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 3euf_1_D DATA FIRST_RESID 16 DATA SEQUENCE DCPVRLLNPN IAKMKEDILY HFNLTTSRHN FPALFGDVKF VCVGGSPSRM DATA SEQUENCE KAFIRCVGAE LGLDCPGRDY PNICAGTDRY AMYKVGPVLS VSHGMGIPSI DATA SEQUENCE SIMLHELIKL LYYARCSNVT IIRIGTSGGI GLEPGTVVIT EQAVDTCFKA DATA SEQUENCE EFEQIVLGKR VIRKTDLNKK LVQELLLCSA ELSEFTTVVG NTMCTLDFYE DATA SEQUENCE GQGRLDGALC SYTEKDKQAY LEAAYAAGVR NIEMESSVFA AMCSACGLQA DATA SEQUENCE AVVCVTLLNR LEGDQISSPR NVLSEYQQRP QRLVSYFIKK KLSK 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.297 176.300 -0.005 0.000 2.045 16 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 16 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 17 C N 5.735 125.029 119.300 -0.010 0.000 2.335 17 C HA 0.713 5.172 4.460 -0.000 0.000 0.318 17 C C -2.450 172.535 174.990 -0.007 0.000 1.150 17 C CA -1.701 57.312 59.018 -0.009 0.000 1.466 17 C CB -0.138 27.594 27.740 -0.014 0.000 2.024 17 C HN 0.361 nan 8.230 nan 0.000 0.429 18 P HA 0.161 nan 4.420 nan 0.000 0.271 18 P C -0.466 176.847 177.300 0.023 0.000 1.218 18 P CA -0.079 63.029 63.100 0.014 0.000 0.780 18 P CB 0.522 32.237 31.700 0.025 0.000 0.901 19 V N 3.503 123.437 119.914 0.034 0.000 2.673 19 V HA 0.090 4.209 4.120 -0.000 0.000 0.303 19 V C 1.046 177.211 176.094 0.118 0.000 1.046 19 V CA 0.466 62.794 62.300 0.047 0.000 1.126 19 V CB -0.388 31.466 31.823 0.051 0.000 0.934 19 V HN 0.629 nan 8.190 nan 0.000 0.487 20 R N 5.126 125.656 120.500 0.050 0.000 2.750 20 R HA 0.771 5.111 4.340 -0.000 0.000 0.281 20 R C -1.604 174.627 176.300 -0.116 0.000 0.972 20 R CA -0.958 55.156 56.100 0.023 0.000 0.912 20 R CB 1.541 31.842 30.300 0.000 0.000 1.187 20 R HN 0.540 nan 8.270 nan 0.000 0.464 21 L N 2.561 123.623 121.223 -0.268 0.000 2.352 21 L HA 0.459 4.798 4.340 -0.000 0.000 0.269 21 L C 0.053 176.811 176.870 -0.186 0.000 1.034 21 L CA -1.158 53.500 54.840 -0.304 0.000 0.806 21 L CB 1.537 43.281 42.059 -0.525 0.000 1.244 21 L HN 0.565 nan 8.230 nan 0.000 0.447 22 L N 2.502 123.642 121.223 -0.139 0.000 2.935 22 L HA 0.365 4.705 4.340 -0.000 0.000 0.243 22 L C -0.536 176.289 176.870 -0.075 0.000 1.313 22 L CA -0.023 54.764 54.840 -0.089 0.000 0.969 22 L CB 0.006 42.026 42.059 -0.064 0.000 1.320 22 L HN 0.495 nan 8.230 nan 0.000 0.511 23 N N 1.083 119.725 118.700 -0.096 0.000 2.629 23 N HA 0.270 5.010 4.740 -0.000 0.000 0.277 23 N C -1.996 173.472 175.510 -0.069 0.000 1.188 23 N CA -1.260 51.747 53.050 -0.072 0.000 0.835 23 N CB 2.052 40.495 38.487 -0.073 0.000 1.420 23 N HN -0.138 nan 8.380 nan 0.000 0.542 24 P HA -0.015 nan 4.420 nan 0.000 0.223 24 P C 0.500 177.791 177.300 -0.015 0.000 1.151 24 P CA 0.745 63.828 63.100 -0.027 0.000 0.787 24 P CB 0.485 32.175 31.700 -0.016 0.000 0.788 25 N N 0.006 118.697 118.700 -0.015 0.000 2.381 25 N HA -0.066 4.674 4.740 -0.000 0.000 0.182 25 N C 1.643 177.159 175.510 0.010 0.000 1.025 25 N CA 0.739 53.788 53.050 -0.002 0.000 0.888 25 N CB -0.241 38.244 38.487 -0.004 0.000 0.965 25 N HN 0.162 nan 8.380 nan 0.000 0.438 26 I N 1.518 122.088 120.570 -0.001 0.000 2.226 26 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 26 I C 2.374 178.543 176.117 0.087 0.000 1.100 26 I CA 0.553 61.874 61.300 0.035 0.000 1.374 26 I CB -1.371 36.607 38.000 -0.037 0.000 1.057 26 I HN 0.008 nan 8.210 nan 0.000 0.413 27 A N 0.431 123.292 122.820 0.069 0.000 2.019 27 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 27 A C 2.279 179.900 177.584 0.061 0.000 1.164 27 A CA 1.243 53.334 52.037 0.089 0.000 0.644 27 A CB -0.423 18.621 19.000 0.073 0.000 0.805 27 A HN 0.353 nan 8.150 nan 0.000 0.449 28 K N -1.007 119.418 120.400 0.042 0.000 2.366 28 K HA 0.131 4.450 4.320 -0.000 0.000 0.198 28 K C 0.151 176.769 176.600 0.030 0.000 1.044 28 K CA 0.144 56.449 56.287 0.031 0.000 0.973 28 K CB -0.085 32.428 32.500 0.020 0.000 0.767 28 K HN 0.524 nan 8.250 nan 0.000 0.475 29 M N 0.989 120.612 119.600 0.039 0.000 2.233 29 M HA 0.046 4.526 4.480 -0.000 0.000 0.350 29 M C 1.368 177.680 176.300 0.020 0.000 1.176 29 M CA 0.203 55.522 55.300 0.032 0.000 1.150 29 M CB 1.104 33.730 32.600 0.045 0.000 1.530 29 M HN -0.117 nan 8.290 nan 0.000 0.459 30 K N 1.494 121.901 120.400 0.011 0.000 2.044 30 K HA -0.004 4.315 4.320 -0.000 0.000 0.204 30 K C 0.064 176.656 176.600 -0.015 0.000 1.049 30 K CA 1.187 57.475 56.287 0.002 0.000 0.945 30 K CB 0.586 33.089 32.500 0.005 0.000 0.724 30 K HN 0.592 nan 8.250 nan 0.000 0.440 31 E N 0.264 120.457 120.200 -0.011 0.000 2.416 31 E HA 0.220 4.570 4.350 -0.000 0.000 0.273 31 E C -1.560 175.031 176.600 -0.015 0.000 0.935 31 E CA -0.685 55.697 56.400 -0.030 0.000 0.784 31 E CB 1.863 31.562 29.700 -0.001 0.000 1.301 31 E HN 0.105 nan 8.360 nan 0.000 0.454 32 D N 0.489 120.868 120.400 -0.036 0.000 2.738 32 D HA 0.505 5.145 4.640 -0.000 0.000 0.237 32 D C -1.056 175.304 176.300 0.100 0.000 1.123 32 D CA -0.525 53.500 54.000 0.042 0.000 0.856 32 D CB 1.325 42.174 40.800 0.082 0.000 1.552 32 D HN 0.297 nan 8.370 nan 0.000 0.480 33 I N 3.161 123.815 120.570 0.139 0.000 2.362 33 I HA 0.260 4.429 4.170 -0.000 0.000 0.289 33 I C -0.134 176.105 176.117 0.204 0.000 0.994 33 I CA -0.779 60.632 61.300 0.184 0.000 1.158 33 I CB 1.599 39.700 38.000 0.169 0.000 1.315 33 I HN 0.220 nan 8.210 nan 0.000 0.451 34 L N 6.913 128.285 121.223 0.249 0.000 2.375 34 L HA 0.144 4.484 4.340 -0.000 0.000 0.276 34 L C 0.881 177.841 176.870 0.150 0.000 1.162 34 L CA -0.254 54.703 54.840 0.196 0.000 0.991 34 L CB -0.361 41.868 42.059 0.282 0.000 1.315 34 L HN 0.664 nan 8.230 nan 0.000 0.431 35 Y N 1.750 122.046 120.300 -0.007 0.000 2.207 35 Y HA -0.281 4.269 4.550 -0.000 0.000 0.287 35 Y C 2.013 177.800 175.900 -0.187 0.000 1.156 35 Y CA 1.932 59.955 58.100 -0.129 0.000 1.182 35 Y CB 0.003 38.291 38.460 -0.288 0.000 0.979 35 Y HN 0.578 nan 8.280 nan 0.000 0.521 36 H N -2.320 116.823 119.070 0.122 0.000 2.551 36 H HA 0.048 4.604 4.556 -0.000 0.000 0.266 36 H C 0.733 176.247 175.328 0.310 0.000 0.977 36 H CA 0.721 56.870 56.048 0.167 0.000 1.163 36 H CB -0.035 29.905 29.762 0.297 0.000 1.381 36 H HN 0.266 nan 8.280 nan 0.000 0.581 37 F N -0.353 119.721 119.950 0.207 0.000 2.704 37 F HA 0.172 4.699 4.527 -0.000 0.000 0.304 37 F C 0.919 176.738 175.800 0.031 0.000 1.094 37 F CA -0.380 57.694 58.000 0.123 0.000 1.275 37 F CB -0.224 38.835 39.000 0.097 0.000 1.073 37 F HN 0.022 nan 8.300 nan 0.000 0.586 38 N N 1.274 120.060 118.700 0.143 0.000 2.740 38 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 38 N C -1.094 174.501 175.510 0.142 0.000 1.062 38 N CA 0.409 53.492 53.050 0.054 0.000 0.704 38 N CB -1.348 37.147 38.487 0.014 0.000 0.968 38 N HN 0.269 nan 8.380 nan 0.000 0.547 39 L N -0.279 121.078 121.223 0.225 0.000 2.362 39 L HA 0.646 4.985 4.340 -0.000 0.000 0.271 39 L C 0.523 177.664 176.870 0.452 0.000 1.002 39 L CA -0.622 54.371 54.840 0.254 0.000 0.818 39 L CB 2.171 44.331 42.059 0.169 0.000 1.298 39 L HN 0.271 nan 8.230 nan 0.000 0.420 40 T N -3.602 111.335 114.554 0.639 0.000 2.893 40 T HA 0.268 4.617 4.350 -0.000 0.000 0.291 40 T C 0.849 175.891 174.700 0.570 0.000 1.028 40 T CA -0.050 62.333 62.100 0.472 0.000 0.995 40 T CB 1.746 70.761 68.868 0.245 0.000 1.051 40 T HN 0.709 nan 8.240 nan 0.000 0.470 41 T N -0.624 114.132 114.554 0.337 0.000 2.962 41 T HA -0.100 4.249 4.350 -0.000 0.000 0.270 41 T C 2.002 176.786 174.700 0.139 0.000 1.088 41 T CA 1.308 63.541 62.100 0.223 0.000 1.127 41 T CB -0.798 67.960 68.868 -0.185 0.000 0.883 41 T HN 0.776 nan 8.240 nan 0.000 0.493 42 S N 1.112 116.859 115.700 0.079 0.000 2.461 42 S HA 0.142 4.612 4.470 -0.000 0.000 0.228 42 S C 2.056 176.639 174.600 -0.028 0.000 1.005 42 S CA -0.078 58.133 58.200 0.018 0.000 0.942 42 S CB -0.215 62.990 63.200 0.009 0.000 0.776 42 S HN 0.540 nan 8.310 nan 0.000 0.514 43 R N -0.211 120.228 120.500 -0.102 0.000 2.287 43 R HA 0.294 4.634 4.340 -0.000 0.000 0.197 43 R C -0.341 175.716 176.300 -0.405 0.000 0.900 43 R CA 0.251 56.164 56.100 -0.312 0.000 1.052 43 R CB 0.297 30.289 30.300 -0.512 0.000 1.117 43 R HN 0.510 nan 8.270 nan 0.000 0.568 44 H N -0.288 118.827 119.070 0.075 0.000 2.495 44 H HA 0.213 4.768 4.556 -0.000 0.000 0.348 44 H C -0.653 174.710 175.328 0.059 0.000 1.113 44 H CA -0.901 55.136 56.048 -0.019 0.000 1.195 44 H CB 1.178 30.823 29.762 -0.196 0.000 1.521 44 H HN -0.161 nan 8.280 nan 0.000 0.509 45 N N 3.447 122.207 118.700 0.100 0.000 2.482 45 N HA -0.009 4.731 4.740 -0.000 0.000 0.242 45 N C 0.024 175.613 175.510 0.131 0.000 1.100 45 N CA 0.090 53.213 53.050 0.122 0.000 0.946 45 N CB -0.016 38.497 38.487 0.043 0.000 1.227 45 N HN 0.486 nan 8.380 nan 0.000 0.508 46 F N 4.040 124.082 119.950 0.154 0.000 2.113 46 F HA 0.036 4.563 4.527 -0.000 0.000 0.297 46 F C -0.512 175.395 175.800 0.177 0.000 1.103 46 F CA 0.971 59.125 58.000 0.257 0.000 1.248 46 F CB -1.060 38.149 39.000 0.349 0.000 0.999 46 F HN 0.474 nan 8.300 nan 0.000 0.475 47 P HA -0.121 nan 4.420 nan 0.000 0.218 47 P C 1.375 178.720 177.300 0.076 0.000 1.149 47 P CA 1.944 65.142 63.100 0.164 0.000 0.817 47 P CB -0.159 31.608 31.700 0.112 0.000 0.785 48 A N -0.765 122.074 122.820 0.032 0.000 1.930 48 A HA -0.107 4.212 4.320 -0.000 0.000 0.217 48 A C 2.143 179.653 177.584 -0.124 0.000 1.175 48 A CA 1.290 53.307 52.037 -0.032 0.000 0.627 48 A CB -1.474 17.507 19.000 -0.033 0.000 0.815 48 A HN 0.118 nan 8.150 nan 0.000 0.443 49 L N -2.837 118.237 121.223 -0.249 0.000 2.162 49 L HA 0.065 4.405 4.340 -0.000 0.000 0.205 49 L C 1.355 177.800 176.870 -0.709 0.000 1.086 49 L CA 0.928 55.400 54.840 -0.613 0.000 0.778 49 L CB -0.097 41.324 42.059 -1.064 0.000 0.928 49 L HN 0.412 nan 8.230 nan 0.000 0.446 50 F N -1.669 118.299 119.950 0.030 0.000 2.798 50 F HA 0.303 4.830 4.527 -0.000 0.000 0.328 50 F C 1.964 177.807 175.800 0.072 0.000 1.098 50 F CA -0.140 57.894 58.000 0.057 0.000 1.172 50 F CB -0.424 38.632 39.000 0.093 0.000 1.072 50 F HN -0.159 nan 8.300 nan 0.000 0.555 51 G N 0.462 109.367 108.800 0.174 0.000 2.471 51 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 51 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 51 G C 1.264 176.222 174.900 0.096 0.000 1.125 51 G CA 1.213 46.392 45.100 0.131 0.000 0.775 51 G HN 0.405 nan 8.290 nan 0.000 0.548 52 D N 0.280 120.735 120.400 0.091 0.000 2.339 52 D HA 0.022 4.662 4.640 -0.000 0.000 0.217 52 D C 0.786 177.144 176.300 0.096 0.000 1.050 52 D CA -0.252 53.794 54.000 0.075 0.000 0.856 52 D CB -0.273 40.564 40.800 0.061 0.000 0.922 52 D HN 0.092 nan 8.370 nan 0.000 0.518 53 V N 1.452 121.444 119.914 0.129 0.000 2.529 53 V HA 0.009 4.129 4.120 -0.000 0.000 0.292 53 V C 1.259 177.388 176.094 0.058 0.000 1.028 53 V CA 0.353 62.734 62.300 0.136 0.000 1.074 53 V CB 1.350 33.277 31.823 0.175 0.000 0.958 53 V HN 0.073 nan 8.190 nan 0.000 0.481 54 K N 3.487 123.903 120.400 0.028 0.000 2.474 54 K HA 0.295 4.614 4.320 -0.000 0.000 0.204 54 K C -0.416 175.881 176.600 -0.505 0.000 1.220 54 K CA 0.430 56.576 56.287 -0.235 0.000 0.966 54 K CB 0.841 33.154 32.500 -0.312 0.000 1.049 54 K HN 0.510 nan 8.250 nan 0.000 0.554 55 F N 0.837 120.858 119.950 0.118 0.000 2.518 55 F HA 0.377 4.904 4.527 -0.000 0.000 0.323 55 F C -0.249 175.642 175.800 0.152 0.000 1.129 55 F CA -1.108 56.983 58.000 0.151 0.000 0.920 55 F CB 1.989 41.096 39.000 0.179 0.000 1.160 55 F HN -0.442 nan 8.300 nan 0.000 0.440 56 V N 2.561 122.645 119.914 0.284 0.000 2.531 56 V HA 0.371 4.490 4.120 -0.000 0.000 0.301 56 V C -0.849 175.349 176.094 0.173 0.000 1.034 56 V CA -0.871 61.550 62.300 0.202 0.000 0.865 56 V CB 1.864 33.761 31.823 0.123 0.000 0.995 56 V HN 0.932 nan 8.190 nan 0.000 0.424 57 C N 6.608 125.965 119.300 0.096 0.000 2.329 57 C HA 0.869 5.329 4.460 -0.000 0.000 0.329 57 C C -0.031 174.883 174.990 -0.127 0.000 1.275 57 C CA -0.261 58.677 59.018 -0.133 0.000 1.726 57 C CB 0.329 27.682 27.740 -0.646 0.000 2.291 57 C HN 0.907 nan 8.230 nan 0.000 0.514 58 V N 4.321 124.165 119.914 -0.117 0.000 2.769 58 V HA 1.088 5.208 4.120 -0.000 0.000 0.312 58 V C -0.125 175.884 176.094 -0.140 0.000 1.061 58 V CA 0.247 62.517 62.300 -0.051 0.000 0.931 58 V CB 1.393 33.284 31.823 0.112 0.000 1.010 58 V HN 1.330 nan 8.190 nan 0.000 0.433 59 G N 1.271 109.902 108.800 -0.283 0.000 2.576 59 G HA2 0.562 4.522 3.960 -0.000 0.000 0.290 59 G HA3 0.562 4.522 3.960 -0.000 0.000 0.290 59 G C 0.328 174.687 174.900 -0.902 0.000 1.442 59 G CA -0.023 44.781 45.100 -0.494 0.000 0.792 59 G HN 1.250 nan 8.290 nan 0.000 0.491 60 G N -0.347 108.038 108.800 -0.692 0.000 2.404 60 G HA2 0.161 4.121 3.960 -0.000 0.000 0.215 60 G HA3 0.161 4.121 3.960 -0.000 0.000 0.215 60 G C 1.104 175.881 174.900 -0.205 0.000 1.174 60 G CA 1.592 46.420 45.100 -0.453 0.000 0.780 60 G HN 1.261 nan 8.290 nan 0.000 0.537 61 S N 0.983 116.602 115.700 -0.136 0.000 2.465 61 S HA 0.420 4.890 4.470 -0.000 0.000 0.279 61 S C -1.244 173.347 174.600 -0.013 0.000 1.201 61 S CA -1.367 56.802 58.200 -0.052 0.000 1.053 61 S CB 1.714 64.892 63.200 -0.037 0.000 0.953 61 S HN -0.053 nan 8.310 nan 0.000 0.488 62 P HA -0.099 nan 4.420 nan 0.000 0.218 62 P C 1.552 178.915 177.300 0.105 0.000 1.149 62 P CA 1.062 64.221 63.100 0.098 0.000 0.817 62 P CB -0.003 31.758 31.700 0.102 0.000 0.785 63 S N -0.573 115.158 115.700 0.051 0.000 2.406 63 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 63 S C 2.171 176.775 174.600 0.005 0.000 1.020 63 S CA 0.686 58.901 58.200 0.026 0.000 0.965 63 S CB -0.762 62.446 63.200 0.013 0.000 0.798 63 S HN -0.074 nan 8.310 nan 0.000 0.488 64 R N 1.396 121.900 120.500 0.007 0.000 2.075 64 R HA 0.137 4.476 4.340 -0.000 0.000 0.232 64 R C 2.134 178.455 176.300 0.035 0.000 1.126 64 R CA 1.764 57.868 56.100 0.006 0.000 0.963 64 R CB -0.791 29.498 30.300 -0.017 0.000 0.858 64 R HN 0.353 nan 8.270 nan 0.000 0.435 65 M N 0.508 120.137 119.600 0.048 0.000 2.229 65 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 65 M C 2.029 178.379 176.300 0.083 0.000 1.063 65 M CA 1.528 56.896 55.300 0.113 0.000 1.114 65 M CB -0.889 31.793 32.600 0.137 0.000 1.387 65 M HN 0.175 nan 8.290 nan 0.000 0.420 66 K N 0.340 120.693 120.400 -0.079 0.000 2.057 66 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 66 K C 2.048 178.456 176.600 -0.319 0.000 1.050 66 K CA 1.281 57.271 56.287 -0.494 0.000 0.935 66 K CB -0.020 32.171 32.500 -0.515 0.000 0.715 66 K HN 0.204 nan 8.250 nan 0.000 0.439 67 A N 0.955 123.687 122.820 -0.148 0.000 1.892 67 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 67 A C 2.015 179.541 177.584 -0.096 0.000 1.188 67 A CA 1.681 53.654 52.037 -0.107 0.000 0.631 67 A CB -0.956 18.022 19.000 -0.037 0.000 0.822 67 A HN 0.524 nan 8.150 nan 0.000 0.447 68 F N -0.001 119.866 119.950 -0.139 0.000 2.069 68 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 68 F C 1.923 177.629 175.800 -0.156 0.000 1.113 68 F CA 2.010 59.947 58.000 -0.106 0.000 1.214 68 F CB -0.351 38.617 39.000 -0.052 0.000 0.978 68 F HN 0.206 nan 8.300 nan 0.000 0.474 69 I N 0.691 121.142 120.570 -0.198 0.000 2.286 69 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 69 I C 2.472 178.183 176.117 -0.676 0.000 1.115 69 I CA 1.430 62.503 61.300 -0.378 0.000 1.392 69 I CB -0.542 37.299 38.000 -0.264 0.000 1.065 69 I HN 0.084 nan 8.210 nan 0.000 0.418 70 R N -0.822 119.258 120.500 -0.699 0.000 2.073 70 R HA -0.221 4.119 4.340 -0.000 0.000 0.234 70 R C 2.514 178.610 176.300 -0.340 0.000 1.134 70 R CA 1.722 57.458 56.100 -0.608 0.000 0.952 70 R CB -1.318 28.756 30.300 -0.375 0.000 0.850 70 R HN 0.505 nan 8.270 nan 0.000 0.433 71 C N 0.566 119.676 119.300 -0.317 0.000 2.388 71 C HA -0.129 4.330 4.460 -0.000 0.000 0.277 71 C C 2.692 177.509 174.990 -0.289 0.000 1.210 71 C CA 0.994 59.857 59.018 -0.258 0.000 1.743 71 C CB -0.863 26.723 27.740 -0.257 0.000 2.047 71 C HN 0.315 nan 8.230 nan 0.000 0.458 72 V N 1.366 121.000 119.914 -0.467 0.000 2.287 72 V HA -0.081 4.039 4.120 -0.000 0.000 0.248 72 V C 2.789 178.766 176.094 -0.195 0.000 1.053 72 V CA 2.413 64.478 62.300 -0.391 0.000 1.027 72 V CB -1.549 29.950 31.823 -0.541 0.000 0.646 72 V HN 0.769 nan 8.190 nan 0.000 0.447 73 G N -0.478 108.227 108.800 -0.157 0.000 2.491 73 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.218 73 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.218 73 G C 1.782 176.687 174.900 0.009 0.000 1.180 73 G CA 1.291 46.402 45.100 0.018 0.000 0.774 73 G HN 0.634 nan 8.290 nan 0.000 0.562 74 A N 0.683 123.489 122.820 -0.024 0.000 1.858 74 A HA -0.041 4.278 4.320 -0.000 0.000 0.216 74 A C 2.183 179.747 177.584 -0.033 0.000 1.190 74 A CA 1.946 53.972 52.037 -0.018 0.000 0.617 74 A CB -0.500 18.485 19.000 -0.026 0.000 0.827 74 A HN 0.376 nan 8.150 nan 0.000 0.443 75 E N -0.113 120.051 120.200 -0.060 0.000 2.114 75 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 75 E C 1.652 178.217 176.600 -0.059 0.000 1.008 75 E CA 1.345 57.711 56.400 -0.058 0.000 0.810 75 E CB -0.351 29.300 29.700 -0.082 0.000 0.739 75 E HN 0.662 nan 8.360 nan 0.000 0.456 76 L N -0.275 120.912 121.223 -0.059 0.000 2.591 76 L HA 0.124 4.464 4.340 -0.000 0.000 0.228 76 L C 1.361 178.216 176.870 -0.025 0.000 1.133 76 L CA 0.306 55.117 54.840 -0.049 0.000 0.880 76 L CB -0.217 41.814 42.059 -0.046 0.000 1.033 76 L HN 0.207 nan 8.230 nan 0.000 0.450 77 G N 0.884 109.673 108.800 -0.018 0.000 2.187 77 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.261 77 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.261 77 G C 0.706 175.606 174.900 0.000 0.000 1.000 77 G CA 0.488 45.584 45.100 -0.008 0.000 0.718 77 G HN 0.428 nan 8.290 nan 0.000 0.519 78 L N -0.296 120.934 121.223 0.011 0.000 2.592 78 L HA 0.273 4.613 4.340 -0.000 0.000 0.227 78 L C 1.100 177.985 176.870 0.025 0.000 1.127 78 L CA -0.216 54.635 54.840 0.018 0.000 0.884 78 L CB 0.092 42.172 42.059 0.034 0.000 1.065 78 L HN 0.167 nan 8.230 nan 0.000 0.457 79 D N 0.628 121.049 120.400 0.036 0.000 2.382 79 D HA 0.091 4.731 4.640 -0.000 0.000 0.245 79 D C -0.177 176.125 176.300 0.004 0.000 1.120 79 D CA -0.180 53.854 54.000 0.058 0.000 0.890 79 D CB 0.877 41.716 40.800 0.066 0.000 1.201 79 D HN 0.249 nan 8.370 nan 0.000 0.433 80 C N 3.271 122.554 119.300 -0.028 0.000 2.301 80 C HA 0.598 5.057 4.460 -0.000 0.000 0.313 80 C C -2.457 172.517 174.990 -0.027 0.000 1.121 80 C CA -2.372 56.612 59.018 -0.056 0.000 1.507 80 C CB -0.120 27.547 27.740 -0.121 0.000 1.975 80 C HN 0.411 nan 8.230 nan 0.000 0.425 81 P HA 0.266 nan 4.420 nan 0.000 0.261 81 P C 1.219 178.515 177.300 -0.007 0.000 1.173 81 P CA 2.075 65.177 63.100 0.003 0.000 0.760 81 P CB 0.287 31.988 31.700 0.001 0.000 0.783 82 G N 1.307 110.107 108.800 0.001 0.000 2.179 82 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 82 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 82 G C 0.337 175.228 174.900 -0.015 0.000 1.010 82 G CA 0.181 45.279 45.100 -0.003 0.000 0.736 82 G HN 0.733 nan 8.290 nan 0.000 0.513 83 R N -0.722 119.760 120.500 -0.030 0.000 3.076 83 R HA 0.572 4.912 4.340 -0.000 0.000 0.239 83 R C -1.566 174.685 176.300 -0.082 0.000 1.392 83 R CA -0.698 55.364 56.100 -0.065 0.000 1.044 83 R CB 0.977 31.216 30.300 -0.102 0.000 1.389 83 R HN 0.080 nan 8.270 nan 0.000 0.498 84 D N 0.056 120.376 120.400 -0.133 0.000 2.217 84 D HA 0.254 4.893 4.640 -0.000 0.000 0.243 84 D C -1.472 174.690 176.300 -0.230 0.000 1.054 84 D CA -0.155 53.795 54.000 -0.082 0.000 0.838 84 D CB 0.741 41.523 40.800 -0.030 0.000 1.162 84 D HN 0.268 nan 8.370 nan 0.000 0.472 85 Y N 4.095 124.415 120.300 0.034 0.000 2.595 85 Y HA 0.302 4.852 4.550 -0.000 0.000 0.336 85 Y C -1.634 174.395 175.900 0.215 0.000 0.996 85 Y CA -1.999 56.156 58.100 0.092 0.000 1.260 85 Y CB 0.950 39.415 38.460 0.009 0.000 1.108 85 Y HN 0.182 nan 8.280 nan 0.000 0.509 86 P HA -0.020 nan 4.420 nan 0.000 0.271 86 P C -0.343 177.106 177.300 0.248 0.000 1.218 86 P CA -0.336 62.898 63.100 0.223 0.000 0.780 86 P CB 0.934 32.694 31.700 0.101 0.000 0.901 87 N N 2.289 121.075 118.700 0.142 0.000 2.416 87 N HA 0.030 4.770 4.740 -0.000 0.000 0.265 87 N C 1.113 176.547 175.510 -0.126 0.000 1.195 87 N CA 0.117 53.056 53.050 -0.185 0.000 0.943 87 N CB -0.419 38.000 38.487 -0.114 0.000 1.115 87 N HN 0.287 nan 8.380 nan 0.000 0.481 88 I N 1.774 122.239 120.570 -0.175 0.000 2.454 88 I HA -0.270 3.900 4.170 -0.000 0.000 0.254 88 I C 1.447 177.513 176.117 -0.084 0.000 1.156 88 I CA 0.808 62.057 61.300 -0.086 0.000 1.433 88 I CB -0.021 37.958 38.000 -0.034 0.000 1.082 88 I HN 0.555 nan 8.210 nan 0.000 0.432 89 C N 1.329 120.562 119.300 -0.111 0.000 2.613 89 C HA 0.429 4.888 4.460 -0.000 0.000 0.273 89 C C 1.563 176.551 174.990 -0.004 0.000 1.304 89 C CA -1.058 57.945 59.018 -0.024 0.000 1.702 89 C CB -1.988 25.764 27.740 0.019 0.000 1.792 89 C HN 0.416 nan 8.230 nan 0.000 0.588 90 A N 0.565 123.375 122.820 -0.017 0.000 2.587 90 A HA 0.385 4.705 4.320 -0.000 0.000 0.235 90 A C 1.485 179.075 177.584 0.011 0.000 1.044 90 A CA 1.343 53.383 52.037 0.004 0.000 0.754 90 A CB -0.421 18.587 19.000 0.014 0.000 0.968 90 A HN 1.496 nan 8.150 nan 0.000 0.509 91 G N 0.467 109.273 108.800 0.009 0.000 2.234 91 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.235 91 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.235 91 G C 0.569 175.458 174.900 -0.018 0.000 0.997 91 G CA 0.947 46.047 45.100 0.000 0.000 0.623 91 G HN 1.855 nan 8.290 nan 0.000 0.514 92 T N 0.192 114.740 114.554 -0.009 0.000 2.916 92 T HA 0.547 4.897 4.350 -0.000 0.000 0.292 92 T C -0.138 174.565 174.700 0.006 0.000 1.055 92 T CA 0.548 62.638 62.100 -0.017 0.000 1.009 92 T CB 1.717 70.567 68.868 -0.030 0.000 1.118 92 T HN 0.339 nan 8.240 nan 0.000 0.497 93 D N 1.340 121.739 120.400 -0.002 0.000 2.535 93 D HA 0.202 4.842 4.640 -0.000 0.000 0.229 93 D C 1.362 177.636 176.300 -0.044 0.000 1.238 93 D CA -0.363 53.635 54.000 -0.004 0.000 0.824 93 D CB 0.234 41.034 40.800 -0.000 0.000 1.045 93 D HN 0.189 nan 8.370 nan 0.000 0.500 94 R N -0.106 120.353 120.500 -0.069 0.000 2.062 94 R HA 0.099 4.438 4.340 -0.000 0.000 0.229 94 R C -0.078 175.895 176.300 -0.544 0.000 1.128 94 R CA 1.035 56.962 56.100 -0.288 0.000 0.960 94 R CB -0.411 29.775 30.300 -0.190 0.000 0.855 94 R HN 0.278 nan 8.270 nan 0.000 0.432 95 Y N -1.649 118.751 120.300 0.166 0.000 2.588 95 Y HA 0.612 5.162 4.550 -0.000 0.000 0.343 95 Y C -0.361 175.575 175.900 0.059 0.000 1.065 95 Y CA -1.452 56.739 58.100 0.150 0.000 1.038 95 Y CB 1.677 40.310 38.460 0.289 0.000 1.297 95 Y HN -0.002 nan 8.280 nan 0.000 0.467 96 A N 2.880 125.795 122.820 0.159 0.000 2.340 96 A HA 0.899 5.219 4.320 -0.000 0.000 0.331 96 A C -1.062 176.398 177.584 -0.207 0.000 1.140 96 A CA -0.760 51.238 52.037 -0.066 0.000 0.801 96 A CB 1.452 20.444 19.000 -0.014 0.000 1.234 96 A HN 0.801 nan 8.150 nan 0.000 0.469 97 M N 2.003 121.296 119.600 -0.512 0.000 2.277 97 M HA 0.616 5.095 4.480 -0.000 0.000 0.282 97 M C -2.354 173.602 176.300 -0.573 0.000 1.074 97 M CA -0.305 54.736 55.300 -0.432 0.000 0.954 97 M CB 1.554 33.903 32.600 -0.418 0.000 1.672 97 M HN 0.746 nan 8.290 nan 0.000 0.471 98 Y N 2.231 122.561 120.300 0.049 0.000 2.545 98 Y HA 0.648 5.198 4.550 -0.000 0.000 0.348 98 Y C -0.738 175.244 175.900 0.137 0.000 1.002 98 Y CA -0.812 57.352 58.100 0.106 0.000 1.039 98 Y CB 2.054 40.575 38.460 0.101 0.000 1.271 98 Y HN 0.544 nan 8.280 nan 0.000 0.467 99 K N 1.328 121.930 120.400 0.336 0.000 2.427 99 K HA 0.789 5.108 4.320 -0.000 0.000 0.252 99 K C -2.255 174.514 176.600 0.281 0.000 0.931 99 K CA -0.839 55.610 56.287 0.271 0.000 0.793 99 K CB 2.468 35.108 32.500 0.233 0.000 1.211 99 K HN 0.554 nan 8.250 nan 0.000 0.426 100 V N 4.588 124.643 119.914 0.236 0.000 2.612 100 V HA 0.554 4.673 4.120 -0.000 0.000 0.301 100 V C 0.393 176.575 176.094 0.146 0.000 1.059 100 V CA 0.808 63.236 62.300 0.213 0.000 0.886 100 V CB 0.851 32.847 31.823 0.287 0.000 1.007 100 V HN 1.130 nan 8.190 nan 0.000 0.426 101 G N 8.414 117.280 108.800 0.111 0.000 2.652 101 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.318 101 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.318 101 G C -1.348 173.627 174.900 0.125 0.000 1.295 101 G CA 0.532 45.688 45.100 0.093 0.000 0.999 101 G HN 0.778 nan 8.290 nan 0.000 0.548 102 P HA 0.343 nan 4.420 nan 0.000 0.256 102 P C -0.166 177.291 177.300 0.262 0.000 1.384 102 P CA 0.310 63.525 63.100 0.191 0.000 0.879 102 P CB 0.070 31.896 31.700 0.210 0.000 1.403 103 V N 1.105 121.164 119.914 0.241 0.000 2.495 103 V HA 0.380 4.500 4.120 -0.000 0.000 0.298 103 V C -0.101 176.147 176.094 0.256 0.000 1.031 103 V CA -0.906 61.563 62.300 0.281 0.000 0.871 103 V CB 2.200 34.166 31.823 0.239 0.000 0.988 103 V HN -0.078 nan 8.190 nan 0.000 0.432 104 L N 3.549 124.927 121.223 0.257 0.000 2.346 104 L HA 0.779 5.119 4.340 -0.000 0.000 0.276 104 L C -0.091 176.910 176.870 0.219 0.000 1.006 104 L CA 0.307 55.272 54.840 0.207 0.000 0.817 104 L CB 2.177 44.315 42.059 0.131 0.000 1.272 104 L HN 0.717 nan 8.230 nan 0.000 0.421 105 S N 3.196 119.028 115.700 0.221 0.000 2.502 105 S HA 0.897 5.367 4.470 -0.000 0.000 0.304 105 S C -1.404 173.267 174.600 0.119 0.000 1.097 105 S CA -0.464 57.865 58.200 0.214 0.000 1.045 105 S CB 1.119 64.543 63.200 0.373 0.000 1.019 105 S HN 0.400 nan 8.310 nan 0.000 0.481 106 V N 4.050 123.991 119.914 0.045 0.000 2.686 106 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 106 V C 0.090 176.197 176.094 0.023 0.000 1.065 106 V CA -0.963 61.334 62.300 -0.005 0.000 0.894 106 V CB 1.791 33.574 31.823 -0.067 0.000 1.004 106 V HN 0.962 nan 8.190 nan 0.000 0.424 107 S N 1.802 117.543 115.700 0.069 0.000 2.632 107 S HA 0.559 5.029 4.470 -0.000 0.000 0.271 107 S C 0.278 174.998 174.600 0.200 0.000 1.260 107 S CA 0.097 58.327 58.200 0.050 0.000 1.010 107 S CB 1.047 64.305 63.200 0.096 0.000 0.965 107 S HN 1.203 nan 8.310 nan 0.000 0.534 108 H N -1.002 118.189 119.070 0.201 0.000 3.540 108 H HA 0.508 5.064 4.556 -0.000 0.000 0.259 108 H C 0.932 176.431 175.328 0.286 0.000 1.197 108 H CA -0.368 55.836 56.048 0.261 0.000 1.136 108 H CB -0.551 29.255 29.762 0.074 0.000 1.605 108 H HN 1.199 nan 8.280 nan 0.000 0.657 109 G N 1.147 110.115 108.800 0.279 0.000 2.645 109 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 109 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 109 G C -0.394 174.669 174.900 0.271 0.000 1.322 109 G CA -0.021 45.200 45.100 0.202 0.000 0.898 109 G HN 0.420 nan 8.290 nan 0.000 0.573 110 M N 1.132 120.830 119.600 0.163 0.000 2.243 110 M HA 0.589 5.068 4.480 -0.000 0.000 0.324 110 M C 0.439 176.804 176.300 0.108 0.000 1.031 110 M CA 0.669 56.049 55.300 0.133 0.000 0.949 110 M CB 1.607 34.246 32.600 0.065 0.000 1.615 110 M HN 2.457 nan 8.290 nan 0.000 0.430 111 G N 2.169 111.022 108.800 0.089 0.000 2.617 111 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 111 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 111 G C 0.065 174.982 174.900 0.029 0.000 1.214 111 G CA -1.166 43.972 45.100 0.064 0.000 0.796 111 G HN 0.571 nan 8.290 nan 0.000 0.654 112 I N 1.411 121.998 120.570 0.028 0.000 2.113 112 I HA -0.163 4.006 4.170 -0.000 0.000 0.242 112 I C 0.622 176.759 176.117 0.033 0.000 1.057 112 I CA 2.474 63.780 61.300 0.011 0.000 1.314 112 I CB -2.176 35.873 38.000 0.082 0.000 1.022 112 I HN 0.467 nan 8.210 nan 0.000 0.408 113 P HA -0.110 nan 4.420 nan 0.000 0.215 113 P C 2.182 179.524 177.300 0.070 0.000 1.153 113 P CA 1.753 64.895 63.100 0.069 0.000 0.853 113 P CB -0.011 31.728 31.700 0.065 0.000 0.788 114 S N -1.125 114.628 115.700 0.090 0.000 2.355 114 S HA -0.118 4.352 4.470 -0.000 0.000 0.222 114 S C 1.862 176.576 174.600 0.190 0.000 1.031 114 S CA 0.775 59.078 58.200 0.172 0.000 0.993 114 S CB -0.936 62.374 63.200 0.185 0.000 0.859 114 S HN -0.003 nan 8.310 nan 0.000 0.453 115 I N 0.482 121.079 120.570 0.046 0.000 2.394 115 I HA -0.103 4.066 4.170 -0.000 0.000 0.251 115 I C 2.439 178.526 176.117 -0.050 0.000 1.136 115 I CA 1.189 62.446 61.300 -0.072 0.000 1.425 115 I CB -0.367 37.414 38.000 -0.363 0.000 1.079 115 I HN 0.343 nan 8.210 nan 0.000 0.425 116 S N 1.011 116.702 115.700 -0.016 0.000 2.353 116 S HA -0.202 4.268 4.470 -0.000 0.000 0.222 116 S C 1.954 176.611 174.600 0.095 0.000 1.035 116 S CA 1.762 59.979 58.200 0.030 0.000 1.025 116 S CB -0.368 62.887 63.200 0.091 0.000 0.902 116 S HN 0.465 nan 8.310 nan 0.000 0.440 117 I N 1.561 122.161 120.570 0.050 0.000 2.163 117 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 117 I C 2.743 178.776 176.117 -0.140 0.000 1.085 117 I CA 1.570 62.852 61.300 -0.030 0.000 1.347 117 I CB -0.393 37.535 38.000 -0.120 0.000 1.044 117 I HN 0.407 nan 8.210 nan 0.000 0.408 118 M N 0.861 120.299 119.600 -0.271 0.000 2.080 118 M HA -0.230 4.250 4.480 -0.000 0.000 0.260 118 M C 2.355 178.572 176.300 -0.138 0.000 1.068 118 M CA 2.109 57.129 55.300 -0.468 0.000 1.109 118 M CB -0.608 31.614 32.600 -0.629 0.000 1.342 118 M HN 0.226 nan 8.290 nan 0.000 0.405 119 L N -1.200 119.972 121.223 -0.084 0.000 2.056 119 L HA -0.253 4.087 4.340 -0.000 0.000 0.207 119 L C 2.654 179.458 176.870 -0.109 0.000 1.078 119 L CA 1.015 55.808 54.840 -0.077 0.000 0.749 119 L CB -1.127 40.860 42.059 -0.121 0.000 0.901 119 L HN 0.394 nan 8.230 nan 0.000 0.433 120 H N 0.337 119.346 119.070 -0.102 0.000 2.290 120 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 120 H C 2.170 177.431 175.328 -0.112 0.000 1.087 120 H CA 1.877 57.863 56.048 -0.102 0.000 1.291 120 H CB 0.079 29.787 29.762 -0.091 0.000 1.369 120 H HN 0.465 nan 8.280 nan 0.000 0.492 121 E N 0.193 120.368 120.200 -0.043 0.000 2.106 121 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 121 E C 2.314 178.980 176.600 0.111 0.000 0.984 121 E CA 0.480 56.794 56.400 -0.143 0.000 0.806 121 E CB -0.041 29.265 29.700 -0.656 0.000 0.750 121 E HN 0.130 nan 8.360 nan 0.000 0.458 122 L N 1.146 122.499 121.223 0.217 0.000 2.027 122 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 122 L C 2.040 178.953 176.870 0.071 0.000 1.074 122 L CA 1.491 56.485 54.840 0.257 0.000 0.745 122 L CB -0.222 41.943 42.059 0.176 0.000 0.898 122 L HN 0.077 nan 8.230 nan 0.000 0.433 123 I N -0.550 120.015 120.570 -0.009 0.000 2.179 123 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 123 I C 2.446 178.510 176.117 -0.089 0.000 1.088 123 I CA 1.418 62.680 61.300 -0.063 0.000 1.357 123 I CB -0.397 37.528 38.000 -0.126 0.000 1.051 123 I HN 0.246 nan 8.210 nan 0.000 0.409 124 K N 0.617 120.933 120.400 -0.139 0.000 2.057 124 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 124 K C 2.188 178.568 176.600 -0.367 0.000 1.049 124 K CA 1.408 57.485 56.287 -0.350 0.000 0.931 124 K CB -0.383 31.915 32.500 -0.336 0.000 0.714 124 K HN 0.314 nan 8.250 nan 0.000 0.440 125 L N 1.354 122.556 121.223 -0.035 0.000 2.013 125 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 125 L C 2.084 179.045 176.870 0.152 0.000 1.073 125 L CA 1.432 56.376 54.840 0.173 0.000 0.753 125 L CB -0.186 42.009 42.059 0.225 0.000 0.890 125 L HN 0.164 nan 8.230 nan 0.000 0.432 126 L N -1.404 119.857 121.223 0.064 0.000 2.093 126 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 126 L C 2.535 179.449 176.870 0.074 0.000 1.085 126 L CA 1.360 56.248 54.840 0.081 0.000 0.755 126 L CB -0.777 41.306 42.059 0.039 0.000 0.904 126 L HN 0.372 nan 8.230 nan 0.000 0.435 127 Y N -0.089 120.143 120.300 -0.114 0.000 2.114 127 Y HA -0.320 4.229 4.550 -0.000 0.000 0.284 127 Y C 2.520 178.387 175.900 -0.055 0.000 1.143 127 Y CA 1.603 59.618 58.100 -0.142 0.000 1.135 127 Y CB -0.407 37.889 38.460 -0.272 0.000 0.980 127 Y HN 0.017 nan 8.280 nan 0.000 0.499 128 Y N 0.137 120.388 120.300 -0.082 0.000 2.207 128 Y HA -0.131 4.419 4.550 -0.000 0.000 0.287 128 Y C 2.636 178.510 175.900 -0.042 0.000 1.156 128 Y CA 0.737 58.712 58.100 -0.209 0.000 1.182 128 Y CB -1.410 36.771 38.460 -0.465 0.000 0.979 128 Y HN 0.283 nan 8.280 nan 0.000 0.521 129 A N -0.130 122.856 122.820 0.277 0.000 2.209 129 A HA -0.022 4.297 4.320 -0.000 0.000 0.212 129 A C 1.201 178.860 177.584 0.125 0.000 1.158 129 A CA 0.507 52.726 52.037 0.303 0.000 0.742 129 A CB -0.672 18.579 19.000 0.419 0.000 0.790 129 A HN 0.466 nan 8.150 nan 0.000 0.472 130 R N -2.329 118.171 120.500 -0.000 0.000 3.641 130 R HA -0.172 4.168 4.340 -0.000 0.000 0.286 130 R C -0.338 175.960 176.300 -0.003 0.000 1.153 130 R CA 0.392 56.458 56.100 -0.058 0.000 0.775 130 R CB -3.096 27.176 30.300 -0.046 0.000 1.215 130 R HN 0.554 nan 8.270 nan 0.000 0.474 131 C N 0.857 120.173 119.300 0.027 0.000 2.689 131 C HA 0.402 4.862 4.460 -0.000 0.000 0.409 131 C C 1.371 176.366 174.990 0.008 0.000 1.293 131 C CA 0.212 59.249 59.018 0.033 0.000 2.136 131 C CB 0.901 28.672 27.740 0.052 0.000 2.719 131 C HN 0.620 nan 8.230 nan 0.000 0.644 132 S N 0.864 116.561 115.700 -0.005 0.000 2.579 132 S HA 0.534 5.003 4.470 -0.000 0.000 0.272 132 S C -0.563 174.013 174.600 -0.040 0.000 1.141 132 S CA -0.580 57.610 58.200 -0.016 0.000 0.843 132 S CB 0.868 64.062 63.200 -0.010 0.000 1.122 132 S HN 0.968 nan 8.310 nan 0.000 0.468 133 N N -0.133 118.539 118.700 -0.046 0.000 2.705 133 N HA -0.148 4.592 4.740 -0.000 0.000 0.255 133 N C -0.814 174.619 175.510 -0.128 0.000 1.008 133 N CA 0.727 53.734 53.050 -0.071 0.000 0.742 133 N CB -1.445 37.003 38.487 -0.064 0.000 0.906 133 N HN 0.722 nan 8.380 nan 0.000 0.541 134 V N 0.808 120.658 119.914 -0.107 0.000 2.509 134 V HA 0.422 4.542 4.120 -0.000 0.000 0.284 134 V C 0.935 176.957 176.094 -0.119 0.000 1.047 134 V CA -0.303 61.914 62.300 -0.138 0.000 0.952 134 V CB 1.805 33.587 31.823 -0.068 0.000 0.988 134 V HN 0.323 nan 8.190 nan 0.000 0.469 135 T N 6.076 120.535 114.554 -0.158 0.000 2.794 135 T HA 0.602 4.952 4.350 -0.000 0.000 0.280 135 T C -0.461 174.297 174.700 0.098 0.000 0.987 135 T CA -0.083 62.016 62.100 -0.003 0.000 0.993 135 T CB 1.046 69.972 68.868 0.096 0.000 0.939 135 T HN 0.557 nan 8.240 nan 0.000 0.449 136 I N 4.425 125.061 120.570 0.109 0.000 2.436 136 I HA 0.602 4.772 4.170 -0.000 0.000 0.289 136 I C -1.432 174.853 176.117 0.279 0.000 1.010 136 I CA -1.163 60.245 61.300 0.180 0.000 1.098 136 I CB 0.835 38.912 38.000 0.127 0.000 1.266 136 I HN 0.606 nan 8.210 nan 0.000 0.434 137 I N 7.281 127.997 120.570 0.243 0.000 2.447 137 I HA 0.426 4.596 4.170 -0.000 0.000 0.287 137 I C -0.269 175.831 176.117 -0.028 0.000 1.023 137 I CA -0.705 60.684 61.300 0.148 0.000 1.083 137 I CB 1.802 39.839 38.000 0.062 0.000 1.245 137 I HN 0.544 nan 8.210 nan 0.000 0.434 138 R N 7.676 128.024 120.500 -0.254 0.000 2.298 138 R HA 0.551 4.890 4.340 -0.000 0.000 0.310 138 R C -0.757 175.381 176.300 -0.270 0.000 1.068 138 R CA -0.392 55.433 56.100 -0.458 0.000 0.957 138 R CB 0.687 30.375 30.300 -1.020 0.000 1.003 138 R HN 0.730 nan 8.270 nan 0.000 0.454 139 I N 1.590 122.020 120.570 -0.233 0.000 2.377 139 I HA 0.784 4.954 4.170 -0.000 0.000 0.293 139 I C -0.032 175.998 176.117 -0.144 0.000 0.987 139 I CA -0.594 60.596 61.300 -0.184 0.000 1.185 139 I CB 2.060 39.937 38.000 -0.205 0.000 1.341 139 I HN 0.713 nan 8.210 nan 0.000 0.455 140 G N 3.390 112.124 108.800 -0.109 0.000 2.749 140 G HA2 0.703 4.662 3.960 -0.000 0.000 0.300 140 G HA3 0.703 4.662 3.960 -0.000 0.000 0.300 140 G C -0.965 173.903 174.900 -0.054 0.000 1.352 140 G CA -0.316 44.741 45.100 -0.071 0.000 0.789 140 G HN 0.803 nan 8.290 nan 0.000 0.509 141 T N -2.305 112.235 114.554 -0.023 0.000 2.940 141 T HA 0.841 5.191 4.350 -0.000 0.000 0.288 141 T C 0.025 174.730 174.700 0.007 0.000 1.045 141 T CA 0.170 62.266 62.100 -0.007 0.000 1.018 141 T CB 1.621 70.501 68.868 0.019 0.000 1.151 141 T HN 1.954 nan 8.240 nan 0.000 0.529 142 S N -0.850 114.853 115.700 0.006 0.000 2.636 142 S HA 0.721 5.191 4.470 -0.000 0.000 0.268 142 S C -0.374 174.219 174.600 -0.011 0.000 1.159 142 S CA -0.785 57.414 58.200 -0.001 0.000 0.815 142 S CB 0.923 64.108 63.200 -0.025 0.000 1.130 142 S HN 1.387 nan 8.310 nan 0.000 0.471 143 G N -0.250 108.529 108.800 -0.036 0.000 2.322 143 G HA2 0.600 4.560 3.960 -0.000 0.000 0.309 143 G HA3 0.600 4.560 3.960 -0.000 0.000 0.309 143 G C 0.235 175.106 174.900 -0.048 0.000 1.121 143 G CA -0.343 44.724 45.100 -0.054 0.000 0.886 143 G HN 1.037 nan 8.290 nan 0.000 0.447 144 G N 0.371 109.147 108.800 -0.041 0.000 2.448 144 G HA2 0.526 4.486 3.960 -0.000 0.000 0.285 144 G HA3 0.526 4.486 3.960 -0.000 0.000 0.285 144 G C -0.335 174.551 174.900 -0.022 0.000 1.176 144 G CA -0.665 44.414 45.100 -0.034 0.000 0.852 144 G HN 0.654 nan 8.290 nan 0.000 0.530 145 I N 1.471 122.043 120.570 0.004 0.000 2.437 145 I HA 0.399 4.569 4.170 -0.000 0.000 0.279 145 I C 0.958 177.142 176.117 0.112 0.000 1.028 145 I CA -0.183 61.140 61.300 0.037 0.000 1.142 145 I CB 1.511 39.541 38.000 0.050 0.000 1.266 145 I HN 0.863 nan 8.210 nan 0.000 0.461 146 G N 5.500 114.298 108.800 -0.003 0.000 2.176 146 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.252 146 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.252 146 G C -0.308 174.608 174.900 0.026 0.000 1.024 146 G CA -0.173 44.892 45.100 -0.058 0.000 0.755 146 G HN 0.487 nan 8.290 nan 0.000 0.507 147 L N 0.045 121.275 121.223 0.012 0.000 2.354 147 L HA 0.519 4.859 4.340 -0.000 0.000 0.269 147 L C 0.806 177.659 176.870 -0.029 0.000 1.005 147 L CA -1.305 53.534 54.840 -0.002 0.000 0.819 147 L CB 1.634 43.689 42.059 -0.007 0.000 1.311 147 L HN 0.472 nan 8.230 nan 0.000 0.423 148 E N 1.745 121.924 120.200 -0.035 0.000 2.413 148 E HA 0.160 4.510 4.350 -0.000 0.000 0.263 148 E C -2.474 174.066 176.600 -0.099 0.000 1.015 148 E CA -1.695 54.677 56.400 -0.048 0.000 0.916 148 E CB -0.099 29.580 29.700 -0.036 0.000 0.947 148 E HN 0.197 nan 8.360 nan 0.000 0.440 149 P HA -0.013 nan 4.420 nan 0.000 0.265 149 P C 0.708 177.683 177.300 -0.542 0.000 1.187 149 P CA 1.338 64.344 63.100 -0.157 0.000 0.766 149 P CB 0.555 32.282 31.700 0.045 0.000 0.820 150 G N 1.227 109.517 108.800 -0.850 0.000 2.176 150 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 150 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 150 G C 0.273 174.837 174.900 -0.560 0.000 0.979 150 G CA 0.111 44.426 45.100 -1.308 0.000 0.641 150 G HN 0.612 nan 8.290 nan 0.000 0.530 151 T N 1.272 115.631 114.554 -0.325 0.000 2.888 151 T HA 0.434 4.783 4.350 -0.000 0.000 0.301 151 T C 0.619 175.227 174.700 -0.153 0.000 1.001 151 T CA 0.064 62.067 62.100 -0.163 0.000 1.147 151 T CB 2.174 70.985 68.868 -0.095 0.000 0.931 151 T HN 0.435 nan 8.240 nan 0.000 0.541 152 V N 4.728 124.584 119.914 -0.096 0.000 2.432 152 V HA 0.267 4.387 4.120 -0.000 0.000 0.275 152 V C 0.206 176.284 176.094 -0.027 0.000 1.043 152 V CA -0.593 61.652 62.300 -0.091 0.000 0.925 152 V CB 1.396 33.161 31.823 -0.097 0.000 0.985 152 V HN 0.674 nan 8.190 nan 0.000 0.466 153 V N 6.736 126.623 119.914 -0.046 0.000 2.370 153 V HA 0.440 4.560 4.120 -0.000 0.000 0.283 153 V C 0.012 176.088 176.094 -0.030 0.000 1.023 153 V CA -0.455 61.824 62.300 -0.034 0.000 0.857 153 V CB 1.530 33.325 31.823 -0.046 0.000 0.985 153 V HN 0.657 nan 8.190 nan 0.000 0.443 154 I N 3.944 124.503 120.570 -0.017 0.000 2.337 154 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 154 I C 0.764 176.867 176.117 -0.024 0.000 1.046 154 I CA 0.078 61.366 61.300 -0.021 0.000 1.324 154 I CB 1.023 39.015 38.000 -0.014 0.000 1.409 154 I HN 0.545 nan 8.210 nan 0.000 0.494 155 T N 5.535 120.075 114.554 -0.023 0.000 2.853 155 T HA -0.007 4.343 4.350 -0.000 0.000 0.298 155 T C 1.100 175.793 174.700 -0.011 0.000 0.978 155 T CA -0.018 62.072 62.100 -0.017 0.000 1.152 155 T CB 1.138 70.002 68.868 -0.006 0.000 0.914 155 T HN 0.701 nan 8.240 nan 0.000 0.539 156 E N 2.975 123.164 120.200 -0.018 0.000 2.030 156 E HA -0.010 4.340 4.350 -0.000 0.000 0.189 156 E C 0.223 176.820 176.600 -0.006 0.000 0.974 156 E CA 0.720 57.111 56.400 -0.015 0.000 0.807 156 E CB 0.372 30.057 29.700 -0.025 0.000 0.771 156 E HN 0.663 nan 8.360 nan 0.000 0.451 157 Q N 0.051 119.847 119.800 -0.007 0.000 2.356 157 Q HA 0.567 4.907 4.340 -0.000 0.000 0.270 157 Q C -1.464 174.544 176.000 0.013 0.000 1.058 157 Q CA -0.768 55.038 55.803 0.005 0.000 0.802 157 Q CB 2.196 30.937 28.738 0.006 0.000 1.303 157 Q HN 0.252 nan 8.270 nan 0.000 0.444 158 A N 2.000 124.835 122.820 0.026 0.000 2.362 158 A HA 0.558 4.878 4.320 -0.000 0.000 0.276 158 A C 0.020 177.633 177.584 0.049 0.000 1.153 158 A CA -0.391 51.667 52.037 0.035 0.000 0.813 158 A CB 0.121 19.146 19.000 0.042 0.000 1.081 158 A HN 0.521 nan 8.150 nan 0.000 0.507 159 V N 0.879 120.830 119.914 0.061 0.000 2.960 159 V HA 0.777 4.897 4.120 -0.000 0.000 0.315 159 V C -0.290 175.868 176.094 0.106 0.000 1.087 159 V CA -0.780 61.572 62.300 0.088 0.000 0.982 159 V CB 1.794 33.684 31.823 0.112 0.000 1.039 159 V HN 0.911 nan 8.190 nan 0.000 0.437 160 D N 0.909 121.368 120.400 0.097 0.000 2.469 160 D HA 0.230 4.870 4.640 -0.000 0.000 0.278 160 D C 1.242 177.582 176.300 0.067 0.000 1.231 160 D CA 0.427 54.477 54.000 0.082 0.000 1.075 160 D CB 0.064 40.897 40.800 0.054 0.000 1.121 160 D HN 0.828 nan 8.370 nan 0.000 0.571 161 T N -3.655 110.910 114.554 0.018 0.000 3.160 161 T HA -0.001 4.349 4.350 -0.000 0.000 0.257 161 T C 1.370 175.854 174.700 -0.360 0.000 1.147 161 T CA 0.042 62.139 62.100 -0.005 0.000 1.064 161 T CB -1.003 67.893 68.868 0.046 0.000 0.949 161 T HN 0.409 nan 8.240 nan 0.000 0.526 162 C N 0.909 119.965 119.300 -0.407 0.000 2.906 162 C HA 0.440 4.899 4.460 -0.000 0.000 0.274 162 C C 0.205 174.797 174.990 -0.664 0.000 1.257 162 C CA -0.854 57.779 59.018 -0.642 0.000 1.695 162 C CB -1.802 25.777 27.740 -0.268 0.000 1.958 162 C HN 0.681 nan 8.230 nan 0.000 0.619 163 F N -0.097 119.860 119.950 0.011 0.000 2.884 163 F HA -0.171 4.356 4.527 -0.000 0.000 0.294 163 F C 0.418 176.212 175.800 -0.011 0.000 0.723 163 F CA 0.292 58.281 58.000 -0.018 0.000 1.294 163 F CB -2.402 36.568 39.000 -0.050 0.000 1.551 163 F HN 0.269 nan 8.300 nan 0.000 0.363 164 K N 0.630 121.078 120.400 0.080 0.000 2.110 164 K HA 0.775 5.094 4.320 -0.000 0.000 0.263 164 K C 0.661 177.296 176.600 0.057 0.000 0.975 164 K CA -0.103 56.216 56.287 0.054 0.000 0.895 164 K CB 1.438 33.948 32.500 0.017 0.000 1.060 164 K HN 0.120 nan 8.250 nan 0.000 0.448 165 A N 3.447 126.296 122.820 0.048 0.000 3.048 165 A HA 0.053 4.373 4.320 -0.000 0.000 0.264 165 A C -0.562 177.053 177.584 0.051 0.000 1.796 165 A CA 0.244 52.309 52.037 0.046 0.000 1.445 165 A CB -0.571 18.448 19.000 0.032 0.000 1.074 165 A HN 0.717 nan 8.150 nan 0.000 0.621 166 E N -0.472 119.769 120.200 0.068 0.000 2.356 166 E HA 0.528 4.878 4.350 -0.000 0.000 0.275 166 E C -1.659 175.034 176.600 0.155 0.000 0.904 166 E CA -0.664 55.785 56.400 0.081 0.000 0.757 166 E CB 2.206 31.928 29.700 0.037 0.000 1.232 166 E HN 0.390 nan 8.360 nan 0.000 0.442 167 F N 2.132 122.078 119.950 -0.006 0.000 2.477 167 F HA 0.348 4.875 4.527 -0.000 0.000 0.335 167 F C -0.698 175.098 175.800 -0.007 0.000 1.130 167 F CA -0.707 57.291 58.000 -0.003 0.000 0.948 167 F CB 1.263 40.261 39.000 -0.005 0.000 1.154 167 F HN 0.339 nan 8.300 nan 0.000 0.439 168 E N 6.257 126.138 120.200 -0.531 0.000 2.183 168 E HA 0.409 4.758 4.350 -0.000 0.000 0.271 168 E C -1.391 174.737 176.600 -0.788 0.000 0.919 168 E CA -0.472 55.608 56.400 -0.533 0.000 0.781 168 E CB 1.587 31.139 29.700 -0.247 0.000 1.140 168 E HN 0.871 nan 8.360 nan 0.000 0.402 169 Q N 3.511 122.953 119.800 -0.597 0.000 2.615 169 Q HA 0.512 4.852 4.340 -0.000 0.000 0.298 169 Q C -1.024 174.858 176.000 -0.197 0.000 1.023 169 Q CA -0.980 54.587 55.803 -0.394 0.000 0.768 169 Q CB 1.323 29.833 28.738 -0.380 0.000 1.500 169 Q HN 0.369 nan 8.270 nan 0.000 0.441 170 I N 1.882 122.382 120.570 -0.116 0.000 2.378 170 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 170 I C -0.879 175.208 176.117 -0.050 0.000 0.992 170 I CA -0.926 60.330 61.300 -0.074 0.000 1.154 170 I CB 1.618 39.586 38.000 -0.053 0.000 1.315 170 I HN 0.470 nan 8.210 nan 0.000 0.448 171 V N 7.211 127.099 119.914 -0.044 0.000 2.443 171 V HA 0.333 4.453 4.120 -0.000 0.000 0.293 171 V C 0.637 176.715 176.094 -0.027 0.000 1.021 171 V CA -0.668 61.614 62.300 -0.029 0.000 0.848 171 V CB 1.760 33.569 31.823 -0.025 0.000 0.998 171 V HN 0.673 nan 8.190 nan 0.000 0.424 172 L N 5.070 126.280 121.223 -0.023 0.000 3.742 172 L HA -0.295 4.045 4.340 -0.000 0.000 0.431 172 L C 1.421 178.278 176.870 -0.022 0.000 1.220 172 L CA 0.812 55.639 54.840 -0.021 0.000 0.863 172 L CB -1.636 40.412 42.059 -0.019 0.000 1.751 172 L HN 1.168 nan 8.230 nan 0.000 0.922 173 G N -0.771 108.014 108.800 -0.024 0.000 2.199 173 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.254 173 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.254 173 G C 0.237 175.120 174.900 -0.029 0.000 0.982 173 G CA 0.632 45.717 45.100 -0.025 0.000 0.632 173 G HN 0.462 nan 8.290 nan 0.000 0.529 174 K N 0.930 121.310 120.400 -0.032 0.000 2.185 174 K HA 0.531 4.851 4.320 -0.000 0.000 0.269 174 K C 0.528 177.097 176.600 -0.050 0.000 0.987 174 K CA -0.927 55.338 56.287 -0.037 0.000 0.865 174 K CB 0.528 33.008 32.500 -0.032 0.000 1.090 174 K HN 0.237 nan 8.250 nan 0.000 0.450 175 R N 2.304 122.771 120.500 -0.055 0.000 2.370 175 R HA 0.157 4.497 4.340 -0.000 0.000 0.309 175 R C -0.624 175.628 176.300 -0.079 0.000 1.059 175 R CA -0.321 55.734 56.100 -0.076 0.000 0.981 175 R CB 0.634 30.890 30.300 -0.073 0.000 0.972 175 R HN 0.236 nan 8.270 nan 0.000 0.437 176 V N 5.719 125.570 119.914 -0.105 0.000 2.604 176 V HA 0.423 4.543 4.120 -0.000 0.000 0.305 176 V C -0.017 175.997 176.094 -0.133 0.000 1.043 176 V CA -0.811 61.432 62.300 -0.094 0.000 0.888 176 V CB 1.993 33.771 31.823 -0.074 0.000 0.995 176 V HN 0.576 nan 8.190 nan 0.000 0.429 177 I N 4.625 125.140 120.570 -0.092 0.000 2.404 177 I HA 0.571 4.740 4.170 -0.000 0.000 0.293 177 I C 0.240 176.338 176.117 -0.033 0.000 0.992 177 I CA -0.275 60.974 61.300 -0.084 0.000 1.149 177 I CB 1.471 39.436 38.000 -0.058 0.000 1.315 177 I HN 0.479 nan 8.210 nan 0.000 0.446 178 R N 4.671 125.177 120.500 0.010 0.000 2.778 178 R HA 0.556 4.896 4.340 -0.000 0.000 0.277 178 R C -0.796 175.547 176.300 0.073 0.000 0.977 178 R CA -1.145 54.990 56.100 0.059 0.000 0.950 178 R CB 2.051 32.427 30.300 0.126 0.000 1.165 178 R HN 0.463 nan 8.270 nan 0.000 0.474 179 K N 1.030 121.457 120.400 0.045 0.000 2.144 179 K HA 0.160 4.479 4.320 -0.000 0.000 0.270 179 K C -0.079 176.544 176.600 0.039 0.000 1.005 179 K CA -0.274 56.036 56.287 0.037 0.000 0.932 179 K CB 1.153 33.663 32.500 0.015 0.000 1.021 179 K HN 0.578 nan 8.250 nan 0.000 0.462 180 T N -1.034 113.544 114.554 0.040 0.000 2.845 180 T HA 0.237 4.587 4.350 -0.000 0.000 0.288 180 T C -0.423 174.277 174.700 -0.000 0.000 0.980 180 T CA -0.809 61.302 62.100 0.019 0.000 1.071 180 T CB 1.086 69.975 68.868 0.034 0.000 0.941 180 T HN 0.482 nan 8.240 nan 0.000 0.487 181 D N 3.014 123.400 120.400 -0.023 0.000 2.319 181 D HA 0.236 4.876 4.640 -0.000 0.000 0.237 181 D C -0.673 175.603 176.300 -0.041 0.000 1.353 181 D CA -0.405 53.579 54.000 -0.026 0.000 0.992 181 D CB 0.946 41.729 40.800 -0.029 0.000 1.368 181 D HN 0.567 nan 8.370 nan 0.000 0.564 182 L N 2.313 123.523 121.223 -0.022 0.000 2.375 182 L HA 0.335 4.675 4.340 -0.000 0.000 0.271 182 L C 1.228 178.087 176.870 -0.017 0.000 1.107 182 L CA -0.736 54.093 54.840 -0.018 0.000 0.806 182 L CB 1.072 43.141 42.059 0.017 0.000 1.146 182 L HN 0.309 nan 8.230 nan 0.000 0.447 183 N N 2.343 121.031 118.700 -0.019 0.000 2.438 183 N HA -0.030 4.710 4.740 -0.000 0.000 0.267 183 N C 0.628 176.136 175.510 -0.003 0.000 1.222 183 N CA 0.127 53.169 53.050 -0.013 0.000 0.930 183 N CB 0.850 39.332 38.487 -0.009 0.000 1.083 183 N HN 0.598 nan 8.380 nan 0.000 0.476 184 K N 2.974 123.373 120.400 -0.002 0.000 2.097 184 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 184 K C 1.681 178.287 176.600 0.010 0.000 1.049 184 K CA 0.844 57.132 56.287 0.002 0.000 0.933 184 K CB 0.155 32.656 32.500 0.002 0.000 0.717 184 K HN 0.453 nan 8.250 nan 0.000 0.442 185 K N 1.169 121.580 120.400 0.018 0.000 2.097 185 K HA -0.122 4.197 4.320 -0.000 0.000 0.206 185 K C 2.100 178.726 176.600 0.044 0.000 1.049 185 K CA 0.879 57.187 56.287 0.034 0.000 0.933 185 K CB -0.170 32.354 32.500 0.040 0.000 0.717 185 K HN 0.054 nan 8.250 nan 0.000 0.442 186 L N 0.924 122.166 121.223 0.030 0.000 2.056 186 L HA -0.110 4.229 4.340 -0.000 0.000 0.207 186 L C 2.170 179.010 176.870 -0.049 0.000 1.078 186 L CA 1.257 56.100 54.840 0.004 0.000 0.749 186 L CB -0.565 41.493 42.059 -0.002 0.000 0.901 186 L HN -0.140 nan 8.230 nan 0.000 0.433 187 V N -0.406 119.491 119.914 -0.028 0.000 2.287 187 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 187 V C 2.622 178.706 176.094 -0.016 0.000 1.053 187 V CA 1.954 64.236 62.300 -0.030 0.000 1.027 187 V CB -0.597 31.218 31.823 -0.015 0.000 0.646 187 V HN 0.578 nan 8.190 nan 0.000 0.447 188 Q N 0.374 120.178 119.800 0.006 0.000 2.050 188 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 188 Q C 2.100 178.126 176.000 0.044 0.000 0.980 188 Q CA 2.155 57.972 55.803 0.023 0.000 0.840 188 Q CB -0.319 28.436 28.738 0.030 0.000 0.898 188 Q HN 0.706 nan 8.270 nan 0.000 0.424 189 E N -0.280 119.960 120.200 0.066 0.000 2.077 189 E HA -0.179 4.170 4.350 -0.000 0.000 0.193 189 E C 2.042 178.711 176.600 0.114 0.000 0.989 189 E CA 1.294 57.781 56.400 0.145 0.000 0.800 189 E CB -0.166 29.706 29.700 0.288 0.000 0.746 189 E HN 0.378 nan 8.360 nan 0.000 0.452 190 L N 0.483 121.673 121.223 -0.055 0.000 2.093 190 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 190 L C 2.511 179.400 176.870 0.031 0.000 1.085 190 L CA 0.341 55.133 54.840 -0.080 0.000 0.755 190 L CB -0.267 41.679 42.059 -0.188 0.000 0.904 190 L HN 0.182 nan 8.230 nan 0.000 0.435 191 L N -0.117 121.120 121.223 0.023 0.000 2.017 191 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 191 L C 2.330 179.231 176.870 0.052 0.000 1.073 191 L CA 1.757 56.617 54.840 0.034 0.000 0.745 191 L CB -0.418 41.654 42.059 0.020 0.000 0.894 191 L HN 0.084 nan 8.230 nan 0.000 0.432 192 L N -1.261 120.003 121.223 0.068 0.000 2.042 192 L HA -0.312 4.028 4.340 -0.000 0.000 0.210 192 L C 2.825 179.762 176.870 0.113 0.000 1.076 192 L CA 1.616 56.505 54.840 0.081 0.000 0.749 192 L CB -0.885 41.229 42.059 0.091 0.000 0.893 192 L HN 0.532 nan 8.230 nan 0.000 0.432 193 C N -1.191 118.211 119.300 0.170 0.000 2.429 193 C HA -0.178 4.281 4.460 -0.000 0.000 0.277 193 C C 3.341 178.430 174.990 0.165 0.000 1.262 193 C CA 1.439 60.609 59.018 0.253 0.000 1.733 193 C CB -0.472 27.492 27.740 0.375 0.000 2.010 193 C HN 0.569 nan 8.230 nan 0.000 0.483 194 S N -0.108 115.647 115.700 0.091 0.000 2.368 194 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 194 S C 2.088 176.640 174.600 -0.081 0.000 1.030 194 S CA 1.631 59.825 58.200 -0.010 0.000 0.999 194 S CB -0.394 62.824 63.200 0.030 0.000 0.844 194 S HN 0.780 nan 8.310 nan 0.000 0.459 195 A N 0.957 123.763 122.820 -0.023 0.000 1.930 195 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 195 A C 2.129 179.690 177.584 -0.039 0.000 1.175 195 A CA 1.534 53.551 52.037 -0.034 0.000 0.627 195 A CB -0.589 18.409 19.000 -0.003 0.000 0.815 195 A HN 0.602 nan 8.150 nan 0.000 0.443 196 E N -0.362 119.838 120.200 0.000 0.000 2.076 196 E HA -0.133 4.216 4.350 -0.000 0.000 0.190 196 E C 1.966 178.528 176.600 -0.063 0.000 0.979 196 E CA 1.170 57.581 56.400 0.017 0.000 0.807 196 E CB -0.185 29.581 29.700 0.110 0.000 0.761 196 E HN 0.444 nan 8.360 nan 0.000 0.454 197 L N 1.180 122.304 121.223 -0.165 0.000 2.017 197 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 197 L C 1.272 177.928 176.870 -0.356 0.000 1.073 197 L CA 1.875 56.457 54.840 -0.430 0.000 0.745 197 L CB -0.386 41.292 42.059 -0.635 0.000 0.894 197 L HN 0.127 nan 8.230 nan 0.000 0.432 198 S N -0.751 114.750 115.700 -0.331 0.000 3.706 198 S HA -0.233 4.237 4.470 -0.000 0.000 0.363 198 S C 0.968 175.366 174.600 -0.336 0.000 0.999 198 S CA 1.058 59.089 58.200 -0.281 0.000 1.143 198 S CB -1.431 61.672 63.200 -0.162 0.000 0.902 198 S HN 0.770 nan 8.310 nan 0.000 0.476 199 E N -0.601 119.242 120.200 -0.594 0.000 2.490 199 E HA 0.314 4.664 4.350 -0.000 0.000 0.209 199 E C 0.085 176.498 176.600 -0.312 0.000 0.971 199 E CA 0.552 56.674 56.400 -0.463 0.000 0.988 199 E CB 0.497 29.957 29.700 -0.401 0.000 1.029 199 E HN 0.721 nan 8.360 nan 0.000 0.496 200 F N -2.290 117.640 119.950 -0.032 0.000 2.744 200 F HA 0.327 4.853 4.527 -0.000 0.000 0.311 200 F C -0.580 175.198 175.800 -0.037 0.000 1.144 200 F CA -1.562 56.421 58.000 -0.028 0.000 0.938 200 F CB 0.355 39.339 39.000 -0.026 0.000 1.292 200 F HN -0.425 nan 8.300 nan 0.000 0.444 201 T N 1.407 116.078 114.554 0.194 0.000 2.867 201 T HA 0.435 4.785 4.350 -0.000 0.000 0.297 201 T C -0.235 174.567 174.700 0.170 0.000 0.989 201 T CA 0.251 62.416 62.100 0.110 0.000 1.159 201 T CB 0.267 69.164 68.868 0.049 0.000 0.928 201 T HN 0.693 nan 8.240 nan 0.000 0.538 202 T N 3.106 117.728 114.554 0.113 0.000 2.848 202 T HA 0.616 4.966 4.350 -0.000 0.000 0.285 202 T C -0.100 174.626 174.700 0.043 0.000 0.995 202 T CA -0.780 61.386 62.100 0.109 0.000 0.970 202 T CB 1.387 70.331 68.868 0.128 0.000 0.976 202 T HN 0.622 nan 8.240 nan 0.000 0.441 203 V N 0.621 120.549 119.914 0.024 0.000 3.001 203 V HA 0.922 5.042 4.120 -0.000 0.000 0.314 203 V C -0.802 175.287 176.094 -0.009 0.000 1.099 203 V CA -0.884 61.416 62.300 0.001 0.000 0.989 203 V CB 1.951 33.767 31.823 -0.010 0.000 1.040 203 V HN 0.599 nan 8.190 nan 0.000 0.434 204 V N 2.825 122.728 119.914 -0.019 0.000 2.435 204 V HA 0.975 5.095 4.120 -0.000 0.000 0.290 204 V C 0.747 176.813 176.094 -0.046 0.000 1.030 204 V CA 0.800 63.084 62.300 -0.026 0.000 0.881 204 V CB 0.819 32.630 31.823 -0.020 0.000 0.983 204 V HN 1.520 nan 8.190 nan 0.000 0.445 205 G N 3.534 112.302 108.800 -0.054 0.000 2.550 205 G HA2 0.385 4.345 3.960 -0.000 0.000 0.293 205 G HA3 0.385 4.345 3.960 -0.000 0.000 0.293 205 G C -1.574 173.282 174.900 -0.073 0.000 1.402 205 G CA -0.833 44.218 45.100 -0.082 0.000 0.784 205 G HN 0.470 nan 8.290 nan 0.000 0.482 206 N N -0.122 118.521 118.700 -0.094 0.000 2.515 206 N HA 0.644 5.384 4.740 -0.000 0.000 0.279 206 N C -0.581 174.891 175.510 -0.062 0.000 1.164 206 N CA 0.108 53.118 53.050 -0.067 0.000 0.982 206 N CB 1.544 39.992 38.487 -0.065 0.000 1.170 206 N HN 0.372 nan 8.380 nan 0.000 0.474 207 T N 1.174 115.710 114.554 -0.030 0.000 2.840 207 T HA 0.315 4.665 4.350 -0.000 0.000 0.287 207 T C -0.017 174.688 174.700 0.008 0.000 0.991 207 T CA -0.514 61.573 62.100 -0.022 0.000 0.964 207 T CB 0.844 69.701 68.868 -0.019 0.000 0.954 207 T HN 0.302 nan 8.240 nan 0.000 0.438 208 M N 3.337 122.947 119.600 0.017 0.000 2.180 208 M HA 0.466 4.945 4.480 -0.000 0.000 0.358 208 M C -0.505 175.830 176.300 0.058 0.000 1.233 208 M CA -0.477 54.862 55.300 0.066 0.000 1.114 208 M CB 0.303 32.968 32.600 0.109 0.000 1.594 208 M HN 0.711 nan 8.290 nan 0.000 0.467 209 C N 5.452 124.795 119.300 0.071 0.000 2.295 209 C HA 0.815 5.275 4.460 -0.000 0.000 0.331 209 C C 0.274 175.314 174.990 0.084 0.000 1.280 209 C CA -0.113 58.942 59.018 0.062 0.000 1.746 209 C CB 0.312 28.083 27.740 0.051 0.000 2.328 209 C HN 0.946 nan 8.230 nan 0.000 0.521 210 T N 3.553 118.154 114.554 0.078 0.000 2.924 210 T HA 0.487 4.836 4.350 -0.000 0.000 0.291 210 T C 0.481 175.236 174.700 0.092 0.000 1.045 210 T CA -0.790 61.361 62.100 0.086 0.000 1.015 210 T CB 1.272 70.186 68.868 0.076 0.000 1.103 210 T HN 0.564 nan 8.240 nan 0.000 0.496 211 L N 0.376 121.655 121.223 0.094 0.000 2.558 211 L HA 0.356 4.696 4.340 -0.000 0.000 0.225 211 L C 0.478 177.417 176.870 0.115 0.000 1.128 211 L CA 0.431 55.331 54.840 0.100 0.000 0.868 211 L CB -0.029 42.084 42.059 0.090 0.000 1.006 211 L HN 0.793 nan 8.230 nan 0.000 0.454 212 D N -2.259 118.215 120.400 0.123 0.000 2.879 212 D HA 0.112 4.752 4.640 -0.000 0.000 0.236 212 D C 0.250 176.658 176.300 0.179 0.000 1.171 212 D CA -0.625 53.476 54.000 0.167 0.000 0.868 212 D CB 1.432 42.326 40.800 0.157 0.000 1.598 212 D HN -0.059 nan 8.370 nan 0.000 0.497 213 F N 2.640 122.608 119.950 0.031 0.000 2.234 213 F HA 0.070 4.597 4.527 -0.001 0.000 0.296 213 F C 0.371 176.049 175.800 -0.204 0.000 1.089 213 F CA 1.130 59.064 58.000 -0.110 0.000 1.343 213 F CB 0.101 38.980 39.000 -0.202 0.000 1.040 213 F HN 0.463 nan 8.300 nan 0.000 0.498 214 Y N 0.619 121.069 120.300 0.250 0.000 2.362 214 Y HA 0.023 4.573 4.550 -0.000 0.000 0.258 214 Y C 2.480 178.465 175.900 0.143 0.000 1.048 214 Y CA 1.407 59.614 58.100 0.179 0.000 1.070 214 Y CB -1.011 37.575 38.460 0.209 0.000 1.028 214 Y HN -0.160 nan 8.280 nan 0.000 0.475 215 E N -0.233 120.178 120.200 0.352 0.000 2.153 215 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 215 E C 2.187 178.880 176.600 0.156 0.000 0.988 215 E CA 0.899 57.495 56.400 0.326 0.000 0.811 215 E CB -0.423 29.451 29.700 0.290 0.000 0.746 215 E HN 0.600 nan 8.360 nan 0.000 0.466 216 G N 0.712 109.581 108.800 0.115 0.000 2.598 216 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 216 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 216 G C 1.180 176.089 174.900 0.015 0.000 1.131 216 G CA 0.175 45.303 45.100 0.048 0.000 0.785 216 G HN 0.182 nan 8.290 nan 0.000 0.539 217 Q N -0.709 119.082 119.800 -0.015 0.000 2.155 217 Q HA 0.315 4.655 4.340 -0.000 0.000 0.220 217 Q C 1.280 177.265 176.000 -0.025 0.000 0.819 217 Q CA 0.061 55.839 55.803 -0.043 0.000 1.032 217 Q CB 0.990 29.609 28.738 -0.199 0.000 1.151 217 Q HN 0.346 nan 8.270 nan 0.000 0.487 218 G N 2.158 110.924 108.800 -0.057 0.000 2.225 218 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.267 218 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.267 218 G C 0.050 175.042 174.900 0.153 0.000 1.024 218 G CA 0.204 45.221 45.100 -0.139 0.000 0.784 218 G HN 0.241 nan 8.290 nan 0.000 0.507 219 R N -1.117 119.499 120.500 0.195 0.000 2.738 219 R HA 0.459 4.798 4.340 -0.000 0.000 0.268 219 R C 1.372 177.858 176.300 0.310 0.000 1.062 219 R CA -0.140 56.078 56.100 0.197 0.000 1.158 219 R CB 0.370 30.747 30.300 0.128 0.000 1.046 219 R HN 0.240 nan 8.270 nan 0.000 0.493 220 L N 1.268 122.614 121.223 0.205 0.000 2.693 220 L HA 0.069 4.408 4.340 -0.000 0.000 0.235 220 L C 0.488 177.414 176.870 0.094 0.000 1.127 220 L CA 0.145 55.057 54.840 0.120 0.000 0.914 220 L CB 0.079 42.197 42.059 0.100 0.000 1.193 220 L HN 0.684 nan 8.230 nan 0.000 0.502 221 D N -0.960 119.549 120.400 0.180 0.000 2.501 221 D HA 0.108 4.747 4.640 -0.000 0.000 0.224 221 D C 0.812 177.165 176.300 0.089 0.000 1.202 221 D CA -0.146 53.948 54.000 0.156 0.000 0.829 221 D CB 0.131 41.054 40.800 0.205 0.000 1.023 221 D HN 0.013 nan 8.370 nan 0.000 0.499 222 G N -0.057 108.775 108.800 0.054 0.000 2.621 222 G HA2 0.396 4.356 3.960 -0.000 0.000 0.271 222 G HA3 0.396 4.356 3.960 -0.000 0.000 0.271 222 G C 1.090 175.859 174.900 -0.218 0.000 1.236 222 G CA -0.180 44.747 45.100 -0.288 0.000 0.958 222 G HN 0.162 nan 8.290 nan 0.000 0.512 223 A N -0.810 121.858 122.820 -0.253 0.000 2.019 223 A HA 0.214 4.533 4.320 -0.000 0.000 0.219 223 A C 0.970 178.498 177.584 -0.094 0.000 1.164 223 A CA 0.810 52.762 52.037 -0.142 0.000 0.644 223 A CB -0.386 18.539 19.000 -0.125 0.000 0.805 223 A HN 0.426 nan 8.150 nan 0.000 0.449 224 L N -1.938 119.235 121.223 -0.083 0.000 2.386 224 L HA 0.573 4.913 4.340 -0.000 0.000 0.271 224 L C -0.993 175.824 176.870 -0.089 0.000 0.993 224 L CA -0.751 54.050 54.840 -0.065 0.000 0.819 224 L CB 2.184 44.224 42.059 -0.031 0.000 1.294 224 L HN 0.101 nan 8.230 nan 0.000 0.414 225 C N 1.316 120.520 119.300 -0.160 0.000 2.817 225 C HA 0.410 4.870 4.460 -0.000 0.000 0.385 225 C C 0.774 175.532 174.990 -0.386 0.000 1.050 225 C CA -0.289 58.513 59.018 -0.359 0.000 1.245 225 C CB 1.070 28.587 27.740 -0.371 0.000 1.706 225 C HN 0.941 nan 8.230 nan 0.000 0.488 226 S N 2.961 118.404 115.700 -0.428 0.000 2.568 226 S HA 0.363 4.833 4.470 -0.000 0.000 0.232 226 S C -0.240 174.306 174.600 -0.089 0.000 0.975 226 S CA -0.240 57.856 58.200 -0.173 0.000 0.949 226 S CB -0.278 62.913 63.200 -0.015 0.000 0.829 226 S HN 0.991 nan 8.310 nan 0.000 0.479 227 Y N -0.255 120.046 120.300 0.002 0.000 2.669 227 Y HA 0.829 5.379 4.550 -0.000 0.000 0.335 227 Y C -0.116 175.791 175.900 0.010 0.000 1.116 227 Y CA -1.233 56.868 58.100 0.001 0.000 1.081 227 Y CB 0.232 38.687 38.460 -0.009 0.000 1.297 227 Y HN 0.046 nan 8.280 nan 0.000 0.484 228 T N -2.892 111.797 114.554 0.226 0.000 2.927 228 T HA 0.229 4.579 4.350 -0.000 0.000 0.281 228 T C 0.775 175.595 174.700 0.200 0.000 0.998 228 T CA -0.253 61.934 62.100 0.144 0.000 1.019 228 T CB 1.763 70.686 68.868 0.091 0.000 1.061 228 T HN 0.962 nan 8.240 nan 0.000 0.518 229 E N 0.695 120.972 120.200 0.130 0.000 2.147 229 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 229 E C 1.819 178.476 176.600 0.095 0.000 1.005 229 E CA 1.420 57.888 56.400 0.114 0.000 0.810 229 E CB -0.049 29.694 29.700 0.072 0.000 0.736 229 E HN 0.657 nan 8.360 nan 0.000 0.460 230 K N 0.049 120.497 120.400 0.079 0.000 2.097 230 K HA -0.128 4.191 4.320 -0.000 0.000 0.205 230 K C 1.832 178.476 176.600 0.072 0.000 1.050 230 K CA 1.341 57.666 56.287 0.063 0.000 0.938 230 K CB 0.020 32.550 32.500 0.050 0.000 0.718 230 K HN 0.158 nan 8.250 nan 0.000 0.442 231 D N 1.162 121.618 120.400 0.093 0.000 2.097 231 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 231 D C 1.812 178.148 176.300 0.059 0.000 0.989 231 D CA 1.461 55.508 54.000 0.080 0.000 0.827 231 D CB -0.004 40.860 40.800 0.107 0.000 0.966 231 D HN 0.247 nan 8.370 nan 0.000 0.456 232 K N 0.665 121.102 120.400 0.062 0.000 2.155 232 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 232 K C 2.036 178.688 176.600 0.087 0.000 1.052 232 K CA 1.021 57.324 56.287 0.026 0.000 0.948 232 K CB -0.381 32.139 32.500 0.033 0.000 0.728 232 K HN -0.098 nan 8.250 nan 0.000 0.448 233 Q N 0.786 120.628 119.800 0.071 0.000 2.084 233 Q HA 0.059 4.399 4.340 -0.000 0.000 0.202 233 Q C 2.141 178.167 176.000 0.042 0.000 0.978 233 Q CA 2.075 57.904 55.803 0.044 0.000 0.844 233 Q CB -0.596 28.159 28.738 0.029 0.000 0.898 233 Q HN 0.475 nan 8.270 nan 0.000 0.426 234 A N -0.720 122.138 122.820 0.063 0.000 1.940 234 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 234 A C 1.978 179.628 177.584 0.109 0.000 1.176 234 A CA 1.617 53.696 52.037 0.070 0.000 0.631 234 A CB -1.038 18.007 19.000 0.076 0.000 0.814 234 A HN 0.614 nan 8.150 nan 0.000 0.446 235 Y N 0.514 120.822 120.300 0.014 0.000 2.163 235 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 235 Y C 1.965 177.893 175.900 0.048 0.000 1.136 235 Y CA 1.798 59.928 58.100 0.050 0.000 1.147 235 Y CB -0.341 38.117 38.460 -0.003 0.000 0.987 235 Y HN 0.219 nan 8.280 nan 0.000 0.509 236 L N -0.211 120.973 121.223 -0.064 0.000 2.046 236 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 236 L C 2.443 179.218 176.870 -0.160 0.000 1.077 236 L CA 1.374 56.119 54.840 -0.158 0.000 0.747 236 L CB -0.589 41.437 42.059 -0.055 0.000 0.896 236 L HN 0.178 nan 8.230 nan 0.000 0.432 237 E N 0.434 120.579 120.200 -0.092 0.000 2.110 237 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 237 E C 2.307 178.855 176.600 -0.087 0.000 0.988 237 E CA 1.397 57.753 56.400 -0.072 0.000 0.804 237 E CB -0.154 29.516 29.700 -0.050 0.000 0.745 237 E HN 0.491 nan 8.360 nan 0.000 0.458 238 A N 1.515 124.264 122.820 -0.120 0.000 1.930 238 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 238 A C 2.440 179.706 177.584 -0.530 0.000 1.175 238 A CA 1.809 53.764 52.037 -0.136 0.000 0.627 238 A CB -0.512 18.530 19.000 0.070 0.000 0.815 238 A HN 0.263 nan 8.150 nan 0.000 0.443 239 A N -1.244 121.054 122.820 -0.870 0.000 1.865 239 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 239 A C 2.154 179.311 177.584 -0.712 0.000 1.191 239 A CA 1.747 52.938 52.037 -1.411 0.000 0.623 239 A CB -0.978 17.470 19.000 -0.919 0.000 0.826 239 A HN 0.708 nan 8.150 nan 0.000 0.444 240 Y N 0.513 120.537 120.300 -0.461 0.000 2.128 240 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 240 Y C 2.718 178.474 175.900 -0.240 0.000 1.154 240 Y CA 1.746 59.675 58.100 -0.286 0.000 1.149 240 Y CB -0.459 37.883 38.460 -0.196 0.000 0.976 240 Y HN 0.326 nan 8.280 nan 0.000 0.505 241 A N 0.197 122.990 122.820 -0.045 0.000 1.978 241 A HA -0.155 4.164 4.320 -0.000 0.000 0.220 241 A C 2.196 179.684 177.584 -0.160 0.000 1.170 241 A CA 1.768 53.768 52.037 -0.060 0.000 0.636 241 A CB -1.361 17.628 19.000 -0.019 0.000 0.810 241 A HN 0.589 nan 8.150 nan 0.000 0.448 242 A N -2.163 120.498 122.820 -0.264 0.000 2.238 242 A HA 0.421 4.740 4.320 -0.000 0.000 0.208 242 A C 1.695 179.138 177.584 -0.235 0.000 1.177 242 A CA 1.200 53.107 52.037 -0.216 0.000 0.804 242 A CB -0.785 18.086 19.000 -0.215 0.000 0.823 242 A HN 1.864 nan 8.150 nan 0.000 0.482 243 G N -1.915 106.686 108.800 -0.332 0.000 2.179 243 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 243 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 243 G C 0.126 174.834 174.900 -0.320 0.000 0.990 243 G CA -0.057 44.855 45.100 -0.313 0.000 0.646 243 G HN 0.694 nan 8.290 nan 0.000 0.517 244 V N 1.800 121.500 119.914 -0.357 0.000 2.555 244 V HA 0.425 4.545 4.120 -0.000 0.000 0.286 244 V C 1.417 177.355 176.094 -0.261 0.000 1.044 244 V CA 0.104 62.239 62.300 -0.275 0.000 1.026 244 V CB 1.373 33.014 31.823 -0.304 0.000 0.981 244 V HN 0.329 nan 8.190 nan 0.000 0.480 245 R N 2.774 123.173 120.500 -0.168 0.000 2.394 245 R HA 0.241 4.581 4.340 -0.000 0.000 0.220 245 R C 0.180 176.446 176.300 -0.057 0.000 0.887 245 R CA 0.090 56.127 56.100 -0.105 0.000 1.034 245 R CB 0.349 30.586 30.300 -0.105 0.000 1.179 245 R HN 0.887 nan 8.270 nan 0.000 0.561 246 N N 0.135 118.796 118.700 -0.064 0.000 2.934 246 N HA 0.346 5.086 4.740 -0.000 0.000 0.253 246 N C -1.033 174.452 175.510 -0.043 0.000 1.466 246 N CA -0.677 52.344 53.050 -0.049 0.000 0.858 246 N CB 1.429 39.888 38.487 -0.047 0.000 1.459 246 N HN -0.152 nan 8.380 nan 0.000 0.532 247 I N -0.213 120.334 120.570 -0.038 0.000 2.569 247 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 247 I C -0.708 175.397 176.117 -0.020 0.000 1.088 247 I CA -0.519 60.765 61.300 -0.026 0.000 1.047 247 I CB 2.018 39.993 38.000 -0.041 0.000 1.237 247 I HN 0.804 nan 8.210 nan 0.000 0.421 248 E N 4.852 125.053 120.200 0.002 0.000 2.310 248 E HA 0.571 4.921 4.350 -0.000 0.000 0.243 248 E C -0.815 175.809 176.600 0.040 0.000 1.027 248 E CA -0.781 55.633 56.400 0.024 0.000 0.887 248 E CB 1.242 30.948 29.700 0.011 0.000 1.828 248 E HN 0.461 nan 8.360 nan 0.000 0.456 249 M N -0.536 119.092 119.600 0.047 0.000 2.414 249 M HA 0.359 4.839 4.480 -0.000 0.000 0.357 249 M C -0.207 176.093 176.300 0.000 0.000 1.059 249 M CA 0.212 55.542 55.300 0.051 0.000 0.959 249 M CB 0.728 33.388 32.600 0.099 0.000 1.522 249 M HN 0.491 nan 8.290 nan 0.000 0.551 250 E N -0.747 119.422 120.200 -0.053 0.000 2.603 250 E HA 0.076 4.426 4.350 -0.000 0.000 0.224 250 E C 1.705 178.231 176.600 -0.124 0.000 0.896 250 E CA 0.368 56.684 56.400 -0.140 0.000 1.224 250 E CB 0.542 30.062 29.700 -0.300 0.000 1.206 250 E HN 0.313 nan 8.360 nan 0.000 0.576 251 S N 0.098 115.753 115.700 -0.074 0.000 2.428 251 S HA -0.161 4.309 4.470 -0.000 0.000 0.230 251 S C 2.072 176.685 174.600 0.022 0.000 1.014 251 S CA 1.069 59.263 58.200 -0.010 0.000 0.957 251 S CB -0.318 62.878 63.200 -0.007 0.000 0.784 251 S HN 0.227 nan 8.310 nan 0.000 0.499 252 S N 1.564 117.235 115.700 -0.050 0.000 2.355 252 S HA -0.014 4.456 4.470 -0.000 0.000 0.222 252 S C 1.884 176.281 174.600 -0.338 0.000 1.031 252 S CA 0.896 59.046 58.200 -0.084 0.000 0.993 252 S CB -1.084 62.133 63.200 0.030 0.000 0.859 252 S HN 0.370 nan 8.310 nan 0.000 0.453 253 V N 0.812 120.344 119.914 -0.638 0.000 2.453 253 V HA 0.005 4.125 4.120 -0.000 0.000 0.247 253 V C 1.997 177.857 176.094 -0.390 0.000 1.048 253 V CA 1.828 63.545 62.300 -0.971 0.000 1.049 253 V CB -0.832 30.395 31.823 -0.992 0.000 0.672 253 V HN 0.539 nan 8.190 nan 0.000 0.457 254 F N 1.705 121.445 119.950 -0.350 0.000 2.065 254 F HA -0.205 4.321 4.527 -0.000 0.000 0.298 254 F C 2.276 177.966 175.800 -0.183 0.000 1.112 254 F CA 2.376 60.233 58.000 -0.237 0.000 1.212 254 F CB -0.882 37.999 39.000 -0.198 0.000 0.975 254 F HN 0.195 nan 8.300 nan 0.000 0.476 255 A N 0.305 123.049 122.820 -0.127 0.000 1.908 255 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 255 A C 2.394 179.854 177.584 -0.207 0.000 1.181 255 A CA 2.078 54.004 52.037 -0.184 0.000 0.627 255 A CB -1.631 17.354 19.000 -0.025 0.000 0.818 255 A HN 0.574 nan 8.150 nan 0.000 0.445 256 A N -0.885 121.833 122.820 -0.171 0.000 1.898 256 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 256 A C 2.269 179.765 177.584 -0.148 0.000 1.181 256 A CA 1.702 53.678 52.037 -0.103 0.000 0.620 256 A CB -0.453 18.548 19.000 0.002 0.000 0.819 256 A HN 0.523 nan 8.150 nan 0.000 0.442 257 M N -1.312 118.152 119.600 -0.227 0.000 2.193 257 M HA -0.117 4.362 4.480 -0.000 0.000 0.265 257 M C 2.355 178.499 176.300 -0.260 0.000 1.071 257 M CA 1.035 56.193 55.300 -0.238 0.000 1.140 257 M CB -0.494 31.931 32.600 -0.291 0.000 1.369 257 M HN 0.542 nan 8.290 nan 0.000 0.423 258 C N 0.338 119.426 119.300 -0.354 0.000 2.432 258 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 258 C C 3.257 178.104 174.990 -0.238 0.000 1.249 258 C CA 1.560 60.365 59.018 -0.356 0.000 1.725 258 C CB -1.068 26.318 27.740 -0.590 0.000 2.028 258 C HN 0.687 nan 8.230 nan 0.000 0.477 259 S N 2.186 117.759 115.700 -0.212 0.000 2.359 259 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 259 S C 2.058 176.593 174.600 -0.108 0.000 1.035 259 S CA 1.599 59.718 58.200 -0.136 0.000 1.018 259 S CB -0.822 62.313 63.200 -0.108 0.000 0.876 259 S HN 0.632 nan 8.310 nan 0.000 0.448 260 A N 0.504 123.258 122.820 -0.109 0.000 1.948 260 A HA -0.113 4.206 4.320 -0.000 0.000 0.220 260 A C 2.217 179.746 177.584 -0.092 0.000 1.177 260 A CA 1.674 53.658 52.037 -0.088 0.000 0.636 260 A CB -1.351 17.598 19.000 -0.084 0.000 0.815 260 A HN 0.739 nan 8.150 nan 0.000 0.449 261 C N -1.332 117.899 119.300 -0.116 0.000 2.780 261 C HA 0.514 4.974 4.460 -0.000 0.000 0.287 261 C C 1.725 176.666 174.990 -0.081 0.000 1.288 261 C CA -0.049 58.906 59.018 -0.106 0.000 1.713 261 C CB -1.039 26.620 27.740 -0.135 0.000 1.955 261 C HN 1.153 nan 8.230 nan 0.000 0.613 262 G N 0.959 109.711 108.800 -0.080 0.000 2.149 262 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.235 262 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.235 262 G C -0.411 174.450 174.900 -0.064 0.000 1.018 262 G CA -0.175 44.890 45.100 -0.059 0.000 0.728 262 G HN 0.423 nan 8.290 nan 0.000 0.508 263 L N -0.020 121.147 121.223 -0.092 0.000 2.322 263 L HA 0.570 4.909 4.340 -0.000 0.000 0.279 263 L C 0.607 177.419 176.870 -0.097 0.000 1.036 263 L CA -0.525 54.258 54.840 -0.094 0.000 0.807 263 L CB 1.618 43.605 42.059 -0.121 0.000 1.226 263 L HN 0.256 nan 8.230 nan 0.000 0.433 264 Q N 2.247 122.009 119.800 -0.063 0.000 2.322 264 Q HA 0.685 5.025 4.340 -0.000 0.000 0.256 264 Q C -0.556 175.424 176.000 -0.034 0.000 0.960 264 Q CA -0.288 55.490 55.803 -0.042 0.000 0.934 264 Q CB 1.403 30.139 28.738 -0.003 0.000 1.200 264 Q HN 0.704 nan 8.270 nan 0.000 0.435 265 A N 2.012 124.790 122.820 -0.069 0.000 2.356 265 A HA 0.948 5.268 4.320 -0.000 0.000 0.323 265 A C -1.029 176.586 177.584 0.053 0.000 1.119 265 A CA -0.425 51.580 52.037 -0.052 0.000 0.790 265 A CB 1.507 20.282 19.000 -0.375 0.000 1.273 265 A HN 0.724 nan 8.150 nan 0.000 0.452 266 A N 0.378 123.311 122.820 0.188 0.000 2.587 266 A HA 0.725 5.045 4.320 -0.000 0.000 0.293 266 A C -1.479 176.219 177.584 0.190 0.000 1.087 266 A CA -0.451 51.671 52.037 0.141 0.000 0.692 266 A CB 1.368 20.372 19.000 0.006 0.000 1.291 266 A HN 1.404 nan 8.150 nan 0.000 0.407 267 V N 0.941 120.896 119.914 0.068 0.000 2.483 267 V HA 0.551 4.671 4.120 -0.000 0.000 0.297 267 V C -0.796 175.262 176.094 -0.060 0.000 1.027 267 V CA -0.524 61.748 62.300 -0.046 0.000 0.855 267 V CB 1.512 33.301 31.823 -0.057 0.000 0.995 267 V HN 0.702 nan 8.190 nan 0.000 0.424 268 V N 3.931 123.792 119.914 -0.088 0.000 2.349 268 V HA 0.453 4.573 4.120 -0.000 0.000 0.284 268 V C -0.284 175.757 176.094 -0.088 0.000 1.014 268 V CA -0.301 61.956 62.300 -0.071 0.000 0.826 268 V CB 1.374 33.164 31.823 -0.054 0.000 1.009 268 V HN 0.983 nan 8.190 nan 0.000 0.431 269 C N 4.109 123.361 119.300 -0.080 0.000 2.507 269 C HA 0.710 5.169 4.460 -0.000 0.000 0.319 269 C C 0.237 175.169 174.990 -0.097 0.000 1.208 269 C CA -0.746 58.221 59.018 -0.084 0.000 1.619 269 C CB 1.867 29.565 27.740 -0.069 0.000 2.230 269 C HN 0.677 nan 8.230 nan 0.000 0.492 270 V N 3.457 123.305 119.914 -0.109 0.000 2.539 270 V HA 0.638 4.758 4.120 -0.000 0.000 0.292 270 V C 0.464 176.498 176.094 -0.100 0.000 1.045 270 V CA 0.151 62.367 62.300 -0.140 0.000 0.945 270 V CB 2.067 33.787 31.823 -0.171 0.000 0.993 270 V HN 1.071 nan 8.190 nan 0.000 0.464 271 T N 5.026 119.507 114.554 -0.123 0.000 2.856 271 T HA 0.428 4.777 4.350 -0.000 0.000 0.292 271 T C 0.707 175.359 174.700 -0.080 0.000 0.980 271 T CA -0.543 61.504 62.100 -0.089 0.000 1.091 271 T CB 1.095 69.908 68.868 -0.092 0.000 0.936 271 T HN 0.540 nan 8.240 nan 0.000 0.503 272 L N 2.510 123.729 121.223 -0.007 0.000 2.616 272 L HA 0.450 4.790 4.340 -0.000 0.000 0.229 272 L C 0.470 177.384 176.870 0.073 0.000 1.110 272 L CA -0.101 54.781 54.840 0.069 0.000 0.884 272 L CB -0.258 41.853 42.059 0.088 0.000 1.115 272 L HN 0.703 nan 8.230 nan 0.000 0.481 273 L N -4.315 116.921 121.223 0.022 0.000 2.947 273 L HA 0.522 4.861 4.340 -0.000 0.000 0.267 273 L C -1.677 175.188 176.870 -0.008 0.000 1.004 273 L CA -0.943 53.910 54.840 0.022 0.000 0.937 273 L CB 1.785 43.864 42.059 0.033 0.000 1.496 273 L HN -0.283 nan 8.230 nan 0.000 0.409 274 N N 1.163 119.859 118.700 -0.008 0.000 2.457 274 N HA 0.367 5.106 4.740 -0.000 0.000 0.250 274 N C 0.385 175.883 175.510 -0.020 0.000 0.982 274 N CA -0.511 52.527 53.050 -0.020 0.000 0.941 274 N CB 1.269 39.742 38.487 -0.022 0.000 1.120 274 N HN 0.625 nan 8.380 nan 0.000 0.505 275 R N 2.926 123.409 120.500 -0.028 0.000 2.189 275 R HA 0.043 4.383 4.340 -0.000 0.000 0.223 275 R C 1.275 177.561 176.300 -0.023 0.000 1.092 275 R CA 0.527 56.609 56.100 -0.029 0.000 0.989 275 R CB -0.348 29.926 30.300 -0.043 0.000 0.876 275 R HN 0.641 nan 8.270 nan 0.000 0.457 276 L N 0.399 121.602 121.223 -0.035 0.000 2.201 276 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 276 L C 1.553 178.408 176.870 -0.025 0.000 1.105 276 L CA 1.310 56.126 54.840 -0.041 0.000 0.775 276 L CB -0.269 41.743 42.059 -0.077 0.000 0.913 276 L HN 0.170 nan 8.230 nan 0.000 0.440 277 E N -0.407 119.783 120.200 -0.018 0.000 2.474 277 E HA 0.261 4.611 4.350 -0.000 0.000 0.194 277 E C 0.875 177.480 176.600 0.008 0.000 1.041 277 E CA 0.342 56.739 56.400 -0.005 0.000 0.874 277 E CB 0.574 30.271 29.700 -0.005 0.000 0.914 277 E HN 0.456 nan 8.360 nan 0.000 0.498 278 G N 0.366 109.172 108.800 0.010 0.000 2.341 278 G HA2 -0.028 3.931 3.960 -0.000 0.000 0.293 278 G HA3 -0.028 3.931 3.960 -0.000 0.000 0.293 278 G C -1.178 173.734 174.900 0.020 0.000 1.298 278 G CA -0.581 44.532 45.100 0.023 0.000 0.868 278 G HN -0.062 nan 8.290 nan 0.000 0.540 279 D N -0.211 120.210 120.400 0.035 0.000 2.479 279 D HA 0.163 4.802 4.640 -0.000 0.000 0.221 279 D C 0.622 176.955 176.300 0.054 0.000 1.104 279 D CA 0.719 54.737 54.000 0.030 0.000 0.849 279 D CB 0.874 41.712 40.800 0.063 0.000 1.072 279 D HN 0.433 nan 8.370 nan 0.000 0.502 280 Q N 0.429 120.270 119.800 0.068 0.000 2.348 280 Q HA 0.505 4.845 4.340 -0.000 0.000 0.271 280 Q C -0.301 175.740 176.000 0.068 0.000 1.067 280 Q CA -0.746 55.108 55.803 0.085 0.000 0.839 280 Q CB 2.913 31.707 28.738 0.093 0.000 1.354 280 Q HN -0.000 nan 8.270 nan 0.000 0.447 281 I N 1.794 122.409 120.570 0.074 0.000 2.436 281 I HA -0.049 4.121 4.170 -0.000 0.000 0.289 281 I C 1.189 177.339 176.117 0.054 0.000 1.083 281 I CA 0.280 61.621 61.300 0.068 0.000 1.372 281 I CB 0.781 38.826 38.000 0.075 0.000 1.408 281 I HN 0.728 nan 8.210 nan 0.000 0.516 282 S N 2.318 118.049 115.700 0.052 0.000 2.535 282 S HA 0.117 4.587 4.470 -0.000 0.000 0.214 282 S C 0.757 175.377 174.600 0.033 0.000 0.980 282 S CA -0.470 57.754 58.200 0.039 0.000 0.907 282 S CB 0.044 63.266 63.200 0.037 0.000 0.790 282 S HN 0.532 nan 8.310 nan 0.000 0.510 283 S N 4.912 120.637 115.700 0.043 0.000 2.537 283 S HA 0.280 4.750 4.470 -0.000 0.000 0.286 283 S C -2.089 172.491 174.600 -0.033 0.000 1.299 283 S CA -0.707 57.496 58.200 0.006 0.000 1.067 283 S CB 0.199 63.404 63.200 0.008 0.000 0.864 283 S HN 0.469 nan 8.310 nan 0.000 0.494 284 P HA 0.075 nan 4.420 nan 0.000 0.270 284 P C 0.894 178.150 177.300 -0.075 0.000 1.223 284 P CA -0.451 62.619 63.100 -0.051 0.000 0.785 284 P CB 0.547 32.218 31.700 -0.049 0.000 0.923 285 R N 2.187 122.656 120.500 -0.053 0.000 2.113 285 R HA -0.231 4.109 4.340 -0.000 0.000 0.244 285 R C 1.482 177.734 176.300 -0.079 0.000 1.142 285 R CA 2.511 58.579 56.100 -0.053 0.000 0.953 285 R CB -0.526 29.754 30.300 -0.033 0.000 0.860 285 R HN 0.524 nan 8.270 nan 0.000 0.438 286 N N -0.734 117.918 118.700 -0.080 0.000 2.409 286 N HA -0.065 4.675 4.740 -0.000 0.000 0.179 286 N C 1.526 176.951 175.510 -0.143 0.000 1.032 286 N CA 0.641 53.639 53.050 -0.087 0.000 0.898 286 N CB 0.291 38.741 38.487 -0.061 0.000 0.971 286 N HN 0.021 nan 8.380 nan 0.000 0.441 287 V N 0.640 120.431 119.914 -0.204 0.000 2.407 287 V HA -0.089 4.030 4.120 -0.000 0.000 0.245 287 V C 2.061 177.798 176.094 -0.595 0.000 1.041 287 V CA 0.835 62.902 62.300 -0.389 0.000 1.040 287 V CB -0.362 31.226 31.823 -0.392 0.000 0.671 287 V HN 0.270 nan 8.190 nan 0.000 0.455 288 L N 0.129 121.125 121.223 -0.377 0.000 2.042 288 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 288 L C 2.550 179.331 176.870 -0.149 0.000 1.076 288 L CA 2.336 57.029 54.840 -0.246 0.000 0.749 288 L CB -0.803 41.203 42.059 -0.088 0.000 0.893 288 L HN 0.290 nan 8.230 nan 0.000 0.432 289 S N -0.888 114.738 115.700 -0.125 0.000 2.382 289 S HA -0.200 4.270 4.470 -0.000 0.000 0.228 289 S C 1.820 176.389 174.600 -0.051 0.000 1.027 289 S CA 1.497 59.657 58.200 -0.066 0.000 0.991 289 S CB -0.246 62.920 63.200 -0.057 0.000 0.823 289 S HN 0.639 nan 8.310 nan 0.000 0.469 290 E N -0.394 119.751 120.200 -0.092 0.000 2.051 290 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 290 E C 1.912 178.559 176.600 0.078 0.000 0.991 290 E CA 1.340 57.725 56.400 -0.024 0.000 0.799 290 E CB -0.309 29.362 29.700 -0.048 0.000 0.748 290 E HN 0.567 nan 8.360 nan 0.000 0.449 291 Y N 1.515 121.784 120.300 -0.052 0.000 2.165 291 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 291 Y C 2.267 178.101 175.900 -0.109 0.000 1.155 291 Y CA 0.995 59.041 58.100 -0.092 0.000 1.164 291 Y CB -0.882 37.538 38.460 -0.066 0.000 0.978 291 Y HN 0.113 nan 8.280 nan 0.000 0.513 292 Q N -0.397 119.457 119.800 0.091 0.000 2.364 292 Q HA -0.197 4.142 4.340 -0.000 0.000 0.209 292 Q C 1.929 177.927 176.000 -0.004 0.000 0.977 292 Q CA 1.084 56.902 55.803 0.025 0.000 0.885 292 Q CB -0.164 28.584 28.738 0.016 0.000 0.941 292 Q HN 0.594 nan 8.270 nan 0.000 0.464 293 Q N -0.460 119.339 119.800 -0.001 0.000 2.408 293 Q HA 0.031 4.371 4.340 -0.000 0.000 0.205 293 Q C 1.600 177.583 176.000 -0.029 0.000 0.919 293 Q CA 0.034 55.840 55.803 0.004 0.000 0.932 293 Q CB 0.398 29.149 28.738 0.022 0.000 1.058 293 Q HN 0.300 nan 8.270 nan 0.000 0.517 294 R N 0.382 120.795 120.500 -0.145 0.000 2.066 294 R HA -0.106 4.233 4.340 -0.000 0.000 0.232 294 R C -0.766 175.361 176.300 -0.288 0.000 1.131 294 R CA 1.208 57.061 56.100 -0.413 0.000 0.955 294 R CB -1.136 28.615 30.300 -0.915 0.000 0.851 294 R HN 0.174 nan 8.270 nan 0.000 0.432 295 P HA -0.212 nan 4.420 nan 0.000 0.215 295 P C 1.146 178.479 177.300 0.054 0.000 1.153 295 P CA 1.256 64.313 63.100 -0.071 0.000 0.853 295 P CB -0.034 31.613 31.700 -0.089 0.000 0.788 296 Q N -0.209 119.647 119.800 0.093 0.000 2.084 296 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 296 Q C 2.352 178.519 176.000 0.278 0.000 0.978 296 Q CA 1.524 57.492 55.803 0.276 0.000 0.844 296 Q CB -0.264 28.623 28.738 0.249 0.000 0.898 296 Q HN -0.118 nan 8.270 nan 0.000 0.426 297 R N 0.527 121.143 120.500 0.193 0.000 2.083 297 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 297 R C 2.158 178.633 176.300 0.293 0.000 1.137 297 R CA 1.654 57.888 56.100 0.222 0.000 0.951 297 R CB -1.029 29.427 30.300 0.260 0.000 0.851 297 R HN 0.421 nan 8.270 nan 0.000 0.434 298 L N -0.167 121.261 121.223 0.341 0.000 2.017 298 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 298 L C 2.094 179.178 176.870 0.356 0.000 1.073 298 L CA 1.683 56.739 54.840 0.359 0.000 0.745 298 L CB -0.553 41.721 42.059 0.359 0.000 0.894 298 L HN 0.101 nan 8.230 nan 0.000 0.432 299 V N -0.296 119.808 119.914 0.317 0.000 2.453 299 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 299 V C 2.703 179.051 176.094 0.425 0.000 1.048 299 V CA 1.562 64.079 62.300 0.363 0.000 1.049 299 V CB -0.891 31.095 31.823 0.272 0.000 0.672 299 V HN 0.727 nan 8.190 nan 0.000 0.457 300 S N -0.536 115.392 115.700 0.381 0.000 2.402 300 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 300 S C 1.999 176.668 174.600 0.114 0.000 1.021 300 S CA 1.504 59.781 58.200 0.128 0.000 0.974 300 S CB -0.753 62.399 63.200 -0.081 0.000 0.800 300 S HN 0.613 nan 8.310 nan 0.000 0.484 301 Y N 1.758 122.108 120.300 0.084 0.000 2.163 301 Y HA -0.053 4.497 4.550 -0.000 0.000 0.288 301 Y C 2.042 177.974 175.900 0.054 0.000 1.136 301 Y CA 1.336 59.468 58.100 0.054 0.000 1.147 301 Y CB -0.754 37.754 38.460 0.080 0.000 0.987 301 Y HN 0.284 nan 8.280 nan 0.000 0.509 302 F N 0.408 120.390 119.950 0.053 0.000 2.091 302 F HA -0.296 4.231 4.527 -0.000 0.000 0.299 302 F C 2.047 177.735 175.800 -0.187 0.000 1.103 302 F CA 2.084 60.058 58.000 -0.044 0.000 1.228 302 F CB -0.701 38.339 39.000 0.067 0.000 0.984 302 F HN 0.067 nan 8.300 nan 0.000 0.477 303 I N 0.407 120.780 120.570 -0.329 0.000 2.142 303 I HA -0.340 3.830 4.170 -0.000 0.000 0.240 303 I C 2.595 178.364 176.117 -0.580 0.000 1.078 303 I CA 1.847 62.729 61.300 -0.697 0.000 1.343 303 I CB -0.692 37.030 38.000 -0.464 0.000 1.046 303 I HN 0.158 nan 8.210 nan 0.000 0.405 304 K N 1.194 121.370 120.400 -0.374 0.000 2.059 304 K HA -0.259 4.061 4.320 -0.000 0.000 0.212 304 K C 2.227 178.616 176.600 -0.352 0.000 1.050 304 K CA 1.644 57.745 56.287 -0.310 0.000 0.927 304 K CB 0.030 32.383 32.500 -0.246 0.000 0.714 304 K HN 0.082 nan 8.250 nan 0.000 0.447 305 K N 0.846 120.972 120.400 -0.457 0.000 2.026 305 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 305 K C 2.083 178.473 176.600 -0.350 0.000 1.048 305 K CA 1.211 57.252 56.287 -0.411 0.000 0.929 305 K CB -0.204 32.025 32.500 -0.452 0.000 0.713 305 K HN 0.160 nan 8.250 nan 0.000 0.439 306 K N 0.987 121.090 120.400 -0.494 0.000 2.057 306 K HA -0.058 4.261 4.320 -0.000 0.000 0.207 306 K C 2.329 178.827 176.600 -0.171 0.000 1.049 306 K CA 0.954 57.030 56.287 -0.353 0.000 0.931 306 K CB -0.367 31.860 32.500 -0.456 0.000 0.714 306 K HN 0.168 nan 8.250 nan 0.000 0.440 307 L N 1.226 122.320 121.223 -0.215 0.000 2.109 307 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 307 L C 2.049 178.872 176.870 -0.077 0.000 1.086 307 L CA 1.139 55.923 54.840 -0.094 0.000 0.760 307 L CB -0.463 41.526 42.059 -0.118 0.000 0.910 307 L HN 0.139 nan 8.230 nan 0.000 0.437 308 S N -0.754 114.876 115.700 -0.116 0.000 2.803 308 S HA 0.031 4.501 4.470 -0.000 0.000 0.226 308 S C 0.472 175.031 174.600 -0.068 0.000 0.962 308 S CA -0.329 57.819 58.200 -0.086 0.000 0.968 308 S CB -0.434 62.704 63.200 -0.103 0.000 0.786 308 S HN 0.320 nan 8.310 nan 0.000 0.527 309 K N 0.000 120.364 120.400 -0.060 0.000 2.780 309 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 309 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 309 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543