002 0.000 1.022 253 T HN 0.659 nan 8.240 nan 0.000 0.466 254 I N 1.416 121.983 120.570 -0.004 0.000 2.478 254 I HA 0.348 4.512 4.170 -0.009 0.000 0.287 254 I C -0.275 175.842 176.117 0.000 0.000 1.042 254 I CA -1.077 60.220 61.300 -0.006 0.000 1.067 254 I CB 1.109 39.102 38.000 -0.011 0.000 1.233 254 I HN 0.815 nan 8.210 nan 0.000 0.431 255 c N 6.028 124.626 118.600 -0.003 0.000 2.307 255 c HA 0.893 5.458 4.570 -0.009 0.000 0.340 255 c C 0.435 174.521 174.090 -0.006 0.000 1.275 255 c CA 0.141 56.469 56.329 -0.002 0.000 1.811 255 c CB 0.013 42.513 42.510 -0.017 0.000 2.372 255 c HN 0.945 nan 8.230 nan 0.000 0.531 256 A N 4.616 127.443 122.820 0.011 0.000 2.572 256 A HA 0.532 4.847 4.320 -0.009 0.000 0.295 256 A C 0.395 177.992 177.584 0.023 0.000 1.072 256 A CA -0.300 51.737 52.037 0.001 0.000 0.691 256 A CB 0.907 19.902 19.000 -0.009 0.000 1.291 256 A HN 0.726 nan 8.150 nan 0.000 0.404 257 D N 0.412 120.802 120.400 -0.018 0.000 2.178 257 D HA -0.029 4.605 4.640 -0.009 0.000 0.201 257 D C 0.326 176.697 176.300 0.117 0.000 0.980 257 D CA 1.434 55.422 54.000 -0.021 0.000 0.842 257 D CB 0.193 40.954 40.800 -0.065 0.000 0.948 257 D HN 0.344 nan 8.370 nan 0.000 0.472 258 R N -0.623 119.917 120.500 0.066 0.000 2.740 258 R HA 0.550 4.885 4.340 -0.009 0.000 0.273 258 R C -1.100 175.159 176.300 -0.068 0.000 0.998 258 R CA -0.797 55.318 56.100 0.025 0.000 0.900 258 R CB 2.350 32.570 30.300 -0.135 0.000 1.223 258 R HN -0.256 nan 8.270 nan 0.000 0.466 259 V N 2.463 122.282 119.914 -0.157 0.000 2.577 259 V HA 0.506 4.621 4.120 -0.009 0.000 0.303 259 V C -0.142 175.838 176.094 -0.191 0.000 1.042 259 V CA -0.682 61.519 62.300 -0.166 0.000 0.872 259 V CB 2.032 33.752 31.823 -0.172 0.000 0.998 259 V HN 0.630 nan 8.190 nan 0.000 0.423 260 M N 5.768 125.269 119.600 -0.166 0.000 2.294 260 M HA 0.614 5.089 4.480 -0.009 0.000 0.335 260 M C -1.720 174.502 176.300 -0.129 0.000 1.079 260 M CA -0.658 54.541 55.300 -0.168 0.000 0.982 260 M CB 1.561 34.047 32.600 -0.190 0.000 1.651 260 M HN 0.552 nan 8.290 nan 0.000 0.437 261 L N 4.715 125.862 121.223 -0.127 0.000 2.264 261 L HA 0.570 4.904 4.340 -0.009 0.000 0.289 261 L C 0.091 176.904 176.870 -0.095 0.000 1.044 261 L CA -0.453 54.331 54.840 -0.094 0.000 0.807 261 L CB 1.480 43.487 42.059 -0.087 0.000 1.192 261 L HN 0.881 nan 8.230 nan 0.000 0.425 262 A N 1.254 124.035 122.820 -0.065 0.000 3.214 262 A HA 0.346 4.661 4.320 -0.009 0.000 0.304 262 A C 0.747 178.316 177.584 -0.024 0.000 0.969 262 A CA -0.329 51.673 52.037 -0.057 0.000 0.986 262 A CB -0.221 18.755 19.000 -0.040 0.000 1.073 262 A HN 0.738 nan 8.150 nan 0.000 0.487 263 T N -2.755 111.786 114.554 -0.021 0.000 3.069 263 T HA 0.511 4.856 4.350 -0.009 0.000 0.252 263 T C 0.837 175.544 174.700 0.012 0.000 1.053 263 T CA 0.306 62.406 62.100 -0.000 0.000 0.964 263 T CB 0.179 69.041 68.868 -0.011 0.000 1.005 263 T HN 1.927 nan 8.240 nan 0.000 0.532 264 G N 1.023 109.827 108.800 0.008 0.000 2.528 264 G HA2 0.156 4.110 3.960 -0.009 0.000 0.681 264 G HA3 0.156 4.110 3.960 -0.009 0.000 0.681 264 G C -1.339 173.573 174.900 0.020 0.000 1.340 264 G CA -1.401 43.714 45.100 0.026 0.000 0.855 264 G HN 0.443 nan 8.290 nan 0.000 0.649 265 R N -0.480 120.041 120.500 0.035 0.000 2.589 265 R HA 0.782 5.117 4.340 -0.009 0.000 0.293 265 R C 0.368 176.688 176.300 0.034 0.000 0.963 265 R CA -0.740 55.379 56.100 0.032 0.000 0.905 265 R CB 2.326 32.653 30.300 0.045 0.000 1.144 265 R HN 1.152 nan 8.270 nan 0.000 0.459 266 V N -0.231 119.700 119.914 0.028 0.000 2.960 266 V HA 0.649 4.763 4.120 -0.009 0.000 0.315 266 V C -2.642 173.467 176.094 0.025 0.000 1.087 266 V CA -3.298 59.022 62.300 0.032 0.000 0.982 266 V CB 1.950 33.800 31.823 0.044 0.000 1.039 266 V HN 0.536 nan 8.190 nan 0.000 0.437 267 P HA 0.123 nan 4.420 nan 0.000 0.264 267 P C -0.889 176.421 177.300 0.016 0.000 1.183 267 P CA 0.453 63.561 63.100 0.012 0.000 0.763 267 P CB 0.138 31.845 31.700 0.013 0.000 0.807 268 N N 2.032 120.741 118.700 0.014 0.000 2.462 268 N HA 0.167 4.901 4.740 -0.009 0.000 0.242 268 N C 0.105 175.629 175.510 0.023 0.000 1.010 268 N CA -0.155 52.905 53.050 0.017 0.000 0.939 268 N CB -0.014 38.483 38.487 0.017 0.000 1.127 268 N HN 0.256 nan 8.380 nan 0.000 0.509 269 T N -0.973 113.595 114.554 0.023 0.000 3.182 269 T HA 0.172 4.516 4.350 -0.009 0.000 0.277 269 T C 0.109 174.828 174.700 0.032 0.000 1.013 269 T CA -0.407 61.713 62.100 0.033 0.000 0.900 269 T CB -0.596 68.287 68.868 0.026 0.000 1.098 269 T HN 0.236 nan 8.240 nan 0.000 0.543 270 T N 2.498 117.066 114.554 0.023 0.000 2.817 270 T HA 0.447 4.792 4.350 -0.009 0.000 0.295 270 T C 1.482 176.197 174.700 0.025 0.000 0.958 270 T CA 0.848 62.958 62.100 0.017 0.000 1.157 270 T CB 0.178 69.051 68.868 0.007 0.000 0.898 270 T HN 0.843 nan 8.240 nan 0.000 0.536 271 G N 2.492 111.307 108.800 0.025 0.000 2.155 271 G HA2 -0.239 3.715 3.960 -0.009 0.000 0.257 271 G HA3 -0.239 3.715 3.960 -0.009 0.000 0.257 271 G C 0.705 175.632 174.900 0.044 0.000 0.983 271 G CA 0.248 45.365 45.100 0.028 0.000 0.676 271 G HN 0.656 nan 8.290 nan 0.000 0.528 272 L N 0.512 121.775 121.223 0.066 0.000 2.375 272 L HA 0.492 4.826 4.340 -0.009 0.000 0.215 272 L C 2.143 179.127 176.870 0.190 0.000 1.108 272 L CA 1.983 56.894 54.840 0.119 0.000 0.830 272 L CB -0.475 41.668 42.059 0.140 0.000 0.959 272 L HN 1.488 nan 8.230 nan 0.000 0.457 273 G N -0.238 108.634 108.800 0.120 0.000 2.221 273 G HA2 -0.311 3.643 3.960 -0.009 0.000 0.265 273 G HA3 -0.311 3.643 3.960 -0.009 0.000 0.265 273 G C 1.065 176.020 174.900 0.092 0.000 1.041 273 G CA 0.609 45.775 45.100 0.111 0.000 0.807 273 G HN 0.415 nan 8.290 nan 0.000 0.502 274 L N 0.155 121.393 121.223 0.024 0.000 2.187 274 L HA -0.139 4.196 4.340 -0.009 0.000 0.213 274 L C 3.019 179.776 176.870 -0.189 0.000 1.100 274 L CA 1.926 56.670 54.840 -0.159 0.000 0.765 274 L CB -0.227 41.759 42.059 -0.122 0.000 0.904 274 L HN 0.673 nan 8.230 nan 0.000 0.437 275 E N 0.506 120.649 120.200 -0.094 0.000 2.160 275 E HA -0.261 4.083 4.350 -0.009 0.000 0.195 275 E C 1.838 178.380 176.600 -0.096 0.000 0.991 275 E CA 1.162 57.510 56.400 -0.086 0.000 0.810 275 E CB -0.336 29.336 29.700 -0.047 0.000 0.742 275 E HN 0.448 nan 8.360 nan 0.000 0.466 276 R N 0.474 120.926 120.500 -0.081 0.000 2.193 276 R HA 0.163 4.497 4.340 -0.009 0.000 0.213 276 R C 2.212 178.433 176.300 -0.132 0.000 1.055 276 R CA 1.033 57.102 56.100 -0.052 0.000 0.995 276 R CB -0.493 29.832 30.300 0.041 0.000 0.893 276 R HN 0.349 nan 8.270 nan 0.000 0.459 277 A N 0.035 122.646 122.820 -0.348 0.000 2.021 277 A HA 0.204 4.519 4.320 -0.009 0.000 0.216 277 A C 1.538 178.912 177.584 -0.350 0.000 1.163 277 A CA 1.191 52.890 52.037 -0.562 0.000 0.676 277 A CB -0.135 18.020 19.000 -1.407 0.000 0.818 277 A HN 0.392 nan 8.150 nan 0.000 0.453 278 G N -1.725 106.917 108.800 -0.263 0.000 2.157 278 G HA2 -0.189 3.765 3.960 -0.009 0.000 0.248 278 G HA3 -0.189 3.765 3.960 -0.009 0.000 0.248 278 G C 0.170 174.947 174.900 -0.205 0.000 0.979 278 G CA 0.142 45.130 45.100 -0.187 0.000 0.650 278 G HN 0.795 nan 8.290 nan 0.000 0.529 279 V N 0.981 120.735 119.914 -0.268 0.000 2.508 279 V HA 0.450 4.565 4.120 -0.009 0.000 0.281 279 V C 0.847 176.843 176.094 -0.163 0.000 1.041 279 V CA -0.180 61.978 62.300 -0.237 0.000 1.016 279 V CB 1.493 33.142 31.823 -0.291 0.000 0.984 279 V HN 0.393 nan 8.190 nan 0.000 0.478 280 K N 4.629 124.953 120.400 -0.127 0.000 2.249 280 K HA 0.475 4.790 4.320 -0.009 0.000 0.280 280 K C -0.942 175.614 176.600 -0.073 0.000 1.033 280 K CA 0.013 56.245 56.287 -0.092 0.000 0.946 280 K CB 1.136 33.590 32.500 -0.077 0.000 1.005 280 K HN 0.425 nan 8.250 nan 0.000 0.469 281 V N 4.878 124.755 119.914 -0.063 0.000 2.680 281 V HA 0.377 4.491 4.120 -0.009 0.000 0.309 281 V C -0.162 175.904 176.094 -0.047 0.000 1.052 281 V CA -1.080 61.193 62.300 -0.045 0.000 0.908 281 V CB 1.705 33.502 31.823 -0.043 0.000 1.001 281 V HN 1.039 nan 8.190 nan 0.000 0.431 282 N N 2.375 121.056 118.700 -0.031 0.000 2.476 282 N HA 0.174 4.909 4.740 -0.009 0.000 0.287 282 N C 0.910 176.338 175.510 -0.137 0.000 1.262 282 N CA -0.276 52.736 53.050 -0.063 0.000 0.980 282 N CB 0.262 38.747 38.487 -0.003 0.000 1.163 282 N HN 0.782 nan 8.380 nan 0.000 0.592 283 E N -1.214 118.800 120.200 -0.310 0.000 2.338 283 E HA -0.127 4.218 4.350 -0.009 0.000 0.197 283 E C 0.067 176.364 176.600 -0.504 0.000 1.007 283 E CA 0.967 57.092 56.400 -0.458 0.000 0.849 283 E CB -0.543 28.782 29.700 -0.624 0.000 0.774 283 E HN 0.545 nan 8.360 nan 0.000 0.506 284 F N 0.307 120.251 119.950 -0.011 0.000 2.693 284 F HA 0.422 4.944 4.527 -0.009 0.000 0.303 284 F C 1.614 177.406 175.800 -0.013 0.000 1.097 284 F CA 0.136 58.130 58.000 -0.009 0.000 1.330 284 F CB 0.924 39.921 39.000 -0.006 0.000 1.067 284 F HN 0.183 nan 8.300 nan 0.000 0.565 285 G N 0.327 109.173 108.800 0.075 0.000 2.176 285 G HA2 -0.158 3.797 3.960 -0.009 0.000 0.253 285 G HA3 -0.158 3.797 3.960 -0.009 0.000 0.253 285 G C 0.384 175.313 174.900 0.048 0.000 0.979 285 G CA -0.100 45.028 45.100 0.047 0.000 0.641 285 G HN 0.669 nan 8.290 nan 0.000 0.530 286 A N 0.071 122.937 122.820 0.076 0.000 2.363 286 A HA 0.678 4.992 4.320 -0.009 0.000 0.270 286 A C 0.666 178.261 177.584 0.020 0.000 1.121 286 A CA 0.089 52.156 52.037 0.049 0.000 0.800 286 A CB 1.073 20.119 19.000 0.078 0.000 1.052 286 A HN 1.121 nan 8.150 nan 0.000 0.493 287 V N 4.268 124.183 119.914 0.002 0.000 2.421 287 V HA 0.050 4.165 4.120 -0.009 0.000 0.271 287 V C 0.387 176.480 176.094 -0.002 0.000 1.031 287 V CA -0.085 62.208 62.300 -0.012 0.000 1.032 287 V CB 0.584 32.399 31.823 -0.013 0.000 1.009 287 V HN 0.570 nan 8.190 nan 0.000 0.477 288 V N 7.307 127.217 119.914 -0.006 0.000 2.521 288 V HA 0.241 4.356 4.120 -0.009 0.000 0.286 288 V C 0.275 176.373 176.094 0.005 0.000 1.034 288 V CA 0.079 62.386 62.300 0.010 0.000 1.045 288 V CB 1.150 32.973 31.823 0.001 0.000 0.974 288 V HN 0.748 nan 8.190 nan 0.000 0.480 289 V N 1.829 121.768 119.914 0.041 0.000 2.960 289 V HA 0.811 4.926 4.120 -0.009 0.000 0.315 289 V C -0.353 175.783 176.094 0.069 0.000 1.087 289 V CA -0.982 61.349 62.300 0.050 0.000 0.982 289 V CB 2.053 33.937 31.823 0.102 0.000 1.039 289 V HN 0.801 nan 8.190 nan 0.000 0.437 290 D N 1.657 122.089 120.400 0.053 0.000 2.478 290 D HA 0.175 4.809 4.640 -0.009 0.000 0.274 290 D C 1.090 177.451 176.300 0.102 0.000 1.234 290 D CA 0.162 54.199 54.000 0.061 0.000 1.069 290 D CB 0.323 41.138 40.800 0.025 0.000 1.113 290 D HN 0.711 nan 8.370 nan 0.000 0.571 291 E N -0.124 120.128 120.200 0.086 0.000 2.338 291 E HA -0.193 4.151 4.350 -0.009 0.000 0.197 291 E C 0.618 177.278 176.600 0.100 0.000 1.007 291 E CA 0.940 57.391 56.400 0.086 0.000 0.849 291 E CB -0.351 29.382 29.700 0.055 0.000 0.774 291 E HN 0.527 nan 8.360 nan 0.000 0.506 292 K N 0.399 120.877 120.400 0.131 0.000 2.397 292 K HA 0.215 4.530 4.320 -0.009 0.000 0.202 292 K C 0.015 176.816 176.600 0.335 0.000 1.022 292 K CA -0.121 56.283 56.287 0.195 0.000 1.141 292 K CB 0.257 32.875 32.500 0.197 0.000 0.857 292 K HN -0.078 nan 8.250 nan 0.000 0.514 293 M N -0.424 119.347 119.600 0.286 0.000 2.939 293 M HA -0.142 4.332 4.480 -0.009 0.000 0.202 293 M C -0.645 175.857 176.300 0.336 0.000 0.592 293 M CA 1.125 56.634 55.300 0.348 0.000 0.749 293 M CB -3.274 29.583 32.600 0.429 0.000 2.692 293 M HN 0.001 nan 8.290 nan 0.000 0.382 294 T N 1.006 115.618 114.554 0.096 0.000 2.845 294 T HA 0.538 4.883 4.350 -0.009 0.000 0.288 294 T C 1.168 175.746 174.700 -0.202 0.000 0.980 294 T CA 0.061 61.971 62.100 -0.317 0.000 1.071 294 T CB 1.930 70.525 68.868 -0.455 0.000 0.941 294 T HN 0.476 nan 8.240 nan 0.000 0.487 295 T N 0.216 114.610 114.554 -0.267 0.000 2.715 295 T HA 0.094 4.438 4.350 -0.009 0.000 0.320 295 T C 1.496 176.064 174.700 -0.220 0.000 1.046 295 T CA -0.540 61.441 62.100 -0.198 0.000 0.983 295 T CB 0.251 68.995 68.868 -0.208 0.000 1.183 295 T HN 0.617 nan 8.240 nan 0.000 0.522 296 N N -0.477 118.117 118.700 -0.177 0.000 2.515 296 N HA -0.030 4.704 4.740 -0.009 0.000 0.185 296 N C -0.014 175.383 175.510 -0.188 0.000 1.109 296 N CA 0.068 53.025 53.050 -0.155 0.000 0.903 296 N CB -0.340 38.077 38.487 -0.116 0.000 0.969 296 N HN 0.379 nan 8.380 nan 0.000 0.450 297 V N 2.288 122.043 119.914 -0.264 0.000 2.370 297 V HA 0.090 4.205 4.120 -0.009 0.000 0.279 297 V C 1.498 177.347 176.094 -0.408 0.000 1.029 297 V CA -0.385 61.731 62.300 -0.307 0.000 0.870 297 V CB 1.251 32.836 31.823 -0.397 0.000 0.984 297 V HN 0.340 nan 8.190 nan 0.000 0.451 298 S N 2.988 118.528 115.700 -0.268 0.000 2.442 298 S HA -0.189 4.275 4.470 -0.009 0.000 0.236 298 S C 1.345 175.652 174.600 -0.489 0.000 1.007 298 S CA 1.442 59.452 58.200 -0.316 0.000 0.965 298 S CB -0.404 62.721 63.200 -0.125 0.000 0.773 298 S HN 0.950 nan 8.310 nan 0.000 0.504 299 H N 0.032 118.895 119.070 -0.346 0.000 2.549 299 H HA 0.479 5.030 4.556 -0.009 0.000 0.279 299 H C 0.049 175.322 175.328 -0.092 0.000 1.018 299 H CA -0.602 55.329 56.048 -0.196 0.000 1.175 299 H CB -0.265 29.526 29.762 0.048 0.000 1.485 299 H HN 0.418 nan 8.280 nan 0.000 0.543 300 I N 1.532 121.711 120.570 -0.652 0.000 2.382 300 I HA 0.213 4.378 4.170 -0.009 0.000 0.286 300 I C -0.540 175.436 176.117 -0.235 0.000 1.002 300 I CA -0.492 60.645 61.300 -0.271 0.000 1.135 300 I CB 1.368 39.156 38.000 -0.354 0.000 1.288 300 I HN 0.096 nan 8.210 nan 0.000 0.448 301 W N 4.337 125.602 121.300 -0.058 0.000 2.671 301 W HA 0.793 5.448 4.660 -0.009 0.000 0.360 301 W C -0.297 176.142 176.519 -0.134 0.000 1.128 301 W CA -0.948 56.353 57.345 -0.073 0.000 1.184 301 W CB 2.285 31.708 29.460 -0.062 0.000 1.415 301 W HN 0.391 nan 8.180 nan 0.000 0.604 302 A N 1.327 124.231 122.820 0.140 0.000 2.488 302 A HA 0.706 5.021 4.320 -0.009 0.000 0.298 302 A C -1.145 176.479 177.584 0.066 0.000 1.044 302 A CA -0.553 51.514 52.037 0.049 0.000 0.693 302 A CB 1.375 20.398 19.000 0.037 0.000 1.272 302 A HN 0.571 nan 8.150 nan 0.000 0.402 303 V N -0.357 119.573 119.914 0.026 0.000 3.040 303 V HA 1.022 5.136 4.120 -0.009 0.000 0.312 303 V C 0.535 176.664 176.094 0.058 0.000 1.115 303 V CA 0.169 62.522 62.300 0.088 0.000 0.998 303 V CB 0.874 32.743 31.823 0.076 0.000 1.042 303 V HN 2.927 nan 8.190 nan 0.000 0.433 304 G N 2.159 111.028 108.800 0.115 0.000 2.584 304 G HA2 -0.193 3.762 3.960 -0.009 0.000 0.229 304 G HA3 -0.193 3.762 3.960 -0.009 0.000 0.229 304 G C 0.021 174.794 174.900 -0.212 0.000 1.320 304 G CA 0.531 45.656 45.100 0.042 0.000 0.891 304 G HN 0.976 nan 8.290 nan 0.000 0.573 305 D N -0.601 119.731 120.400 -0.114 0.000 2.182 305 D HA -0.061 4.573 4.640 -0.009 0.000 0.201 305 D C 2.466 178.672 176.300 -0.156 0.000 0.986 305 D CA 1.407 55.319 54.000 -0.148 0.000 0.847 305 D CB -0.246 40.535 40.800 -0.032 0.000 0.942 305 D HN 0.526 nan 8.370 nan 0.000 0.467 306 V N 1.109 120.962 119.914 -0.100 0.000 2.759 306 V HA -0.174 3.941 4.120 -0.009 0.000 0.256 306 V C 2.174 178.222 176.094 -0.077 0.000 1.080 306 V CA 2.234 64.499 62.300 -0.058 0.000 1.101 306 V CB -0.644 31.169 31.823 -0.017 0.000 0.698 306 V HN 0.378 nan 8.190 nan 0.000 0.477 307 T N -3.001 111.462 114.554 -0.152 0.000 3.118 307 T HA 0.209 4.554 4.350 -0.009 0.000 0.260 307 T C 1.593 176.225 174.700 -0.113 0.000 1.139 307 T CA 0.982 63.013 62.100 -0.115 0.000 1.085 307 T CB 0.227 69.042 68.868 -0.088 0.000 0.934 307 T HN 1.236 nan 8.240 nan 0.000 0.518 308 G N 1.739 110.440 108.800 -0.166 0.000 2.176 308 G HA2 -0.249 3.705 3.960 -0.009 0.000 0.253 308 G HA3 -0.249 3.705 3.960 -0.009 0.000 0.253 308 G C 0.042 174.886 174.900 -0.093 0.000 0.979 308 G CA 0.347 45.392 45.100 -0.091 0.000 0.641 308 G HN 1.096 nan 8.290 nan 0.000 0.530 309 H N -0.527 118.497 119.070 -0.078 0.000 2.417 309 H HA 0.705 5.256 4.556 -0.009 0.000 0.325 309 H C 1.070 176.308 175.328 -0.151 0.000 1.549 309 H CA -1.090 54.858 56.048 -0.167 0.000 1.476 309 H CB 0.115 29.678 29.762 -0.331 0.000 1.732 309 H HN 0.393 nan 8.280 nan 0.000 0.695 310 I N 0.444 121.094 120.570 0.133 0.000 2.845 310 I HA -0.114 4.051 4.170 -0.009 0.000 0.296 310 I C -0.209 175.999 176.117 0.152 0.000 1.216 310 I CA 0.560 61.891 61.300 0.053 0.000 1.438 310 I CB 0.193 38.145 38.000 -0.080 0.000 1.342 310 I HN 0.592 nan 8.210 nan 0.000 0.577 311 Q N 8.053 127.902 119.800 0.083 0.000 2.566 311 Q HA 0.485 4.819 4.340 -0.009 0.000 0.221 311 Q C -1.387 174.663 176.000 0.084 0.000 1.195 311 Q CA -0.067 55.794 55.803 0.096 0.000 0.967 311 Q CB 0.597 29.400 28.738 0.109 0.000 1.337 311 Q HN 0.526 nan 8.270 nan 0.000 0.553 312 L N 0.151 121.427 121.223 0.089 0.000 2.445 312 L HA 0.333 4.667 4.340 -0.009 0.000 0.262 312 L C 0.998 177.923 176.870 0.092 0.000 0.974 312 L CA -0.567 54.310 54.840 0.061 0.000 0.822 312 L CB 2.096 44.163 42.059 0.012 0.000 1.339 312 L HN 0.315 nan 8.230 nan 0.000 0.409 313 T N 0.998 115.602 114.554 0.084 0.000 2.684 313 T HA -0.071 4.274 4.350 -0.009 0.000 0.267 313 T C -1.097 173.663 174.700 0.100 0.000 1.036 313 T CA 1.791 63.944 62.100 0.087 0.000 1.148 313 T CB -0.493 68.419 68.868 0.073 0.000 0.863 313 T HN 0.470 nan 8.240 nan 0.000 0.436 314 P HA 0.011 nan 4.420 nan 0.000 0.220 314 P C 1.453 178.835 177.300 0.136 0.000 1.148 314 P CA 0.547 63.707 63.100 0.099 0.000 0.803 314 P CB -0.132 31.608 31.700 0.067 0.000 0.782 315 V N -0.045 119.947 119.914 0.130 0.000 2.407 315 V HA -0.143 3.971 4.120 -0.009 0.000 0.245 315 V C 2.472 178.724 176.094 0.264 0.000 1.041 315 V CA 1.868 64.272 62.300 0.172 0.000 1.040 315 V CB -1.638 30.204 31.823 0.032 0.000 0.671 315 V HN 0.081 nan 8.190 nan 0.000 0.455 316 A N 0.258 123.219 122.820 0.236 0.000 1.908 316 A HA -0.213 4.102 4.320 -0.009 0.000 0.218 316 A C 2.177 179.874 177.584 0.189 0.000 1.181 316 A CA 2.080 54.247 52.037 0.217 0.000 0.627 316 A CB -0.557 18.529 19.000 0.144 0.000 0.818 316 A HN 0.513 nan 8.150 nan 0.000 0.445 317 I N -1.783 118.890 120.570 0.171 0.000 2.252 317 I HA -0.238 3.927 4.170 -0.009 0.000 0.245 317 I C 2.493 178.711 176.117 0.169 0.000 1.102 317 I CA 1.759 63.150 61.300 0.152 0.000 1.385 317 I CB -0.480 37.601 38.000 0.135 0.000 1.064 317 I HN 0.540 nan 8.210 nan 0.000 0.414 318 H N 1.252 120.389 119.070 0.113 0.000 2.352 318 H HA -0.208 4.342 4.556 -0.009 0.000 0.299 318 H C 1.789 177.190 175.328 0.122 0.000 1.097 318 H CA 2.065 58.172 56.048 0.099 0.000 1.311 318 H CB -0.044 29.771 29.762 0.089 0.000 1.377 318 H HN 0.221 nan 8.280 nan 0.000 0.504 319 D N -0.027 120.503 120.400 0.216 0.000 2.123 319 D HA -0.145 4.489 4.640 -0.009 0.000 0.196 319 D C 2.235 178.631 176.300 0.160 0.000 0.992 319 D CA 1.395 55.522 54.000 0.212 0.000 0.833 319 D CB -0.656 40.338 40.800 0.324 0.000 0.954 319 D HN 0.559 nan 8.370 nan 0.000 0.455 320 A N 0.435 123.347 122.820 0.155 0.000 1.902 320 A HA -0.161 4.154 4.320 -0.009 0.000 0.217 320 A C 2.260 179.937 177.584 0.155 0.000 1.181 320 A CA 1.428 53.577 52.037 0.187 0.000 0.623 320 A CB -0.541 18.548 19.000 0.149 0.000 0.818 320 A HN 0.167 nan 8.150 nan 0.000 0.443 321 M N -1.230 118.395 119.600 0.041 0.000 2.175 321 M HA -0.146 4.329 4.480 -0.009 0.000 0.264 321 M C 2.465 178.721 176.300 -0.073 0.000 1.063 321 M CA 1.475 56.758 55.300 -0.029 0.000 1.119 321 M CB -0.649 31.906 32.600 -0.074 0.000 1.377 321 M HN 0.673 nan 8.290 nan 0.000 0.415 322 C N 0.503 119.738 119.300 -0.107 0.000 2.432 322 C HA -0.192 4.262 4.460 -0.009 0.000 0.277 322 C C 2.672 177.654 174.990 -0.015 0.000 1.249 322 C CA 0.816 59.782 59.018 -0.086 0.000 1.725 322 C CB -1.042 26.644 27.740 -0.091 0.000 2.028 322 C HN 0.630 nan 8.230 nan 0.000 0.477 323 F N 1.799 121.705 119.950 -0.074 0.000 2.095 323 F HA -0.074 4.447 4.527 -0.010 0.000 0.298 323 F C 2.022 177.692 175.800 -0.216 0.000 1.104 323 F CA 2.421 60.328 58.000 -0.156 0.000 1.232 323 F CB -0.872 38.054 39.000 -0.123 0.000 0.987 323 F HN 0.135 nan 8.300 nan 0.000 0.475 324 V N 0.997 120.596 119.914 -0.525 0.000 2.358 324 V HA -0.259 3.856 4.120 -0.009 0.000 0.246 324 V C 2.836 178.752 176.094 -0.296 0.000 1.047 324 V CA 2.616 64.618 62.300 -0.497 0.000 1.035 324 V CB -1.794 29.945 31.823 -0.139 0.000 0.658 324 V HN 0.529 nan 8.190 nan 0.000 0.452 325 K N 0.818 121.100 120.400 -0.197 0.000 2.009 325 K HA -0.271 4.043 4.320 -0.009 0.000 0.210 325 K C 1.838 178.339 176.600 -0.164 0.000 1.049 325 K CA 2.146 58.354 56.287 -0.132 0.000 0.929 325 K CB -1.161 31.286 32.500 -0.088 0.000 0.714 325 K HN 0.623 nan 8.250 nan 0.000 0.440 326 N N 0.390 118.974 118.700 -0.193 0.000 2.188 326 N HA -0.026 4.709 4.740 -0.009 0.000 0.184 326 N C 2.092 177.438 175.510 -0.273 0.000 1.018 326 N CA 1.658 54.625 53.050 -0.139 0.000 0.858 326 N CB -0.417 38.068 38.487 -0.003 0.000 0.989 326 N HN 0.537 nan 8.380 nan 0.000 0.426 327 A N -0.527 121.882 122.820 -0.685 0.000 1.968 327 A HA 0.081 4.396 4.320 -0.009 0.000 0.217 327 A C 1.309 178.268 177.584 -1.041 0.000 1.169 327 A CA 0.948 52.307 52.037 -1.130 0.000 0.638 327 A CB -0.216 17.501 19.000 -2.138 0.000 0.812 327 A HN 0.223 nan 8.150 nan 0.000 0.446 328 F N -1.058 118.688 119.950 -0.339 0.000 2.819 328 F HA 0.307 4.829 4.527 -0.008 0.000 0.325 328 F C 1.032 176.756 175.800 -0.128 0.000 1.041 328 F CA -0.304 57.572 58.000 -0.207 0.000 1.184 328 F CB 0.372 39.236 39.000 -0.226 0.000 1.019 328 F HN 0.064 nan 8.300 nan 0.000 0.590 334 T N 1.123 115.670 114.554 -0.011 0.000 2.855 334 T HA 0.816 5.161 4.350 -0.009 0.000 0.281 334 T C -2.760 171.903 174.700 -0.061 0.000 1.007 334 T CA -2.207 59.880 62.100 -0.021 0.000 1.009 334 T CB 1.377 70.235 68.868 -0.018 0.000 0.983 334 T HN 0.310 nan 8.240 nan 0.000 0.455 335 P HA 0.271 nan 4.420 nan 0.000 0.270 335 P C -0.951 176.137 177.300 -0.353 0.000 1.223 335 P CA -0.093 62.894 63.100 -0.188 0.000 0.785 335 P CB 0.449 31.885 31.700 -0.438 0.000 0.923 336 D N 1.027 121.287 120.400 -0.234 0.000 2.441 336 D HA 0.159 4.794 4.640 -0.009 0.000 0.231 336 D C -0.687 175.405 176.300 -0.346 0.000 1.073 336 D CA -0.507 53.326 54.000 -0.279 0.000 0.850 336 D CB 0.043 40.761 40.800 -0.137 0.000 1.062 336 D HN 0.141 nan 8.370 nan 0.000 0.524 337 Y N 1.337 121.585 120.300 -0.087 0.000 2.571 337 Y HA 0.235 4.779 4.550 -0.009 0.000 0.275 337 Y C 0.420 176.266 175.900 -0.091 0.000 1.179 337 Y CA -0.877 57.153 58.100 -0.118 0.000 1.242 337 Y CB -0.208 38.186 38.460 -0.109 0.000 1.126 337 Y HN 0.310 nan 8.280 nan 0.000 0.524 338 D N -0.041 120.377 120.400 0.030 0.000 2.255 338 D HA 0.286 4.921 4.640 -0.009 0.000 0.249 338 D C 0.462 176.758 176.300 -0.007 0.000 1.078 338 D CA -0.100 53.909 54.000 0.015 0.000 0.896 338 D CB 0.708 41.512 40.800 0.006 0.000 1.194 338 D HN 0.172 nan 8.370 nan 0.000 0.429 339 L N 2.440 123.661 121.223 -0.005 0.000 3.634 339 L HA -0.236 4.099 4.340 -0.009 0.000 0.423 339 L C -0.298 176.555 176.870 -0.029 0.000 1.253 339 L CA 0.013 54.844 54.840 -0.015 0.000 0.885 339 L CB -1.495 40.559 42.059 -0.010 0.000 1.789 339 L HN 0.525 nan 8.230 nan 0.000 0.904 340 I N 0.107 120.656 120.570 -0.034 0.000 2.471 340 I HA 0.066 4.230 4.170 -0.009 0.000 0.286 340 I C 1.186 177.271 176.117 -0.053 0.000 1.079 340 I CA 0.308 61.581 61.300 -0.045 0.000 1.398 340 I CB 0.907 38.878 38.000 -0.049 0.000 1.403 340 I HN 0.066 nan 8.210 nan 0.000 0.530 341 T N 4.805 119.332 114.554 -0.045 0.000 2.832 341 T HA 0.331 4.675 4.350 -0.009 0.000 0.296 341 T C 0.309 174.977 174.700 -0.053 0.000 0.968 341 T CA -0.539 61.534 62.100 -0.046 0.000 1.107 341 T CB 0.713 69.563 68.868 -0.030 0.000 0.916 341 T HN 0.747 nan 8.240 nan 0.000 0.517 342 T N -0.391 114.124 114.554 -0.066 0.000 2.908 342 T HA 0.821 5.166 4.350 -0.009 0.000 0.290 342 T C -0.589 174.077 174.700 -0.056 0.000 1.034 342 T CA -1.048 61.009 62.100 -0.072 0.000 1.010 342 T CB 1.877 70.677 68.868 -0.114 0.000 1.068 342 T HN 0.703 nan 8.240 nan 0.000 0.481 343 A N 1.463 124.218 122.820 -0.107 0.000 2.380 343 A HA 0.823 5.138 4.320 -0.009 0.000 0.315 343 A C -0.901 176.513 177.584 -0.283 0.000 1.101 343 A CA -0.869 51.014 52.037 -0.258 0.000 0.771 343 A CB 1.756 20.489 19.000 -0.444 0.000 1.287 343 A HN 0.921 nan 8.150 nan 0.000 0.436 344 V N 1.275 120.962 119.914 -0.378 0.000 2.483 344 V HA 0.319 4.434 4.120 -0.009 0.000 0.297 344 V C -0.966 174.816 176.094 -0.519 0.000 1.027 344 V CA -0.098 62.033 62.300 -0.280 0.000 0.855 344 V CB 1.205 32.925 31.823 -0.172 0.000 0.995 344 V HN 0.781 nan 8.190 nan 0.000 0.424 345 F N 3.038 122.855 119.950 -0.220 0.000 2.833 345 F HA 0.201 4.723 4.527 -0.008 0.000 0.327 345 F C 1.540 177.197 175.800 -0.238 0.000 1.184 345 F CA -0.249 57.451 58.000 -0.501 0.000 1.328 345 F CB -0.050 38.374 39.000 -0.959 0.000 1.440 345 F HN 0.572 nan 8.300 nan 0.000 0.569 346 S N -0.403 115.270 115.700 -0.045 0.000 2.641 346 S HA 0.396 4.860 4.470 -0.009 0.000 0.261 346 S C -0.208 174.482 174.600 0.149 0.000 1.257 346 S CA -0.835 57.388 58.200 0.039 0.000 0.983 346 S CB 0.831 64.005 63.200 -0.043 0.000 0.990 346 S HN 0.452 nan 8.310 nan 0.000 0.572 347 Q N 1.273 121.145 119.800 0.119 0.000 2.397 347 Q HA 0.407 4.741 4.340 -0.009 0.000 0.260 347 Q C -2.684 173.341 176.000 0.041 0.000 1.002 347 Q CA -1.917 53.959 55.803 0.120 0.000 0.716 347 Q CB 1.925 30.734 28.738 0.118 0.000 1.258 347 Q HN 0.516 nan 8.270 nan 0.000 0.477 348 P HA -0.001 nan 4.420 nan 0.000 0.272 348 P C -0.535 176.779 177.300 0.024 0.000 1.223 348 P CA -0.130 62.991 63.100 0.035 0.000 0.784 348 P CB 1.037 32.739 31.700 0.003 0.000 0.923 349 E N 0.945 121.170 120.200 0.042 0.000 2.404 349 E HA 0.286 4.630 4.350 -0.009 0.000 0.261 349 E C -0.060 176.485 176.600 -0.092 0.000 1.074 349 E CA -0.120 56.242 56.400 -0.063 0.000 0.917 349 E CB 0.327 29.984 29.700 -0.072 0.000 0.965 349 E HN 0.388 nan 8.360 nan 0.000 0.433 350 I N 0.588 121.057 120.570 -0.169 0.000 2.569 350 I HA 0.493 4.657 4.170 -0.009 0.000 0.296 350 I C 0.045 176.098 176.117 -0.105 0.000 1.028 350 I CA -0.495 60.757 61.300 -0.080 0.000 1.082 350 I CB 2.189 40.151 38.000 -0.064 0.000 1.264 350 I HN 0.493 nan 8.210 nan 0.000 0.429 351 G N 2.045 110.843 108.800 -0.002 0.000 2.662 351 G HA2 0.624 4.579 3.960 -0.009 0.000 0.302 351 G HA3 0.624 4.579 3.960 -0.009 0.000 0.302 351 G C -1.412 173.532 174.900 0.073 0.000 1.389 351 G CA -0.373 44.722 45.100 -0.008 0.000 0.998 351 G HN 0.454 nan 8.290 nan 0.000 0.502 352 T N -0.219 114.370 114.554 0.059 0.000 2.993 352 T HA 0.629 4.973 4.350 -0.009 0.000 0.312 352 T C -1.669 173.019 174.700 -0.021 0.000 1.115 352 T CA -0.447 61.705 62.100 0.087 0.000 1.027 352 T CB 1.775 70.785 68.868 0.236 0.000 1.116 352 T HN 1.260 nan 8.240 nan 0.000 0.464 353 V N 4.567 124.422 119.914 -0.099 0.000 2.932 353 V HA 0.819 4.934 4.120 -0.009 0.000 0.307 353 V C 0.498 176.532 176.094 -0.100 0.000 1.147 353 V CA 1.033 63.281 62.300 -0.086 0.000 0.951 353 V CB 1.126 32.907 31.823 -0.070 0.000 1.031 353 V HN 1.718 nan 8.190 nan 0.000 0.426 354 G N 4.911 113.690 108.800 -0.035 0.000 2.575 354 G HA2 -0.215 3.739 3.960 -0.009 0.000 0.267 354 G HA3 -0.215 3.739 3.960 -0.009 0.000 0.267 354 G C -0.419 174.533 174.900 0.086 0.000 1.264 354 G CA 0.142 45.246 45.100 0.006 0.000 0.935 354 G HN 1.278 nan 8.290 nan 0.000 0.568 355 L N 1.354 122.648 121.223 0.120 0.000 2.349 355 L HA 0.460 4.794 4.340 -0.009 0.000 0.275 355 L C 1.584 178.625 176.870 0.285 0.000 1.115 355 L CA -0.013 54.923 54.840 0.160 0.000 0.820 355 L CB 1.282 43.432 42.059 0.150 0.000 1.135 355 L HN 0.952 nan 8.230 nan 0.000 0.445 356 S N 0.784 116.572 115.700 0.148 0.000 2.589 356 S HA -0.011 4.454 4.470 -0.009 0.000 0.265 356 S C 0.934 175.570 174.600 0.060 0.000 1.342 356 S CA -0.328 57.870 58.200 -0.003 0.000 1.005 356 S CB 1.075 64.237 63.200 -0.063 0.000 0.909 356 S HN 0.788 nan 8.310 nan 0.000 0.555 357 E N 0.448 120.666 120.200 0.031 0.000 2.077 357 E HA -0.249 4.095 4.350 -0.009 0.000 0.193 357 E C 1.819 178.377 176.600 -0.070 0.000 0.989 357 E CA 1.495 57.925 56.400 0.051 0.000 0.800 357 E CB -0.263 29.525 29.700 0.146 0.000 0.746 357 E HN 0.812 nan 8.360 nan 0.000 0.452 358 E N 0.921 121.092 120.200 -0.048 0.000 2.077 358 E HA -0.207 4.138 4.350 -0.009 0.000 0.193 358 E C 1.578 178.167 176.600 -0.020 0.000 0.989 358 E CA 1.954 58.304 56.400 -0.083 0.000 0.800 358 E CB -0.173 29.532 29.700 0.009 0.000 0.746 358 E HN 0.302 nan 8.360 nan 0.000 0.452 359 D N -0.399 120.025 120.400 0.039 0.000 2.178 359 D HA -0.066 4.569 4.640 -0.009 0.000 0.202 359 D C 1.684 178.020 176.300 0.061 0.000 0.974 359 D CA 1.329 55.376 54.000 0.078 0.000 0.841 359 D CB -0.313 40.522 40.800 0.058 0.000 0.953 359 D HN 0.326 nan 8.370 nan 0.000 0.478 360 A N 0.898 123.750 122.820 0.053 0.000 1.897 360 A HA -0.091 4.223 4.320 -0.009 0.000 0.215 360 A C 2.185 179.799 177.584 0.050 0.000 1.181 360 A CA 1.122 53.241 52.037 0.137 0.000 0.620 360 A CB -0.644 18.453 19.000 0.161 0.000 0.821 360 A HN 0.320 nan 8.150 nan 0.000 0.443 361 L N -2.886 118.218 121.223 -0.198 0.000 2.275 361 L HA -0.058 4.276 4.340 -0.009 0.000 0.215 361 L C 1.934 178.620 176.870 -0.307 0.000 1.119 361 L CA 2.002 56.614 54.840 -0.379 0.000 0.790 361 L CB -1.157 40.344 42.059 -0.929 0.000 0.919 361 L HN 0.374 nan 8.230 nan 0.000 0.443 362 H N 0.444 119.458 119.070 -0.093 0.000 2.482 362 H HA 0.207 4.758 4.556 -0.009 0.000 0.286 362 H C 2.583 177.851 175.328 -0.099 0.000 1.017 362 H CA 1.430 57.432 56.048 -0.077 0.000 1.322 362 H CB 0.032 29.749 29.762 -0.075 0.000 1.426 362 H HN 0.554 nan 8.280 nan 0.000 0.546 363 R N 0.680 121.149 120.500 -0.052 0.000 2.200 363 R HA 0.035 4.369 4.340 -0.009 0.000 0.208 363 R C -0.010 176.002 176.300 -0.479 0.000 1.033 363 R CA 0.738 56.652 56.100 -0.309 0.000 1.000 363 R CB -0.565 29.444 30.300 -0.485 0.000 0.906 363 R HN 0.204 nan 8.270 nan 0.000 0.462 364 Y N -0.730 119.577 120.300 0.012 0.000 2.462 364 Y HA 0.312 4.857 4.550 -0.009 0.000 0.346 364 Y C 1.146 177.057 175.900 0.019 0.000 0.976 364 Y CA -1.511 56.598 58.100 0.015 0.000 1.044 364 Y CB 2.388 40.856 38.460 0.014 0.000 1.230 364 Y HN 0.007 nan 8.280 nan 0.000 0.455 365 K N 1.656 122.169 120.400 0.188 0.000 2.057 365 K HA -0.064 4.250 4.320 -0.009 0.000 0.207 365 K C 0.215 176.889 176.600 0.124 0.000 1.049 365 K CA 1.403 57.763 56.287 0.121 0.000 0.931 365 K CB 0.250 32.807 32.500 0.096 0.000 0.714 365 K HN 0.666 nan 8.250 nan 0.000 0.440 366 R N 0.513 121.095 120.500 0.136 0.000 2.532 366 R HA 0.325 4.659 4.340 -0.009 0.000 0.297 366 R C -1.893 174.468 176.300 0.102 0.000 0.984 366 R CA -0.572 55.593 56.100 0.109 0.000 0.884 366 R CB 2.153 32.493 30.300 0.068 0.000 1.182 366 R HN -0.058 nan 8.270 nan 0.000 0.442 367 V N 3.929 123.923 119.914 0.134 0.000 2.483 367 V HA 0.311 4.426 4.120 -0.009 0.000 0.297 367 V C -0.688 175.470 176.094 0.107 0.000 1.027 367 V CA -0.812 61.557 62.300 0.114 0.000 0.855 367 V CB 1.904 33.818 31.823 0.151 0.000 0.995 367 V HN 0.786 nan 8.190 nan 0.000 0.424 368 E N 4.891 125.102 120.200 0.018 0.000 2.175 368 E HA 0.537 4.881 4.350 -0.009 0.000 0.278 368 E C -1.001 175.485 176.600 -0.190 0.000 0.969 368 E CA -0.604 55.723 56.400 -0.121 0.000 0.796 368 E CB 1.831 31.477 29.700 -0.090 0.000 1.104 368 E HN 0.383 nan 8.360 nan 0.000 0.395 369 I N 3.345 123.650 120.570 -0.440 0.000 2.404 369 I HA 0.245 4.409 4.170 -0.009 0.000 0.293 369 I C -0.821 174.898 176.117 -0.665 0.000 0.992 369 I CA -0.718 60.309 61.300 -0.454 0.000 1.149 369 I CB 0.663 38.276 38.000 -0.645 0.000 1.315 369 I HN 0.561 nan 8.210 nan 0.000 0.446 370 Y N 5.436 125.601 120.300 -0.225 0.000 2.447 370 Y HA 0.501 5.046 4.550 -0.009 0.000 0.325 370 Y C 0.309 176.117 175.900 -0.153 0.000 0.976 370 Y CA -0.581 57.411 58.100 -0.180 0.000 1.280 370 Y CB 1.353 39.717 38.460 -0.160 0.000 1.104 370 Y HN 0.455 nan 8.280 nan 0.000 0.486 371 R N 1.735 122.221 120.500 -0.023 0.000 2.621 371 R HA 0.726 5.060 4.340 -0.009 0.000 0.292 371 R C -1.320 175.004 176.300 0.040 0.000 0.969 371 R CA -0.416 55.682 56.100 -0.003 0.000 0.887 371 R CB 1.865 32.221 30.300 0.093 0.000 1.180 371 R HN 0.598 nan 8.270 nan 0.000 0.450 372 T N 2.615 117.177 114.554 0.013 0.000 2.952 372 T HA 0.511 4.856 4.350 -0.009 0.000 0.305 372 T C -1.653 173.185 174.700 0.230 0.000 1.064 372 T CA -0.460 61.721 62.100 0.135 0.000 1.008 372 T CB 1.437 70.384 68.868 0.132 0.000 1.078 372 T HN 0.237 nan 8.240 nan 0.000 0.459 373 V N 6.368 126.468 119.914 0.310 0.000 2.531 373 V HA 0.877 4.991 4.120 -0.009 0.000 0.301 373 V C -0.885 175.393 176.094 0.306 0.000 1.034 373 V CA -0.687 61.782 62.300 0.281 0.000 0.865 373 V CB 1.137 33.111 31.823 0.251 0.000 0.995 373 V HN 0.891 nan 8.190 nan 0.000 0.424 374 F N 1.909 121.915 119.950 0.094 0.000 2.713 374 F HA 0.717 5.238 4.527 -0.009 0.000 0.311 374 F C -0.775 175.066 175.800 0.068 0.000 1.141 374 F CA -1.457 56.585 58.000 0.069 0.000 0.939 374 F CB 1.608 40.641 39.000 0.054 0.000 1.325 374 F HN 0.216 nan 8.300 nan 0.000 0.453 375 R N 1.931 122.523 120.500 0.153 0.000 2.196 375 R HA 0.440 4.775 4.340 -0.009 0.000 0.340 375 R C -2.619 173.794 176.300 0.189 0.000 1.043 375 R CA -1.582 54.561 56.100 0.072 0.000 0.883 375 R CB 0.902 31.260 30.300 0.097 0.000 1.078 375 R HN 0.347 nan 8.270 nan 0.000 0.462 376 P HA -0.081 nan 4.420 nan 0.000 0.266 376 P C 0.792 178.197 177.300 0.174 0.000 1.195 376 P CA 0.186 63.410 63.100 0.207 0.000 0.768 376 P CB 0.581 32.346 31.700 0.109 0.000 0.838 377 M N 2.368 122.075 119.600 0.178 0.000 2.213 377 M HA -0.151 4.323 4.480 -0.009 0.000 0.263 377 M C 2.009 178.401 176.300 0.154 0.000 1.062 377 M CA 1.564 56.948 55.300 0.141 0.000 1.105 377 M CB -0.550 32.120 32.600 0.116 0.000 1.385 377 M HN 0.104 nan 8.290 nan 0.000 0.417 378 R N 1.088 121.706 120.500 0.197 0.000 2.103 378 R HA -0.166 4.168 4.340 -0.009 0.000 0.242 378 R C 1.613 178.062 176.300 0.249 0.000 1.142 378 R CA 2.406 58.691 56.100 0.307 0.000 0.960 378 R CB -0.257 30.176 30.300 0.221 0.000 0.858 378 R HN 0.526 nan 8.270 nan 0.000 0.439 379 N N -0.358 118.432 118.700 0.151 0.000 2.300 379 N HA -0.085 4.650 4.740 -0.009 0.000 0.179 379 N C 1.717 177.265 175.510 0.062 0.000 1.016 379 N CA 1.114 54.226 53.050 0.103 0.000 0.876 379 N CB -0.143 38.388 38.487 0.073 0.000 0.979 379 N HN 0.059 nan 8.380 nan 0.000 0.432 380 V N 1.213 121.161 119.914 0.058 0.000 2.332 380 V HA -0.186 3.928 4.120 -0.009 0.000 0.248 380 V C 2.311 178.388 176.094 -0.028 0.000 1.055 380 V CA 1.229 63.545 62.300 0.026 0.000 1.038 380 V CB -0.500 31.346 31.823 0.038 0.000 0.651 380 V HN 0.164 nan 8.190 nan 0.000 0.450 381 L N 0.688 121.861 121.223 -0.083 0.000 2.072 381 L HA -0.092 4.242 4.340 -0.009 0.000 0.205 381 L C 2.630 179.353 176.870 -0.246 0.000 1.079 381 L CA 2.094 56.786 54.840 -0.246 0.000 0.752 381 L CB -0.416 41.321 42.059 -0.537 0.000 0.906 381 L HN 0.510 nan 8.230 nan 0.000 0.436 382 S N -1.255 114.364 115.700 -0.134 0.000 2.496 382 S HA 0.149 4.614 4.470 -0.009 0.000 0.224 382 S C 1.571 176.186 174.600 0.025 0.000 0.996 382 S CA 0.443 58.635 58.200 -0.013 0.000 0.927 382 S CB -0.061 63.247 63.200 0.180 0.000 0.774 382 S HN 0.623 nan 8.310 nan 0.000 0.524 383 G N 0.824 109.633 108.800 0.015 0.000 2.141 383 G HA2 -0.242 3.713 3.960 -0.009 0.000 0.242 383 G HA3 -0.242 3.713 3.960 -0.009 0.000 0.242 383 G C 0.055 174.980 174.900 0.042 0.000 0.982 383 G CA 0.288 45.403 45.100 0.025 0.000 0.662 383 G HN 1.108 nan 8.290 nan 0.000 0.527 384 S N 0.889 116.620 115.700 0.053 0.000 2.545 384 S HA 0.601 5.066 4.470 -0.009 0.000 0.275 384 S C -0.085 174.539 174.600 0.039 0.000 1.299 384 S CA -0.489 57.743 58.200 0.053 0.000 1.048 384 S CB 1.506 64.745 63.200 0.065 0.000 0.938 384 S HN 0.146 nan 8.310 nan 0.000 0.496 385 P HA 0.038 nan 4.420 nan 0.000 0.237 385 P C -0.272 177.034 177.300 0.011 0.000 1.178 385 P CA 0.228 63.341 63.100 0.022 0.000 0.766 385 P CB -0.065 31.646 31.700 0.019 0.000 0.876 386 E N 1.172 121.379 120.200 0.012 0.000 2.465 386 E HA 0.038 4.382 4.350 -0.009 0.000 0.260 386 E C 0.084 176.665 176.600 -0.031 0.000 0.980 386 E CA 0.568 56.966 56.400 -0.004 0.000 0.927 386 E CB 0.385 30.089 29.700 0.007 0.000 0.934 386 E HN 0.237 nan 8.360 nan 0.000 0.459 387 K N 1.971 122.337 120.400 -0.055 0.000 2.211 387 K HA 0.532 4.846 4.320 -0.009 0.000 0.237 387 K C -0.547 175.941 176.600 -0.186 0.000 1.002 387 K CA -0.972 55.243 56.287 -0.119 0.000 0.885 387 K CB 1.124 33.580 32.500 -0.074 0.000 1.136 387 K HN 0.289 nan 8.250 nan 0.000 0.448 388 M N 1.968 121.322 119.600 -0.410 0.000 2.311 388 M HA 0.432 4.906 4.480 -0.009 0.000 0.325 388 M C -1.842 174.297 176.300 -0.269 0.000 1.061 388 M CA -0.579 54.456 55.300 -0.441 0.000 0.957 388 M CB 1.063 33.133 32.600 -0.884 0.000 1.646 388 M HN 0.529 nan 8.290 nan 0.000 0.434 389 F N 5.970 125.828 119.950 -0.154 0.000 2.529 389 F HA 0.818 5.339 4.527 -0.009 0.000 0.320 389 F C -1.868 173.967 175.800 0.057 0.000 1.118 389 F CA -0.646 57.342 58.000 -0.021 0.000 0.915 389 F CB 1.456 40.450 39.000 -0.011 0.000 1.161 389 F HN 0.606 nan 8.300 nan 0.000 0.445 390 M N 6.299 125.485 119.600 -0.690 0.000 2.386 390 M HA 0.395 4.869 4.480 -0.009 0.000 0.293 390 M C -1.418 174.484 176.300 -0.663 0.000 1.120 390 M CA -0.659 54.326 55.300 -0.525 0.000 0.909 390 M CB 2.633 35.159 32.600 -0.122 0.000 1.661 390 M HN 0.605 nan 8.290 nan 0.000 0.452 391 K N 3.678 123.802 120.400 -0.459 0.000 2.565 391 K HA 0.666 4.980 4.320 -0.009 0.000 0.249 391 K C -2.063 174.504 176.600 -0.054 0.000 0.958 391 K CA -0.461 55.703 56.287 -0.204 0.000 0.806 391 K CB 1.637 34.103 32.500 -0.056 0.000 1.194 391 K HN 0.732 nan 8.250 nan 0.000 0.434 392 L N 4.196 125.397 121.223 -0.037 0.000 2.307 392 L HA 0.537 4.872 4.340 -0.009 0.000 0.284 392 L C -0.588 176.303 176.870 0.035 0.000 1.023 392 L CA -1.340 53.453 54.840 -0.079 0.000 0.810 392 L CB 1.847 43.765 42.059 -0.236 0.000 1.231 392 L HN 0.312 nan 8.230 nan 0.000 0.423 393 V N 4.105 124.026 119.914 0.011 0.000 2.370 393 V HA 0.464 4.578 4.120 -0.009 0.000 0.283 393 V C -0.073 176.005 176.094 -0.027 0.000 1.023 393 V CA -0.579 61.753 62.300 0.052 0.000 0.857 393 V CB 1.970 33.863 31.823 0.116 0.000 0.985 393 V HN 0.444 nan 8.190 nan 0.000 0.443 394 V N 3.172 123.080 119.914 -0.009 0.000 2.588 394 V HA 0.364 4.478 4.120 -0.009 0.000 0.304 394 V C -0.421 175.585 176.094 -0.146 0.000 1.042 394 V CA -0.737 61.518 62.300 -0.075 0.000 0.877 394 V CB 2.173 34.017 31.823 0.034 0.000 0.996 394 V HN 0.926 nan 8.190 nan 0.000 0.425 395 D N 3.567 123.776 120.400 -0.319 0.000 2.342 395 D HA 0.160 4.795 4.640 -0.009 0.000 0.260 395 D C 1.434 177.623 176.300 -0.185 0.000 1.278 395 D CA 0.716 54.446 54.000 -0.450 0.000 0.910 395 D CB 1.570 41.905 40.800 -0.776 0.000 1.079 395 D HN 0.654 nan 8.370 nan 0.000 0.496 396 G N 2.969 111.716 108.800 -0.088 0.000 2.485 396 G HA2 -0.316 3.639 3.960 -0.009 0.000 0.221 396 G HA3 -0.316 3.639 3.960 -0.009 0.000 0.221 396 G C 1.294 176.186 174.900 -0.013 0.000 1.115 396 G CA 1.394 46.483 45.100 -0.019 0.000 0.751 396 G HN 0.632 nan 8.290 nan 0.000 0.567 397 E N 0.826 121.015 120.200 -0.019 0.000 2.030 397 E HA -0.018 4.326 4.350 -0.009 0.000 0.189 397 E C 2.662 179.258 176.600 -0.007 0.000 0.974 397 E CA 1.615 58.019 56.400 0.006 0.000 0.807 397 E CB -0.923 28.801 29.700 0.040 0.000 0.771 397 E HN 0.664 nan 8.360 nan 0.000 0.451 398 S N -1.007 114.676 115.700 -0.028 0.000 2.496 398 S HA -0.018 4.446 4.470 -0.009 0.000 0.224 398 S C 1.342 175.919 174.600 -0.038 0.000 0.996 398 S CA 0.711 58.896 58.200 -0.024 0.000 0.927 398 S CB 0.160 63.345 63.200 -0.024 0.000 0.774 398 S HN 0.424 nan 8.310 nan 0.000 0.524 399 R N -0.408 120.057 120.500 -0.058 0.000 3.994 399 R HA -0.121 4.213 4.340 -0.009 0.000 0.403 399 R C -0.378 175.870 176.300 -0.086 0.000 1.126 399 R CA 0.919 56.983 56.100 -0.060 0.000 1.143 399 R CB -2.750 27.532 30.300 -0.030 0.000 1.695 399 R HN 0.564 nan 8.270 nan 0.000 0.555 400 I N 1.605 122.116 120.570 -0.097 0.000 2.648 400 I HA -0.011 4.154 4.170 -0.009 0.000 0.284 400 I C 1.199 177.227 176.117 -0.148 0.000 1.153 400 I CA -0.063 61.181 61.300 -0.093 0.000 1.426 400 I CB 0.741 38.703 38.000 -0.065 0.000 1.381 400 I HN -0.276 nan 8.210 nan 0.000 0.571 401 V N 7.428 127.245 119.914 -0.162 0.000 2.439 401 V HA -0.012 4.103 4.120 -0.009 0.000 0.271 401 V C 0.989 177.001 176.094 -0.138 0.000 1.040 401 V CA -0.092 62.065 62.300 -0.237 0.000 1.002 401 V CB 1.004 32.548 31.823 -0.465 0.000 1.000 401 V HN 0.736 nan 8.190 nan 0.000 0.477 402 V N 2.001 121.841 119.914 -0.123 0.000 3.644 402 V HA 0.641 4.755 4.120 -0.009 0.000 0.267 402 V C 0.777 176.862 176.094 -0.016 0.000 1.277 402 V CA 0.813 63.085 62.300 -0.047 0.000 1.096 402 V CB 0.045 31.851 31.823 -0.029 0.000 0.828 402 V HN 0.856 nan 8.190 nan 0.000 0.446 403 G N -0.827 107.938 108.800 -0.059 0.000 2.720 403 G HA2 0.795 4.749 3.960 -0.009 0.000 0.295 403 G HA3 0.795 4.749 3.960 -0.009 0.000 0.295 403 G C -1.466 173.257 174.900 -0.295 0.000 1.437 403 G CA -0.194 44.836 45.100 -0.116 0.000 0.886 403 G HN 1.023 nan 8.290 nan 0.000 0.509 404 A N 1.477 123.925 122.820 -0.620 0.000 2.488 404 A HA 0.821 5.135 4.320 -0.009 0.000 0.295 404 A C -1.441 175.683 177.584 -0.767 0.000 1.045 404 A CA -0.720 51.007 52.037 -0.516 0.000 0.703 404 A CB 1.401 20.273 19.000 -0.214 0.000 1.271 404 A HN 0.811 nan 8.150 nan 0.000 0.400 405 H N 1.248 120.335 119.070 0.028 0.000 2.782 405 H HA 0.569 5.120 4.556 -0.009 0.000 0.347 405 H C -1.382 173.987 175.328 0.069 0.000 1.038 405 H CA -0.522 55.585 56.048 0.100 0.000 1.255 405 H CB 1.819 31.703 29.762 0.204 0.000 1.623 405 H HN 0.423 nan 8.280 nan 0.000 0.525 406 V N 4.267 124.296 119.914 0.192 0.000 2.656 406 V HA 0.419 4.534 4.120 -0.009 0.000 0.307 406 V C -0.315 175.899 176.094 0.199 0.000 1.051 406 V CA -0.808 61.573 62.300 0.135 0.000 0.893 406 V CB 2.899 34.754 31.823 0.053 0.000 0.999 406 V HN 0.586 nan 8.190 nan 0.000 0.426 407 L N 3.860 125.226 121.223 0.239 0.000 2.470 407 L HA 0.989 5.323 4.340 -0.009 0.000 0.268 407 L C -0.077 176.846 176.870 0.088 0.000 0.964 407 L CA 0.625 55.558 54.840 0.155 0.000 0.839 407 L CB 1.735 43.890 42.059 0.159 0.000 1.276 407 L HN 1.032 nan 8.230 nan 0.000 0.403 408 G N 2.984 111.807 108.800 0.037 0.000 2.315 408 G HA2 -0.067 3.888 3.960 -0.009 0.000 0.296 408 G HA3 -0.067 3.888 3.960 -0.009 0.000 0.296 408 G C -1.337 173.583 174.900 0.034 0.000 1.289 408 G CA -0.729 44.380 45.100 0.015 0.000 0.996 408 G HN 0.776 nan 8.290 nan 0.000 0.487 409 E N 0.957 121.178 120.200 0.035 0.000 2.417 409 E HA 0.288 4.633 4.350 -0.009 0.000 0.261 409 E C 0.497 177.145 176.600 0.080 0.000 1.000 409 E CA 0.533 56.974 56.400 0.069 0.000 0.919 409 E CB 0.059 29.791 29.700 0.054 0.000 0.955 409 E HN 0.511 nan 8.360 nan 0.000 0.455 410 N N 2.049 120.821 118.700 0.119 0.000 2.747 410 N HA -0.284 4.450 4.740 -0.009 0.000 0.249 410 N C 0.427 175.976 175.510 0.064 0.000 1.107 410 N CA 0.758 53.879 53.050 0.119 0.000 0.707 410 N CB -1.460 37.092 38.487 0.108 0.000 1.054 410 N HN 0.546 nan 8.380 nan 0.000 0.555 411 A N 0.107 122.941 122.820 0.024 0.000 1.908 411 A HA -0.001 4.313 4.320 -0.009 0.000 0.218 411 A C 2.331 179.888 177.584 -0.045 0.000 1.181 411 A CA 2.279 54.312 52.037 -0.008 0.000 0.627 411 A CB -0.829 18.159 19.000 -0.020 0.000 0.818 411 A HN 0.513 nan 8.150 nan 0.000 0.445 412 G N -0.476 108.251 108.800 -0.121 0.000 2.418 412 G HA2 -0.198 3.757 3.960 -0.009 0.000 0.217 412 G HA3 -0.198 3.757 3.960 -0.009 0.000 0.217 412 G C 1.390 176.291 174.900 0.003 0.000 1.158 412 G CA 0.967 45.986 45.100 -0.135 0.000 0.771 412 G HN 0.513 nan 8.290 nan 0.000 0.545 413 E N 0.565 120.800 120.200 0.059 0.000 2.051 413 E HA -0.097 4.247 4.350 -0.009 0.000 0.192 413 E C 2.608 179.232 176.600 0.039 0.000 0.991 413 E CA 0.670 57.111 56.400 0.069 0.000 0.799 413 E CB -0.286 29.467 29.700 0.087 0.000 0.748 413 E HN 0.518 nan 8.360 nan 0.000 0.449 414 I N 1.195 121.785 120.570 0.032 0.000 2.179 414 I HA -0.257 3.908 4.170 -0.009 0.000 0.242 414 I C 2.536 178.661 176.117 0.013 0.000 1.088 414 I CA 1.177 62.492 61.300 0.025 0.000 1.357 414 I CB -0.334 37.685 38.000 0.032 0.000 1.051 414 I HN 0.006 nan 8.210 nan 0.000 0.409 415 A N 0.121 122.943 122.820 0.004 0.000 1.930 415 A HA -0.280 4.035 4.320 -0.009 0.000 0.217 415 A C 2.224 179.805 177.584 -0.005 0.000 1.175 415 A CA 1.858 53.891 52.037 -0.007 0.000 0.627 415 A CB -0.634 18.355 19.000 -0.019 0.000 0.815 415 A HN 0.459 nan 8.150 nan 0.000 0.443 416 Q N 0.151 119.952 119.800 0.002 0.000 2.077 416 Q HA -0.151 4.183 4.340 -0.009 0.000 0.206 416 Q C 1.742 177.744 176.000 0.002 0.000 0.989 416 Q CA 2.157 57.964 55.803 0.006 0.000 0.853 416 Q CB -0.506 28.245 28.738 0.022 0.000 0.907 416 Q HN 0.643 nan 8.270 nan 0.000 0.418 417 L N -0.627 120.597 121.223 0.002 0.000 2.131 417 L HA -0.015 4.320 4.340 -0.009 0.000 0.206 417 L C 2.326 179.185 176.870 -0.018 0.000 1.087 417 L CA 0.562 55.396 54.840 -0.010 0.000 0.767 417 L CB -0.296 41.756 42.059 -0.012 0.000 0.917 417 L HN 0.252 nan 8.230 nan 0.000 0.441 418 I N 0.106 120.675 120.570 -0.000 0.000 2.286 418 I HA -0.192 3.973 4.170 -0.009 0.000 0.248 418 I C 2.605 178.745 176.117 0.037 0.000 1.115 418 I CA 1.296 62.615 61.300 0.033 0.000 1.392 418 I CB -0.771 37.270 38.000 0.068 0.000 1.065 418 I HN 0.274 nan 8.210 nan 0.000 0.418 419 G N 1.345 110.151 108.800 0.010 0.000 2.469 419 G HA2 -0.230 3.725 3.960 -0.009 0.000 0.220 419 G HA3 -0.230 3.725 3.960 -0.009 0.000 0.220 419 G C 1.660 176.563 174.900 0.003 0.000 1.136 419 G CA 0.737 45.838 45.100 0.002 0.000 0.759 419 G HN 0.352 nan 8.290 nan 0.000 0.562 420 I N 0.955 121.522 120.570 -0.004 0.000 2.179 420 I HA -0.181 3.983 4.170 -0.009 0.000 0.242 420 I C 2.986 179.100 176.117 -0.005 0.000 1.088 420 I CA 1.312 62.606 61.300 -0.010 0.000 1.357 420 I CB -0.318 37.669 38.000 -0.022 0.000 1.051 420 I HN 0.091 nan 8.210 nan 0.000 0.409 421 S N 0.807 116.502 115.700 -0.008 0.000 2.382 421 S HA -0.110 4.355 4.470 -0.009 0.000 0.228 421 S C 1.914 176.564 174.600 0.082 0.000 1.027 421 S CA 1.140 59.344 58.200 0.006 0.000 0.991 421 S CB -0.283 62.870 63.200 -0.079 0.000 0.823 421 S HN 0.197 nan 8.310 nan 0.000 0.469 422 L N 1.495 122.773 121.223 0.092 0.000 2.093 422 L HA 0.025 4.359 4.340 -0.009 0.000 0.208 422 L C 2.287 179.177 176.870 0.034 0.000 1.085 422 L CA 1.476 56.356 54.840 0.067 0.000 0.755 422 L CB -0.605 41.475 42.059 0.035 0.000 0.904 422 L HN 0.101 nan 8.230 nan 0.000 0.435 423 K N -0.111 120.300 120.400 0.019 0.000 2.147 423 K HA -0.067 4.247 4.320 -0.009 0.000 0.205 423 K C 1.860 178.467 176.600 0.012 0.000 1.049 423 K CA 1.275 57.567 56.287 0.008 0.000 0.936 423 K CB -0.695 31.803 32.500 -0.002 0.000 0.722 423 K HN 0.278 nan 8.250 nan 0.000 0.446 424 G N -0.270 108.539 108.800 0.016 0.000 2.848 424 G HA2 -0.091 3.864 3.960 -0.009 0.000 0.208 424 G HA3 -0.091 3.864 3.960 -0.009 0.000 0.208 424 G C -0.316 174.599 174.900 0.025 0.000 1.152 424 G CA -0.056 45.053 45.100 0.015 0.000 0.789 424 G HN 0.203 nan 8.290 nan 0.000 0.531 425 K N -0.678 119.742 120.400 0.034 0.000 3.071 425 K HA -0.163 4.152 4.320 -0.009 0.000 0.265 425 K C 0.380 177.009 176.600 0.048 0.000 1.060 425 K CA 0.363 56.670 56.287 0.034 0.000 0.767 425 K CB -2.261 30.253 32.500 0.023 0.000 1.241 425 K HN 0.408 nan 8.250 nan 0.000 0.486 426 L N 1.294 122.570 121.223 0.089 0.000 2.456 426 L HA 0.055 4.390 4.340 -0.009 0.000 0.272 426 L C 1.619 178.570 176.870 0.135 0.000 1.189 426 L CA 0.224 55.138 54.840 0.124 0.000 0.846 426 L CB 0.312 42.469 42.059 0.163 0.000 1.111 426 L HN 0.272 nan 8.230 nan 0.000 0.475 427 T N -1.149 113.462 114.554 0.094 0.000 2.882 427 T HA 0.113 4.457 4.350 -0.009 0.000 0.287 427 T C 0.888 175.623 174.700 0.058 0.000 1.014 427 T CA -0.829 61.292 62.100 0.035 0.000 1.049 427 T CB 1.493 70.370 68.868 0.014 0.000 1.001 427 T HN 0.522 nan 8.240 nan 0.000 0.525 428 K N 0.769 121.108 120.400 -0.102 0.000 2.160 428 K HA -0.158 4.157 4.320 -0.009 0.000 0.206 428 K C 1.639 178.224 176.600 -0.025 0.000 1.047 428 K CA 1.809 57.975 56.287 -0.202 0.000 0.930 428 K CB -0.764 31.540 32.500 -0.327 0.000 0.720 428 K HN 0.707 nan 8.250 nan 0.000 0.450 429 D N 0.175 120.580 120.400 0.008 0.000 2.178 429 D HA -0.151 4.484 4.640 -0.009 0.000 0.201 429 D C 1.766 178.108 176.300 0.069 0.000 0.980 429 D CA 0.985 55.004 54.000 0.031 0.000 0.842 429 D CB 0.025 40.832 40.800 0.011 0.000 0.948 429 D HN 0.207 nan 8.370 nan 0.000 0.472 430 I N 0.646 121.277 120.570 0.102 0.000 2.252 430 I HA -0.199 3.965 4.170 -0.009 0.000 0.245 430 I C 2.313 178.495 176.117 0.108 0.000 1.102 430 I CA 0.769 62.122 61.300 0.088 0.000 1.385 430 I CB -1.079 36.961 38.000 0.066 0.000 1.064 430 I HN -0.108 nan 8.210 nan 0.000 0.414 431 F N 1.917 121.834 119.950 -0.055 0.000 2.091 431 F HA -0.257 4.265 4.527 -0.009 0.000 0.299 431 F C 2.369 178.155 175.800 -0.025 0.000 1.103 431 F CA 1.741 59.703 58.000 -0.063 0.000 1.228 431 F CB -0.894 38.038 39.000 -0.115 0.000 0.984 431 F HN 0.161 nan 8.300 nan 0.000 0.477 432 D N -0.107 120.419 120.400 0.209 0.000 2.178 432 D HA -0.099 4.536 4.640 -0.009 0.000 0.202 432 D C 2.324 178.746 176.300 0.203 0.000 0.974 432 D CA 1.739 55.897 54.000 0.263 0.000 0.841 432 D CB -0.431 40.533 40.800 0.274 0.000 0.953 432 D HN 0.354 nan 8.370 nan 0.000 0.478 433 K N 0.534 120.989 120.400 0.093 0.000 2.418 433 K HA 0.060 4.375 4.320 -0.009 0.000 0.195 433 K C 1.150 177.767 176.600 0.029 0.000 1.035 433 K CA 0.433 56.744 56.287 0.040 0.000 1.003 433 K CB -0.838 31.668 32.500 0.010 0.000 0.793 433 K HN 0.086 nan 8.250 nan 0.000 0.494 434 T N 2.313 116.880 114.554 0.021 0.000 2.799 434 T HA 0.309 4.654 4.350 -0.009 0.000 0.296 434 T C 0.172 174.876 174.700 0.007 0.000 0.947 434 T CA -0.314 61.775 62.100 -0.019 0.000 1.141 434 T CB 0.374 69.192 68.868 -0.083 0.000 0.891 434 T HN 0.427 nan 8.240 nan 0.000 0.533 435 M N 3.990 123.591 119.600 0.002 0.000 2.239 435 M HA 0.392 4.867 4.480 -0.009 0.000 0.348 435 M C 0.422 176.724 176.300 0.004 0.000 1.239 435 M CA -0.394 54.913 55.300 0.012 0.000 1.114 435 M CB -0.057 32.546 32.600 0.006 0.000 1.641 435 M HN 0.712 nan 8.290 nan 0.000 0.453 436 A N 4.688 127.514 122.820 0.009 0.000 2.445 436 A HA 0.482 4.796 4.320 -0.009 0.000 0.242 436 A C -0.658 176.939 177.584 0.023 0.000 1.075 436 A CA -0.593 51.447 52.037 0.005 0.000 0.777 436 A CB 0.038 19.034 19.000 -0.008 0.000 1.013 436 A HN 0.710 nan 8.150 nan 0.000 0.493 437 V N 2.986 122.919 119.914 0.032 0.000 2.370 437 V HA 0.382 4.496 4.120 -0.009 0.000 0.283 437 V C -0.292 175.863 176.094 0.103 0.000 1.023 437 V CA -0.237 62.094 62.300 0.051 0.000 0.857 437 V CB 1.003 32.840 31.823 0.023 0.000 0.985 437 V HN 0.993 nan 8.190 nan 0.000 0.443 438 H N 5.529 124.594 119.070 -0.008 0.000 2.572 438 H HA 0.746 5.297 4.556 -0.009 0.000 0.359 438 H C -2.554 172.777 175.328 0.004 0.000 1.134 438 H CA -1.810 54.235 56.048 -0.006 0.000 1.187 438 H CB 2.154 31.910 29.762 -0.009 0.000 1.597 438 H HN 0.531 nan 8.280 nan 0.000 0.524 439 P HA 0.293 nan 4.420 nan 0.000 0.293 439 P C -1.158 176.055 177.300 -0.144 0.000 1.313 439 P CA -0.607 62.169 63.100 -0.541 0.000 0.787 439 P CB 1.242 32.600 31.700 -0.569 0.000 0.910 440 T N -1.410 113.126 114.554 -0.030 0.000 2.865 440 T HA 0.464 4.809 4.350 -0.009 0.000 0.294 440 T C 0.934 175.673 174.700 0.064 0.000 1.119 440 T CA -0.881 61.232 62.100 0.022 0.000 1.007 440 T CB 1.171 70.055 68.868 0.028 0.000 1.225 440 T HN 0.123 nan 8.240 nan 0.000 0.515 441 M N 0.557 120.225 119.600 0.114 0.000 2.236 441 M HA 0.017 4.491 4.480 -0.009 0.000 0.266 441 M C 2.337 178.725 176.300 0.146 0.000 1.070 441 M CA 1.137 56.566 55.300 0.216 0.000 1.137 441 M CB -0.302 32.453 32.600 0.259 0.000 1.378 441 M HN 0.691 nan 8.290 nan 0.000 0.426 442 S N 0.805 116.557 115.700 0.086 0.000 2.453 442 S HA -0.128 4.336 4.470 -0.009 0.000 0.231 442 S C 1.562 176.173 174.600 0.019 0.000 1.005 442 S CA 1.187 59.419 58.200 0.054 0.000 0.949 442 S CB -0.488 62.732 63.200 0.033 0.000 0.774 442 S HN 0.585 nan 8.310 nan 0.000 0.510 443 E N 1.419 121.622 120.200 0.006 0.000 2.265 443 E HA -0.169 4.175 4.350 -0.009 0.000 0.196 443 E C 1.191 177.747 176.600 -0.073 0.000 0.996 443 E CA 0.858 57.245 56.400 -0.021 0.000 0.832 443 E CB -0.217 29.486 29.700 0.006 0.000 0.756 443 E HN 0.303 nan 8.360 nan 0.000 0.491 444 E N 1.111 121.251 120.200 -0.100 0.000 2.209 444 E HA -0.139 4.206 4.350 -0.009 0.000 0.196 444 E C 2.101 178.644 176.600 -0.095 0.000 0.993 444 E CA 0.773 57.080 56.400 -0.154 0.000 0.819 444 E CB -0.192 29.377 29.700 -0.218 0.000 0.745 444 E HN 0.470 nan 8.360 nan 0.000 0.477 445 L N 0.435 121.640 121.223 -0.030 0.000 2.376 445 L HA -0.062 4.272 4.340 -0.009 0.000 0.219 445 L C 2.007 178.901 176.870 0.040 0.000 1.133 445 L CA 0.472 55.325 54.840 0.022 0.000 0.816 445 L CB -0.019 42.098 42.059 0.097 0.000 0.933 445 L HN 0.017 nan 8.230 nan 0.000 0.449 446 V N -5.340 114.557 119.914 -0.029 0.000 3.427 446 V HA 0.183 4.297 4.120 -0.009 0.000 0.305 446 V C 1.151 177.143 176.094 -0.169 0.000 1.412 446 V CA 0.588 62.873 62.300 -0.024 0.000 1.086 446 V CB -0.147 31.670 31.823 -0.009 0.000 0.964 446 V HN 0.378 nan 8.190 nan 0.000 0.439 447 T N -3.532 110.807 114.554 -0.358 0.000 3.275 447 T HA 0.444 4.789 4.350 -0.009 0.000 0.298 447 T C 0.431 174.623 174.700 -0.846 0.000 0.988 447 T CA -0.124 61.491 62.100 -0.808 0.000 0.936 447 T CB -0.126 68.459 68.868 -0.472 0.000 1.159 447 T HN 0.289 nan 8.240 nan 0.000 0.519 448 M N 2.379 121.693 119.600 -0.477 0.000 3.396 448 M HA 0.330 4.804 4.480 -0.009 0.000 0.255 448 M C 0.043 176.296 176.300 -0.079 0.000 1.398 448 M CA -0.489 54.681 55.300 -0.216 0.000 1.554 448 M CB -0.186 32.383 32.600 -0.052 0.000 1.070 448 M HN 0.165 nan 8.290 nan 0.000 0.587 449 Y N 0.277 120.608 120.300 0.052 0.000 2.242 449 Y HA -0.065 4.479 4.550 -0.009 0.000 0.291 449 Y C 1.716 177.714 175.900 0.165 0.000 1.137 449 Y CA 0.743 58.880 58.100 0.060 0.000 1.181 449 Y CB -0.656 37.820 38.460 0.026 0.000 0.989 449 Y HN 0.417 nan 8.280 nan 0.000 0.527 450 K N 1.783 122.350 120.400 0.279 0.000 2.159 450 K HA 0.478 4.793 4.320 -0.009 0.000 0.266 450 K C -2.853 173.802 176.600 0.091 0.000 0.975 450 K CA -2.288 54.108 56.287 0.181 0.000 0.865 450 K CB -0.459 32.098 32.500 0.094 0.000 1.087 450 K HN -0.094 nan 8.250 nan 0.000 0.446 451 P HA 0.157 nan 4.420 nan 0.000 0.269 451 P C 0.339 177.428 177.300 -0.352 0.000 1.209 451 P CA -0.178 62.515 63.100 -0.678 0.000 0.776 451 P CB 1.141 32.439 31.700 -0.669 0.000 0.876 452 S N 1.154 116.608 115.700 -0.410 0.000 2.368 452 S HA -0.034 4.431 4.470 -0.009 0.000 0.224 452 S C 0.451 174.995 174.600 -0.092 0.000 1.029 452 S CA 1.298 59.375 58.200 -0.204 0.000 0.988 452 S CB -0.691 62.380 63.200 -0.214 0.000 0.838 452 S HN 0.720 nan 8.310 nan 0.000 0.462 453 Y N -2.847 117.330 120.300 -0.205 0.000 2.750 453 Y HA 0.710 5.255 4.550 -0.009 0.000 0.335 453 Y C -1.572 174.174 175.900 -0.257 0.000 1.252 453 Y CA -1.595 56.375 58.100 -0.216 0.000 1.064 453 Y CB 0.984 39.312 38.460 -0.219 0.000 1.321 453 Y HN -0.239 nan 8.280 nan 0.000 0.451 454 V N 0.982 120.870 119.914 -0.043 0.000 2.808 454 V HA 0.383 4.498 4.120 -0.009 0.000 0.308 454 V C -1.553 174.459 176.094 -0.136 0.000 1.099 454 V CA -1.047 61.201 62.300 -0.086 0.000 0.920 454 V CB 1.852 33.636 31.823 -0.064 0.000 1.014 454 V HN 0.726 nan 8.190 nan 0.000 0.425 455 Y N 1.916 122.256 120.300 0.067 0.000 2.320 455 Y HA 0.580 5.124 4.550 -0.009 0.000 0.334 455 Y C 0.402 176.318 175.900 0.028 0.000 1.055 455 Y CA -0.257 57.870 58.100 0.045 0.000 1.143 455 Y CB 1.401 39.883 38.460 0.037 0.000 1.193 455 Y HN 0.667 nan 8.280 nan 0.000 0.477 456 E N 2.387 122.683 120.200 0.160 0.000 2.191 456 E HA 0.289 4.633 4.350 -0.009 0.000 0.263 456 E C -0.816 175.844 176.600 0.101 0.000 0.881 456 E CA -0.526 55.938 56.400 0.106 0.000 0.757 456 E CB 0.367 30.102 29.700 0.060 0.000 1.147 456 E HN 0.805 nan 8.360 nan 0.000 0.414 457 N N 3.331 122.085 118.700 0.091 0.000 2.721 457 N HA -0.280 4.455 4.740 -0.009 0.000 0.249 457 N C 0.541 176.095 175.510 0.073 0.000 1.072 457 N CA 0.625 53.718 53.050 0.072 0.000 0.710 457 N CB -0.803 37.717 38.487 0.056 0.000 0.993 457 N HN 0.910 nan 8.380 nan 0.000 0.547 458 G N -1.556 107.291 108.800 0.078 0.000 2.176 458 G HA2 -0.304 3.650 3.960 -0.009 0.000 0.253 458 G HA3 -0.304 3.650 3.960 -0.009 0.000 0.253 458 G C -0.335 174.635 174.900 0.116 0.000 0.979 458 G CA 0.556 45.672 45.100 0.026 0.000 0.641 458 G HN 0.452 nan 8.290 nan 0.000 0.530 459 E N 0.129 120.439 120.200 0.183 0.000 2.212 459 E HA 0.461 4.805 4.350 -0.009 0.000 0.268 459 E C -0.125 176.572 176.600 0.162 0.000 0.902 459 E CA -0.979 55.527 56.400 0.176 0.000 0.779 459 E CB 2.052 31.798 29.700 0.077 0.000 1.172 459 E HN 0.335 nan 8.360 nan 0.000 0.409 460 K N 2.603 123.014 120.400 0.018 0.000 2.350 460 K HA 0.213 4.528 4.320 -0.009 0.000 0.279 460 K C -0.401 176.101 176.600 -0.164 0.000 1.027 460 K CA -0.234 55.864 56.287 -0.314 0.000 0.969 460 K CB 0.430 32.633 32.500 -0.494 0.000 0.954 460 K HN 0.394 nan 8.250 nan 0.000 0.474 461 L N 3.350 124.482 121.223 -0.153 0.000 2.399 461 L HA 0.230 4.565 4.340 -0.009 0.000 0.266 461 L C 0.544 177.363 176.870 -0.085 0.000 1.114 461 L CA -0.816 53.975 54.840 -0.082 0.000 0.804 461 L CB 1.008 43.037 42.059 -0.050 0.000 1.146 461 L HN 0.765 nan 8.230 nan 0.000 0.451 462 D N 0.000 120.365 120.400 -0.058 0.000 6.856 462 D HA 0.000 4.635 4.640 -0.009 0.000 0.175 462 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 462 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 462 D HN 0.000 nan 8.370 nan 0.000 0.683