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 1qgu_1_B DATA FIRST_RESID 1 DATA SEQUENCE SQTIDKINSC YPLFEQDEYQ ELFRNKRQLE EAHDAQRVQE VFAWTTTAEY DATA SEQUENCE EALNFRREAL TVDPAKACQP LGAVLCSLGF ANTLPYVHGS QGCVAYFRTY DATA SEQUENCE FNRHFKEPIA CVSDSMTEDA AVFGGNNNMN LGLQNASALY KPEIIAVSTT DATA SEQUENCE CMAEVIGDDL QAFIANAKKD GFVDSSIAVP HAHTPSFIGS HVTGWDNMFE DATA SEQUENCE GFAKTFTADY QGQPGKLPKL NLVTGFETYL GNFRVLKRMM EQMAVPCSLL DATA SEQUENCE SDPSEVLDTP ADGHYRMYSG GTTQQEMKEA PDAIDTLLLQ PWQLLKSKKV DATA SEQUENCE VQEMWNQPAT EVAIPLGLAA TDELLMTVSQ LSGKPIADAL TLERGRLVDM DATA SEQUENCE MLDSHTWLHG KKFGLYGDPD FVMGLTRFLL ELGCEPTVIL SHNANKRWQK DATA SEQUENCE AMNKMLDASP YGRDSEVFIN CDLWHFRSLM FTRQPDFMIG NSYGKFIQRD DATA SEQUENCE TLAKGKAFEV PLIRLGFPLF DRHHLHRQTT WGYEGAMNIV TTLVNAVLEK DATA SEQUENCE LDSDTSQLGK TDYSFDLVR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.613 174.600 0.022 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 2 Q N 0.908 120.711 119.800 0.004 0.000 2.389 2 Q HA 0.613 4.951 4.340 -0.004 0.000 0.277 2 Q C -0.878 175.114 176.000 -0.014 0.000 1.082 2 Q CA -0.610 55.187 55.803 -0.011 0.000 0.810 2 Q CB 2.375 31.105 28.738 -0.014 0.000 1.374 2 Q HN 1.007 nan 8.270 nan 0.000 0.422 3 T N -2.029 112.513 114.554 -0.020 0.000 2.929 3 T HA 0.363 4.710 4.350 -0.004 0.000 0.284 3 T C 0.998 175.687 174.700 -0.017 0.000 1.014 3 T CA -0.627 61.463 62.100 -0.017 0.000 1.051 3 T CB 0.887 69.743 68.868 -0.019 0.000 1.028 3 T HN 0.477 nan 8.240 nan 0.000 0.485 4 I N 2.058 122.620 120.570 -0.013 0.000 2.394 4 I HA 0.061 4.229 4.170 -0.004 0.000 0.251 4 I C 2.308 178.418 176.117 -0.013 0.000 1.136 4 I CA 2.210 63.503 61.300 -0.012 0.000 1.425 4 I CB -0.873 37.122 38.000 -0.009 0.000 1.079 4 I HN 0.959 nan 8.210 nan 0.000 0.425 5 D N 0.009 120.401 120.400 -0.013 0.000 2.323 5 D HA 0.279 4.917 4.640 -0.004 0.000 0.209 5 D C 1.305 177.595 176.300 -0.017 0.000 0.973 5 D CA 1.041 55.033 54.000 -0.013 0.000 0.874 5 D CB -0.435 40.359 40.800 -0.011 0.000 0.930 5 D HN 0.454 nan 8.370 nan 0.000 0.521 6 K N 0.461 120.848 120.400 -0.022 0.000 2.803 6 K HA 0.612 4.930 4.320 -0.004 0.000 0.229 6 K C -0.675 175.902 176.600 -0.038 0.000 1.084 6 K CA -0.541 55.729 56.287 -0.029 0.000 1.063 6 K CB -0.080 32.402 32.500 -0.030 0.000 1.254 6 K HN 0.401 nan 8.250 nan 0.000 0.551 7 I N 2.453 123.000 120.570 -0.038 0.000 2.416 7 I HA 0.204 4.372 4.170 -0.004 0.000 0.288 7 I C -0.164 175.911 176.117 -0.069 0.000 1.051 7 I CA -0.821 60.451 61.300 -0.048 0.000 1.375 7 I CB 1.266 39.245 38.000 -0.036 0.000 1.407 7 I HN 0.544 nan 8.210 nan 0.000 0.516 8 N N 4.816 123.457 118.700 -0.098 0.000 2.421 8 N HA 0.293 5.031 4.740 -0.004 0.000 0.285 8 N C -0.533 174.876 175.510 -0.169 0.000 1.027 8 N CA -0.336 52.629 53.050 -0.142 0.000 0.918 8 N CB 1.759 40.133 38.487 -0.188 0.000 1.152 8 N HN 0.474 nan 8.380 nan 0.000 0.485 9 S N 0.397 116.012 115.700 -0.142 0.000 2.608 9 S HA 0.041 4.509 4.470 -0.004 0.000 0.261 9 S C 1.857 176.311 174.600 -0.242 0.000 1.314 9 S CA -0.784 57.333 58.200 -0.138 0.000 0.992 9 S CB 0.496 63.665 63.200 -0.052 0.000 0.935 9 S HN 0.810 nan 8.310 nan 0.000 0.564 10 C N 0.223 119.379 119.300 -0.240 0.000 2.260 10 C HA -0.253 4.204 4.460 -0.004 0.000 0.258 10 C C 1.231 176.090 174.990 -0.219 0.000 1.091 10 C CA 0.849 59.677 59.018 -0.317 0.000 1.816 10 C CB -1.709 26.099 27.740 0.112 0.000 1.941 10 C HN 0.764 nan 8.230 nan 0.000 0.412 11 Y N 5.189 125.449 120.300 -0.066 0.000 2.341 11 Y HA 0.535 5.083 4.550 -0.004 0.000 0.340 11 Y C -1.939 173.923 175.900 -0.063 0.000 0.997 11 Y CA -2.458 55.625 58.100 -0.028 0.000 1.149 11 Y CB 1.206 39.690 38.460 0.040 0.000 1.171 11 Y HN 0.303 nan 8.280 nan 0.000 0.494 12 P HA 0.044 nan 4.420 nan 0.000 0.289 12 P C 0.860 177.882 177.300 -0.464 0.000 1.599 12 P CA 0.002 62.524 63.100 -0.963 0.000 1.239 12 P CB 0.516 31.605 31.700 -1.019 0.000 1.581 13 L N 0.472 121.415 121.223 -0.465 0.000 1.997 13 L HA -0.152 4.186 4.340 -0.004 0.000 0.216 13 L C 1.666 178.270 176.870 -0.443 0.000 1.074 13 L CA 2.281 56.818 54.840 -0.505 0.000 0.763 13 L CB -1.395 40.178 42.059 -0.809 0.000 0.890 13 L HN -0.156 nan 8.230 nan 0.000 0.434 14 F N -0.150 119.675 119.950 -0.209 0.000 2.771 14 F HA 0.008 4.533 4.527 -0.004 0.000 0.299 14 F C 2.188 178.003 175.800 0.025 0.000 1.177 14 F CA 0.281 58.167 58.000 -0.189 0.000 1.450 14 F CB -0.705 38.280 39.000 -0.025 0.000 1.114 14 F HN 0.190 nan 8.300 nan 0.000 0.587 15 E N 0.192 120.468 120.200 0.127 0.000 2.427 15 E HA -0.056 4.292 4.350 -0.004 0.000 0.196 15 E C 0.675 177.325 176.600 0.083 0.000 1.028 15 E CA 0.244 56.714 56.400 0.117 0.000 0.864 15 E CB -0.268 29.455 29.700 0.038 0.000 0.813 15 E HN 0.505 nan 8.360 nan 0.000 0.514 16 Q N 0.855 120.708 119.800 0.088 0.000 2.421 16 Q HA -0.022 4.316 4.340 -0.004 0.000 0.255 16 Q C 0.574 176.613 176.000 0.065 0.000 1.013 16 Q CA -0.237 55.611 55.803 0.075 0.000 0.895 16 Q CB 0.629 29.429 28.738 0.104 0.000 1.271 16 Q HN -0.058 nan 8.270 nan 0.000 0.460 17 D N 1.517 121.927 120.400 0.016 0.000 2.133 17 D HA -0.222 4.415 4.640 -0.004 0.000 0.195 17 D C 1.758 178.022 176.300 -0.060 0.000 0.997 17 D CA 1.522 55.515 54.000 -0.012 0.000 0.840 17 D CB 0.039 40.827 40.800 -0.019 0.000 0.947 17 D HN 0.641 nan 8.370 nan 0.000 0.452 18 E N 0.076 120.208 120.200 -0.113 0.000 2.153 18 E HA -0.220 4.128 4.350 -0.004 0.000 0.194 18 E C 1.779 178.162 176.600 -0.362 0.000 0.988 18 E CA 1.002 57.257 56.400 -0.242 0.000 0.811 18 E CB -0.796 28.715 29.700 -0.315 0.000 0.746 18 E HN 0.439 nan 8.360 nan 0.000 0.466 19 Y N 1.356 121.549 120.300 -0.178 0.000 2.365 19 Y HA 0.030 4.578 4.550 -0.004 0.000 0.293 19 Y C 2.638 178.138 175.900 -0.668 0.000 1.119 19 Y CA 0.896 58.748 58.100 -0.413 0.000 1.203 19 Y CB 0.027 38.322 38.460 -0.275 0.000 1.026 19 Y HN -0.034 nan 8.280 nan 0.000 0.549 20 Q N 0.398 120.088 119.800 -0.183 0.000 2.119 20 Q HA -0.223 4.115 4.340 -0.004 0.000 0.201 20 Q C 2.105 178.085 176.000 -0.033 0.000 0.972 20 Q CA 1.508 57.277 55.803 -0.057 0.000 0.847 20 Q CB -0.295 28.471 28.738 0.046 0.000 0.903 20 Q HN 0.630 nan 8.270 nan 0.000 0.433 21 E N 0.370 120.528 120.200 -0.071 0.000 2.072 21 E HA -0.162 4.186 4.350 -0.004 0.000 0.191 21 E C 2.054 178.628 176.600 -0.044 0.000 0.985 21 E CA 0.391 56.765 56.400 -0.043 0.000 0.801 21 E CB 0.018 29.681 29.700 -0.061 0.000 0.750 21 E HN 0.160 nan 8.360 nan 0.000 0.452 22 L N 0.447 121.599 121.223 -0.120 0.000 2.012 22 L HA -0.180 4.158 4.340 -0.004 0.000 0.210 22 L C 2.085 179.009 176.870 0.089 0.000 1.073 22 L CA 1.652 56.452 54.840 -0.067 0.000 0.748 22 L CB -0.532 41.441 42.059 -0.142 0.000 0.891 22 L HN 0.155 nan 8.230 nan 0.000 0.431 23 F N -0.080 119.902 119.950 0.053 0.000 2.186 23 F HA -0.112 4.413 4.527 -0.004 0.000 0.299 23 F C 2.642 178.455 175.800 0.020 0.000 1.090 23 F CA 1.077 59.096 58.000 0.033 0.000 1.307 23 F CB -1.071 37.954 39.000 0.041 0.000 1.019 23 F HN 0.073 nan 8.300 nan 0.000 0.489 24 R N 0.180 120.798 120.500 0.197 0.000 2.081 24 R HA -0.146 4.192 4.340 -0.004 0.000 0.235 24 R C 1.955 178.302 176.300 0.079 0.000 1.131 24 R CA 1.401 57.569 56.100 0.112 0.000 0.960 24 R CB -0.416 29.927 30.300 0.073 0.000 0.856 24 R HN 0.244 nan 8.270 nan 0.000 0.436 25 N N 0.779 119.520 118.700 0.069 0.000 2.188 25 N HA -0.169 4.569 4.740 -0.004 0.000 0.184 25 N C 1.541 177.081 175.510 0.051 0.000 1.018 25 N CA 1.084 54.161 53.050 0.045 0.000 0.858 25 N CB -0.133 38.370 38.487 0.026 0.000 0.989 25 N HN 0.227 nan 8.380 nan 0.000 0.426 26 K N 1.280 121.728 120.400 0.080 0.000 2.148 26 K HA -0.024 4.294 4.320 -0.004 0.000 0.204 26 K C 2.060 178.683 176.600 0.038 0.000 1.050 26 K CA 0.662 56.988 56.287 0.065 0.000 0.942 26 K CB 0.130 32.690 32.500 0.099 0.000 0.724 26 K HN 0.007 nan 8.250 nan 0.000 0.446 27 R N 0.812 121.339 120.500 0.045 0.000 2.127 27 R HA -0.149 4.189 4.340 -0.004 0.000 0.238 27 R C 1.947 178.252 176.300 0.008 0.000 1.134 27 R CA 1.706 57.818 56.100 0.020 0.000 0.975 27 R CB -0.018 30.300 30.300 0.030 0.000 0.865 27 R HN 0.370 nan 8.270 nan 0.000 0.447 28 Q N -0.189 119.620 119.800 0.015 0.000 2.364 28 Q HA -0.110 4.228 4.340 -0.004 0.000 0.209 28 Q C 1.361 177.359 176.000 -0.003 0.000 0.977 28 Q CA 0.852 56.658 55.803 0.005 0.000 0.885 28 Q CB 0.159 28.903 28.738 0.010 0.000 0.941 28 Q HN 0.392 nan 8.270 nan 0.000 0.464 29 L N -0.318 120.903 121.223 -0.003 0.000 2.667 29 L HA 0.087 4.425 4.340 -0.004 0.000 0.232 29 L C 1.024 177.883 176.870 -0.020 0.000 1.138 29 L CA 0.157 54.992 54.840 -0.009 0.000 0.921 29 L CB 0.405 42.463 42.059 -0.001 0.000 1.180 29 L HN 0.085 nan 8.230 nan 0.000 0.487 30 E N 0.002 120.186 120.200 -0.027 0.000 2.498 30 E HA 0.043 4.391 4.350 -0.004 0.000 0.203 30 E C -0.318 176.241 176.600 -0.068 0.000 1.013 30 E CA -0.160 56.214 56.400 -0.043 0.000 0.927 30 E CB 0.466 30.140 29.700 -0.042 0.000 1.012 30 E HN 0.267 nan 8.360 nan 0.000 0.482 31 E N 0.657 120.818 120.200 -0.065 0.000 2.199 31 E HA -0.230 4.118 4.350 -0.004 0.000 0.208 31 E C -0.453 176.056 176.600 -0.153 0.000 1.310 31 E CA 0.047 56.391 56.400 -0.094 0.000 0.709 31 E CB -1.088 28.552 29.700 -0.100 0.000 1.127 31 E HN 0.313 nan 8.360 nan 0.000 0.354 32 A N 1.600 124.356 122.820 -0.107 0.000 2.462 32 A HA 0.127 4.445 4.320 -0.004 0.000 0.243 32 A C 0.374 177.888 177.584 -0.117 0.000 1.076 32 A CA -0.179 51.793 52.037 -0.108 0.000 0.773 32 A CB 0.333 19.312 19.000 -0.034 0.000 1.010 32 A HN 0.333 nan 8.150 nan 0.000 0.493 33 H N 0.416 119.483 119.070 -0.005 0.000 2.929 33 H HA 0.200 4.753 4.556 -0.004 0.000 0.358 33 H C 1.072 176.400 175.328 -0.001 0.000 1.111 33 H CA 1.115 57.161 56.048 -0.003 0.000 1.409 33 H CB 0.173 29.935 29.762 -0.001 0.000 1.373 33 H HN 0.901 nan 8.280 nan 0.000 0.610 34 D N 0.687 121.165 120.400 0.129 0.000 2.400 34 D HA 0.280 4.917 4.640 -0.004 0.000 0.238 34 D C 1.289 177.628 176.300 0.065 0.000 1.157 34 D CA 0.198 54.240 54.000 0.070 0.000 0.889 34 D CB 0.438 41.267 40.800 0.050 0.000 1.199 34 D HN 0.620 nan 8.370 nan 0.000 0.436 35 A N -0.146 122.701 122.820 0.044 0.000 1.940 35 A HA -0.180 4.138 4.320 -0.004 0.000 0.219 35 A C 2.137 179.740 177.584 0.032 0.000 1.176 35 A CA 2.303 54.361 52.037 0.036 0.000 0.631 35 A CB -0.526 18.490 19.000 0.027 0.000 0.814 35 A HN 0.809 nan 8.150 nan 0.000 0.446 36 Q N -0.961 118.856 119.800 0.028 0.000 2.167 36 Q HA -0.210 4.128 4.340 -0.004 0.000 0.202 36 Q C 2.202 178.212 176.000 0.018 0.000 0.970 36 Q CA 1.658 57.474 55.803 0.022 0.000 0.855 36 Q CB -0.059 28.688 28.738 0.016 0.000 0.911 36 Q HN 0.531 nan 8.270 nan 0.000 0.438 37 R N -0.360 120.149 120.500 0.015 0.000 2.090 37 R HA -0.043 4.295 4.340 -0.004 0.000 0.228 37 R C 1.930 178.224 176.300 -0.011 0.000 1.110 37 R CA 1.386 57.479 56.100 -0.012 0.000 0.973 37 R CB -0.553 29.736 30.300 -0.019 0.000 0.869 37 R HN 0.176 nan 8.270 nan 0.000 0.440 38 V N 0.834 120.761 119.914 0.022 0.000 2.358 38 V HA -0.207 3.911 4.120 -0.004 0.000 0.246 38 V C 2.306 178.447 176.094 0.079 0.000 1.047 38 V CA 2.040 64.365 62.300 0.041 0.000 1.035 38 V CB -0.570 31.286 31.823 0.054 0.000 0.658 38 V HN 0.389 nan 8.190 nan 0.000 0.452 39 Q N 0.771 120.612 119.800 0.069 0.000 2.079 39 Q HA -0.206 4.131 4.340 -0.004 0.000 0.200 39 Q C 2.039 178.115 176.000 0.126 0.000 0.974 39 Q CA 2.016 57.882 55.803 0.106 0.000 0.840 39 Q CB -0.372 28.405 28.738 0.065 0.000 0.898 39 Q HN 0.705 nan 8.270 nan 0.000 0.430 40 E N -0.870 119.367 120.200 0.061 0.000 2.085 40 E HA -0.159 4.189 4.350 -0.004 0.000 0.194 40 E C 1.939 178.573 176.600 0.057 0.000 0.994 40 E CA 1.514 57.934 56.400 0.034 0.000 0.801 40 E CB -0.023 29.665 29.700 -0.019 0.000 0.743 40 E HN 0.204 nan 8.360 nan 0.000 0.453 41 V N 0.785 120.740 119.914 0.069 0.000 2.453 41 V HA -0.201 3.917 4.120 -0.004 0.000 0.247 41 V C 1.922 178.113 176.094 0.160 0.000 1.048 41 V CA 1.499 63.885 62.300 0.142 0.000 1.049 41 V CB -0.448 31.429 31.823 0.089 0.000 0.672 41 V HN 0.249 nan 8.190 nan 0.000 0.457 42 F N 1.927 121.880 119.950 0.005 0.000 2.102 42 F HA -0.157 4.368 4.527 -0.004 0.000 0.298 42 F C 2.281 177.989 175.800 -0.154 0.000 1.105 42 F CA 1.536 59.497 58.000 -0.065 0.000 1.239 42 F CB -0.576 38.399 39.000 -0.042 0.000 0.991 42 F HN 0.070 nan 8.300 nan 0.000 0.474 43 A N -0.106 122.610 122.820 -0.173 0.000 1.908 43 A HA -0.261 4.057 4.320 -0.004 0.000 0.218 43 A C 2.098 179.469 177.584 -0.355 0.000 1.181 43 A CA 1.636 53.478 52.037 -0.325 0.000 0.627 43 A CB -1.956 17.006 19.000 -0.062 0.000 0.818 43 A HN 0.771 nan 8.150 nan 0.000 0.445 44 W N 1.859 122.938 121.300 -0.369 0.000 2.363 44 W HA -0.210 4.448 4.660 -0.004 0.000 0.296 44 W C 2.361 178.571 176.519 -0.514 0.000 1.212 44 W CA 2.748 59.903 57.345 -0.317 0.000 1.260 44 W CB -0.647 28.706 29.460 -0.177 0.000 1.131 44 W HN 0.408 nan 8.180 nan 0.000 0.530 45 T N -2.563 111.445 114.554 -0.910 0.000 3.051 45 T HA -0.153 4.195 4.350 -0.004 0.000 0.269 45 T C 1.485 175.436 174.700 -1.250 0.000 1.127 45 T CA 1.663 62.792 62.100 -1.617 0.000 1.107 45 T CB -1.021 67.116 68.868 -1.218 0.000 0.898 45 T HN 0.280 nan 8.240 nan 0.000 0.517 46 T N -0.161 113.677 114.554 -1.194 0.000 3.086 46 T HA 0.181 4.529 4.350 -0.004 0.000 0.250 46 T C 0.922 175.195 174.700 -0.712 0.000 1.074 46 T CA 0.132 61.386 62.100 -1.411 0.000 0.988 46 T CB -0.481 67.350 68.868 -1.728 0.000 0.988 46 T HN 0.622 nan 8.240 nan 0.000 0.530 47 T N -1.434 112.824 114.554 -0.493 0.000 2.881 47 T HA 0.734 5.082 4.350 -0.004 0.000 0.278 47 T C 1.677 176.287 174.700 -0.151 0.000 0.982 47 T CA -0.301 61.643 62.100 -0.260 0.000 0.989 47 T CB 1.333 70.100 68.868 -0.168 0.000 1.058 47 T HN 0.100 nan 8.240 nan 0.000 0.529 48 A N -0.114 122.652 122.820 -0.090 0.000 1.969 48 A HA -0.034 4.284 4.320 -0.004 0.000 0.218 48 A C 2.263 179.828 177.584 -0.032 0.000 1.169 48 A CA 1.614 53.619 52.037 -0.053 0.000 0.635 48 A CB -1.054 17.922 19.000 -0.041 0.000 0.810 48 A HN 1.032 nan 8.150 nan 0.000 0.445 49 E N -1.274 118.918 120.200 -0.013 0.000 2.058 49 E HA -0.264 4.084 4.350 -0.004 0.000 0.194 49 E C 1.841 178.434 176.600 -0.011 0.000 0.997 49 E CA 1.671 58.090 56.400 0.032 0.000 0.801 49 E CB -0.350 29.425 29.700 0.126 0.000 0.746 49 E HN 0.707 nan 8.360 nan 0.000 0.450 50 Y N 1.578 121.689 120.300 -0.316 0.000 2.181 50 Y HA -0.208 4.340 4.550 -0.004 0.000 0.288 50 Y C 2.273 178.027 175.900 -0.244 0.000 1.146 50 Y CA 2.234 60.023 58.100 -0.519 0.000 1.164 50 Y CB -0.196 37.692 38.460 -0.954 0.000 0.982 50 Y HN 0.153 nan 8.280 nan 0.000 0.515 51 E N -0.059 120.117 120.200 -0.041 0.000 2.097 51 E HA -0.284 4.064 4.350 -0.004 0.000 0.196 51 E C 2.256 178.918 176.600 0.105 0.000 1.000 51 E CA 1.320 57.752 56.400 0.053 0.000 0.804 51 E CB -0.351 29.375 29.700 0.043 0.000 0.740 51 E HN 0.558 nan 8.360 nan 0.000 0.454 52 A N 0.861 123.695 122.820 0.022 0.000 1.902 52 A HA -0.152 4.166 4.320 -0.004 0.000 0.217 52 A C 2.203 179.816 177.584 0.048 0.000 1.181 52 A CA 1.319 53.384 52.037 0.048 0.000 0.623 52 A CB -0.641 18.370 19.000 0.019 0.000 0.818 52 A HN 0.319 nan 8.150 nan 0.000 0.443 53 L N -0.394 120.800 121.223 -0.047 0.000 2.083 53 L HA -0.182 4.156 4.340 -0.004 0.000 0.209 53 L C 2.504 179.297 176.870 -0.128 0.000 1.083 53 L CA 1.441 56.228 54.840 -0.089 0.000 0.752 53 L CB -0.691 41.278 42.059 -0.151 0.000 0.899 53 L HN 0.426 nan 8.230 nan 0.000 0.433 54 N N 0.642 119.210 118.700 -0.220 0.000 2.166 54 N HA -0.187 4.551 4.740 -0.004 0.000 0.186 54 N C 1.501 176.997 175.510 -0.022 0.000 1.019 54 N CA 1.512 54.444 53.050 -0.197 0.000 0.856 54 N CB -0.163 38.181 38.487 -0.239 0.000 0.993 54 N HN 0.195 nan 8.380 nan 0.000 0.426 55 F N 0.370 120.362 119.950 0.070 0.000 2.811 55 F HA 0.235 4.760 4.527 -0.003 0.000 0.301 55 F C 1.807 177.647 175.800 0.067 0.000 1.151 55 F CA 0.153 58.218 58.000 0.108 0.000 1.412 55 F CB 0.205 39.229 39.000 0.039 0.000 1.113 55 F HN -0.029 nan 8.300 nan 0.000 0.579 56 R N -0.196 120.392 120.500 0.147 0.000 2.300 56 R HA 0.116 4.454 4.340 -0.004 0.000 0.199 56 R C 0.585 176.923 176.300 0.063 0.000 0.920 56 R CA -0.129 56.026 56.100 0.091 0.000 1.046 56 R CB 0.059 30.393 30.300 0.058 0.000 0.984 56 R HN 0.124 nan 8.270 nan 0.000 0.493 57 R N 1.229 121.763 120.500 0.057 0.000 2.585 57 R HA -0.073 4.265 4.340 -0.004 0.000 0.275 57 R C 0.536 176.868 176.300 0.052 0.000 1.018 57 R CA 0.662 56.782 56.100 0.034 0.000 1.072 57 R CB 0.400 30.701 30.300 0.001 0.000 0.953 57 R HN 0.300 nan 8.270 nan 0.000 0.419 58 E N 1.152 121.373 120.200 0.035 0.000 2.421 58 E HA 0.068 4.416 4.350 -0.004 0.000 0.209 58 E C 0.847 177.466 176.600 0.031 0.000 0.871 58 E CA 0.423 56.846 56.400 0.038 0.000 1.064 58 E CB 0.846 30.566 29.700 0.033 0.000 1.075 58 E HN 0.680 nan 8.360 nan 0.000 0.513 59 A N 0.642 123.471 122.820 0.016 0.000 1.975 59 A HA 0.221 4.539 4.320 -0.004 0.000 0.197 59 A C 0.590 178.172 177.584 -0.003 0.000 1.537 59 A CA -0.259 51.783 52.037 0.009 0.000 0.972 59 A CB 0.232 19.232 19.000 0.001 0.000 1.019 59 A HN 0.132 nan 8.150 nan 0.000 0.488 60 L N 1.687 122.896 121.223 -0.023 0.000 2.331 60 L HA 0.527 4.865 4.340 -0.004 0.000 0.278 60 L C -0.602 176.234 176.870 -0.057 0.000 1.106 60 L CA 0.682 55.491 54.840 -0.051 0.000 0.824 60 L CB 1.131 43.141 42.059 -0.082 0.000 1.142 60 L HN 0.127 nan 8.230 nan 0.000 0.443 61 T N 4.716 119.240 114.554 -0.051 0.000 2.794 61 T HA 0.638 4.985 4.350 -0.004 0.000 0.280 61 T C -0.845 173.791 174.700 -0.105 0.000 0.987 61 T CA -0.381 61.692 62.100 -0.045 0.000 0.993 61 T CB 1.317 70.211 68.868 0.043 0.000 0.939 61 T HN 0.390 nan 8.240 nan 0.000 0.449 62 V N 3.554 123.381 119.914 -0.145 0.000 2.483 62 V HA 0.345 4.463 4.120 -0.004 0.000 0.297 62 V C -0.703 175.336 176.094 -0.091 0.000 1.027 62 V CA -1.011 61.178 62.300 -0.185 0.000 0.855 62 V CB 1.519 33.130 31.823 -0.354 0.000 0.995 62 V HN 0.974 nan 8.190 nan 0.000 0.424 63 D N 3.460 123.798 120.400 -0.104 0.000 2.828 63 D HA -0.106 4.532 4.640 -0.004 0.000 0.241 63 D C -2.146 174.100 176.300 -0.090 0.000 1.142 63 D CA 0.373 54.313 54.000 -0.100 0.000 0.755 63 D CB -0.631 40.178 40.800 0.016 0.000 1.014 63 D HN 0.469 nan 8.370 nan 0.000 0.420 64 P HA 0.234 nan 4.420 nan 0.000 0.270 64 P C -0.260 177.082 177.300 0.070 0.000 1.223 64 P CA -0.230 62.957 63.100 0.145 0.000 0.785 64 P CB 0.909 32.693 31.700 0.141 0.000 0.923 65 A N 2.438 125.444 122.820 0.309 0.000 3.154 65 A HA 0.414 4.732 4.320 -0.004 0.000 0.310 65 A C 0.247 177.947 177.584 0.195 0.000 1.093 65 A CA -0.285 51.857 52.037 0.175 0.000 1.006 65 A CB -0.446 18.599 19.000 0.075 0.000 1.084 65 A HN 0.607 nan 8.150 nan 0.000 0.549 66 K N -1.476 118.982 120.400 0.096 0.000 2.607 66 K HA 0.827 5.145 4.320 -0.004 0.000 0.287 66 K C -0.661 175.965 176.600 0.044 0.000 0.996 66 K CA -0.508 55.835 56.287 0.092 0.000 0.876 66 K CB 1.219 33.683 32.500 -0.060 0.000 1.496 66 K HN 0.462 nan 8.250 nan 0.000 0.415 67 A N 0.284 123.179 122.820 0.124 0.000 2.470 67 A HA 0.791 5.108 4.320 -0.004 0.000 0.271 67 A C -0.444 177.209 177.584 0.115 0.000 1.269 67 A CA -0.461 51.587 52.037 0.018 0.000 0.828 67 A CB 0.612 19.540 19.000 -0.120 0.000 1.374 67 A HN 1.133 nan 8.150 nan 0.000 0.454 68 C N -1.405 117.935 119.300 0.066 0.000 2.335 68 C HA 0.532 4.990 4.460 -0.004 0.000 0.363 68 C C 1.469 176.499 174.990 0.065 0.000 1.198 68 C CA -0.342 58.717 59.018 0.068 0.000 2.279 68 C CB 0.410 28.203 27.740 0.088 0.000 2.334 68 C HN 0.926 nan 8.230 nan 0.000 0.559 69 Q N 1.738 121.553 119.800 0.026 0.000 2.029 69 Q HA -0.162 4.176 4.340 -0.004 0.000 0.209 69 Q C -0.309 175.697 176.000 0.011 0.000 0.999 69 Q CA 2.589 58.407 55.803 0.024 0.000 0.857 69 Q CB -1.435 27.299 28.738 -0.008 0.000 0.926 69 Q HN 0.743 nan 8.270 nan 0.000 0.415 70 P HA -0.183 nan 4.420 nan 0.000 0.219 70 P C 1.529 178.549 177.300 -0.466 0.000 1.146 70 P CA 1.016 63.982 63.100 -0.223 0.000 0.808 70 P CB -0.134 31.464 31.700 -0.170 0.000 0.779 71 L N 0.360 121.278 121.223 -0.508 0.000 2.042 71 L HA -0.071 4.267 4.340 -0.004 0.000 0.210 71 L C 2.514 179.581 176.870 0.328 0.000 1.076 71 L CA 2.481 57.178 54.840 -0.239 0.000 0.749 71 L CB -1.475 40.567 42.059 -0.028 0.000 0.893 71 L HN -0.036 nan 8.230 nan 0.000 0.432 72 G N -1.504 107.545 108.800 0.415 0.000 2.403 72 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.216 72 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.216 72 G C 1.594 176.743 174.900 0.416 0.000 1.154 72 G CA 0.613 46.139 45.100 0.709 0.000 0.784 72 G HN 0.606 nan 8.290 nan 0.000 0.538 73 A N 0.294 123.230 122.820 0.195 0.000 1.902 73 A HA 0.083 4.401 4.320 -0.004 0.000 0.217 73 A C 2.587 180.218 177.584 0.077 0.000 1.181 73 A CA 1.721 53.809 52.037 0.084 0.000 0.623 73 A CB -0.611 18.429 19.000 0.067 0.000 0.818 73 A HN 0.233 nan 8.150 nan 0.000 0.443 74 V N -0.279 119.703 119.914 0.113 0.000 2.287 74 V HA -0.250 3.868 4.120 -0.004 0.000 0.248 74 V C 2.499 178.662 176.094 0.116 0.000 1.053 74 V CA 2.041 64.435 62.300 0.156 0.000 1.027 74 V CB -0.787 31.172 31.823 0.225 0.000 0.646 74 V HN 0.591 nan 8.190 nan 0.000 0.447 75 L N -0.137 121.180 121.223 0.156 0.000 2.046 75 L HA -0.168 4.170 4.340 -0.004 0.000 0.208 75 L C 2.468 179.295 176.870 -0.072 0.000 1.077 75 L CA 2.237 57.039 54.840 -0.063 0.000 0.747 75 L CB -0.920 41.069 42.059 -0.116 0.000 0.896 75 L HN 0.483 nan 8.230 nan 0.000 0.432 76 C N -1.107 118.058 119.300 -0.225 0.000 2.413 76 C HA -0.174 4.284 4.460 -0.004 0.000 0.276 76 C C 3.002 177.842 174.990 -0.250 0.000 1.236 76 C CA 1.444 60.084 59.018 -0.631 0.000 1.735 76 C CB -1.060 25.938 27.740 -1.236 0.000 2.031 76 C HN 0.695 nan 8.230 nan 0.000 0.474 77 S N 0.782 116.449 115.700 -0.055 0.000 2.382 77 S HA -0.104 4.364 4.470 -0.004 0.000 0.228 77 S C 1.610 176.293 174.600 0.137 0.000 1.027 77 S CA 1.567 59.861 58.200 0.156 0.000 0.991 77 S CB -0.441 62.909 63.200 0.249 0.000 0.823 77 S HN 0.682 nan 8.310 nan 0.000 0.469 78 L N 0.956 122.185 121.223 0.010 0.000 2.353 78 L HA -0.052 4.286 4.340 -0.004 0.000 0.220 78 L C 2.256 179.042 176.870 -0.140 0.000 1.133 78 L CA 0.839 55.649 54.840 -0.050 0.000 0.798 78 L CB -0.594 41.370 42.059 -0.158 0.000 0.922 78 L HN 0.400 nan 8.230 nan 0.000 0.445 79 G N -1.178 107.485 108.800 -0.228 0.000 3.181 79 G HA2 0.075 4.032 3.960 -0.004 0.000 0.219 79 G HA3 0.075 4.032 3.960 -0.004 0.000 0.219 79 G C 0.061 174.604 174.900 -0.596 0.000 1.182 79 G CA -0.268 44.577 45.100 -0.425 0.000 0.791 79 G HN 0.057 nan 8.290 nan 0.000 0.537 80 F N 0.223 120.042 119.950 -0.219 0.000 2.507 80 F HA 0.650 5.175 4.527 -0.003 0.000 0.327 80 F C 0.660 176.398 175.800 -0.103 0.000 1.068 80 F CA -1.333 56.558 58.000 -0.181 0.000 0.965 80 F CB 1.756 40.647 39.000 -0.183 0.000 1.192 80 F HN 0.030 nan 8.300 nan 0.000 0.476 81 A N 2.227 125.079 122.820 0.053 0.000 2.511 81 A HA 0.198 4.516 4.320 -0.004 0.000 0.242 81 A C 0.554 178.105 177.584 -0.056 0.000 1.069 81 A CA -0.321 51.707 52.037 -0.016 0.000 0.763 81 A CB -0.356 18.618 19.000 -0.044 0.000 1.001 81 A HN 0.894 nan 8.150 nan 0.000 0.498 82 N N 0.648 119.250 118.700 -0.163 0.000 2.727 82 N HA -0.132 4.606 4.740 -0.004 0.000 0.249 82 N C -0.449 174.746 175.510 -0.526 0.000 1.048 82 N CA 1.679 54.377 53.050 -0.586 0.000 0.714 82 N CB -1.352 36.874 38.487 -0.436 0.000 0.959 82 N HN 0.709 nan 8.380 nan 0.000 0.544 83 T N 0.960 115.419 114.554 -0.158 0.000 2.794 83 T HA 0.499 4.847 4.350 -0.004 0.000 0.280 83 T C 0.283 175.121 174.700 0.231 0.000 0.987 83 T CA -0.589 61.551 62.100 0.068 0.000 0.993 83 T CB 2.054 71.065 68.868 0.237 0.000 0.939 83 T HN 0.183 nan 8.240 nan 0.000 0.449 84 L N 6.665 128.034 121.223 0.243 0.000 2.276 84 L HA 0.517 4.855 4.340 -0.004 0.000 0.286 84 L C -2.637 174.383 176.870 0.248 0.000 1.024 84 L CA -2.258 52.762 54.840 0.301 0.000 0.826 84 L CB 0.827 43.080 42.059 0.324 0.000 1.211 84 L HN 0.299 nan 8.230 nan 0.000 0.422 85 P HA 0.119 nan 4.420 nan 0.000 0.268 85 P C -1.931 175.537 177.300 0.281 0.000 1.204 85 P CA 0.343 63.585 63.100 0.235 0.000 0.768 85 P CB 0.243 32.066 31.700 0.205 0.000 0.842 86 Y N 3.039 123.421 120.300 0.137 0.000 2.386 86 Y HA 0.455 5.003 4.550 -0.003 0.000 0.334 86 Y C -1.497 174.496 175.900 0.157 0.000 1.002 86 Y CA -1.041 57.143 58.100 0.140 0.000 1.068 86 Y CB 1.494 40.023 38.460 0.116 0.000 1.203 86 Y HN 0.063 nan 8.280 nan 0.000 0.443 87 V N 6.319 126.347 119.914 0.190 0.000 2.334 87 V HA 0.180 4.298 4.120 -0.004 0.000 0.281 87 V C -0.466 175.746 176.094 0.198 0.000 1.016 87 V CA -0.773 61.684 62.300 0.262 0.000 0.832 87 V CB 0.575 32.589 31.823 0.319 0.000 0.999 87 V HN 0.819 nan 8.190 nan 0.000 0.439 88 H N 4.008 123.237 119.070 0.265 0.000 2.955 88 H HA 0.590 5.144 4.556 -0.003 0.000 0.290 88 H C 0.491 175.913 175.328 0.157 0.000 1.047 88 H CA 1.412 57.610 56.048 0.250 0.000 1.484 88 H CB 0.370 30.306 29.762 0.289 0.000 1.501 88 H HN 0.965 nan 8.280 nan 0.000 0.521 89 G N 2.296 110.944 108.800 -0.254 0.000 2.366 89 G HA2 -0.011 3.947 3.960 -0.004 0.000 0.190 89 G HA3 -0.011 3.947 3.960 -0.004 0.000 0.190 89 G C -1.002 173.833 174.900 -0.109 0.000 1.299 89 G CA -0.317 44.669 45.100 -0.190 0.000 1.056 89 G HN 0.721 nan 8.290 nan 0.000 0.468 90 S N 0.189 115.856 115.700 -0.055 0.000 2.554 90 S HA 0.418 4.886 4.470 -0.004 0.000 0.278 90 S C 1.570 176.118 174.600 -0.086 0.000 1.242 90 S CA 0.756 58.920 58.200 -0.060 0.000 1.051 90 S CB 1.367 64.544 63.200 -0.038 0.000 0.986 90 S HN 0.861 nan 8.310 nan 0.000 0.502 91 Q N 3.958 123.697 119.800 -0.102 0.000 2.224 91 Q HA 0.009 4.347 4.340 -0.004 0.000 0.203 91 Q C 1.778 177.661 176.000 -0.196 0.000 0.970 91 Q CA 1.550 57.275 55.803 -0.130 0.000 0.865 91 Q CB -0.803 27.870 28.738 -0.108 0.000 0.922 91 Q HN 0.822 nan 8.270 nan 0.000 0.445 92 G N 1.202 109.874 108.800 -0.213 0.000 2.450 92 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.220 92 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.220 92 G C 1.419 176.053 174.900 -0.443 0.000 1.130 92 G CA 0.974 45.870 45.100 -0.341 0.000 0.760 92 G HN 0.504 nan 8.290 nan 0.000 0.557 93 C N -0.065 119.021 119.300 -0.356 0.000 2.398 93 C HA -0.053 4.404 4.460 -0.004 0.000 0.276 93 C C 3.014 177.339 174.990 -1.107 0.000 1.222 93 C CA 0.788 59.424 59.018 -0.635 0.000 1.746 93 C CB -1.100 26.412 27.740 -0.380 0.000 2.039 93 C HN 0.290 nan 8.230 nan 0.000 0.470 94 V N 1.331 120.887 119.914 -0.597 0.000 2.427 94 V HA -0.159 3.959 4.120 -0.004 0.000 0.248 94 V C 2.728 178.707 176.094 -0.193 0.000 1.051 94 V CA 2.008 64.137 62.300 -0.284 0.000 1.048 94 V CB -1.247 30.545 31.823 -0.052 0.000 0.666 94 V HN 0.605 nan 8.190 nan 0.000 0.456 95 A N -0.798 121.874 122.820 -0.247 0.000 1.908 95 A HA -0.231 4.087 4.320 -0.004 0.000 0.218 95 A C 2.088 179.617 177.584 -0.091 0.000 1.181 95 A CA 1.929 53.855 52.037 -0.184 0.000 0.627 95 A CB -0.696 18.127 19.000 -0.295 0.000 0.818 95 A HN 0.543 nan 8.150 nan 0.000 0.445 96 Y N -1.114 119.056 120.300 -0.216 0.000 2.263 96 Y HA -0.066 4.482 4.550 -0.003 0.000 0.292 96 Y C 2.137 178.030 175.900 -0.012 0.000 1.130 96 Y CA 0.423 58.435 58.100 -0.146 0.000 1.179 96 Y CB -0.915 37.412 38.460 -0.222 0.000 0.998 96 Y HN 0.339 nan 8.280 nan 0.000 0.532 97 F N -0.073 119.992 119.950 0.192 0.000 2.134 97 F HA -0.151 4.374 4.527 -0.004 0.000 0.299 97 F C 2.325 178.258 175.800 0.222 0.000 1.097 97 F CA 0.927 59.014 58.000 0.146 0.000 1.264 97 F CB -1.210 37.897 39.000 0.178 0.000 1.001 97 F HN -0.067 nan 8.300 nan 0.000 0.479 98 R N -0.292 120.445 120.500 0.394 0.000 2.073 98 R HA -0.127 4.211 4.340 -0.004 0.000 0.234 98 R C 2.169 178.656 176.300 0.312 0.000 1.134 98 R CA 2.028 58.332 56.100 0.340 0.000 0.952 98 R CB -1.111 29.309 30.300 0.200 0.000 0.850 98 R HN 0.201 nan 8.270 nan 0.000 0.433 99 T N 0.227 114.929 114.554 0.247 0.000 2.746 99 T HA -0.195 4.153 4.350 -0.004 0.000 0.267 99 T C 1.434 176.286 174.700 0.254 0.000 1.039 99 T CA 1.303 63.526 62.100 0.203 0.000 1.142 99 T CB -0.372 68.610 68.868 0.190 0.000 0.866 99 T HN 0.241 nan 8.240 nan 0.000 0.444 100 Y N 0.580 120.970 120.300 0.151 0.000 2.181 100 Y HA -0.045 4.502 4.550 -0.004 0.000 0.288 100 Y C 1.805 177.899 175.900 0.322 0.000 1.146 100 Y CA 0.747 58.947 58.100 0.168 0.000 1.164 100 Y CB -0.409 38.097 38.460 0.075 0.000 0.982 100 Y HN 0.171 nan 8.280 nan 0.000 0.515 101 F N -0.218 120.045 119.950 0.522 0.000 2.367 101 F HA -0.079 4.446 4.527 -0.004 0.000 0.298 101 F C 1.958 177.995 175.800 0.397 0.000 1.094 101 F CA 1.029 59.332 58.000 0.507 0.000 1.409 101 F CB -1.147 38.165 39.000 0.520 0.000 1.064 101 F HN 0.097 nan 8.300 nan 0.000 0.528 102 N N 0.104 119.060 118.700 0.427 0.000 2.104 102 N HA -0.172 4.566 4.740 -0.004 0.000 0.190 102 N C 1.725 177.315 175.510 0.133 0.000 1.024 102 N CA 1.164 54.356 53.050 0.237 0.000 0.853 102 N CB -0.157 38.411 38.487 0.135 0.000 1.008 102 N HN 0.215 nan 8.380 nan 0.000 0.424 103 R N -0.848 119.704 120.500 0.086 0.000 2.193 103 R HA -0.040 4.298 4.340 -0.004 0.000 0.213 103 R C 1.715 178.100 176.300 0.142 0.000 1.055 103 R CA 0.649 56.707 56.100 -0.070 0.000 0.995 103 R CB -0.083 29.885 30.300 -0.554 0.000 0.893 103 R HN 0.416 nan 8.270 nan 0.000 0.459 104 H N -0.382 118.779 119.070 0.152 0.000 2.355 104 H HA 0.003 4.557 4.556 -0.004 0.000 0.303 104 H C 1.131 176.221 175.328 -0.397 0.000 1.061 104 H CA 1.512 57.479 56.048 -0.135 0.000 1.368 104 H CB 0.081 29.674 29.762 -0.281 0.000 1.412 104 H HN 0.022 nan 8.280 nan 0.000 0.523 105 F N 0.221 120.069 119.950 -0.169 0.000 2.664 105 F HA 0.188 4.713 4.527 -0.003 0.000 0.296 105 F C 0.730 176.176 175.800 -0.590 0.000 1.125 105 F CA 0.357 57.964 58.000 -0.656 0.000 1.444 105 F CB 0.210 39.035 39.000 -0.292 0.000 1.114 105 F HN -0.047 nan 8.300 nan 0.000 0.576 106 K N 1.244 121.565 120.400 -0.132 0.000 3.125 106 K HA -0.175 4.143 4.320 -0.004 0.000 0.268 106 K C -0.883 175.727 176.600 0.017 0.000 1.078 106 K CA 0.377 56.612 56.287 -0.088 0.000 0.775 106 K CB -1.481 30.924 32.500 -0.158 0.000 1.253 106 K HN 0.257 nan 8.250 nan 0.000 0.486 107 E N -0.864 119.376 120.200 0.067 0.000 2.408 107 E HA 0.433 4.780 4.350 -0.004 0.000 0.275 107 E C -2.590 174.060 176.600 0.083 0.000 0.935 107 E CA -2.067 54.375 56.400 0.072 0.000 0.775 107 E CB 1.702 31.428 29.700 0.044 0.000 1.277 107 E HN -0.160 nan 8.360 nan 0.000 0.455 108 P HA 0.288 nan 4.420 nan 0.000 0.272 108 P C -0.380 176.977 177.300 0.094 0.000 1.230 108 P CA -0.237 62.906 63.100 0.072 0.000 0.788 108 P CB 0.690 32.434 31.700 0.073 0.000 0.949 109 I N 0.626 121.258 120.570 0.104 0.000 2.497 109 I HA 0.339 4.507 4.170 -0.004 0.000 0.284 109 I C -0.046 176.130 176.117 0.098 0.000 1.060 109 I CA -1.019 60.354 61.300 0.121 0.000 1.071 109 I CB 1.187 39.328 38.000 0.236 0.000 1.216 109 I HN 0.333 nan 8.210 nan 0.000 0.442 110 A N 5.244 128.103 122.820 0.064 0.000 2.328 110 A HA 0.632 4.949 4.320 -0.004 0.000 0.284 110 A C -0.305 177.313 177.584 0.055 0.000 1.160 110 A CA -0.249 51.796 52.037 0.012 0.000 0.818 110 A CB 0.839 19.813 19.000 -0.044 0.000 1.087 110 A HN 0.849 nan 8.150 nan 0.000 0.504 111 C N 2.719 122.041 119.300 0.036 0.000 3.199 111 C HA 0.576 5.034 4.460 -0.004 0.000 0.392 111 C C -0.717 174.293 174.990 0.034 0.000 1.050 111 C CA 0.078 59.154 59.018 0.098 0.000 1.222 111 C CB 0.478 28.340 27.740 0.204 0.000 1.595 111 C HN 1.529 nan 8.230 nan 0.000 0.560 112 V N 2.735 122.665 119.914 0.025 0.000 3.103 112 V HA 0.976 5.094 4.120 -0.004 0.000 0.318 112 V C -0.140 175.853 176.094 -0.169 0.000 1.114 112 V CA -0.257 62.007 62.300 -0.062 0.000 1.020 112 V CB 1.713 33.505 31.823 -0.052 0.000 1.085 112 V HN 1.048 nan 8.190 nan 0.000 0.446 113 S N -0.131 115.442 115.700 -0.211 0.000 2.648 113 S HA 0.596 5.063 4.470 -0.004 0.000 0.305 113 S C -0.224 174.183 174.600 -0.321 0.000 1.094 113 S CA 0.040 58.091 58.200 -0.248 0.000 0.983 113 S CB 1.789 64.911 63.200 -0.130 0.000 1.101 113 S HN 1.081 nan 8.310 nan 0.000 0.514 114 D N 0.256 120.506 120.400 -0.250 0.000 2.402 114 D HA 0.240 4.878 4.640 -0.004 0.000 0.216 114 D C -0.038 176.233 176.300 -0.049 0.000 1.128 114 D CA -0.206 53.734 54.000 -0.100 0.000 0.833 114 D CB -0.235 40.617 40.800 0.086 0.000 0.971 114 D HN 0.338 nan 8.370 nan 0.000 0.503 115 S N -0.035 115.620 115.700 -0.074 0.000 3.608 115 S HA -0.228 4.240 4.470 -0.004 0.000 0.382 115 S C 0.187 174.762 174.600 -0.041 0.000 0.945 115 S CA 0.124 58.290 58.200 -0.056 0.000 1.256 115 S CB -1.739 61.436 63.200 -0.042 0.000 0.913 115 S HN 0.496 nan 8.310 nan 0.000 0.518 116 M N 1.917 121.483 119.600 -0.056 0.000 2.217 116 M HA 0.192 4.670 4.480 -0.004 0.000 0.352 116 M C 1.161 177.448 176.300 -0.022 0.000 1.376 116 M CA 0.400 55.676 55.300 -0.039 0.000 1.107 116 M CB 0.443 32.996 32.600 -0.078 0.000 1.723 116 M HN 0.590 nan 8.290 nan 0.000 0.461 117 T N -1.534 113.021 114.554 0.001 0.000 2.768 117 T HA 0.362 4.710 4.350 -0.004 0.000 0.268 117 T C 0.929 175.644 174.700 0.025 0.000 0.969 117 T CA -0.911 61.193 62.100 0.007 0.000 1.008 117 T CB 0.980 69.852 68.868 0.006 0.000 1.371 117 T HN 0.658 nan 8.240 nan 0.000 0.587 118 E N 0.706 120.920 120.200 0.025 0.000 2.086 118 E HA -0.270 4.077 4.350 -0.004 0.000 0.205 118 E C 2.354 178.982 176.600 0.047 0.000 1.027 118 E CA 2.163 58.580 56.400 0.029 0.000 0.830 118 E CB -0.971 28.743 29.700 0.022 0.000 0.751 118 E HN 0.909 nan 8.360 nan 0.000 0.456 119 D N 0.540 120.991 120.400 0.084 0.000 2.271 119 D HA -0.067 4.571 4.640 -0.004 0.000 0.207 119 D C 1.880 178.286 176.300 0.176 0.000 0.983 119 D CA 1.439 55.534 54.000 0.157 0.000 0.878 119 D CB -0.545 40.416 40.800 0.269 0.000 0.920 119 D HN 0.283 nan 8.370 nan 0.000 0.479 120 A N -0.387 122.511 122.820 0.131 0.000 2.172 120 A HA 0.431 4.749 4.320 -0.004 0.000 0.216 120 A C 2.550 180.193 177.584 0.099 0.000 1.154 120 A CA 1.723 53.843 52.037 0.137 0.000 0.701 120 A CB -0.251 18.810 19.000 0.101 0.000 0.789 120 A HN 0.886 nan 8.150 nan 0.000 0.465 121 A N -0.366 122.481 122.820 0.044 0.000 2.123 121 A HA 0.227 4.545 4.320 -0.004 0.000 0.214 121 A C 2.065 179.628 177.584 -0.035 0.000 1.152 121 A CA 1.367 53.414 52.037 0.016 0.000 0.728 121 A CB -0.519 18.482 19.000 0.002 0.000 0.814 121 A HN 0.987 nan 8.150 nan 0.000 0.464 122 V N -5.156 114.688 119.914 -0.116 0.000 2.672 122 V HA 0.178 4.296 4.120 -0.004 0.000 0.242 122 V C 1.932 177.853 176.094 -0.288 0.000 1.059 122 V CA 0.930 63.063 62.300 -0.278 0.000 1.081 122 V CB -0.994 30.541 31.823 -0.480 0.000 0.752 122 V HN 0.246 nan 8.190 nan 0.000 0.472 123 F N 2.294 122.263 119.950 0.032 0.000 2.698 123 F HA 0.674 5.199 4.527 -0.003 0.000 0.295 123 F C 1.592 177.423 175.800 0.051 0.000 1.124 123 F CA 0.414 58.431 58.000 0.028 0.000 1.426 123 F CB -0.323 38.682 39.000 0.007 0.000 1.120 123 F HN 0.545 nan 8.300 nan 0.000 0.583 124 G N -0.087 108.855 108.800 0.237 0.000 2.758 124 G HA2 -0.001 3.957 3.960 -0.004 0.000 0.686 124 G HA3 -0.001 3.957 3.960 -0.004 0.000 0.686 124 G C 0.662 175.709 174.900 0.246 0.000 1.389 124 G CA -0.587 44.674 45.100 0.268 0.000 0.845 124 G HN 0.568 nan 8.290 nan 0.000 0.572 125 G N -0.770 108.255 108.800 0.375 0.000 3.383 125 G HA2 0.236 4.194 3.960 -0.004 0.000 0.251 125 G HA3 0.236 4.194 3.960 -0.004 0.000 0.251 125 G C 1.043 176.008 174.900 0.108 0.000 1.203 125 G CA 0.970 46.264 45.100 0.324 0.000 0.852 125 G HN 0.881 nan 8.290 nan 0.000 0.531 126 N N 0.234 118.643 118.700 -0.485 0.000 2.120 126 N HA -0.200 4.538 4.740 -0.004 0.000 0.188 126 N C 2.595 177.834 175.510 -0.452 0.000 1.024 126 N CA 1.438 53.897 53.050 -0.986 0.000 0.852 126 N CB -0.087 37.737 38.487 -1.106 0.000 1.003 126 N HN 0.426 nan 8.380 nan 0.000 0.424 127 N N 0.945 119.475 118.700 -0.283 0.000 2.084 127 N HA -0.168 4.570 4.740 -0.004 0.000 0.190 127 N C 1.653 177.056 175.510 -0.178 0.000 1.030 127 N CA 1.857 54.757 53.050 -0.250 0.000 0.849 127 N CB -1.204 37.176 38.487 -0.179 0.000 1.012 127 N HN 0.397 nan 8.380 nan 0.000 0.423 128 N N -0.480 118.187 118.700 -0.055 0.000 2.104 128 N HA -0.121 4.617 4.740 -0.004 0.000 0.190 128 N C 1.825 177.399 175.510 0.106 0.000 1.024 128 N CA 1.820 54.893 53.050 0.039 0.000 0.853 128 N CB -0.248 38.297 38.487 0.096 0.000 1.008 128 N HN 0.578 nan 8.380 nan 0.000 0.424 129 M N 0.797 120.471 119.600 0.124 0.000 2.086 129 M HA -0.061 4.417 4.480 -0.004 0.000 0.261 129 M C 1.217 177.481 176.300 -0.060 0.000 1.067 129 M CA 1.476 56.846 55.300 0.116 0.000 1.116 129 M CB -0.229 32.383 32.600 0.021 0.000 1.348 129 M HN 0.047 nan 8.290 nan 0.000 0.407 130 N N 0.242 118.758 118.700 -0.307 0.000 2.043 130 N HA -0.127 4.610 4.740 -0.004 0.000 0.193 130 N C 1.746 177.017 175.510 -0.398 0.000 1.037 130 N CA 1.792 54.457 53.050 -0.641 0.000 0.851 130 N CB -0.654 36.978 38.487 -1.426 0.000 1.027 130 N HN 0.405 nan 8.380 nan 0.000 0.422 131 L N -0.058 121.013 121.223 -0.254 0.000 2.109 131 L HA 0.005 4.343 4.340 -0.004 0.000 0.207 131 L C 2.424 179.341 176.870 0.079 0.000 1.086 131 L CA 1.133 55.953 54.840 -0.034 0.000 0.760 131 L CB -0.793 41.249 42.059 -0.029 0.000 0.910 131 L HN 0.207 nan 8.230 nan 0.000 0.437 132 G N 0.281 109.154 108.800 0.122 0.000 2.421 132 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.216 132 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.216 132 G C 1.627 176.744 174.900 0.361 0.000 1.171 132 G CA 0.500 45.754 45.100 0.257 0.000 0.775 132 G HN 0.200 nan 8.290 nan 0.000 0.543 133 L N -0.082 121.303 121.223 0.269 0.000 2.046 133 L HA -0.132 4.206 4.340 -0.004 0.000 0.208 133 L C 2.985 179.953 176.870 0.164 0.000 1.077 133 L CA 1.574 56.508 54.840 0.157 0.000 0.747 133 L CB -0.452 41.605 42.059 -0.004 0.000 0.896 133 L HN 0.325 nan 8.230 nan 0.000 0.432 134 Q N 0.130 120.035 119.800 0.174 0.000 2.084 134 Q HA -0.206 4.131 4.340 -0.004 0.000 0.202 134 Q C 1.967 178.048 176.000 0.135 0.000 0.978 134 Q CA 1.673 57.582 55.803 0.176 0.000 0.844 134 Q CB 0.130 29.025 28.738 0.262 0.000 0.898 134 Q HN 0.475 nan 8.270 nan 0.000 0.426 135 N N 0.083 118.865 118.700 0.138 0.000 2.216 135 N HA -0.063 4.675 4.740 -0.004 0.000 0.183 135 N C 1.490 177.068 175.510 0.113 0.000 1.017 135 N CA 1.186 54.297 53.050 0.101 0.000 0.861 135 N CB -0.333 38.212 38.487 0.096 0.000 0.986 135 N HN 0.325 nan 8.380 nan 0.000 0.428 136 A N 0.310 123.254 122.820 0.208 0.000 1.898 136 A HA -0.113 4.205 4.320 -0.004 0.000 0.216 136 A C 2.444 180.177 177.584 0.247 0.000 1.181 136 A CA 1.862 54.086 52.037 0.311 0.000 0.620 136 A CB -0.922 18.322 19.000 0.407 0.000 0.819 136 A HN 0.306 nan 8.150 nan 0.000 0.442 137 S N -0.279 115.529 115.700 0.179 0.000 2.359 137 S HA -0.105 4.363 4.470 -0.004 0.000 0.224 137 S C 2.172 176.818 174.600 0.077 0.000 1.035 137 S CA 1.797 60.074 58.200 0.129 0.000 1.018 137 S CB -0.485 62.773 63.200 0.096 0.000 0.876 137 S HN 0.833 nan 8.310 nan 0.000 0.448 138 A N 0.602 123.445 122.820 0.039 0.000 1.898 138 A HA 0.104 4.421 4.320 -0.004 0.000 0.216 138 A C 2.077 179.613 177.584 -0.079 0.000 1.181 138 A CA 1.332 53.365 52.037 -0.007 0.000 0.620 138 A CB -0.611 18.385 19.000 -0.007 0.000 0.819 138 A HN 0.517 nan 8.150 nan 0.000 0.442 139 L N -2.370 118.734 121.223 -0.197 0.000 2.095 139 L HA 0.012 4.350 4.340 -0.004 0.000 0.204 139 L C 1.857 178.398 176.870 -0.549 0.000 1.080 139 L CA 1.548 56.093 54.840 -0.491 0.000 0.759 139 L CB -0.643 40.877 42.059 -0.899 0.000 0.914 139 L HN 0.506 nan 8.230 nan 0.000 0.439 140 Y N -1.123 119.253 120.300 0.127 0.000 2.442 140 Y HA 0.194 4.742 4.550 -0.004 0.000 0.250 140 Y C 0.589 176.632 175.900 0.238 0.000 1.113 140 Y CA -1.113 57.088 58.100 0.168 0.000 1.273 140 Y CB 0.022 38.595 38.460 0.187 0.000 1.138 140 Y HN -0.095 nan 8.280 nan 0.000 0.522 141 K N 0.306 120.854 120.400 0.247 0.000 3.278 141 K HA -0.171 4.147 4.320 -0.004 0.000 0.270 141 K C -2.765 173.945 176.600 0.184 0.000 0.955 141 K CA 0.376 56.776 56.287 0.188 0.000 0.723 141 K CB -1.861 30.727 32.500 0.147 0.000 1.382 141 K HN 0.353 nan 8.250 nan 0.000 0.461 142 P HA 0.122 nan 4.420 nan 0.000 0.274 142 P C 0.479 177.739 177.300 -0.066 0.000 1.246 142 P CA -0.116 62.965 63.100 -0.032 0.000 0.795 142 P CB 0.677 32.430 31.700 0.088 0.000 1.006 143 E N 0.042 120.155 120.200 -0.147 0.000 2.276 143 E HA 0.146 4.494 4.350 -0.004 0.000 0.193 143 E C 0.294 176.882 176.600 -0.021 0.000 0.983 143 E CA 0.513 56.873 56.400 -0.067 0.000 0.861 143 E CB 0.147 29.803 29.700 -0.074 0.000 0.817 143 E HN 0.426 nan 8.360 nan 0.000 0.485 144 I N 1.595 122.151 120.570 -0.023 0.000 2.499 144 I HA 0.326 4.493 4.170 -0.004 0.000 0.288 144 I C -0.822 175.302 176.117 0.013 0.000 1.048 144 I CA -0.637 60.670 61.300 0.012 0.000 1.062 144 I CB 2.233 40.292 38.000 0.098 0.000 1.238 144 I HN -0.126 nan 8.210 nan 0.000 0.426 145 I N 5.547 126.097 120.570 -0.033 0.000 2.354 145 I HA 0.472 4.640 4.170 -0.004 0.000 0.286 145 I C 0.195 176.263 176.117 -0.082 0.000 1.007 145 I CA -0.435 60.862 61.300 -0.006 0.000 1.167 145 I CB 1.674 39.655 38.000 -0.033 0.000 1.320 145 I HN 0.613 nan 8.210 nan 0.000 0.458 146 A N 7.209 130.035 122.820 0.011 0.000 2.280 146 A HA 0.622 4.940 4.320 -0.004 0.000 0.320 146 A C -0.353 177.258 177.584 0.044 0.000 1.366 146 A CA -0.422 51.585 52.037 -0.050 0.000 0.938 146 A CB 0.426 19.511 19.000 0.142 0.000 1.157 146 A HN 0.460 nan 8.150 nan 0.000 0.536 147 V N 3.502 123.390 119.914 -0.042 0.000 2.432 147 V HA 0.510 4.628 4.120 -0.004 0.000 0.275 147 V C 0.631 176.771 176.094 0.076 0.000 1.043 147 V CA 0.230 62.559 62.300 0.049 0.000 0.925 147 V CB 0.905 32.666 31.823 -0.103 0.000 0.985 147 V HN 1.073 nan 8.190 nan 0.000 0.466 148 S N 3.204 118.999 115.700 0.159 0.000 2.837 148 S HA 0.893 5.361 4.470 -0.004 0.000 0.314 148 S C -0.222 174.478 174.600 0.167 0.000 1.098 148 S CA -0.445 57.824 58.200 0.116 0.000 0.903 148 S CB 2.181 65.443 63.200 0.104 0.000 1.310 148 S HN 0.840 nan 8.310 nan 0.000 0.581 149 T N -1.100 113.540 114.554 0.145 0.000 2.909 149 T HA 0.673 5.021 4.350 -0.004 0.000 0.299 149 T C -0.097 174.709 174.700 0.176 0.000 1.073 149 T CA -0.463 61.747 62.100 0.182 0.000 0.999 149 T CB 1.131 70.101 68.868 0.170 0.000 1.098 149 T HN 1.002 nan 8.240 nan 0.000 0.477 150 T N -1.205 113.456 114.554 0.178 0.000 2.847 150 T HA 0.267 4.615 4.350 -0.004 0.000 0.279 150 T C 2.004 176.795 174.700 0.152 0.000 0.984 150 T CA -0.189 62.016 62.100 0.174 0.000 0.988 150 T CB 0.301 69.254 68.868 0.142 0.000 1.040 150 T HN 1.168 nan 8.240 nan 0.000 0.528 151 C N 2.308 121.709 119.300 0.168 0.000 2.422 151 C HA -0.036 4.421 4.460 -0.004 0.000 0.279 151 C C 2.742 177.868 174.990 0.225 0.000 1.305 151 C CA 0.881 60.043 59.018 0.240 0.000 1.757 151 C CB -2.057 25.866 27.740 0.306 0.000 1.962 151 C HN 0.999 nan 8.230 nan 0.000 0.499 152 M N 3.186 122.870 119.600 0.141 0.000 2.073 152 M HA -0.089 4.389 4.480 -0.004 0.000 0.258 152 M C 2.465 178.832 176.300 0.112 0.000 1.070 152 M CA 2.824 58.183 55.300 0.099 0.000 1.103 152 M CB -0.639 31.991 32.600 0.049 0.000 1.321 152 M HN 0.325 nan 8.290 nan 0.000 0.405 153 A N 0.362 123.244 122.820 0.104 0.000 1.883 153 A HA -0.183 4.135 4.320 -0.004 0.000 0.217 153 A C 2.037 179.735 177.584 0.190 0.000 1.186 153 A CA 2.037 54.153 52.037 0.133 0.000 0.624 153 A CB -0.928 18.156 19.000 0.141 0.000 0.822 153 A HN 0.703 nan 8.150 nan 0.000 0.444 154 E N -0.170 120.161 120.200 0.218 0.000 2.077 154 E HA -0.125 4.222 4.350 -0.004 0.000 0.193 154 E C 2.251 179.004 176.600 0.254 0.000 0.989 154 E CA 1.368 57.922 56.400 0.256 0.000 0.800 154 E CB -0.712 29.150 29.700 0.269 0.000 0.746 154 E HN 0.397 nan 8.360 nan 0.000 0.452 155 V N 1.843 121.901 119.914 0.240 0.000 2.295 155 V HA -0.238 3.879 4.120 -0.004 0.000 0.246 155 V C 2.344 178.492 176.094 0.090 0.000 1.049 155 V CA 1.248 63.625 62.300 0.128 0.000 1.024 155 V CB -0.398 31.469 31.823 0.074 0.000 0.648 155 V HN 0.194 nan 8.190 nan 0.000 0.447 156 I N 0.535 121.166 120.570 0.101 0.000 2.361 156 I HA -0.048 4.120 4.170 -0.004 0.000 0.251 156 I C 1.972 178.145 176.117 0.093 0.000 1.133 156 I CA 1.558 62.913 61.300 0.092 0.000 1.413 156 I CB -1.718 36.349 38.000 0.113 0.000 1.073 156 I HN 0.567 nan 8.210 nan 0.000 0.424 157 G N 1.211 110.071 108.800 0.100 0.000 2.149 157 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.235 157 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.235 157 G C -0.078 174.845 174.900 0.037 0.000 1.018 157 G CA 0.024 45.161 45.100 0.061 0.000 0.728 157 G HN 0.311 nan 8.290 nan 0.000 0.508 158 D N 0.662 121.105 120.400 0.070 0.000 2.533 158 D HA 0.284 4.922 4.640 -0.004 0.000 0.236 158 D C 0.395 176.500 176.300 -0.324 0.000 1.137 158 D CA 0.373 54.317 54.000 -0.093 0.000 0.867 158 D CB 0.807 41.658 40.800 0.086 0.000 1.170 158 D HN 0.216 nan 8.370 nan 0.000 0.474 159 D N 3.102 123.102 120.400 -0.667 0.000 2.453 159 D HA 0.060 4.698 4.640 -0.004 0.000 0.223 159 D C 1.294 177.136 176.300 -0.764 0.000 1.183 159 D CA -0.260 53.444 54.000 -0.494 0.000 0.933 159 D CB 0.123 40.754 40.800 -0.283 0.000 1.038 159 D HN 0.305 nan 8.370 nan 0.000 0.513 160 L N 2.307 123.206 121.223 -0.540 0.000 1.971 160 L HA -0.259 4.079 4.340 -0.004 0.000 0.215 160 L C 2.489 178.988 176.870 -0.618 0.000 1.072 160 L CA 1.421 55.872 54.840 -0.649 0.000 0.758 160 L CB -0.428 41.202 42.059 -0.715 0.000 0.889 160 L HN 0.493 nan 8.230 nan 0.000 0.433 161 Q N -0.201 119.210 119.800 -0.649 0.000 2.077 161 Q HA -0.279 4.059 4.340 -0.004 0.000 0.206 161 Q C 2.205 178.077 176.000 -0.212 0.000 0.989 161 Q CA 2.189 57.712 55.803 -0.468 0.000 0.853 161 Q CB -0.123 28.482 28.738 -0.221 0.000 0.907 161 Q HN 0.555 nan 8.270 nan 0.000 0.418 162 A N -0.192 122.543 122.820 -0.142 0.000 1.969 162 A HA -0.119 4.199 4.320 -0.004 0.000 0.218 162 A C 1.669 179.339 177.584 0.143 0.000 1.169 162 A CA 0.926 52.965 52.037 0.004 0.000 0.635 162 A CB -0.596 18.430 19.000 0.044 0.000 0.810 162 A HN 0.446 nan 8.150 nan 0.000 0.445 163 F N 0.151 120.011 119.950 -0.150 0.000 2.146 163 F HA -0.055 4.471 4.527 -0.003 0.000 0.298 163 F C 2.184 177.886 175.800 -0.163 0.000 1.096 163 F CA 0.306 58.211 58.000 -0.157 0.000 1.275 163 F CB -1.015 37.855 39.000 -0.217 0.000 1.008 163 F HN 0.126 nan 8.300 nan 0.000 0.480 164 I N -0.144 120.417 120.570 -0.015 0.000 2.226 164 I HA -0.282 3.886 4.170 -0.004 0.000 0.245 164 I C 2.566 178.653 176.117 -0.051 0.000 1.100 164 I CA 1.252 62.500 61.300 -0.088 0.000 1.374 164 I CB -0.716 37.179 38.000 -0.175 0.000 1.057 164 I HN 0.044 nan 8.210 nan 0.000 0.413 165 A N 0.885 123.682 122.820 -0.038 0.000 1.930 165 A HA -0.223 4.095 4.320 -0.004 0.000 0.217 165 A C 2.316 179.907 177.584 0.012 0.000 1.175 165 A CA 2.033 54.060 52.037 -0.017 0.000 0.627 165 A CB -1.583 17.407 19.000 -0.017 0.000 0.815 165 A HN 0.522 nan 8.150 nan 0.000 0.443 166 N N 0.333 119.051 118.700 0.030 0.000 2.120 166 N HA 0.050 4.788 4.740 -0.004 0.000 0.188 166 N C 2.218 177.776 175.510 0.081 0.000 1.024 166 N CA 2.185 55.261 53.050 0.043 0.000 0.852 166 N CB -0.873 37.629 38.487 0.025 0.000 1.003 166 N HN 0.784 nan 8.380 nan 0.000 0.424 167 A N 0.474 123.332 122.820 0.064 0.000 1.908 167 A HA -0.152 4.166 4.320 -0.004 0.000 0.218 167 A C 2.216 179.899 177.584 0.165 0.000 1.181 167 A CA 1.880 54.008 52.037 0.152 0.000 0.627 167 A CB -0.365 18.658 19.000 0.040 0.000 0.818 167 A HN 0.557 nan 8.150 nan 0.000 0.445 168 K N -0.685 119.753 120.400 0.062 0.000 2.062 168 K HA -0.106 4.212 4.320 -0.004 0.000 0.205 168 K C 2.541 179.153 176.600 0.019 0.000 1.051 168 K CA 1.572 57.875 56.287 0.027 0.000 0.941 168 K CB -0.211 32.284 32.500 -0.009 0.000 0.719 168 K HN 0.475 nan 8.250 nan 0.000 0.440 169 K N 1.271 121.687 120.400 0.027 0.000 2.148 169 K HA -0.117 4.201 4.320 -0.004 0.000 0.204 169 K C 1.324 177.928 176.600 0.007 0.000 1.050 169 K CA 1.874 58.169 56.287 0.013 0.000 0.942 169 K CB -0.345 32.165 32.500 0.017 0.000 0.724 169 K HN 0.105 nan 8.250 nan 0.000 0.446 170 D N -1.320 119.106 120.400 0.044 0.000 2.339 170 D HA 0.193 4.831 4.640 -0.004 0.000 0.217 170 D C 1.014 177.195 176.300 -0.198 0.000 1.050 170 D CA 0.816 54.809 54.000 -0.011 0.000 0.856 170 D CB 0.463 41.351 40.800 0.147 0.000 0.922 170 D HN 0.567 nan 8.370 nan 0.000 0.518 171 G N 0.351 109.071 108.800 -0.133 0.000 2.136 171 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.242 171 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.242 171 G C 0.728 175.470 174.900 -0.264 0.000 0.989 171 G CA 0.024 45.005 45.100 -0.198 0.000 0.682 171 G HN 0.316 nan 8.290 nan 0.000 0.522 172 F N -0.655 119.281 119.950 -0.024 0.000 2.416 172 F HA 0.440 4.965 4.527 -0.003 0.000 0.296 172 F C 1.541 177.333 175.800 -0.013 0.000 1.099 172 F CA 1.205 59.195 58.000 -0.017 0.000 1.427 172 F CB 0.517 39.505 39.000 -0.019 0.000 1.079 172 F HN 0.230 nan 8.300 nan 0.000 0.536 173 V N 0.097 120.093 119.914 0.136 0.000 2.686 173 V HA 0.236 4.354 4.120 -0.004 0.000 0.306 173 V C -0.811 175.296 176.094 0.021 0.000 1.065 173 V CA -1.079 61.261 62.300 0.067 0.000 0.894 173 V CB 1.499 33.350 31.823 0.045 0.000 1.004 173 V HN -0.066 nan 8.190 nan 0.000 0.424 174 D N 3.582 123.987 120.400 0.008 0.000 2.472 174 D HA 0.033 4.671 4.640 -0.004 0.000 0.237 174 D C 1.079 177.369 176.300 -0.016 0.000 1.141 174 D CA 0.615 54.611 54.000 -0.007 0.000 0.875 174 D CB 1.838 42.635 40.800 -0.005 0.000 1.192 174 D HN 0.604 nan 8.370 nan 0.000 0.450 175 S N 1.187 116.874 115.700 -0.021 0.000 2.447 175 S HA -0.138 4.330 4.470 -0.004 0.000 0.233 175 S C 1.891 176.471 174.600 -0.033 0.000 1.006 175 S CA 1.004 59.187 58.200 -0.029 0.000 0.957 175 S CB -0.002 63.182 63.200 -0.027 0.000 0.773 175 S HN 0.626 nan 8.310 nan 0.000 0.507 176 S N 0.914 116.599 115.700 -0.024 0.000 2.489 176 S HA 0.123 4.591 4.470 -0.004 0.000 0.228 176 S C 0.653 175.240 174.600 -0.021 0.000 0.995 176 S CA 0.061 58.249 58.200 -0.019 0.000 0.934 176 S CB -0.373 62.821 63.200 -0.010 0.000 0.771 176 S HN 0.256 nan 8.310 nan 0.000 0.522 177 I N 2.768 123.321 120.570 -0.028 0.000 2.441 177 I HA 0.423 4.590 4.170 -0.004 0.000 0.287 177 I C 0.761 176.836 176.117 -0.069 0.000 1.049 177 I CA -0.743 60.538 61.300 -0.032 0.000 1.381 177 I CB 0.135 38.121 38.000 -0.023 0.000 1.409 177 I HN 0.220 nan 8.210 nan 0.000 0.523 178 A N 6.615 129.391 122.820 -0.074 0.000 2.363 178 A HA 0.539 4.857 4.320 -0.004 0.000 0.270 178 A C -0.008 177.448 177.584 -0.214 0.000 1.121 178 A CA -0.339 51.590 52.037 -0.180 0.000 0.800 178 A CB 0.600 19.495 19.000 -0.175 0.000 1.052 178 A HN 0.520 nan 8.150 nan 0.000 0.493 179 V N 5.289 125.036 119.914 -0.279 0.000 2.384 179 V HA 0.229 4.347 4.120 -0.004 0.000 0.257 179 V C -2.314 173.595 176.094 -0.309 0.000 0.969 179 V CA -1.065 61.078 62.300 -0.262 0.000 0.910 179 V CB 0.675 32.376 31.823 -0.204 0.000 1.150 179 V HN 0.857 nan 8.190 nan 0.000 0.481 180 P HA 0.240 nan 4.420 nan 0.000 0.272 180 P C -0.683 176.402 177.300 -0.358 0.000 1.223 180 P CA 0.455 63.228 63.100 -0.545 0.000 0.784 180 P CB 0.872 31.965 31.700 -1.012 0.000 0.923 181 H N -0.232 118.640 119.070 -0.330 0.000 2.946 181 H HA 0.825 5.379 4.556 -0.003 0.000 0.365 181 H C -1.938 173.273 175.328 -0.195 0.000 1.197 181 H CA -1.343 54.553 56.048 -0.254 0.000 1.131 181 H CB 1.843 31.446 29.762 -0.265 0.000 1.849 181 H HN 0.605 nan 8.280 nan 0.000 0.555 182 A N 1.718 124.457 122.820 -0.136 0.000 2.547 182 A HA 0.327 4.645 4.320 -0.004 0.000 0.297 182 A C -1.478 176.053 177.584 -0.088 0.000 1.056 182 A CA -0.785 51.184 52.037 -0.114 0.000 0.688 182 A CB 1.313 20.283 19.000 -0.050 0.000 1.282 182 A HN 0.808 nan 8.150 nan 0.000 0.400 183 H N 2.035 121.150 119.070 0.076 0.000 2.742 183 H HA 0.352 4.906 4.556 -0.004 0.000 0.302 183 H C 0.084 175.424 175.328 0.020 0.000 1.069 183 H CA 1.262 57.343 56.048 0.055 0.000 1.446 183 H CB 0.946 30.733 29.762 0.041 0.000 1.462 183 H HN 0.661 nan 8.280 nan 0.000 0.499 184 T N 1.489 116.098 114.554 0.091 0.000 3.466 184 T HA 0.210 4.558 4.350 -0.004 0.000 0.297 184 T C -2.847 171.821 174.700 -0.054 0.000 1.640 184 T CA -1.959 60.157 62.100 0.026 0.000 1.631 184 T CB 0.729 69.621 68.868 0.040 0.000 0.928 184 T HN 0.296 nan 8.240 nan 0.000 0.688 185 P HA 0.125 nan 4.420 nan 0.000 0.271 185 P C 1.226 178.228 177.300 -0.496 0.000 1.233 185 P CA -0.059 62.714 63.100 -0.545 0.000 0.764 185 P CB 1.320 32.449 31.700 -0.952 0.000 0.825 186 S N 3.110 118.612 115.700 -0.329 0.000 2.474 186 S HA -0.166 4.302 4.470 -0.004 0.000 0.235 186 S C 1.308 175.865 174.600 -0.073 0.000 0.997 186 S CA 0.582 58.717 58.200 -0.109 0.000 0.949 186 S CB -1.281 61.953 63.200 0.056 0.000 0.766 186 S HN 0.477 nan 8.310 nan 0.000 0.517 187 F N 0.573 120.550 119.950 0.045 0.000 2.773 187 F HA 0.577 5.102 4.527 -0.004 0.000 0.304 187 F C 0.260 176.075 175.800 0.025 0.000 1.129 187 F CA -1.251 56.767 58.000 0.029 0.000 1.378 187 F CB -0.542 38.476 39.000 0.030 0.000 1.095 187 F HN 0.061 nan 8.300 nan 0.000 0.565 188 I N 0.876 121.392 120.570 -0.090 0.000 2.465 188 I HA 0.584 4.752 4.170 -0.004 0.000 0.291 188 I C 0.919 177.013 176.117 -0.039 0.000 1.014 188 I CA -0.527 60.762 61.300 -0.019 0.000 1.093 188 I CB 1.270 39.242 38.000 -0.045 0.000 1.267 188 I HN 0.358 nan 8.210 nan 0.000 0.431 189 G N 5.266 114.057 108.800 -0.015 0.000 2.574 189 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.286 189 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.286 189 G C -0.093 174.764 174.900 -0.073 0.000 1.212 189 G CA 0.299 45.373 45.100 -0.043 0.000 0.979 189 G HN 1.066 nan 8.290 nan 0.000 0.557 190 S N -2.529 113.108 115.700 -0.106 0.000 2.843 190 S HA 0.609 5.077 4.470 -0.004 0.000 0.301 190 S C 1.139 175.649 174.600 -0.149 0.000 1.206 190 S CA 0.684 58.809 58.200 -0.126 0.000 0.875 190 S CB 0.786 63.860 63.200 -0.209 0.000 1.248 190 S HN 1.852 nan 8.310 nan 0.000 0.555 191 H N 0.760 119.758 119.070 -0.121 0.000 2.457 191 H HA -0.046 4.508 4.556 -0.004 0.000 0.297 191 H C 2.059 177.331 175.328 -0.092 0.000 1.092 191 H CA 2.025 58.001 56.048 -0.121 0.000 1.309 191 H CB -1.092 28.522 29.762 -0.248 0.000 1.382 191 H HN 0.587 nan 8.280 nan 0.000 0.535 192 V N -0.207 119.255 119.914 -0.753 0.000 2.667 192 V HA -0.113 4.004 4.120 -0.004 0.000 0.252 192 V C 2.140 178.234 176.094 -0.001 0.000 1.065 192 V CA 1.610 63.734 62.300 -0.293 0.000 1.083 192 V CB -0.944 30.667 31.823 -0.353 0.000 0.692 192 V HN 0.342 nan 8.190 nan 0.000 0.468 193 T N 1.347 115.871 114.554 -0.050 0.000 2.821 193 T HA 0.021 4.369 4.350 -0.004 0.000 0.267 193 T C 1.949 176.718 174.700 0.115 0.000 1.046 193 T CA 1.632 63.755 62.100 0.039 0.000 1.139 193 T CB -0.791 68.073 68.868 -0.006 0.000 0.871 193 T HN 0.679 nan 8.240 nan 0.000 0.454 194 G N -0.200 108.670 108.800 0.117 0.000 2.422 194 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.218 194 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.218 194 G C 1.340 176.387 174.900 0.245 0.000 1.146 194 G CA 0.392 45.580 45.100 0.146 0.000 0.769 194 G HN 0.574 nan 8.290 nan 0.000 0.547 195 W N 1.114 122.517 121.300 0.171 0.000 2.335 195 W HA -0.110 4.548 4.660 -0.003 0.000 0.311 195 W C 2.216 178.865 176.519 0.217 0.000 1.213 195 W CA 1.570 59.055 57.345 0.233 0.000 1.274 195 W CB 0.045 29.690 29.460 0.308 0.000 1.148 195 W HN 0.281 nan 8.180 nan 0.000 0.498 196 D N -0.285 120.470 120.400 0.592 0.000 2.117 196 D HA -0.221 4.417 4.640 -0.004 0.000 0.198 196 D C 1.788 178.268 176.300 0.300 0.000 0.982 196 D CA 1.619 55.894 54.000 0.458 0.000 0.828 196 D CB -0.446 40.522 40.800 0.279 0.000 0.967 196 D HN 0.023 nan 8.370 nan 0.000 0.464 197 N N -0.212 118.613 118.700 0.208 0.000 2.120 197 N HA -0.149 4.588 4.740 -0.004 0.000 0.188 197 N C 1.663 177.236 175.510 0.106 0.000 1.024 197 N CA 0.791 53.920 53.050 0.132 0.000 0.852 197 N CB -0.393 38.152 38.487 0.097 0.000 1.003 197 N HN 0.267 nan 8.380 nan 0.000 0.424 198 M N -0.184 119.478 119.600 0.103 0.000 2.159 198 M HA -0.031 4.447 4.480 -0.004 0.000 0.263 198 M C 1.753 178.135 176.300 0.138 0.000 1.063 198 M CA 1.105 56.454 55.300 0.080 0.000 1.110 198 M CB -0.505 32.117 32.600 0.036 0.000 1.374 198 M HN 0.099 nan 8.290 nan 0.000 0.411 199 F N 0.554 120.477 119.950 -0.045 0.000 2.134 199 F HA -0.200 4.326 4.527 -0.003 0.000 0.299 199 F C 2.306 178.164 175.800 0.097 0.000 1.097 199 F CA 2.255 60.258 58.000 0.005 0.000 1.264 199 F CB -0.418 38.615 39.000 0.056 0.000 1.001 199 F HN 0.341 nan 8.300 nan 0.000 0.479 200 E N -0.213 120.108 120.200 0.202 0.000 2.077 200 E HA -0.176 4.172 4.350 -0.004 0.000 0.193 200 E C 2.488 179.045 176.600 -0.072 0.000 0.989 200 E CA 1.198 57.635 56.400 0.062 0.000 0.800 200 E CB -0.725 29.018 29.700 0.071 0.000 0.746 200 E HN 0.500 nan 8.360 nan 0.000 0.452 201 G N 0.138 108.876 108.800 -0.105 0.000 2.440 201 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.218 201 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.218 201 G C 1.291 176.023 174.900 -0.279 0.000 1.154 201 G CA 0.744 45.688 45.100 -0.261 0.000 0.767 201 G HN 0.251 nan 8.290 nan 0.000 0.552 202 F N 1.707 121.454 119.950 -0.339 0.000 2.134 202 F HA 0.046 4.572 4.527 -0.003 0.000 0.299 202 F C 3.035 178.730 175.800 -0.174 0.000 1.097 202 F CA 1.062 58.863 58.000 -0.332 0.000 1.264 202 F CB -0.268 38.344 39.000 -0.647 0.000 1.001 202 F HN 0.241 nan 8.300 nan 0.000 0.479 203 A N -0.129 122.643 122.820 -0.079 0.000 1.902 203 A HA -0.211 4.107 4.320 -0.004 0.000 0.217 203 A C 2.212 179.848 177.584 0.086 0.000 1.181 203 A CA 1.750 53.824 52.037 0.061 0.000 0.623 203 A CB -0.577 18.387 19.000 -0.059 0.000 0.818 203 A HN 0.331 nan 8.150 nan 0.000 0.443 204 K N -0.975 119.401 120.400 -0.041 0.000 2.026 204 K HA -0.091 4.227 4.320 -0.004 0.000 0.208 204 K C 2.155 178.694 176.600 -0.103 0.000 1.048 204 K CA 1.757 58.013 56.287 -0.053 0.000 0.929 204 K CB -0.492 31.941 32.500 -0.111 0.000 0.713 204 K HN 0.443 nan 8.250 nan 0.000 0.439 205 T N 0.695 115.103 114.554 -0.243 0.000 2.684 205 T HA -0.135 4.212 4.350 -0.004 0.000 0.267 205 T C 1.407 175.829 174.700 -0.464 0.000 1.036 205 T CA 1.470 63.304 62.100 -0.443 0.000 1.148 205 T CB -0.207 68.216 68.868 -0.742 0.000 0.863 205 T HN 0.091 nan 8.240 nan 0.000 0.436 206 F N 0.803 120.701 119.950 -0.086 0.000 2.746 206 F HA 0.187 4.712 4.527 -0.003 0.000 0.297 206 F C 2.308 178.084 175.800 -0.040 0.000 1.113 206 F CA 0.573 58.531 58.000 -0.070 0.000 1.367 206 F CB 0.137 39.093 39.000 -0.074 0.000 1.111 206 F HN 0.226 nan 8.300 nan 0.000 0.590 207 T N -4.668 109.991 114.554 0.175 0.000 3.087 207 T HA 0.408 4.756 4.350 -0.004 0.000 0.283 207 T C 1.835 176.678 174.700 0.238 0.000 0.956 207 T CA 0.473 62.696 62.100 0.205 0.000 0.894 207 T CB -0.244 68.838 68.868 0.356 0.000 1.160 207 T HN -0.017 nan 8.240 nan 0.000 0.532 208 A N 2.656 125.565 122.820 0.149 0.000 1.903 208 A HA -0.115 4.203 4.320 -0.004 0.000 0.219 208 A C 1.795 179.459 177.584 0.132 0.000 1.191 208 A CA 1.967 54.077 52.037 0.122 0.000 0.638 208 A CB -0.618 18.411 19.000 0.048 0.000 0.823 208 A HN 0.548 nan 8.150 nan 0.000 0.451 209 D N -2.660 117.815 120.400 0.124 0.000 2.368 209 D HA 0.160 4.798 4.640 -0.004 0.000 0.218 209 D C -0.425 175.960 176.300 0.143 0.000 1.112 209 D CA -0.166 53.898 54.000 0.107 0.000 0.834 209 D CB -0.094 40.746 40.800 0.066 0.000 0.953 209 D HN 0.485 nan 8.370 nan 0.000 0.505 210 Y N 2.244 122.573 120.300 0.049 0.000 2.319 210 Y HA 0.094 4.642 4.550 -0.004 0.000 0.328 210 Y C 0.443 176.362 175.900 0.032 0.000 1.133 210 Y CA -0.271 57.847 58.100 0.030 0.000 1.265 210 Y CB 0.700 39.170 38.460 0.016 0.000 1.218 210 Y HN -0.216 nan 8.280 nan 0.000 0.508 211 Q N 5.832 125.278 119.800 -0.589 0.000 2.681 211 Q HA 0.271 4.609 4.340 -0.004 0.000 0.222 211 Q C 0.113 175.739 176.000 -0.623 0.000 1.258 211 Q CA -0.136 55.405 55.803 -0.437 0.000 1.014 211 Q CB 0.628 29.180 28.738 -0.310 0.000 1.384 211 Q HN 0.936 nan 8.270 nan 0.000 0.570 212 G N 0.699 109.326 108.800 -0.289 0.000 2.504 212 G HA2 0.514 4.472 3.960 -0.004 0.000 0.288 212 G HA3 0.514 4.472 3.960 -0.004 0.000 0.288 212 G C -0.664 174.221 174.900 -0.025 0.000 1.182 212 G CA -0.144 44.917 45.100 -0.065 0.000 0.894 212 G HN 0.511 nan 8.290 nan 0.000 0.521 213 Q N 0.559 120.369 119.800 0.016 0.000 2.350 213 Q HA 0.614 4.952 4.340 -0.004 0.000 0.255 213 Q C -2.945 173.075 176.000 0.034 0.000 0.951 213 Q CA -1.624 54.188 55.803 0.017 0.000 0.751 213 Q CB 1.620 30.356 28.738 -0.004 0.000 1.296 213 Q HN 0.521 nan 8.270 nan 0.000 0.453 214 P HA 0.341 nan 4.420 nan 0.000 0.264 214 P C 1.187 178.508 177.300 0.034 0.000 1.193 214 P CA 2.250 65.379 63.100 0.050 0.000 0.763 214 P CB 1.087 32.829 31.700 0.070 0.000 0.810 215 G N 2.977 111.794 108.800 0.028 0.000 2.175 215 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.244 215 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.244 215 G C 1.151 176.060 174.900 0.015 0.000 0.982 215 G CA 0.430 45.543 45.100 0.020 0.000 0.641 215 G HN 0.594 nan 8.290 nan 0.000 0.527 216 K N -0.044 120.366 120.400 0.016 0.000 2.097 216 K HA 0.147 4.465 4.320 -0.004 0.000 0.206 216 K C 0.930 177.536 176.600 0.011 0.000 1.049 216 K CA 0.793 57.088 56.287 0.014 0.000 0.933 216 K CB -0.137 32.375 32.500 0.019 0.000 0.717 216 K HN 0.441 nan 8.250 nan 0.000 0.442 217 L N 2.472 123.699 121.223 0.008 0.000 2.295 217 L HA 0.313 4.651 4.340 -0.004 0.000 0.285 217 L C -2.119 174.753 176.870 0.004 0.000 1.035 217 L CA -2.258 52.583 54.840 0.001 0.000 0.806 217 L CB 1.711 43.765 42.059 -0.009 0.000 1.214 217 L HN 0.050 nan 8.230 nan 0.000 0.426 218 P HA 0.095 nan 4.420 nan 0.000 0.218 218 P C -1.094 176.209 177.300 0.006 0.000 1.793 218 P CA -0.142 62.962 63.100 0.006 0.000 0.941 218 P CB -0.281 31.422 31.700 0.005 0.000 1.919 219 K N 0.544 120.947 120.400 0.006 0.000 2.400 219 K HA 0.642 4.960 4.320 -0.004 0.000 0.246 219 K C -1.337 175.273 176.600 0.017 0.000 0.995 219 K CA -1.203 55.088 56.287 0.008 0.000 0.840 219 K CB 1.673 34.173 32.500 0.000 0.000 1.293 219 K HN -0.036 nan 8.250 nan 0.000 0.445 220 L N 1.809 123.045 121.223 0.022 0.000 2.346 220 L HA 0.404 4.742 4.340 -0.004 0.000 0.276 220 L C -0.612 176.286 176.870 0.048 0.000 1.006 220 L CA -1.199 53.662 54.840 0.035 0.000 0.817 220 L CB 1.832 43.908 42.059 0.029 0.000 1.272 220 L HN 0.650 nan 8.230 nan 0.000 0.421 221 N N 3.599 122.345 118.700 0.077 0.000 2.509 221 N HA 0.621 5.359 4.740 -0.004 0.000 0.287 221 N C -0.931 174.643 175.510 0.107 0.000 1.121 221 N CA -0.350 52.766 53.050 0.109 0.000 0.977 221 N CB 2.073 40.669 38.487 0.183 0.000 1.167 221 N HN 0.377 nan 8.380 nan 0.000 0.476 222 L N 0.839 122.127 121.223 0.108 0.000 2.362 222 L HA 0.589 4.927 4.340 -0.004 0.000 0.271 222 L C -0.615 176.323 176.870 0.113 0.000 1.002 222 L CA -1.068 53.825 54.840 0.088 0.000 0.818 222 L CB 2.128 44.231 42.059 0.073 0.000 1.298 222 L HN 0.042 nan 8.230 nan 0.000 0.420 223 V N 0.482 120.431 119.914 0.059 0.000 2.444 223 V HA 0.220 4.338 4.120 -0.004 0.000 0.294 223 V C 0.824 176.910 176.094 -0.014 0.000 1.022 223 V CA -0.246 62.073 62.300 0.032 0.000 0.850 223 V CB 1.578 33.312 31.823 -0.148 0.000 0.992 223 V HN 0.975 nan 8.190 nan 0.000 0.426 224 T N 0.773 115.349 114.554 0.036 0.000 3.054 224 T HA 0.375 4.723 4.350 -0.004 0.000 0.259 224 T C 1.065 175.604 174.700 -0.268 0.000 1.092 224 T CA 0.702 62.810 62.100 0.014 0.000 1.121 224 T CB 0.131 69.018 68.868 0.031 0.000 0.912 224 T HN 1.710 nan 8.240 nan 0.000 0.489 225 G N 1.512 109.777 108.800 -0.892 0.000 2.750 225 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.228 225 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.228 225 G C -0.542 173.482 174.900 -1.461 0.000 1.367 225 G CA -0.419 43.757 45.100 -1.540 0.000 0.871 225 G HN 0.620 nan 8.290 nan 0.000 0.560 226 F N 1.897 121.105 119.950 -1.236 0.000 2.506 226 F HA 0.550 5.075 4.527 -0.004 0.000 0.369 226 F C 0.425 176.069 175.800 -0.260 0.000 1.114 226 F CA 0.620 58.261 58.000 -0.599 0.000 1.121 226 F CB 0.649 39.546 39.000 -0.172 0.000 1.104 226 F HN 0.706 nan 8.300 nan 0.000 0.564 227 E N 3.172 123.180 120.200 -0.320 0.000 2.304 227 E HA 0.305 4.653 4.350 -0.004 0.000 0.277 227 E C -0.416 176.071 176.600 -0.188 0.000 0.898 227 E CA -0.461 55.790 56.400 -0.248 0.000 0.764 227 E CB 1.519 30.951 29.700 -0.446 0.000 1.216 227 E HN 0.433 nan 8.360 nan 0.000 0.419 228 T N 0.544 114.968 114.554 -0.216 0.000 3.288 228 T HA 0.328 4.676 4.350 -0.004 0.000 0.293 228 T C -0.488 174.215 174.700 0.005 0.000 1.008 228 T CA -0.212 61.829 62.100 -0.099 0.000 0.929 228 T CB -0.447 68.071 68.868 -0.584 0.000 1.152 228 T HN 0.258 nan 8.240 nan 0.000 0.517 229 Y N 1.333 121.660 120.300 0.045 0.000 2.331 229 Y HA 0.527 5.075 4.550 -0.004 0.000 0.338 229 Y C 1.299 177.254 175.900 0.092 0.000 0.976 229 Y CA -1.671 56.454 58.100 0.041 0.000 1.137 229 Y CB 1.303 39.658 38.460 -0.175 0.000 1.172 229 Y HN -0.008 nan 8.280 nan 0.000 0.478 230 L N 2.064 123.507 121.223 0.367 0.000 2.131 230 L HA -0.132 4.206 4.340 -0.004 0.000 0.210 230 L C 2.249 179.248 176.870 0.216 0.000 1.092 230 L CA 1.520 56.561 54.840 0.336 0.000 0.759 230 L CB -0.498 41.700 42.059 0.232 0.000 0.903 230 L HN 0.934 nan 8.230 nan 0.000 0.435 231 G N -0.274 108.588 108.800 0.103 0.000 2.471 231 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.219 231 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.219 231 G C 1.383 176.235 174.900 -0.079 0.000 1.125 231 G CA 0.407 45.513 45.100 0.009 0.000 0.775 231 G HN 0.319 nan 8.290 nan 0.000 0.548 232 N N 0.416 118.972 118.700 -0.241 0.000 2.216 232 N HA -0.013 4.724 4.740 -0.004 0.000 0.183 232 N C 1.755 177.039 175.510 -0.376 0.000 1.017 232 N CA 0.551 53.310 53.050 -0.485 0.000 0.861 232 N CB -0.404 37.375 38.487 -1.181 0.000 0.986 232 N HN 0.350 nan 8.380 nan 0.000 0.428 233 F N 1.411 121.281 119.950 -0.132 0.000 2.134 233 F HA -0.013 4.512 4.527 -0.003 0.000 0.299 233 F C 2.393 178.175 175.800 -0.031 0.000 1.097 233 F CA 0.951 58.912 58.000 -0.064 0.000 1.264 233 F CB -0.225 38.730 39.000 -0.076 0.000 1.001 233 F HN -0.060 nan 8.300 nan 0.000 0.479 234 R N -0.372 120.210 120.500 0.137 0.000 2.073 234 R HA -0.075 4.263 4.340 -0.004 0.000 0.229 234 R C 2.275 178.602 176.300 0.044 0.000 1.120 234 R CA 1.080 57.227 56.100 0.078 0.000 0.967 234 R CB -0.852 29.483 30.300 0.058 0.000 0.862 234 R HN 0.193 nan 8.270 nan 0.000 0.436 235 V N 1.232 121.159 119.914 0.022 0.000 2.626 235 V HA -0.146 3.972 4.120 -0.004 0.000 0.252 235 V C 1.879 177.990 176.094 0.027 0.000 1.067 235 V CA 1.447 63.757 62.300 0.017 0.000 1.081 235 V CB -0.143 31.683 31.823 0.006 0.000 0.686 235 V HN 0.266 nan 8.190 nan 0.000 0.468 236 L N -0.450 120.801 121.223 0.047 0.000 2.027 236 L HA -0.179 4.159 4.340 -0.004 0.000 0.206 236 L C 2.652 179.545 176.870 0.039 0.000 1.074 236 L CA 1.976 56.847 54.840 0.052 0.000 0.745 236 L CB -0.641 41.471 42.059 0.089 0.000 0.898 236 L HN 0.226 nan 8.230 nan 0.000 0.433 237 K N -0.501 119.927 120.400 0.048 0.000 2.063 237 K HA -0.206 4.112 4.320 -0.004 0.000 0.208 237 K C 2.328 178.942 176.600 0.023 0.000 1.048 237 K CA 0.998 57.306 56.287 0.035 0.000 0.928 237 K CB -0.216 32.306 32.500 0.037 0.000 0.713 237 K HN 0.138 nan 8.250 nan 0.000 0.442 238 R N 1.395 121.909 120.500 0.023 0.000 2.081 238 R HA -0.058 4.280 4.340 -0.004 0.000 0.235 238 R C 2.053 178.362 176.300 0.015 0.000 1.131 238 R CA 1.549 57.660 56.100 0.018 0.000 0.960 238 R CB -0.271 30.040 30.300 0.019 0.000 0.856 238 R HN 0.242 nan 8.270 nan 0.000 0.436 239 M N -0.104 119.502 119.600 0.010 0.000 2.132 239 M HA -0.155 4.323 4.480 -0.004 0.000 0.263 239 M C 2.281 178.583 176.300 0.003 0.000 1.065 239 M CA 1.413 56.715 55.300 0.003 0.000 1.122 239 M CB -0.201 32.385 32.600 -0.024 0.000 1.365 239 M HN 0.044 nan 8.290 nan 0.000 0.411 240 M N -0.451 119.152 119.600 0.005 0.000 2.159 240 M HA -0.166 4.312 4.480 -0.004 0.000 0.263 240 M C 2.123 178.428 176.300 0.008 0.000 1.063 240 M CA 1.596 56.899 55.300 0.006 0.000 1.110 240 M CB -1.392 31.214 32.600 0.010 0.000 1.374 240 M HN 0.286 nan 8.290 nan 0.000 0.411 241 E N 0.397 120.603 120.200 0.010 0.000 2.110 241 E HA -0.193 4.155 4.350 -0.004 0.000 0.193 241 E C 1.904 178.510 176.600 0.010 0.000 0.988 241 E CA 1.462 57.867 56.400 0.009 0.000 0.804 241 E CB -0.246 29.459 29.700 0.009 0.000 0.745 241 E HN 0.712 nan 8.360 nan 0.000 0.458 242 Q N -1.105 118.703 119.800 0.013 0.000 2.167 242 Q HA -0.015 4.323 4.340 -0.004 0.000 0.202 242 Q C 2.327 178.336 176.000 0.015 0.000 0.970 242 Q CA 1.574 57.386 55.803 0.016 0.000 0.855 242 Q CB -0.141 28.611 28.738 0.024 0.000 0.911 242 Q HN 0.386 nan 8.270 nan 0.000 0.438 243 M N -0.835 118.773 119.600 0.012 0.000 2.476 243 M HA 0.066 4.544 4.480 -0.004 0.000 0.262 243 M C 0.910 177.215 176.300 0.008 0.000 1.079 243 M CA 0.805 56.111 55.300 0.010 0.000 1.104 243 M CB -0.563 32.040 32.600 0.006 0.000 1.409 243 M HN 0.243 nan 8.290 nan 0.000 0.467 244 A N 0.471 123.295 122.820 0.008 0.000 2.869 244 A HA -0.111 4.207 4.320 -0.004 0.000 0.280 244 A C 0.048 177.635 177.584 0.005 0.000 1.458 244 A CA 0.388 52.429 52.037 0.006 0.000 0.776 244 A CB -2.199 16.805 19.000 0.006 0.000 1.028 244 A HN 0.235 nan 8.150 nan 0.000 0.547 245 V N 0.831 120.748 119.914 0.005 0.000 2.350 245 V HA 0.414 4.532 4.120 -0.004 0.000 0.285 245 V C -1.997 174.100 176.094 0.006 0.000 1.014 245 V CA -1.530 60.773 62.300 0.005 0.000 0.831 245 V CB 1.551 33.377 31.823 0.005 0.000 1.000 245 V HN 0.371 nan 8.190 nan 0.000 0.433 246 P HA 0.154 nan 4.420 nan 0.000 0.266 246 P C -0.492 176.811 177.300 0.006 0.000 1.193 246 P CA 0.166 63.267 63.100 0.003 0.000 0.770 246 P CB 0.308 32.008 31.700 -0.000 0.000 0.836 247 C N 0.291 119.595 119.300 0.006 0.000 3.239 247 C HA 0.762 5.220 4.460 -0.004 0.000 0.329 247 C C -0.988 174.009 174.990 0.012 0.000 1.252 247 C CA -0.376 58.651 59.018 0.014 0.000 1.323 247 C CB 1.238 28.989 27.740 0.020 0.000 1.663 247 C HN 0.473 nan 8.230 nan 0.000 0.487 248 S N 1.703 117.416 115.700 0.022 0.000 2.526 248 S HA 0.712 5.180 4.470 -0.004 0.000 0.293 248 S C -0.813 173.816 174.600 0.049 0.000 1.092 248 S CA -0.490 57.721 58.200 0.019 0.000 0.980 248 S CB 1.304 64.508 63.200 0.007 0.000 1.048 248 S HN 0.771 nan 8.310 nan 0.000 0.483 249 L N 3.122 124.370 121.223 0.041 0.000 2.305 249 L HA 0.454 4.791 4.340 -0.004 0.000 0.281 249 L C -0.783 176.113 176.870 0.044 0.000 1.085 249 L CA -0.500 54.385 54.840 0.075 0.000 0.813 249 L CB 0.584 42.701 42.059 0.097 0.000 1.157 249 L HN 0.432 nan 8.230 nan 0.000 0.436 250 L N 3.746 125.051 121.223 0.136 0.000 2.272 250 L HA 0.319 4.657 4.340 -0.004 0.000 0.284 250 L C 0.147 177.067 176.870 0.083 0.000 1.045 250 L CA -0.216 54.727 54.840 0.170 0.000 0.842 250 L CB 1.022 43.395 42.059 0.524 0.000 1.224 250 L HN 0.791 nan 8.230 nan 0.000 0.430 251 S N 2.572 117.946 115.700 -0.543 0.000 3.581 251 S HA -0.138 4.329 4.470 -0.004 0.000 0.763 251 S C -0.930 173.501 174.600 -0.281 0.000 0.502 251 S CA -0.332 57.441 58.200 -0.711 0.000 1.470 251 S CB -0.344 62.726 63.200 -0.216 0.000 0.924 251 S HN 0.856 nan 8.310 nan 0.000 1.062 252 D N 5.770 125.899 120.400 -0.452 0.000 2.358 252 D HA 0.459 5.097 4.640 -0.004 0.000 0.253 252 D C -1.735 174.213 176.300 -0.588 0.000 1.288 252 D CA -1.672 52.041 54.000 -0.478 0.000 0.950 252 D CB 1.557 42.197 40.800 -0.268 0.000 1.197 252 D HN 0.298 nan 8.370 nan 0.000 0.550 253 P HA 0.058 nan 4.420 nan 0.000 0.261 253 P C 0.798 177.739 177.300 -0.599 0.000 1.352 253 P CA 0.008 62.746 63.100 -0.604 0.000 0.891 253 P CB 0.206 31.549 31.700 -0.594 0.000 1.383 254 S N -0.716 114.599 115.700 -0.643 0.000 2.453 254 S HA -0.048 4.420 4.470 -0.004 0.000 0.231 254 S C 1.670 176.140 174.600 -0.217 0.000 1.005 254 S CA 0.650 58.623 58.200 -0.379 0.000 0.949 254 S CB -0.560 62.517 63.200 -0.205 0.000 0.774 254 S HN 0.037 nan 8.310 nan 0.000 0.510 255 E N 0.751 120.827 120.200 -0.206 0.000 2.190 255 E HA 0.117 4.465 4.350 -0.004 0.000 0.191 255 E C 2.075 178.593 176.600 -0.136 0.000 0.978 255 E CA 0.596 56.915 56.400 -0.135 0.000 0.839 255 E CB -0.373 29.261 29.700 -0.111 0.000 0.787 255 E HN 0.437 nan 8.360 nan 0.000 0.473 256 V N 0.973 120.781 119.914 -0.176 0.000 3.217 256 V HA -0.038 4.079 4.120 -0.004 0.000 0.264 256 V C 1.615 177.596 176.094 -0.188 0.000 1.135 256 V CA 0.681 62.889 62.300 -0.152 0.000 1.142 256 V CB -0.147 31.597 31.823 -0.132 0.000 0.754 256 V HN 0.139 nan 8.190 nan 0.000 0.484 257 L N -0.028 121.034 121.223 -0.269 0.000 2.685 257 L HA 0.360 4.698 4.340 -0.004 0.000 0.233 257 L C 0.430 177.218 176.870 -0.136 0.000 1.173 257 L CA 0.343 54.987 54.840 -0.326 0.000 0.961 257 L CB 0.169 41.821 42.059 -0.678 0.000 1.217 257 L HN 0.240 nan 8.230 nan 0.000 0.478 258 D N -0.219 120.139 120.400 -0.070 0.000 3.279 258 D HA 0.019 4.657 4.640 -0.004 0.000 0.336 258 D C 0.400 176.701 176.300 0.001 0.000 1.512 258 D CA -0.097 53.908 54.000 0.009 0.000 0.754 258 D CB 0.448 41.263 40.800 0.024 0.000 1.278 258 D HN 0.053 nan 8.370 nan 0.000 0.553 259 T N -0.617 113.935 114.554 -0.004 0.000 2.898 259 T HA 0.514 4.862 4.350 -0.004 0.000 0.301 259 T C -1.898 172.818 174.700 0.028 0.000 1.049 259 T CA -1.059 61.042 62.100 0.001 0.000 1.095 259 T CB 1.052 69.915 68.868 -0.008 0.000 0.976 259 T HN 0.001 nan 8.240 nan 0.000 0.539 260 P HA 0.364 nan 4.420 nan 0.000 0.275 260 P C -0.874 176.460 177.300 0.057 0.000 1.228 260 P CA -0.655 62.467 63.100 0.037 0.000 0.786 260 P CB 0.504 32.221 31.700 0.030 0.000 0.927 261 A N 2.395 125.248 122.820 0.055 0.000 2.807 261 A HA 0.282 4.600 4.320 -0.004 0.000 0.307 261 A C 0.385 178.003 177.584 0.057 0.000 1.532 261 A CA -0.324 51.749 52.037 0.060 0.000 1.215 261 A CB -0.809 18.221 19.000 0.051 0.000 1.127 261 A HN 0.577 nan 8.150 nan 0.000 0.543 262 D N 0.755 121.203 120.400 0.081 0.000 2.540 262 D HA 0.291 4.929 4.640 -0.004 0.000 0.229 262 D C 0.891 177.249 176.300 0.097 0.000 1.250 262 D CA 0.497 54.554 54.000 0.095 0.000 0.817 262 D CB -0.175 40.698 40.800 0.122 0.000 1.060 262 D HN 0.981 nan 8.370 nan 0.000 0.508 263 G N -0.036 108.779 108.800 0.025 0.000 2.195 263 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.224 263 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.224 263 G C -0.296 174.415 174.900 -0.315 0.000 0.990 263 G CA -0.224 44.798 45.100 -0.131 0.000 0.639 263 G HN 0.568 nan 8.290 nan 0.000 0.514 264 H N -1.212 117.888 119.070 0.051 0.000 2.538 264 H HA 0.587 5.140 4.556 -0.004 0.000 0.353 264 H C -0.884 174.504 175.328 0.099 0.000 1.109 264 H CA -0.796 55.289 56.048 0.061 0.000 1.192 264 H CB 1.488 31.265 29.762 0.025 0.000 1.555 264 H HN 0.233 nan 8.280 nan 0.000 0.518 265 Y N 2.994 123.351 120.300 0.094 0.000 2.367 265 Y HA 0.367 4.915 4.550 -0.004 0.000 0.342 265 Y C -0.509 175.412 175.900 0.035 0.000 0.979 265 Y CA -1.006 57.120 58.100 0.044 0.000 1.161 265 Y CB 0.463 38.932 38.460 0.014 0.000 1.155 265 Y HN 0.541 nan 8.280 nan 0.000 0.503 266 R N 7.805 128.007 120.500 -0.495 0.000 2.239 266 R HA 0.227 4.564 4.340 -0.004 0.000 0.332 266 R C 1.100 176.878 176.300 -0.870 0.000 0.988 266 R CA -0.366 55.417 56.100 -0.529 0.000 0.859 266 R CB 1.042 31.207 30.300 -0.225 0.000 1.148 266 R HN 0.984 nan 8.270 nan 0.000 0.482 267 M N 1.909 120.889 119.600 -1.034 0.000 2.319 267 M HA 0.035 4.513 4.480 -0.004 0.000 0.265 267 M C -0.696 175.214 176.300 -0.650 0.000 1.068 267 M CA 1.468 56.221 55.300 -0.910 0.000 1.118 267 M CB 0.489 32.609 32.600 -0.800 0.000 1.395 267 M HN 0.332 nan 8.290 nan 0.000 0.435 268 Y N -0.111 120.086 120.300 -0.171 0.000 2.429 268 Y HA 0.697 5.245 4.550 -0.004 0.000 0.342 268 Y C -0.452 175.380 175.900 -0.113 0.000 1.004 268 Y CA -1.498 56.540 58.100 -0.104 0.000 1.075 268 Y CB 1.839 40.266 38.460 -0.054 0.000 1.214 268 Y HN 0.046 nan 8.280 nan 0.000 0.455 269 S N 1.163 116.894 115.700 0.053 0.000 2.562 269 S HA 0.608 5.076 4.470 -0.004 0.000 0.274 269 S C 0.000 174.575 174.600 -0.042 0.000 1.160 269 S CA 0.019 58.210 58.200 -0.015 0.000 0.933 269 S CB 0.670 63.837 63.200 -0.055 0.000 1.100 269 S HN 1.476 nan 8.310 nan 0.000 0.468 270 G N 3.039 111.811 108.800 -0.048 0.000 2.581 270 G HA2 0.285 4.242 3.960 -0.004 0.000 0.291 270 G HA3 0.285 4.242 3.960 -0.004 0.000 0.291 270 G C 0.901 175.746 174.900 -0.093 0.000 1.277 270 G CA 0.455 45.511 45.100 -0.074 0.000 0.959 270 G HN 2.491 nan 8.290 nan 0.000 0.554 271 G N -3.717 104.998 108.800 -0.141 0.000 2.662 271 G HA2 0.381 4.339 3.960 -0.004 0.000 0.686 271 G HA3 0.381 4.339 3.960 -0.004 0.000 0.686 271 G C -0.061 174.727 174.900 -0.186 0.000 1.271 271 G CA 0.336 45.319 45.100 -0.194 0.000 0.816 271 G HN 2.039 nan 8.290 nan 0.000 0.608 272 T N 1.767 116.146 114.554 -0.293 0.000 2.908 272 T HA 0.463 4.811 4.350 -0.004 0.000 0.301 272 T C 1.412 176.059 174.700 -0.089 0.000 1.019 272 T CA 0.985 62.950 62.100 -0.225 0.000 1.152 272 T CB 0.492 69.110 68.868 -0.418 0.000 0.966 272 T HN 1.441 nan 8.240 nan 0.000 0.540 273 T N 1.548 116.053 114.554 -0.082 0.000 2.847 273 T HA 0.231 4.579 4.350 -0.004 0.000 0.279 273 T C 1.344 175.957 174.700 -0.144 0.000 0.984 273 T CA -0.844 61.205 62.100 -0.084 0.000 0.988 273 T CB 0.919 69.739 68.868 -0.081 0.000 1.040 273 T HN 0.572 nan 8.240 nan 0.000 0.528 274 Q N -0.281 119.395 119.800 -0.205 0.000 2.124 274 Q HA -0.200 4.138 4.340 -0.004 0.000 0.202 274 Q C 2.335 178.179 176.000 -0.260 0.000 0.977 274 Q CA 1.672 57.247 55.803 -0.380 0.000 0.850 274 Q CB -0.233 28.378 28.738 -0.211 0.000 0.901 274 Q HN 0.786 nan 8.270 nan 0.000 0.429 275 Q N 1.308 121.017 119.800 -0.153 0.000 2.084 275 Q HA -0.185 4.153 4.340 -0.004 0.000 0.202 275 Q C 1.451 177.366 176.000 -0.141 0.000 0.978 275 Q CA 1.688 57.416 55.803 -0.124 0.000 0.844 275 Q CB 0.051 28.739 28.738 -0.084 0.000 0.898 275 Q HN 0.371 nan 8.270 nan 0.000 0.426 276 E N -0.737 119.388 120.200 -0.124 0.000 2.110 276 E HA -0.194 4.154 4.350 -0.004 0.000 0.193 276 E C 1.799 178.324 176.600 -0.125 0.000 0.988 276 E CA 1.350 57.686 56.400 -0.106 0.000 0.804 276 E CB -0.115 29.542 29.700 -0.073 0.000 0.745 276 E HN 0.351 nan 8.360 nan 0.000 0.458 277 M N 0.946 120.455 119.600 -0.150 0.000 2.156 277 M HA -0.082 4.395 4.480 -0.004 0.000 0.264 277 M C 1.648 177.825 176.300 -0.205 0.000 1.067 277 M CA 1.631 56.851 55.300 -0.133 0.000 1.131 277 M CB 0.232 32.711 32.600 -0.202 0.000 1.368 277 M HN -0.199 nan 8.290 nan 0.000 0.416 278 K N 0.019 120.276 120.400 -0.238 0.000 2.211 278 K HA -0.159 4.159 4.320 -0.004 0.000 0.203 278 K C 1.542 177.819 176.600 -0.539 0.000 1.050 278 K CA 1.575 57.682 56.287 -0.300 0.000 0.945 278 K CB -0.219 32.154 32.500 -0.211 0.000 0.732 278 K HN 0.623 nan 8.250 nan 0.000 0.451 279 E N 0.284 120.248 120.200 -0.394 0.000 2.479 279 E HA 0.086 4.433 4.350 -0.004 0.000 0.193 279 E C 1.547 177.941 176.600 -0.343 0.000 1.049 279 E CA 0.311 56.499 56.400 -0.353 0.000 0.870 279 E CB 0.238 29.826 29.700 -0.187 0.000 0.944 279 E HN 0.158 nan 8.360 nan 0.000 0.492 280 A N 2.480 125.031 122.820 -0.449 0.000 1.978 280 A HA -0.085 4.233 4.320 -0.004 0.000 0.220 280 A C -0.227 176.902 177.584 -0.757 0.000 1.170 280 A CA 1.003 52.711 52.037 -0.549 0.000 0.636 280 A CB -1.152 17.495 19.000 -0.587 0.000 0.810 280 A HN 0.301 nan 8.150 nan 0.000 0.448 281 P HA -0.033 nan 4.420 nan 0.000 0.226 281 P C 0.218 177.427 177.300 -0.152 0.000 1.153 281 P CA 0.987 63.702 63.100 -0.641 0.000 0.777 281 P CB 0.038 31.471 31.700 -0.446 0.000 0.794 282 D N -1.005 119.336 120.400 -0.099 0.000 2.349 282 D HA 0.092 4.730 4.640 -0.004 0.000 0.215 282 D C 1.078 177.368 176.300 -0.016 0.000 1.016 282 D CA 0.228 54.228 54.000 -0.000 0.000 0.870 282 D CB -0.260 40.564 40.800 0.040 0.000 0.917 282 D HN 0.076 nan 8.370 nan 0.000 0.524 283 A N 0.331 123.123 122.820 -0.046 0.000 2.366 283 A HA 0.187 4.505 4.320 -0.004 0.000 0.250 283 A C 1.623 179.224 177.584 0.029 0.000 1.099 283 A CA -0.345 51.689 52.037 -0.005 0.000 0.794 283 A CB 0.271 19.274 19.000 0.004 0.000 1.056 283 A HN 0.011 nan 8.150 nan 0.000 0.499 284 I N -0.776 119.814 120.570 0.033 0.000 2.179 284 I HA -0.109 4.059 4.170 -0.004 0.000 0.242 284 I C 0.731 176.885 176.117 0.062 0.000 1.088 284 I CA 1.828 63.153 61.300 0.040 0.000 1.357 284 I CB -0.102 37.916 38.000 0.030 0.000 1.051 284 I HN 0.731 nan 8.210 nan 0.000 0.409 285 D N -1.930 118.514 120.400 0.074 0.000 2.725 285 D HA 0.262 4.900 4.640 -0.004 0.000 0.292 285 D C -1.313 175.064 176.300 0.128 0.000 1.288 285 D CA -0.354 53.708 54.000 0.103 0.000 0.784 285 D CB 1.631 42.473 40.800 0.070 0.000 1.308 285 D HN -0.275 nan 8.370 nan 0.000 0.429 286 T N 1.320 115.970 114.554 0.161 0.000 2.809 286 T HA 0.507 4.855 4.350 -0.004 0.000 0.284 286 T C -0.501 174.256 174.700 0.094 0.000 0.992 286 T CA -0.512 61.697 62.100 0.181 0.000 0.957 286 T CB 0.526 69.593 68.868 0.333 0.000 0.942 286 T HN 0.164 nan 8.240 nan 0.000 0.439 287 L N 4.509 125.765 121.223 0.055 0.000 2.255 287 L HA 0.459 4.797 4.340 -0.004 0.000 0.289 287 L C -0.213 176.638 176.870 -0.032 0.000 1.046 287 L CA -0.745 54.094 54.840 -0.002 0.000 0.816 287 L CB 0.641 42.688 42.059 -0.020 0.000 1.197 287 L HN 0.435 nan 8.230 nan 0.000 0.427 288 L N 5.418 126.604 121.223 -0.063 0.000 2.295 288 L HA 0.220 4.558 4.340 -0.004 0.000 0.288 288 L C 1.015 177.805 176.870 -0.133 0.000 1.079 288 L CA -0.191 54.588 54.840 -0.101 0.000 0.830 288 L CB 0.772 42.766 42.059 -0.108 0.000 1.200 288 L HN 0.687 nan 8.230 nan 0.000 0.438 289 L N 2.397 123.528 121.223 -0.153 0.000 2.509 289 L HA 0.088 4.426 4.340 -0.004 0.000 0.222 289 L C 0.665 177.379 176.870 -0.260 0.000 1.123 289 L CA 0.537 55.226 54.840 -0.252 0.000 0.856 289 L CB -0.114 41.747 42.059 -0.331 0.000 0.985 289 L HN 0.675 nan 8.230 nan 0.000 0.456 290 Q N 0.800 120.512 119.800 -0.147 0.000 2.607 290 Q HA 0.200 4.538 4.340 -0.004 0.000 0.247 290 Q C -1.747 174.234 176.000 -0.032 0.000 1.033 290 Q CA -1.603 54.170 55.803 -0.049 0.000 0.769 290 Q CB 1.878 30.621 28.738 0.008 0.000 1.169 290 Q HN -0.018 nan 8.270 nan 0.000 0.508 291 P HA -0.149 nan 4.420 nan 0.000 0.217 291 P C 0.548 177.743 177.300 -0.175 0.000 1.151 291 P CA 0.987 63.991 63.100 -0.160 0.000 0.828 291 P CB 0.182 31.726 31.700 -0.261 0.000 0.788 292 W N 1.577 122.900 121.300 0.039 0.000 2.374 292 W HA -0.100 4.557 4.660 -0.004 0.000 0.288 292 W C 2.712 179.239 176.519 0.013 0.000 1.218 292 W CA 1.364 58.747 57.345 0.065 0.000 1.245 292 W CB -0.785 28.764 29.460 0.148 0.000 1.126 292 W HN 0.168 nan 8.180 nan 0.000 0.545 293 Q N -0.269 119.627 119.800 0.161 0.000 2.376 293 Q HA 0.072 4.410 4.340 -0.004 0.000 0.206 293 Q C 1.032 177.062 176.000 0.050 0.000 0.921 293 Q CA 0.562 56.413 55.803 0.080 0.000 0.911 293 Q CB -0.550 28.204 28.738 0.026 0.000 1.032 293 Q HN 0.250 nan 8.270 nan 0.000 0.510 294 L N 2.380 123.606 121.223 0.005 0.000 2.727 294 L HA 0.184 4.522 4.340 -0.004 0.000 0.237 294 L C 0.884 177.745 176.870 -0.015 0.000 1.370 294 L CA -0.240 54.594 54.840 -0.010 0.000 1.248 294 L CB -0.027 41.982 42.059 -0.083 0.000 1.556 294 L HN 0.275 nan 8.230 nan 0.000 0.420 295 L N -0.370 120.864 121.223 0.018 0.000 2.068 295 L HA -0.075 4.263 4.340 -0.004 0.000 0.204 295 L C 2.317 179.194 176.870 0.012 0.000 1.076 295 L CA 1.163 56.006 54.840 0.005 0.000 0.753 295 L CB -0.263 41.812 42.059 0.028 0.000 0.910 295 L HN 0.384 nan 8.230 nan 0.000 0.439 296 K N -0.334 120.094 120.400 0.046 0.000 2.228 296 K HA -0.013 4.305 4.320 -0.004 0.000 0.202 296 K C 2.279 178.908 176.600 0.049 0.000 1.051 296 K CA 0.917 57.233 56.287 0.047 0.000 0.960 296 K CB 0.045 32.592 32.500 0.078 0.000 0.743 296 K HN 0.116 nan 8.250 nan 0.000 0.458 297 S N 1.469 117.213 115.700 0.073 0.000 2.382 297 S HA -0.157 4.310 4.470 -0.004 0.000 0.228 297 S C 1.837 176.406 174.600 -0.052 0.000 1.027 297 S CA 1.233 59.461 58.200 0.047 0.000 0.991 297 S CB -0.059 63.076 63.200 -0.108 0.000 0.823 297 S HN 0.294 nan 8.310 nan 0.000 0.469 298 K N 1.293 121.659 120.400 -0.057 0.000 2.097 298 K HA -0.076 4.242 4.320 -0.004 0.000 0.206 298 K C 1.928 178.484 176.600 -0.074 0.000 1.049 298 K CA 1.140 57.385 56.287 -0.070 0.000 0.933 298 K CB -0.041 32.416 32.500 -0.071 0.000 0.717 298 K HN 0.203 nan 8.250 nan 0.000 0.442 299 K N 0.171 120.535 120.400 -0.061 0.000 2.097 299 K HA -0.085 4.233 4.320 -0.004 0.000 0.205 299 K C 1.990 178.518 176.600 -0.121 0.000 1.050 299 K CA 1.114 57.362 56.287 -0.064 0.000 0.938 299 K CB 0.008 32.486 32.500 -0.037 0.000 0.718 299 K HN -0.025 nan 8.250 nan 0.000 0.442 300 V N 1.091 120.897 119.914 -0.180 0.000 2.255 300 V HA -0.269 3.849 4.120 -0.004 0.000 0.247 300 V C 2.283 178.025 176.094 -0.585 0.000 1.051 300 V CA 1.723 63.779 62.300 -0.406 0.000 1.018 300 V CB -0.384 31.152 31.823 -0.480 0.000 0.641 300 V HN 0.086 nan 8.190 nan 0.000 0.445 301 V N -0.624 119.038 119.914 -0.420 0.000 2.295 301 V HA -0.316 3.802 4.120 -0.004 0.000 0.246 301 V C 2.394 178.483 176.094 -0.008 0.000 1.049 301 V CA 2.223 64.405 62.300 -0.196 0.000 1.024 301 V CB -0.684 31.127 31.823 -0.019 0.000 0.648 301 V HN 0.590 nan 8.190 nan 0.000 0.447 302 Q N -0.647 119.133 119.800 -0.034 0.000 2.062 302 Q HA -0.138 4.200 4.340 -0.004 0.000 0.196 302 Q C 2.287 178.298 176.000 0.020 0.000 0.967 302 Q CA 1.491 57.301 55.803 0.013 0.000 0.832 302 Q CB -0.036 28.699 28.738 -0.005 0.000 0.899 302 Q HN 0.702 nan 8.270 nan 0.000 0.442 303 E N -0.015 120.174 120.200 -0.017 0.000 2.102 303 E HA -0.020 4.327 4.350 -0.004 0.000 0.190 303 E C 1.980 178.596 176.600 0.026 0.000 0.971 303 E CA 0.614 57.016 56.400 0.003 0.000 0.821 303 E CB 0.149 29.841 29.700 -0.012 0.000 0.777 303 E HN 0.284 nan 8.360 nan 0.000 0.460 304 M N -0.422 119.169 119.600 -0.015 0.000 2.191 304 M HA -0.047 4.431 4.480 -0.004 0.000 0.262 304 M C 1.502 177.985 176.300 0.305 0.000 1.083 304 M CA 1.154 56.501 55.300 0.078 0.000 1.154 304 M CB -0.020 32.554 32.600 -0.043 0.000 1.344 304 M HN 0.166 nan 8.290 nan 0.000 0.431 305 W N 0.724 122.077 121.300 0.089 0.000 3.003 305 W HA 0.194 4.852 4.660 -0.004 0.000 0.257 305 W C 0.342 176.906 176.519 0.074 0.000 1.308 305 W CA -0.263 57.139 57.345 0.097 0.000 1.529 305 W CB -1.101 28.425 29.460 0.111 0.000 1.115 305 W HN 0.390 nan 8.180 nan 0.000 0.659 306 N N 0.820 119.667 118.700 0.245 0.000 2.725 306 N HA -0.211 4.527 4.740 -0.004 0.000 0.249 306 N C -0.109 175.489 175.510 0.146 0.000 1.103 306 N CA 1.047 54.189 53.050 0.153 0.000 0.707 306 N CB -1.665 36.896 38.487 0.124 0.000 1.043 306 N HN 0.381 nan 8.380 nan 0.000 0.553 307 Q N -0.617 119.292 119.800 0.181 0.000 2.205 307 Q HA 0.309 4.646 4.340 -0.004 0.000 0.249 307 Q C -1.479 174.581 176.000 0.100 0.000 0.948 307 Q CA -1.764 54.132 55.803 0.154 0.000 0.895 307 Q CB 1.085 29.962 28.738 0.232 0.000 1.249 307 Q HN -0.075 nan 8.270 nan 0.000 0.458 308 P HA -0.153 nan 4.420 nan 0.000 0.216 308 P C -0.343 176.975 177.300 0.030 0.000 1.150 308 P CA 1.472 64.598 63.100 0.043 0.000 0.837 308 P CB 0.109 31.829 31.700 0.033 0.000 0.786 309 A N -1.458 121.387 122.820 0.042 0.000 2.667 309 A HA -0.167 4.150 4.320 -0.004 0.000 0.298 309 A C 0.391 177.968 177.584 -0.010 0.000 1.483 309 A CA 0.676 52.723 52.037 0.016 0.000 0.738 309 A CB -2.790 16.208 19.000 -0.004 0.000 1.067 309 A HN 0.233 nan 8.150 nan 0.000 0.451 310 T N 1.816 116.367 114.554 -0.004 0.000 2.822 310 T HA 0.173 4.521 4.350 -0.004 0.000 0.288 310 T C 0.477 175.152 174.700 -0.043 0.000 0.991 310 T CA 0.713 62.801 62.100 -0.019 0.000 1.176 310 T CB 0.090 68.951 68.868 -0.013 0.000 0.951 310 T HN 0.603 nan 8.240 nan 0.000 0.526 311 E N 1.918 122.086 120.200 -0.053 0.000 2.415 311 E HA 0.283 4.631 4.350 -0.004 0.000 0.263 311 E C 0.149 176.702 176.600 -0.078 0.000 0.995 311 E CA -0.290 56.064 56.400 -0.077 0.000 0.915 311 E CB 0.521 30.173 29.700 -0.081 0.000 0.951 311 E HN 0.511 nan 8.360 nan 0.000 0.449 312 V N -0.538 119.317 119.914 -0.098 0.000 2.789 312 V HA 0.771 4.889 4.120 -0.004 0.000 0.311 312 V C -0.175 175.845 176.094 -0.123 0.000 1.073 312 V CA -1.170 61.065 62.300 -0.108 0.000 0.921 312 V CB 1.665 33.414 31.823 -0.123 0.000 1.009 312 V HN 0.698 nan 8.190 nan 0.000 0.426 313 A N 3.911 126.661 122.820 -0.117 0.000 2.304 313 A HA 0.716 5.034 4.320 -0.004 0.000 0.271 313 A C 0.156 177.622 177.584 -0.196 0.000 1.091 313 A CA -0.644 51.327 52.037 -0.109 0.000 0.812 313 A CB 0.507 19.462 19.000 -0.076 0.000 1.056 313 A HN 1.304 nan 8.150 nan 0.000 0.489 314 I N 2.084 122.537 120.570 -0.195 0.000 2.752 314 I HA 0.086 4.253 4.170 -0.004 0.000 0.289 314 I C -1.555 174.272 176.117 -0.483 0.000 1.197 314 I CA -1.449 59.611 61.300 -0.400 0.000 1.432 314 I CB 1.184 39.029 38.000 -0.257 0.000 1.359 314 I HN 0.376 nan 8.210 nan 0.000 0.571 315 P HA 0.143 nan 4.420 nan 0.000 0.220 315 P C -0.762 176.249 177.300 -0.483 0.000 1.806 315 P CA 0.126 62.903 63.100 -0.539 0.000 0.976 315 P CB -0.134 31.269 31.700 -0.495 0.000 1.952 316 L N 1.234 122.231 121.223 -0.377 0.000 2.298 316 L HA 0.722 5.060 4.340 -0.004 0.000 0.284 316 L C 0.203 176.852 176.870 -0.368 0.000 1.013 316 L CA 0.341 55.038 54.840 -0.239 0.000 0.824 316 L CB 0.931 42.946 42.059 -0.073 0.000 1.221 316 L HN 0.459 nan 8.230 nan 0.000 0.418 317 G N 2.789 111.202 108.800 -0.644 0.000 2.462 317 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.685 317 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.685 317 G C -0.441 174.110 174.900 -0.582 0.000 1.295 317 G CA -0.198 44.160 45.100 -1.237 0.000 0.941 317 G HN 0.692 nan 8.290 nan 0.000 0.554 318 L N 0.543 121.556 121.223 -0.350 0.000 2.023 318 L HA 0.447 4.785 4.340 -0.004 0.000 0.205 318 L C 3.122 180.028 176.870 0.061 0.000 1.073 318 L CA 3.312 58.175 54.840 0.037 0.000 0.745 318 L CB -1.024 41.128 42.059 0.155 0.000 0.900 318 L HN 1.590 nan 8.230 nan 0.000 0.435 319 A N -0.328 122.516 122.820 0.041 0.000 1.902 319 A HA -0.067 4.251 4.320 -0.004 0.000 0.217 319 A C 2.399 179.968 177.584 -0.025 0.000 1.181 319 A CA 1.762 53.816 52.037 0.029 0.000 0.623 319 A CB -1.212 17.812 19.000 0.040 0.000 0.818 319 A HN 0.595 nan 8.150 nan 0.000 0.443 320 A N -1.254 121.517 122.820 -0.081 0.000 2.015 320 A HA -0.010 4.308 4.320 -0.004 0.000 0.219 320 A C 2.231 179.708 177.584 -0.177 0.000 1.163 320 A CA 2.070 54.029 52.037 -0.130 0.000 0.646 320 A CB -0.934 17.966 19.000 -0.167 0.000 0.806 320 A HN 0.422 nan 8.150 nan 0.000 0.448 321 T N 0.083 114.510 114.554 -0.211 0.000 2.812 321 T HA -0.087 4.261 4.350 -0.004 0.000 0.264 321 T C 1.480 176.045 174.700 -0.224 0.000 1.042 321 T CA 1.291 63.191 62.100 -0.333 0.000 1.140 321 T CB -0.339 68.142 68.868 -0.644 0.000 0.870 321 T HN 0.426 nan 8.240 nan 0.000 0.445 322 D N 1.484 121.859 120.400 -0.042 0.000 2.116 322 D HA -0.104 4.534 4.640 -0.004 0.000 0.193 322 D C 2.190 178.479 176.300 -0.018 0.000 0.998 322 D CA 1.171 55.200 54.000 0.048 0.000 0.836 322 D CB -0.230 40.622 40.800 0.087 0.000 0.951 322 D HN 0.530 nan 8.370 nan 0.000 0.449 323 E N -0.061 120.113 120.200 -0.044 0.000 2.110 323 E HA -0.154 4.194 4.350 -0.004 0.000 0.193 323 E C 2.108 178.665 176.600 -0.072 0.000 0.988 323 E CA 0.245 56.615 56.400 -0.051 0.000 0.804 323 E CB -0.081 29.585 29.700 -0.058 0.000 0.745 323 E HN 0.132 nan 8.360 nan 0.000 0.458 324 L N 0.983 122.140 121.223 -0.111 0.000 1.994 324 L HA -0.178 4.160 4.340 -0.004 0.000 0.208 324 L C 2.034 178.852 176.870 -0.087 0.000 1.071 324 L CA 1.655 56.423 54.840 -0.119 0.000 0.745 324 L CB -0.309 41.647 42.059 -0.171 0.000 0.892 324 L HN 0.095 nan 8.230 nan 0.000 0.431 325 L N -1.412 119.760 121.223 -0.085 0.000 2.141 325 L HA -0.191 4.147 4.340 -0.004 0.000 0.209 325 L C 2.555 179.412 176.870 -0.021 0.000 1.094 325 L CA 1.341 56.152 54.840 -0.047 0.000 0.763 325 L CB -0.509 41.533 42.059 -0.029 0.000 0.908 325 L HN 0.347 nan 8.230 nan 0.000 0.437 326 M N -1.011 118.578 119.600 -0.018 0.000 2.175 326 M HA -0.148 4.330 4.480 -0.004 0.000 0.264 326 M C 2.254 178.545 176.300 -0.015 0.000 1.063 326 M CA 1.637 56.931 55.300 -0.009 0.000 1.119 326 M CB -0.493 32.103 32.600 -0.006 0.000 1.377 326 M HN 0.183 nan 8.290 nan 0.000 0.415 327 T N 0.417 114.955 114.554 -0.027 0.000 2.777 327 T HA -0.082 4.266 4.350 -0.004 0.000 0.266 327 T C 1.867 176.555 174.700 -0.019 0.000 1.040 327 T CA 1.143 63.227 62.100 -0.026 0.000 1.141 327 T CB -0.193 68.652 68.868 -0.039 0.000 0.868 327 T HN 0.123 nan 8.240 nan 0.000 0.444 328 V N 1.264 121.164 119.914 -0.023 0.000 2.332 328 V HA -0.174 3.944 4.120 -0.004 0.000 0.248 328 V C 2.682 178.772 176.094 -0.006 0.000 1.055 328 V CA 1.991 64.283 62.300 -0.015 0.000 1.038 328 V CB -0.780 31.031 31.823 -0.019 0.000 0.651 328 V HN 0.485 nan 8.190 nan 0.000 0.450 329 S N -0.560 115.136 115.700 -0.006 0.000 2.348 329 S HA -0.264 4.204 4.470 -0.004 0.000 0.221 329 S C 2.306 176.906 174.600 0.000 0.000 1.033 329 S CA 2.270 60.469 58.200 -0.000 0.000 1.010 329 S CB -0.300 62.901 63.200 0.002 0.000 0.891 329 S HN 0.695 nan 8.310 nan 0.000 0.442 330 Q N 0.808 120.607 119.800 -0.002 0.000 2.096 330 Q HA 0.022 4.360 4.340 -0.004 0.000 0.204 330 Q C 2.281 178.282 176.000 0.002 0.000 0.982 330 Q CA 1.901 57.704 55.803 -0.000 0.000 0.850 330 Q CB -1.181 27.555 28.738 -0.003 0.000 0.901 330 Q HN 0.768 nan 8.270 nan 0.000 0.422 331 L N 1.003 122.227 121.223 0.002 0.000 2.156 331 L HA -0.096 4.242 4.340 -0.004 0.000 0.208 331 L C 2.873 179.748 176.870 0.008 0.000 1.095 331 L CA 1.591 56.435 54.840 0.006 0.000 0.770 331 L CB -0.153 41.911 42.059 0.008 0.000 0.914 331 L HN 0.622 nan 8.230 nan 0.000 0.439 332 S N -1.069 114.635 115.700 0.006 0.000 2.458 332 S HA 0.122 4.590 4.470 -0.004 0.000 0.223 332 S C 1.692 176.296 174.600 0.006 0.000 1.019 332 S CA 0.477 58.681 58.200 0.007 0.000 0.937 332 S CB 0.404 63.608 63.200 0.006 0.000 0.788 332 S HN 0.476 nan 8.310 nan 0.000 0.511 333 G N 1.274 110.077 108.800 0.005 0.000 2.162 333 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.260 333 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.260 333 G C -0.057 174.846 174.900 0.005 0.000 0.976 333 G CA 0.398 45.501 45.100 0.005 0.000 0.655 333 G HN 0.585 nan 8.290 nan 0.000 0.533 334 K N 1.179 121.582 120.400 0.005 0.000 2.110 334 K HA 0.485 4.803 4.320 -0.004 0.000 0.263 334 K C -2.297 174.306 176.600 0.006 0.000 0.975 334 K CA -1.723 54.568 56.287 0.005 0.000 0.895 334 K CB 2.007 34.510 32.500 0.006 0.000 1.060 334 K HN 0.090 nan 8.250 nan 0.000 0.448 335 P HA 0.181 nan 4.420 nan 0.000 0.277 335 P C -0.231 177.077 177.300 0.013 0.000 1.240 335 P CA -0.259 62.846 63.100 0.009 0.000 0.798 335 P CB 0.592 32.297 31.700 0.008 0.000 0.979 336 I N 1.158 121.738 120.570 0.016 0.000 2.618 336 I HA 0.090 4.258 4.170 -0.004 0.000 0.284 336 I C 1.235 177.367 176.117 0.026 0.000 1.146 336 I CA -0.304 61.011 61.300 0.025 0.000 1.425 336 I CB 0.422 38.443 38.000 0.035 0.000 1.383 336 I HN 0.386 nan 8.210 nan 0.000 0.562 337 A N 5.140 127.977 122.820 0.029 0.000 2.498 337 A HA 0.008 4.325 4.320 -0.004 0.000 0.239 337 A C 0.985 178.586 177.584 0.028 0.000 1.068 337 A CA -0.273 51.780 52.037 0.026 0.000 0.766 337 A CB 0.106 19.123 19.000 0.028 0.000 1.003 337 A HN 0.793 nan 8.150 nan 0.000 0.497 338 D N 1.901 122.311 120.400 0.018 0.000 2.178 338 D HA -0.093 4.545 4.640 -0.004 0.000 0.201 338 D C 2.121 178.429 176.300 0.014 0.000 0.980 338 D CA 1.772 55.779 54.000 0.012 0.000 0.842 338 D CB -0.169 40.635 40.800 0.007 0.000 0.948 338 D HN 0.659 nan 8.370 nan 0.000 0.472 339 A N 0.173 123.005 122.820 0.020 0.000 1.969 339 A HA -0.072 4.246 4.320 -0.004 0.000 0.218 339 A C 2.308 179.916 177.584 0.039 0.000 1.169 339 A CA 0.698 52.748 52.037 0.023 0.000 0.635 339 A CB -0.511 18.504 19.000 0.024 0.000 0.810 339 A HN 0.208 nan 8.150 nan 0.000 0.445 340 L N -0.965 120.296 121.223 0.063 0.000 2.095 340 L HA -0.104 4.234 4.340 -0.004 0.000 0.204 340 L C 2.717 179.636 176.870 0.081 0.000 1.080 340 L CA 1.580 56.499 54.840 0.132 0.000 0.759 340 L CB -0.657 41.498 42.059 0.160 0.000 0.914 340 L HN 0.319 nan 8.230 nan 0.000 0.439 341 T N 0.353 114.927 114.554 0.032 0.000 2.759 341 T HA -0.205 4.143 4.350 -0.004 0.000 0.269 341 T C 1.789 176.440 174.700 -0.082 0.000 1.042 341 T CA 1.302 63.382 62.100 -0.033 0.000 1.140 341 T CB -0.238 68.622 68.868 -0.013 0.000 0.864 341 T HN 0.114 nan 8.240 nan 0.000 0.455 342 L N 1.452 122.646 121.223 -0.048 0.000 2.017 342 L HA -0.012 4.326 4.340 -0.004 0.000 0.208 342 L C 2.436 179.255 176.870 -0.085 0.000 1.073 342 L CA 1.922 56.730 54.840 -0.054 0.000 0.745 342 L CB -0.770 41.274 42.059 -0.024 0.000 0.894 342 L HN 0.254 nan 8.230 nan 0.000 0.432 343 E N -0.481 119.677 120.200 -0.071 0.000 2.058 343 E HA -0.319 4.029 4.350 -0.004 0.000 0.194 343 E C 2.448 178.876 176.600 -0.286 0.000 0.997 343 E CA 1.418 57.769 56.400 -0.082 0.000 0.801 343 E CB -0.244 29.491 29.700 0.057 0.000 0.746 343 E HN 0.474 nan 8.360 nan 0.000 0.450 344 R N -0.221 119.903 120.500 -0.628 0.000 2.096 344 R HA -0.160 4.178 4.340 -0.004 0.000 0.240 344 R C 2.379 178.432 176.300 -0.411 0.000 1.139 344 R CA 1.830 57.347 56.100 -0.972 0.000 0.952 344 R CB -0.685 29.086 30.300 -0.883 0.000 0.854 344 R HN 0.287 nan 8.270 nan 0.000 0.436 345 G N 0.263 108.917 108.800 -0.244 0.000 2.422 345 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.218 345 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.218 345 G C 1.445 176.288 174.900 -0.095 0.000 1.146 345 G CA 0.570 45.590 45.100 -0.134 0.000 0.769 345 G HN 0.344 nan 8.290 nan 0.000 0.547 346 R N -0.693 119.750 120.500 -0.095 0.000 2.092 346 R HA 0.049 4.387 4.340 -0.004 0.000 0.231 346 R C 2.442 178.720 176.300 -0.038 0.000 1.119 346 R CA 0.957 57.027 56.100 -0.051 0.000 0.970 346 R CB -0.479 29.798 30.300 -0.039 0.000 0.864 346 R HN 0.372 nan 8.270 nan 0.000 0.440 347 L N 0.812 121.996 121.223 -0.064 0.000 2.042 347 L HA -0.155 4.183 4.340 -0.004 0.000 0.210 347 L C 1.986 178.860 176.870 0.006 0.000 1.076 347 L CA 1.658 56.490 54.840 -0.012 0.000 0.749 347 L CB -0.337 41.712 42.059 -0.017 0.000 0.893 347 L HN -0.092 nan 8.230 nan 0.000 0.432 348 V N -0.160 119.734 119.914 -0.033 0.000 2.407 348 V HA -0.296 3.821 4.120 -0.004 0.000 0.248 348 V C 2.308 178.405 176.094 0.005 0.000 1.055 348 V CA 1.931 64.226 62.300 -0.008 0.000 1.049 348 V CB -0.807 30.996 31.823 -0.034 0.000 0.662 348 V HN 0.571 nan 8.190 nan 0.000 0.455 349 D N -0.461 119.936 120.400 -0.004 0.000 2.144 349 D HA -0.209 4.429 4.640 -0.004 0.000 0.199 349 D C 2.185 178.503 176.300 0.030 0.000 0.984 349 D CA 1.515 55.521 54.000 0.009 0.000 0.834 349 D CB -0.096 40.704 40.800 -0.000 0.000 0.955 349 D HN 0.366 nan 8.370 nan 0.000 0.465 350 M N -0.753 118.867 119.600 0.033 0.000 2.117 350 M HA -0.136 4.342 4.480 -0.004 0.000 0.262 350 M C 2.255 178.596 176.300 0.068 0.000 1.065 350 M CA 1.248 56.578 55.300 0.050 0.000 1.114 350 M CB -0.183 32.448 32.600 0.051 0.000 1.361 350 M HN 0.147 nan 8.290 nan 0.000 0.408 351 M N -0.085 119.557 119.600 0.070 0.000 2.117 351 M HA -0.196 4.282 4.480 -0.004 0.000 0.262 351 M C 2.054 178.415 176.300 0.102 0.000 1.065 351 M CA 1.587 56.932 55.300 0.075 0.000 1.114 351 M CB -0.443 32.196 32.600 0.065 0.000 1.361 351 M HN 0.260 nan 8.290 nan 0.000 0.408 352 L N -0.372 120.901 121.223 0.084 0.000 2.093 352 L HA -0.208 4.130 4.340 -0.004 0.000 0.208 352 L C 1.801 178.803 176.870 0.219 0.000 1.085 352 L CA 0.804 55.721 54.840 0.129 0.000 0.755 352 L CB -0.756 41.332 42.059 0.048 0.000 0.904 352 L HN 0.256 nan 8.230 nan 0.000 0.435 353 D N -0.630 119.843 120.400 0.122 0.000 2.224 353 D HA -0.097 4.541 4.640 -0.004 0.000 0.205 353 D C 1.955 178.309 176.300 0.089 0.000 0.965 353 D CA 1.042 55.097 54.000 0.092 0.000 0.852 353 D CB 0.141 40.981 40.800 0.066 0.000 0.947 353 D HN 0.133 nan 8.370 nan 0.000 0.494 354 S N -0.449 115.318 115.700 0.112 0.000 2.554 354 S HA -0.026 4.442 4.470 -0.004 0.000 0.226 354 S C 1.523 176.180 174.600 0.096 0.000 0.980 354 S CA -0.488 57.789 58.200 0.128 0.000 0.939 354 S CB 0.045 63.319 63.200 0.124 0.000 0.832 354 S HN 0.470 nan 8.310 nan 0.000 0.486 355 H N 1.512 120.601 119.070 0.032 0.000 2.423 355 H HA -0.059 4.495 4.556 -0.004 0.000 0.297 355 H C 1.948 177.278 175.328 0.004 0.000 1.075 355 H CA 1.801 57.861 56.048 0.021 0.000 1.342 355 H CB -0.915 28.848 29.762 0.001 0.000 1.395 355 H HN 0.452 nan 8.280 nan 0.000 0.530 356 T N -2.602 111.538 114.554 -0.690 0.000 2.962 356 T HA -0.133 4.215 4.350 -0.004 0.000 0.270 356 T C 1.650 176.115 174.700 -0.392 0.000 1.088 356 T CA 0.777 62.517 62.100 -0.600 0.000 1.127 356 T CB -0.754 67.655 68.868 -0.764 0.000 0.883 356 T HN 0.537 nan 8.240 nan 0.000 0.493 357 W N 0.404 121.664 121.300 -0.066 0.000 2.737 357 W HA 0.460 5.118 4.660 -0.004 0.000 0.262 357 W C 1.934 178.476 176.519 0.039 0.000 1.282 357 W CA -0.533 56.808 57.345 -0.007 0.000 1.386 357 W CB 0.104 29.552 29.460 -0.019 0.000 1.099 357 W HN 0.200 nan 8.180 nan 0.000 0.621 358 L N -1.413 119.951 121.223 0.235 0.000 2.470 358 L HA 0.143 4.480 4.340 -0.004 0.000 0.219 358 L C 0.601 177.574 176.870 0.170 0.000 1.071 358 L CA -0.098 54.862 54.840 0.199 0.000 0.850 358 L CB -0.599 41.527 42.059 0.112 0.000 1.040 358 L HN -0.148 nan 8.230 nan 0.000 0.475 359 H N 0.318 119.433 119.070 0.076 0.000 3.004 359 H HA 0.229 4.782 4.556 -0.004 0.000 0.316 359 H C 1.175 176.561 175.328 0.096 0.000 1.014 359 H CA 1.041 57.127 56.048 0.064 0.000 1.454 359 H CB 0.615 30.433 29.762 0.094 0.000 1.472 359 H HN 0.283 nan 8.280 nan 0.000 0.571 360 G N 3.824 112.528 108.800 -0.159 0.000 2.205 360 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.261 360 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.261 360 G C 0.176 175.112 174.900 0.061 0.000 0.980 360 G CA 0.130 45.239 45.100 0.015 0.000 0.632 360 G HN 0.580 nan 8.290 nan 0.000 0.533 361 K N 0.996 121.448 120.400 0.087 0.000 2.382 361 K HA 0.321 4.639 4.320 -0.004 0.000 0.275 361 K C 0.479 177.070 176.600 -0.015 0.000 1.009 361 K CA 0.208 56.518 56.287 0.038 0.000 0.970 361 K CB 0.758 33.309 32.500 0.085 0.000 0.934 361 K HN 0.387 nan 8.250 nan 0.000 0.479 362 K N 2.707 123.006 120.400 -0.170 0.000 2.213 362 K HA 0.364 4.682 4.320 -0.004 0.000 0.270 362 K C -0.676 175.751 176.600 -0.289 0.000 1.002 362 K CA -0.403 55.825 56.287 -0.099 0.000 0.868 362 K CB 0.724 33.193 32.500 -0.051 0.000 1.093 362 K HN 0.253 nan 8.250 nan 0.000 0.454 363 F N 0.262 120.282 119.950 0.117 0.000 2.532 363 F HA 0.443 4.968 4.527 -0.004 0.000 0.321 363 F C 0.896 176.789 175.800 0.155 0.000 1.089 363 F CA -0.794 57.298 58.000 0.154 0.000 0.926 363 F CB 1.988 41.070 39.000 0.137 0.000 1.168 363 F HN 0.525 nan 8.300 nan 0.000 0.459 364 G N 1.846 110.869 108.800 0.372 0.000 2.412 364 G HA2 0.711 4.669 3.960 -0.004 0.000 0.318 364 G HA3 0.711 4.669 3.960 -0.004 0.000 0.318 364 G C -1.527 173.716 174.900 0.573 0.000 1.146 364 G CA -0.734 44.626 45.100 0.434 0.000 0.882 364 G HN 0.811 nan 8.290 nan 0.000 0.501 365 L N -0.346 121.237 121.223 0.600 0.000 2.545 365 L HA 0.845 5.182 4.340 -0.004 0.000 0.258 365 L C -1.343 175.710 176.870 0.305 0.000 0.942 365 L CA -1.416 53.623 54.840 0.331 0.000 0.855 365 L CB 1.921 44.082 42.059 0.169 0.000 1.374 365 L HN 0.745 nan 8.230 nan 0.000 0.411 366 Y N 0.380 120.709 120.300 0.048 0.000 2.644 366 Y HA 1.061 5.609 4.550 -0.004 0.000 0.338 366 Y C 0.012 176.026 175.900 0.189 0.000 1.119 366 Y CA -0.329 57.786 58.100 0.025 0.000 1.060 366 Y CB 1.633 39.926 38.460 -0.279 0.000 1.294 366 Y HN 1.134 nan 8.280 nan 0.000 0.472 367 G N 0.346 109.397 108.800 0.419 0.000 2.356 367 G HA2 0.189 4.147 3.960 -0.004 0.000 0.266 367 G HA3 0.189 4.147 3.960 -0.004 0.000 0.266 367 G C -1.950 173.137 174.900 0.312 0.000 1.312 367 G CA -0.875 44.474 45.100 0.414 0.000 0.922 367 G HN 0.644 nan 8.290 nan 0.000 0.480 368 D N 0.863 121.445 120.400 0.304 0.000 2.360 368 D HA 0.394 5.032 4.640 -0.004 0.000 0.242 368 D C -1.179 175.157 176.300 0.059 0.000 1.184 368 D CA -1.208 52.875 54.000 0.137 0.000 0.930 368 D CB 1.325 42.209 40.800 0.141 0.000 1.161 368 D HN -0.023 nan 8.370 nan 0.000 0.447 369 P HA -0.112 nan 4.420 nan 0.000 0.215 369 P C 0.808 178.137 177.300 0.049 0.000 1.157 369 P CA 1.120 63.912 63.100 -0.514 0.000 0.868 369 P CB 0.343 31.495 31.700 -0.912 0.000 0.788 370 D N -1.362 119.148 120.400 0.184 0.000 2.104 370 D HA -0.174 4.464 4.640 -0.004 0.000 0.194 370 D C 1.806 178.301 176.300 0.324 0.000 0.994 370 D CA 1.094 55.288 54.000 0.324 0.000 0.830 370 D CB -0.665 40.303 40.800 0.279 0.000 0.959 370 D HN 0.106 nan 8.370 nan 0.000 0.452 371 F N 1.962 122.031 119.950 0.199 0.000 2.102 371 F HA -0.199 4.326 4.527 -0.004 0.000 0.298 371 F C 2.197 178.118 175.800 0.202 0.000 1.105 371 F CA 1.015 59.142 58.000 0.211 0.000 1.239 371 F CB -0.551 38.573 39.000 0.206 0.000 0.991 371 F HN -0.247 nan 8.300 nan 0.000 0.474 372 V N 1.156 121.092 119.914 0.037 0.000 2.343 372 V HA -0.349 3.769 4.120 -0.004 0.000 0.247 372 V C 2.584 178.728 176.094 0.084 0.000 1.051 372 V CA 2.193 64.475 62.300 -0.030 0.000 1.036 372 V CB -0.704 31.274 31.823 0.259 0.000 0.654 372 V HN 0.579 nan 8.190 nan 0.000 0.451 373 M N 0.427 120.185 119.600 0.264 0.000 2.117 373 M HA -0.102 4.376 4.480 -0.004 0.000 0.262 373 M C 2.052 178.367 176.300 0.024 0.000 1.065 373 M CA 2.356 57.717 55.300 0.102 0.000 1.114 373 M CB -0.598 32.084 32.600 0.137 0.000 1.361 373 M HN 0.371 nan 8.290 nan 0.000 0.408 374 G N 0.621 109.441 108.800 0.033 0.000 2.421 374 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.216 374 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.216 374 G C 1.284 176.164 174.900 -0.034 0.000 1.171 374 G CA 0.955 46.051 45.100 -0.006 0.000 0.775 374 G HN 0.456 nan 8.290 nan 0.000 0.543 375 L N 0.850 121.976 121.223 -0.161 0.000 2.156 375 L HA 0.102 4.440 4.340 -0.004 0.000 0.208 375 L C 2.829 179.642 176.870 -0.094 0.000 1.095 375 L CA 2.105 56.848 54.840 -0.161 0.000 0.770 375 L CB -0.772 41.011 42.059 -0.459 0.000 0.914 375 L HN 0.153 nan 8.230 nan 0.000 0.439 376 T N -0.525 113.977 114.554 -0.086 0.000 2.746 376 T HA -0.206 4.142 4.350 -0.004 0.000 0.267 376 T C 1.980 176.668 174.700 -0.020 0.000 1.039 376 T CA 1.565 63.639 62.100 -0.043 0.000 1.142 376 T CB -0.203 68.647 68.868 -0.031 0.000 0.866 376 T HN 0.348 nan 8.240 nan 0.000 0.444 377 R N -0.165 120.334 120.500 -0.001 0.000 2.083 377 R HA -0.109 4.229 4.340 -0.004 0.000 0.237 377 R C 2.204 178.560 176.300 0.094 0.000 1.137 377 R CA 1.475 57.594 56.100 0.032 0.000 0.951 377 R CB -0.469 29.847 30.300 0.027 0.000 0.851 377 R HN 0.331 nan 8.270 nan 0.000 0.434 378 F N 1.359 121.262 119.950 -0.079 0.000 2.186 378 F HA -0.066 4.459 4.527 -0.003 0.000 0.299 378 F C 1.785 177.522 175.800 -0.105 0.000 1.090 378 F CA 1.140 59.093 58.000 -0.079 0.000 1.307 378 F CB -0.406 38.549 39.000 -0.075 0.000 1.019 378 F HN 0.005 nan 8.300 nan 0.000 0.489 379 L N -0.511 120.605 121.223 -0.178 0.000 2.079 379 L HA -0.259 4.079 4.340 -0.004 0.000 0.210 379 L C 2.482 179.214 176.870 -0.231 0.000 1.081 379 L CA 1.130 55.788 54.840 -0.302 0.000 0.752 379 L CB -0.777 41.137 42.059 -0.242 0.000 0.896 379 L HN 0.158 nan 8.230 nan 0.000 0.433 380 L N -0.620 120.535 121.223 -0.113 0.000 2.083 380 L HA -0.203 4.135 4.340 -0.004 0.000 0.209 380 L C 2.420 179.191 176.870 -0.164 0.000 1.083 380 L CA 1.243 56.033 54.840 -0.083 0.000 0.752 380 L CB -0.511 41.567 42.059 0.032 0.000 0.899 380 L HN 0.268 nan 8.230 nan 0.000 0.433 381 E N 0.141 120.281 120.200 -0.101 0.000 2.265 381 E HA -0.176 4.171 4.350 -0.004 0.000 0.196 381 E C 2.103 178.588 176.600 -0.191 0.000 0.996 381 E CA 0.837 57.197 56.400 -0.066 0.000 0.832 381 E CB -0.040 29.728 29.700 0.113 0.000 0.756 381 E HN 0.493 nan 8.360 nan 0.000 0.491 382 L N -0.763 120.245 121.223 -0.358 0.000 2.554 382 L HA 0.135 4.473 4.340 -0.004 0.000 0.226 382 L C 1.361 178.010 176.870 -0.369 0.000 1.137 382 L CA 0.357 54.978 54.840 -0.363 0.000 0.863 382 L CB 0.098 41.867 42.059 -0.483 0.000 0.985 382 L HN 0.267 nan 8.230 nan 0.000 0.451 383 G N -0.619 107.781 108.800 -0.667 0.000 2.137 383 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.237 383 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.237 383 G C 0.158 174.539 174.900 -0.866 0.000 1.002 383 G CA -0.017 44.311 45.100 -1.285 0.000 0.702 383 G HN 0.321 nan 8.290 nan 0.000 0.515 384 C N 0.235 119.267 119.300 -0.447 0.000 2.335 384 C HA 0.679 5.136 4.460 -0.004 0.000 0.363 384 C C 0.563 175.564 174.990 0.018 0.000 1.198 384 C CA -0.728 58.232 59.018 -0.096 0.000 2.279 384 C CB 1.335 29.107 27.740 0.053 0.000 2.334 384 C HN 0.512 nan 8.230 nan 0.000 0.559 385 E N 2.417 122.714 120.200 0.163 0.000 2.102 385 E HA 0.209 4.557 4.350 -0.004 0.000 0.263 385 E C -2.484 174.243 176.600 0.212 0.000 0.894 385 E CA -1.374 55.130 56.400 0.172 0.000 0.746 385 E CB 1.132 30.915 29.700 0.138 0.000 1.129 385 E HN 0.431 nan 8.360 nan 0.000 0.416 386 P HA 0.007 nan 4.420 nan 0.000 0.256 386 P C 0.751 178.150 177.300 0.165 0.000 1.689 386 P CA -0.074 63.142 63.100 0.192 0.000 1.124 386 P CB 0.395 32.166 31.700 0.118 0.000 1.766 387 T N -0.074 114.581 114.554 0.167 0.000 2.978 387 T HA 0.063 4.411 4.350 -0.004 0.000 0.262 387 T C 0.746 175.540 174.700 0.157 0.000 1.063 387 T CA 0.534 62.709 62.100 0.124 0.000 1.140 387 T CB -0.059 68.860 68.868 0.084 0.000 0.886 387 T HN 0.104 nan 8.240 nan 0.000 0.470 388 V N 1.842 121.877 119.914 0.202 0.000 2.409 388 V HA 0.531 4.649 4.120 -0.004 0.000 0.290 388 V C -0.807 175.528 176.094 0.402 0.000 1.017 388 V CA -0.966 61.501 62.300 0.278 0.000 0.841 388 V CB 1.443 33.317 31.823 0.085 0.000 1.003 388 V HN 0.392 nan 8.190 nan 0.000 0.426 389 I N 6.155 127.006 120.570 0.467 0.000 2.439 389 I HA 0.555 4.723 4.170 -0.004 0.000 0.285 389 I C -0.772 175.684 176.117 0.565 0.000 1.021 389 I CA -0.412 61.155 61.300 0.445 0.000 1.091 389 I CB 1.953 40.123 38.000 0.284 0.000 1.242 389 I HN 0.447 nan 8.210 nan 0.000 0.439 390 L N 5.493 127.047 121.223 0.553 0.000 2.386 390 L HA 0.689 5.026 4.340 -0.004 0.000 0.271 390 L C -0.772 176.300 176.870 0.337 0.000 0.993 390 L CA -0.075 55.062 54.840 0.494 0.000 0.819 390 L CB 2.036 44.403 42.059 0.513 0.000 1.294 390 L HN 0.565 nan 8.230 nan 0.000 0.414 391 S N 1.878 117.704 115.700 0.209 0.000 2.775 391 S HA 0.239 4.707 4.470 -0.004 0.000 0.277 391 S C 0.386 175.011 174.600 0.042 0.000 1.156 391 S CA -0.523 57.686 58.200 0.015 0.000 1.081 391 S CB 0.599 63.549 63.200 -0.416 0.000 1.054 391 S HN 0.950 nan 8.310 nan 0.000 0.482 392 H N 4.019 123.089 119.070 -0.000 0.000 2.421 392 H HA -0.054 4.500 4.556 -0.003 0.000 0.298 392 H C 1.433 176.738 175.328 -0.038 0.000 1.087 392 H CA 1.858 57.910 56.048 0.006 0.000 1.330 392 H CB 0.333 30.107 29.762 0.020 0.000 1.388 392 H HN 0.667 nan 8.280 nan 0.000 0.526 393 N N 0.406 119.104 118.700 -0.003 0.000 2.235 393 N HA 0.123 4.860 4.740 -0.004 0.000 0.209 393 N C -0.154 175.243 175.510 -0.188 0.000 1.122 393 N CA 0.310 53.289 53.050 -0.119 0.000 0.845 393 N CB 0.263 38.656 38.487 -0.155 0.000 1.004 393 N HN 0.199 nan 8.380 nan 0.000 0.499 394 A N 0.920 123.569 122.820 -0.285 0.000 2.271 394 A HA 0.534 4.852 4.320 -0.004 0.000 0.288 394 A C 0.303 177.798 177.584 -0.149 0.000 1.094 394 A CA -0.552 51.206 52.037 -0.464 0.000 0.828 394 A CB 0.333 18.671 19.000 -1.103 0.000 1.091 394 A HN 0.543 nan 8.150 nan 0.000 0.493 395 N N -0.608 118.064 118.700 -0.046 0.000 2.619 395 N HA 0.310 5.048 4.740 -0.004 0.000 0.294 395 N C 0.062 175.662 175.510 0.149 0.000 1.279 395 N CA -0.690 52.407 53.050 0.078 0.000 0.867 395 N CB 0.695 39.245 38.487 0.105 0.000 1.329 395 N HN 0.478 nan 8.380 nan 0.000 0.557 396 K N -0.432 120.046 120.400 0.130 0.000 2.211 396 K HA 0.073 4.391 4.320 -0.004 0.000 0.203 396 K C 1.719 178.393 176.600 0.124 0.000 1.050 396 K CA 0.914 57.271 56.287 0.117 0.000 0.945 396 K CB 0.005 32.559 32.500 0.089 0.000 0.732 396 K HN 0.398 nan 8.250 nan 0.000 0.451 397 R N -0.504 120.102 120.500 0.178 0.000 2.075 397 R HA -0.159 4.179 4.340 -0.004 0.000 0.232 397 R C 2.032 178.420 176.300 0.147 0.000 1.126 397 R CA 1.576 57.819 56.100 0.238 0.000 0.963 397 R CB -0.304 30.230 30.300 0.390 0.000 0.858 397 R HN 0.367 nan 8.270 nan 0.000 0.435 398 W N 2.128 123.230 121.300 -0.329 0.000 2.358 398 W HA -0.228 4.430 4.660 -0.003 0.000 0.303 398 W C 2.329 178.579 176.519 -0.448 0.000 1.208 398 W CA 1.579 58.358 57.345 -0.943 0.000 1.274 398 W CB -0.136 28.711 29.460 -1.021 0.000 1.138 398 W HN 0.100 nan 8.180 nan 0.000 0.515 399 Q N 0.824 120.648 119.800 0.041 0.000 2.135 399 Q HA -0.298 4.040 4.340 -0.004 0.000 0.204 399 Q C 2.330 178.209 176.000 -0.202 0.000 0.981 399 Q CA 2.224 57.971 55.803 -0.093 0.000 0.856 399 Q CB -0.368 28.428 28.738 0.097 0.000 0.902 399 Q HN 0.360 nan 8.270 nan 0.000 0.425 400 K N -0.441 119.896 120.400 -0.104 0.000 2.057 400 K HA -0.139 4.179 4.320 -0.004 0.000 0.206 400 K C 1.952 178.479 176.600 -0.122 0.000 1.050 400 K CA 1.156 57.397 56.287 -0.078 0.000 0.935 400 K CB -0.238 32.262 32.500 0.000 0.000 0.715 400 K HN 0.266 nan 8.250 nan 0.000 0.439 401 A N 1.284 124.016 122.820 -0.145 0.000 1.902 401 A HA -0.172 4.146 4.320 -0.004 0.000 0.217 401 A C 2.154 179.568 177.584 -0.284 0.000 1.181 401 A CA 1.587 53.544 52.037 -0.134 0.000 0.623 401 A CB -0.438 18.579 19.000 0.029 0.000 0.818 401 A HN 0.295 nan 8.150 nan 0.000 0.443 402 M N 0.133 119.402 119.600 -0.552 0.000 2.080 402 M HA -0.141 4.337 4.480 -0.004 0.000 0.260 402 M C 1.698 177.812 176.300 -0.310 0.000 1.068 402 M CA 1.361 56.325 55.300 -0.559 0.000 1.109 402 M CB -1.567 30.482 32.600 -0.917 0.000 1.342 402 M HN 0.424 nan 8.290 nan 0.000 0.405 403 N N 0.457 119.007 118.700 -0.250 0.000 2.223 403 N HA -0.152 4.586 4.740 -0.004 0.000 0.185 403 N C 1.671 177.112 175.510 -0.115 0.000 1.016 403 N CA 0.999 53.955 53.050 -0.157 0.000 0.863 403 N CB -0.302 38.107 38.487 -0.130 0.000 0.983 403 N HN 0.451 nan 8.380 nan 0.000 0.429 404 K N 1.002 121.336 120.400 -0.109 0.000 2.026 404 K HA -0.080 4.238 4.320 -0.004 0.000 0.208 404 K C 2.145 178.706 176.600 -0.065 0.000 1.048 404 K CA 1.004 57.249 56.287 -0.070 0.000 0.929 404 K CB -0.101 32.369 32.500 -0.051 0.000 0.713 404 K HN 0.064 nan 8.250 nan 0.000 0.439 405 M N 0.786 120.336 119.600 -0.084 0.000 2.117 405 M HA -0.170 4.308 4.480 -0.004 0.000 0.262 405 M C 1.765 178.034 176.300 -0.051 0.000 1.065 405 M CA 1.485 56.747 55.300 -0.064 0.000 1.114 405 M CB -0.019 32.529 32.600 -0.086 0.000 1.361 405 M HN 0.188 nan 8.290 nan 0.000 0.408 406 L N 0.007 121.187 121.223 -0.071 0.000 2.056 406 L HA -0.221 4.117 4.340 -0.004 0.000 0.207 406 L C 2.075 178.922 176.870 -0.037 0.000 1.078 406 L CA 1.137 55.948 54.840 -0.048 0.000 0.749 406 L CB -0.951 41.070 42.059 -0.063 0.000 0.901 406 L HN 0.276 nan 8.230 nan 0.000 0.433 407 D N 0.319 120.690 120.400 -0.048 0.000 2.149 407 D HA -0.164 4.474 4.640 -0.004 0.000 0.198 407 D C 2.148 178.428 176.300 -0.033 0.000 0.990 407 D CA 1.505 55.480 54.000 -0.041 0.000 0.839 407 D CB 0.012 40.785 40.800 -0.044 0.000 0.948 407 D HN 0.328 nan 8.370 nan 0.000 0.460 408 A N -0.002 122.802 122.820 -0.028 0.000 2.168 408 A HA 0.003 4.321 4.320 -0.004 0.000 0.215 408 A C 1.401 178.979 177.584 -0.011 0.000 1.152 408 A CA 0.406 52.432 52.037 -0.019 0.000 0.716 408 A CB 0.029 19.021 19.000 -0.014 0.000 0.794 408 A HN 0.158 nan 8.150 nan 0.000 0.465 409 S N -0.939 114.758 115.700 -0.006 0.000 2.565 409 S HA 0.490 4.958 4.470 -0.004 0.000 0.290 409 S C -1.820 172.756 174.600 -0.039 0.000 1.150 409 S CA -1.524 56.686 58.200 0.016 0.000 1.058 409 S CB 1.225 64.464 63.200 0.065 0.000 1.032 409 S HN 0.053 nan 8.310 nan 0.000 0.510 410 P HA -0.032 nan 4.420 nan 0.000 0.219 410 P C -0.057 176.960 177.300 -0.472 0.000 1.146 410 P CA 1.211 64.115 63.100 -0.327 0.000 0.808 410 P CB -0.038 31.377 31.700 -0.474 0.000 0.779 411 Y N -1.853 118.434 120.300 -0.021 0.000 2.468 411 Y HA 0.375 4.923 4.550 -0.004 0.000 0.268 411 Y C 2.128 178.016 175.900 -0.020 0.000 1.177 411 Y CA 0.171 58.252 58.100 -0.031 0.000 1.265 411 Y CB -0.398 38.033 38.460 -0.049 0.000 1.103 411 Y HN -0.076 nan 8.280 nan 0.000 0.522 412 G N -0.573 108.259 108.800 0.053 0.000 3.393 412 G HA2 0.059 4.016 3.960 -0.004 0.000 0.255 412 G HA3 0.059 4.016 3.960 -0.004 0.000 0.255 412 G C 1.370 176.269 174.900 -0.003 0.000 1.097 412 G CA -0.267 44.851 45.100 0.030 0.000 0.780 412 G HN 0.248 nan 8.290 nan 0.000 0.540 413 R N 0.342 120.830 120.500 -0.019 0.000 2.235 413 R HA 0.045 4.383 4.340 -0.004 0.000 0.213 413 R C 0.354 176.644 176.300 -0.018 0.000 1.059 413 R CA 0.888 56.971 56.100 -0.030 0.000 0.997 413 R CB 0.269 30.541 30.300 -0.047 0.000 0.884 413 R HN 0.120 nan 8.270 nan 0.000 0.462 414 D N -0.166 120.234 120.400 -0.000 0.000 2.593 414 D HA 0.127 4.765 4.640 -0.004 0.000 0.241 414 D C -0.640 175.672 176.300 0.020 0.000 1.257 414 D CA 0.161 54.164 54.000 0.006 0.000 0.828 414 D CB 0.948 41.757 40.800 0.015 0.000 1.049 414 D HN -0.081 nan 8.370 nan 0.000 0.490 415 S N 0.769 116.476 115.700 0.012 0.000 2.480 415 S HA 0.322 4.790 4.470 -0.004 0.000 0.286 415 S C 0.169 174.763 174.600 -0.010 0.000 1.180 415 S CA -0.536 57.680 58.200 0.026 0.000 1.075 415 S CB 1.915 65.128 63.200 0.022 0.000 0.996 415 S HN 0.073 nan 8.310 nan 0.000 0.487 416 E N 1.543 121.753 120.200 0.017 0.000 2.187 416 E HA 0.510 4.858 4.350 -0.004 0.000 0.268 416 E C -1.260 175.253 176.600 -0.145 0.000 0.896 416 E CA -0.742 55.590 56.400 -0.113 0.000 0.766 416 E CB 1.863 31.513 29.700 -0.082 0.000 1.142 416 E HN 0.258 nan 8.360 nan 0.000 0.408 417 V N 3.719 123.429 119.914 -0.339 0.000 2.459 417 V HA 0.439 4.557 4.120 -0.004 0.000 0.295 417 V C -0.951 174.922 176.094 -0.369 0.000 1.029 417 V CA -0.661 61.545 62.300 -0.157 0.000 0.874 417 V CB 0.565 32.330 31.823 -0.097 0.000 0.985 417 V HN 0.538 nan 8.190 nan 0.000 0.438 418 F N 5.319 125.392 119.950 0.205 0.000 2.493 418 F HA 0.710 5.235 4.527 -0.004 0.000 0.329 418 F C 0.129 176.044 175.800 0.193 0.000 1.126 418 F CA -0.706 57.405 58.000 0.184 0.000 0.937 418 F CB 1.712 40.836 39.000 0.207 0.000 1.146 418 F HN 0.429 nan 8.300 nan 0.000 0.442 419 I N -0.172 120.566 120.570 0.280 0.000 2.693 419 I HA 0.563 4.731 4.170 -0.004 0.000 0.303 419 I C 0.010 176.220 176.117 0.154 0.000 1.025 419 I CA -0.965 60.451 61.300 0.192 0.000 1.086 419 I CB 1.881 39.976 38.000 0.158 0.000 1.268 419 I HN 0.639 nan 8.210 nan 0.000 0.440 420 N N 1.866 120.660 118.700 0.157 0.000 2.735 420 N HA -0.154 4.584 4.740 -0.004 0.000 0.248 420 N C -1.034 174.514 175.510 0.064 0.000 1.083 420 N CA 0.728 53.892 53.050 0.190 0.000 0.703 420 N CB -1.308 37.261 38.487 0.137 0.000 1.005 420 N HN 0.699 nan 8.380 nan 0.000 0.550 421 C N 0.150 119.419 119.300 -0.052 0.000 2.634 421 C HA 0.545 5.003 4.460 -0.004 0.000 0.313 421 C C 0.514 175.322 174.990 -0.302 0.000 1.198 421 C CA -0.864 58.051 59.018 -0.172 0.000 1.605 421 C CB 1.871 29.488 27.740 -0.206 0.000 2.196 421 C HN 0.504 nan 8.230 nan 0.000 0.486 422 D N 0.631 120.967 120.400 -0.107 0.000 2.627 422 D HA 0.398 5.036 4.640 -0.004 0.000 0.259 422 D C 0.591 176.820 176.300 -0.119 0.000 1.164 422 D CA -0.768 53.019 54.000 -0.355 0.000 1.087 422 D CB 0.285 40.871 40.800 -0.357 0.000 1.217 422 D HN 0.353 nan 8.370 nan 0.000 0.630 423 L N -0.960 120.187 121.223 -0.126 0.000 2.478 423 L HA 0.088 4.426 4.340 -0.004 0.000 0.223 423 L C 1.708 178.625 176.870 0.080 0.000 1.140 423 L CA 0.089 54.884 54.840 -0.075 0.000 0.842 423 L CB -0.201 41.757 42.059 -0.168 0.000 0.953 423 L HN 0.455 nan 8.230 nan 0.000 0.452 424 W N 0.717 121.925 121.300 -0.153 0.000 2.518 424 W HA -0.119 4.539 4.660 -0.004 0.000 0.273 424 W C 2.130 178.540 176.519 -0.182 0.000 1.247 424 W CA 1.147 58.400 57.345 -0.154 0.000 1.288 424 W CB -0.006 29.316 29.460 -0.229 0.000 1.107 424 W HN 0.318 nan 8.180 nan 0.000 0.586 425 H N -1.343 117.642 119.070 -0.142 0.000 2.326 425 H HA -0.192 4.362 4.556 -0.004 0.000 0.301 425 H C 1.979 177.229 175.328 -0.129 0.000 1.081 425 H CA 2.259 58.104 56.048 -0.338 0.000 1.334 425 H CB -0.773 28.649 29.762 -0.567 0.000 1.385 425 H HN -0.002 nan 8.280 nan 0.000 0.504 426 F N 1.595 121.492 119.950 -0.088 0.000 2.171 426 F HA -0.175 4.350 4.527 -0.003 0.000 0.300 426 F C 2.667 178.397 175.800 -0.115 0.000 1.090 426 F CA 1.244 59.186 58.000 -0.098 0.000 1.293 426 F CB -0.057 38.877 39.000 -0.110 0.000 1.013 426 F HN -0.067 nan 8.300 nan 0.000 0.486 427 R N -0.347 120.128 120.500 -0.041 0.000 2.073 427 R HA -0.155 4.183 4.340 -0.004 0.000 0.234 427 R C 2.343 178.537 176.300 -0.178 0.000 1.134 427 R CA 1.830 57.815 56.100 -0.192 0.000 0.952 427 R CB -0.620 29.453 30.300 -0.379 0.000 0.850 427 R HN 0.230 nan 8.270 nan 0.000 0.433 428 S N 0.995 116.602 115.700 -0.155 0.000 2.370 428 S HA -0.104 4.364 4.470 -0.004 0.000 0.226 428 S C 1.891 176.472 174.600 -0.031 0.000 1.033 428 S CA 1.337 59.536 58.200 -0.002 0.000 1.011 428 S CB -0.187 63.051 63.200 0.065 0.000 0.852 428 S HN 0.299 nan 8.310 nan 0.000 0.457 429 L N 0.748 121.886 121.223 -0.140 0.000 2.083 429 L HA -0.124 4.214 4.340 -0.004 0.000 0.209 429 L C 2.474 179.165 176.870 -0.298 0.000 1.083 429 L CA 0.778 55.466 54.840 -0.254 0.000 0.752 429 L CB -0.516 41.293 42.059 -0.418 0.000 0.899 429 L HN 0.327 nan 8.230 nan 0.000 0.433 430 M N -1.126 118.231 119.600 -0.405 0.000 2.175 430 M HA -0.154 4.324 4.480 -0.004 0.000 0.264 430 M C 2.266 178.377 176.300 -0.317 0.000 1.063 430 M CA 1.726 56.789 55.300 -0.395 0.000 1.119 430 M CB -1.042 31.290 32.600 -0.446 0.000 1.377 430 M HN 0.118 nan 8.290 nan 0.000 0.415 431 F N 0.585 120.431 119.950 -0.174 0.000 2.206 431 F HA -0.130 4.395 4.527 -0.004 0.000 0.298 431 F C 2.732 178.449 175.800 -0.138 0.000 1.090 431 F CA 1.784 59.687 58.000 -0.161 0.000 1.323 431 F CB -1.198 37.665 39.000 -0.229 0.000 1.028 431 F HN 0.291 nan 8.300 nan 0.000 0.492 432 T N -2.910 111.665 114.554 0.035 0.000 3.010 432 T HA 0.051 4.398 4.350 -0.004 0.000 0.252 432 T C 1.921 176.607 174.700 -0.024 0.000 1.047 432 T CA 0.348 62.444 62.100 -0.007 0.000 1.140 432 T CB 0.025 68.871 68.868 -0.037 0.000 0.885 432 T HN -0.021 nan 8.240 nan 0.000 0.464 433 R N 0.797 121.264 120.500 -0.056 0.000 2.265 433 R HA 0.256 4.594 4.340 -0.004 0.000 0.194 433 R C 0.409 176.681 176.300 -0.047 0.000 0.931 433 R CA 0.001 56.072 56.100 -0.047 0.000 1.032 433 R CB -0.535 29.729 30.300 -0.060 0.000 0.980 433 R HN 0.461 nan 8.270 nan 0.000 0.497 434 Q N 1.579 121.340 119.800 -0.065 0.000 2.410 434 Q HA -0.142 4.196 4.340 -0.004 0.000 0.369 434 Q C -1.977 173.973 176.000 -0.082 0.000 1.342 434 Q CA 0.533 56.296 55.803 -0.065 0.000 1.133 434 Q CB -1.106 27.635 28.738 0.004 0.000 1.288 434 Q HN 0.306 nan 8.270 nan 0.000 0.320 435 P HA 0.054 nan 4.420 nan 0.000 0.273 435 P C 0.574 177.755 177.300 -0.198 0.000 1.250 435 P CA -0.292 62.743 63.100 -0.109 0.000 0.793 435 P CB 0.682 32.350 31.700 -0.053 0.000 1.011 436 D N -0.622 119.613 120.400 -0.274 0.000 2.097 436 D HA -0.011 4.627 4.640 -0.004 0.000 0.197 436 D C 0.426 176.226 176.300 -0.833 0.000 0.984 436 D CA 1.685 55.400 54.000 -0.475 0.000 0.826 436 D CB -0.092 40.505 40.800 -0.339 0.000 0.973 436 D HN 0.320 nan 8.370 nan 0.000 0.460 437 F N -0.772 119.022 119.950 -0.261 0.000 2.629 437 F HA 0.405 4.930 4.527 -0.004 0.000 0.316 437 F C -0.118 175.742 175.800 0.099 0.000 1.081 437 F CA -1.248 56.708 58.000 -0.074 0.000 0.954 437 F CB 1.557 40.548 39.000 -0.016 0.000 1.337 437 F HN -0.328 nan 8.300 nan 0.000 0.474 438 M N 2.001 121.835 119.600 0.390 0.000 2.395 438 M HA 0.701 5.179 4.480 -0.004 0.000 0.307 438 M C -1.813 174.707 176.300 0.365 0.000 1.091 438 M CA -0.548 55.008 55.300 0.427 0.000 0.919 438 M CB 2.392 35.282 32.600 0.484 0.000 1.662 438 M HN 0.460 nan 8.290 nan 0.000 0.440 439 I N 2.819 123.572 120.570 0.304 0.000 2.321 439 I HA 0.815 4.983 4.170 -0.004 0.000 0.291 439 I C 0.347 176.401 176.117 -0.106 0.000 0.998 439 I CA -0.159 61.222 61.300 0.136 0.000 1.227 439 I CB 1.528 39.601 38.000 0.122 0.000 1.368 439 I HN 1.032 nan 8.210 nan 0.000 0.466 440 G N 4.665 113.352 108.800 -0.190 0.000 2.650 440 G HA2 0.347 4.304 3.960 -0.004 0.000 0.310 440 G HA3 0.347 4.304 3.960 -0.004 0.000 0.310 440 G C -1.544 173.186 174.900 -0.284 0.000 1.270 440 G CA -0.590 44.114 45.100 -0.660 0.000 0.810 440 G HN 0.573 nan 8.290 nan 0.000 0.493 441 N N -1.486 117.096 118.700 -0.197 0.000 2.776 441 N HA 0.411 5.149 4.740 -0.004 0.000 0.319 441 N C 1.100 176.525 175.510 -0.141 0.000 1.316 441 N CA 0.151 53.108 53.050 -0.155 0.000 0.890 441 N CB 0.636 39.011 38.487 -0.187 0.000 1.165 441 N HN 0.229 nan 8.380 nan 0.000 0.596 442 S N -1.357 114.135 115.700 -0.347 0.000 2.419 442 S HA -0.082 4.386 4.470 -0.004 0.000 0.233 442 S C 1.211 175.664 174.600 -0.245 0.000 1.016 442 S CA 0.775 58.787 58.200 -0.312 0.000 0.974 442 S CB -0.744 62.226 63.200 -0.384 0.000 0.786 442 S HN 0.483 nan 8.310 nan 0.000 0.492 443 Y N 1.690 121.995 120.300 0.009 0.000 2.384 443 Y HA -0.029 4.518 4.550 -0.004 0.000 0.289 443 Y C 2.543 178.524 175.900 0.136 0.000 1.152 443 Y CA 0.245 58.424 58.100 0.132 0.000 1.258 443 Y CB -1.249 37.317 38.460 0.177 0.000 0.979 443 Y HN 0.324 nan 8.280 nan 0.000 0.549 444 G N 0.698 109.665 108.800 0.278 0.000 2.498 444 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.219 444 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.219 444 G C 1.723 176.687 174.900 0.106 0.000 1.119 444 G CA 0.950 46.206 45.100 0.260 0.000 0.766 444 G HN 0.554 nan 8.290 nan 0.000 0.552 445 K N -0.383 119.961 120.400 -0.094 0.000 2.147 445 K HA -0.054 4.264 4.320 -0.004 0.000 0.205 445 K C 1.862 178.374 176.600 -0.147 0.000 1.049 445 K CA 1.144 57.311 56.287 -0.199 0.000 0.936 445 K CB -0.482 31.789 32.500 -0.382 0.000 0.722 445 K HN 0.249 nan 8.250 nan 0.000 0.446 446 F N 1.754 121.792 119.950 0.146 0.000 2.234 446 F HA 0.048 4.573 4.527 -0.004 0.000 0.299 446 F C 2.129 178.011 175.800 0.135 0.000 1.087 446 F CA 0.506 58.595 58.000 0.147 0.000 1.340 446 F CB -0.329 38.780 39.000 0.183 0.000 1.031 446 F HN -0.078 nan 8.300 nan 0.000 0.500 447 I N -0.487 120.245 120.570 0.269 0.000 2.286 447 I HA -0.253 3.915 4.170 -0.004 0.000 0.245 447 I C 2.559 178.717 176.117 0.067 0.000 1.104 447 I CA 1.046 62.436 61.300 0.150 0.000 1.397 447 I CB -0.520 37.585 38.000 0.175 0.000 1.072 447 I HN 0.160 nan 8.210 nan 0.000 0.417 448 Q N 1.311 121.160 119.800 0.082 0.000 2.077 448 Q HA -0.281 4.056 4.340 -0.004 0.000 0.206 448 Q C 2.495 178.527 176.000 0.054 0.000 0.989 448 Q CA 1.726 57.555 55.803 0.042 0.000 0.853 448 Q CB -0.150 28.615 28.738 0.044 0.000 0.907 448 Q HN 0.268 nan 8.270 nan 0.000 0.418 449 R N 0.339 120.895 120.500 0.093 0.000 2.083 449 R HA -0.176 4.162 4.340 -0.004 0.000 0.237 449 R C 1.430 177.824 176.300 0.156 0.000 1.137 449 R CA 2.104 58.274 56.100 0.116 0.000 0.951 449 R CB -0.485 29.912 30.300 0.161 0.000 0.851 449 R HN 0.409 nan 8.270 nan 0.000 0.434 450 D N -0.272 120.252 120.400 0.207 0.000 2.123 450 D HA -0.136 4.502 4.640 -0.004 0.000 0.196 450 D C 1.901 178.433 176.300 0.387 0.000 0.992 450 D CA 2.254 56.462 54.000 0.347 0.000 0.833 450 D CB -0.479 40.541 40.800 0.367 0.000 0.954 450 D HN 0.494 nan 8.370 nan 0.000 0.455 451 T N -0.585 114.000 114.554 0.050 0.000 2.821 451 T HA -0.127 4.221 4.350 -0.004 0.000 0.267 451 T C 2.010 176.829 174.700 0.198 0.000 1.046 451 T CA 0.625 62.696 62.100 -0.049 0.000 1.139 451 T CB -0.516 68.159 68.868 -0.322 0.000 0.871 451 T HN 0.072 nan 8.240 nan 0.000 0.454 452 L N 1.738 123.046 121.223 0.141 0.000 2.191 452 L HA 0.297 4.635 4.340 -0.004 0.000 0.212 452 L C 2.662 179.638 176.870 0.177 0.000 1.103 452 L CA 1.532 56.455 54.840 0.138 0.000 0.769 452 L CB -1.073 41.031 42.059 0.075 0.000 0.908 452 L HN 0.366 nan 8.230 nan 0.000 0.438 453 A N -0.957 121.983 122.820 0.199 0.000 2.119 453 A HA -0.159 4.158 4.320 -0.004 0.000 0.217 453 A C 2.393 180.122 177.584 0.241 0.000 1.153 453 A CA 1.347 53.449 52.037 0.108 0.000 0.692 453 A CB -0.529 18.410 19.000 -0.102 0.000 0.799 453 A HN 0.510 nan 8.150 nan 0.000 0.458 454 K N -0.879 119.800 120.400 0.465 0.000 2.103 454 K HA 0.166 4.484 4.320 -0.004 0.000 0.204 454 K C 0.687 177.527 176.600 0.400 0.000 1.052 454 K CA 1.066 57.597 56.287 0.407 0.000 0.945 454 K CB -0.079 32.584 32.500 0.273 0.000 0.722 454 K HN 0.523 nan 8.250 nan 0.000 0.443 455 G N -0.530 108.550 108.800 0.467 0.000 2.358 455 G HA2 0.032 3.990 3.960 -0.004 0.000 0.301 455 G HA3 0.032 3.990 3.960 -0.004 0.000 0.301 455 G C -0.757 174.272 174.900 0.214 0.000 1.539 455 G CA -0.691 44.636 45.100 0.379 0.000 0.893 455 G HN -0.029 nan 8.290 nan 0.000 0.636 456 K N 0.106 120.546 120.400 0.066 0.000 2.152 456 K HA -0.048 4.270 4.320 -0.004 0.000 0.206 456 K C 2.694 179.219 176.600 -0.125 0.000 1.048 456 K CA 1.666 57.943 56.287 -0.017 0.000 0.933 456 K CB -0.069 32.414 32.500 -0.028 0.000 0.721 456 K HN 0.577 nan 8.250 nan 0.000 0.447 457 A N 0.274 122.916 122.820 -0.296 0.000 2.125 457 A HA -0.100 4.217 4.320 -0.004 0.000 0.219 457 A C 1.346 178.538 177.584 -0.654 0.000 1.156 457 A CA 1.157 52.862 52.037 -0.554 0.000 0.671 457 A CB -0.369 18.138 19.000 -0.821 0.000 0.794 457 A HN 0.225 nan 8.150 nan 0.000 0.459 458 F N -0.491 119.457 119.950 -0.002 0.000 2.704 458 F HA 0.246 4.771 4.527 -0.004 0.000 0.304 458 F C 0.842 176.604 175.800 -0.064 0.000 1.094 458 F CA -0.572 57.424 58.000 -0.007 0.000 1.275 458 F CB 0.037 39.085 39.000 0.080 0.000 1.073 458 F HN 0.196 nan 8.300 nan 0.000 0.586 459 E N 1.801 122.022 120.200 0.034 0.000 2.415 459 E HA 0.157 4.505 4.350 -0.004 0.000 0.263 459 E C -0.797 175.737 176.600 -0.110 0.000 0.995 459 E CA -0.042 56.345 56.400 -0.022 0.000 0.915 459 E CB 0.768 30.450 29.700 -0.029 0.000 0.951 459 E HN -0.091 nan 8.360 nan 0.000 0.449 460 V N 7.897 127.739 119.914 -0.120 0.000 2.294 460 V HA 0.255 4.373 4.120 -0.004 0.000 0.272 460 V C -2.201 173.846 176.094 -0.078 0.000 1.027 460 V CA -1.895 60.310 62.300 -0.159 0.000 0.823 460 V CB 1.000 32.739 31.823 -0.139 0.000 1.030 460 V HN 0.722 nan 8.190 nan 0.000 0.457 461 P HA 0.158 nan 4.420 nan 0.000 0.271 461 P C -0.512 176.909 177.300 0.201 0.000 1.216 461 P CA -0.345 62.800 63.100 0.073 0.000 0.776 461 P CB 0.706 32.498 31.700 0.153 0.000 0.881 462 L N 4.516 125.840 121.223 0.170 0.000 2.305 462 L HA 0.380 4.717 4.340 -0.004 0.000 0.281 462 L C -0.671 176.302 176.870 0.172 0.000 1.085 462 L CA 0.002 54.948 54.840 0.176 0.000 0.813 462 L CB 0.030 42.152 42.059 0.106 0.000 1.157 462 L HN 0.247 nan 8.230 nan 0.000 0.436 463 I N 5.489 126.167 120.570 0.179 0.000 2.339 463 I HA 0.386 4.554 4.170 -0.004 0.000 0.290 463 I C -0.008 176.154 176.117 0.076 0.000 0.994 463 I CA -0.600 60.770 61.300 0.118 0.000 1.191 463 I CB 1.029 39.105 38.000 0.126 0.000 1.343 463 I HN 0.528 nan 8.210 nan 0.000 0.458 464 R N 7.193 127.722 120.500 0.048 0.000 2.210 464 R HA 0.602 4.940 4.340 -0.004 0.000 0.338 464 R C -1.181 175.161 176.300 0.070 0.000 1.062 464 R CA -0.189 55.926 56.100 0.026 0.000 0.902 464 R CB 0.466 30.767 30.300 0.001 0.000 1.050 464 R HN 0.518 nan 8.270 nan 0.000 0.461 465 L N 2.635 123.908 121.223 0.083 0.000 2.528 465 L HA 0.608 4.946 4.340 -0.004 0.000 0.267 465 L C 0.285 177.179 176.870 0.040 0.000 0.961 465 L CA -0.479 54.466 54.840 0.175 0.000 0.866 465 L CB 2.159 44.375 42.059 0.261 0.000 1.248 465 L HN 0.906 nan 8.230 nan 0.000 0.404 466 G N 2.379 111.146 108.800 -0.054 0.000 2.288 466 G HA2 0.171 4.129 3.960 -0.004 0.000 0.227 466 G HA3 0.171 4.129 3.960 -0.004 0.000 0.227 466 G C -2.160 172.618 174.900 -0.203 0.000 1.339 466 G CA -0.419 44.479 45.100 -0.338 0.000 1.057 466 G HN 0.424 nan 8.290 nan 0.000 0.470 467 F N 1.883 121.617 119.950 -0.360 0.000 2.635 467 F HA 0.706 5.231 4.527 -0.004 0.000 0.314 467 F C -2.497 173.068 175.800 -0.392 0.000 1.119 467 F CA -1.435 56.286 58.000 -0.465 0.000 1.000 467 F CB 2.536 41.272 39.000 -0.439 0.000 1.278 467 F HN 0.511 nan 8.300 nan 0.000 0.446 468 P HA 0.455 nan 4.420 nan 0.000 0.282 468 P C -1.456 175.173 177.300 -1.118 0.000 1.259 468 P CA -0.482 61.428 63.100 -1.984 0.000 0.826 468 P CB 2.283 32.206 31.700 -2.961 0.000 1.064 469 L N 2.186 123.074 121.223 -0.558 0.000 2.366 469 L HA 0.338 4.676 4.340 -0.004 0.000 0.266 469 L C 0.185 176.914 176.870 -0.234 0.000 1.010 469 L CA -0.403 54.228 54.840 -0.349 0.000 0.879 469 L CB 0.577 42.530 42.059 -0.176 0.000 1.228 469 L HN 0.244 nan 8.230 nan 0.000 0.439 470 F N 0.541 120.337 119.950 -0.257 0.000 2.720 470 F HA 0.083 4.608 4.527 -0.004 0.000 0.301 470 F C 1.559 177.279 175.800 -0.134 0.000 1.103 470 F CA -0.349 57.517 58.000 -0.224 0.000 1.291 470 F CB 0.219 39.059 39.000 -0.268 0.000 1.086 470 F HN 0.527 nan 8.300 nan 0.000 0.592 471 D N -1.286 119.150 120.400 0.059 0.000 2.479 471 D HA 0.127 4.765 4.640 -0.004 0.000 0.218 471 D C 0.536 176.851 176.300 0.026 0.000 1.177 471 D CA 0.179 54.199 54.000 0.032 0.000 0.830 471 D CB 0.430 41.216 40.800 -0.024 0.000 1.014 471 D HN -0.079 nan 8.370 nan 0.000 0.503 472 R N -0.144 120.383 120.500 0.045 0.000 2.837 472 R HA 0.441 4.779 4.340 -0.004 0.000 0.271 472 R C -0.681 175.706 176.300 0.146 0.000 0.993 472 R CA -0.558 55.572 56.100 0.051 0.000 0.931 472 R CB 1.239 31.544 30.300 0.009 0.000 1.206 472 R HN 0.209 nan 8.270 nan 0.000 0.474 473 H N 1.159 120.157 119.070 -0.121 0.000 2.472 473 H HA 0.261 4.815 4.556 -0.003 0.000 0.338 473 H C -0.138 175.047 175.328 -0.237 0.000 1.133 473 H CA -0.577 55.292 56.048 -0.298 0.000 1.216 473 H CB 1.183 30.719 29.762 -0.376 0.000 1.497 473 H HN 0.623 nan 8.280 nan 0.000 0.500 474 H N 1.164 120.320 119.070 0.143 0.000 3.080 474 H HA -0.167 4.386 4.556 -0.004 0.000 0.254 474 H C 1.218 176.456 175.328 -0.150 0.000 1.179 474 H CA 0.649 56.670 56.048 -0.046 0.000 1.144 474 H CB -1.434 28.321 29.762 -0.011 0.000 1.261 474 H HN 0.648 nan 8.280 nan 0.000 0.333 475 L N 0.762 121.988 121.223 0.005 0.000 2.201 475 L HA -0.126 4.212 4.340 -0.004 0.000 0.212 475 L C 2.818 179.718 176.870 0.050 0.000 1.105 475 L CA 1.549 56.413 54.840 0.040 0.000 0.775 475 L CB -0.525 41.574 42.059 0.067 0.000 0.913 475 L HN 0.494 nan 8.230 nan 0.000 0.440 476 H N 0.470 119.488 119.070 -0.087 0.000 2.518 476 H HA -0.108 4.445 4.556 -0.003 0.000 0.289 476 H C 1.688 177.125 175.328 0.182 0.000 1.051 476 H CA 0.725 56.728 56.048 -0.076 0.000 1.280 476 H CB -0.357 29.231 29.762 -0.290 0.000 1.380 476 H HN 0.386 nan 8.280 nan 0.000 0.566 477 R N 0.706 120.978 120.500 -0.380 0.000 2.276 477 R HA 0.059 4.397 4.340 -0.004 0.000 0.203 477 R C 0.734 177.047 176.300 0.021 0.000 1.017 477 R CA 0.043 56.052 56.100 -0.151 0.000 1.010 477 R CB 0.199 30.383 30.300 -0.192 0.000 0.900 477 R HN 0.511 nan 8.270 nan 0.000 0.469 478 Q N 0.406 120.265 119.800 0.097 0.000 2.500 478 Q HA 0.103 4.441 4.340 -0.004 0.000 0.215 478 Q C -0.374 175.582 176.000 -0.073 0.000 1.062 478 Q CA 0.455 56.267 55.803 0.015 0.000 0.996 478 Q CB 0.903 29.623 28.738 -0.029 0.000 1.239 478 Q HN -0.066 nan 8.270 nan 0.000 0.578 479 T N 0.155 114.604 114.554 -0.175 0.000 2.829 479 T HA 0.314 4.662 4.350 -0.004 0.000 0.280 479 T C 0.402 174.913 174.700 -0.314 0.000 0.999 479 T CA -0.574 61.390 62.100 -0.226 0.000 0.983 479 T CB 1.404 70.206 68.868 -0.109 0.000 0.968 479 T HN 0.784 nan 8.240 nan 0.000 0.446 480 T N -2.173 112.151 114.554 -0.383 0.000 3.004 480 T HA 0.244 4.592 4.350 -0.004 0.000 0.266 480 T C -0.078 174.678 174.700 0.094 0.000 0.986 480 T CA -0.374 61.594 62.100 -0.221 0.000 0.902 480 T CB 0.198 68.897 68.868 -0.281 0.000 1.118 480 T HN 0.412 nan 8.240 nan 0.000 0.522 481 W N 1.580 122.778 121.300 -0.169 0.000 2.576 481 W HA 0.723 5.380 4.660 -0.004 0.000 0.360 481 W C 1.054 177.460 176.519 -0.189 0.000 1.109 481 W CA -0.247 56.994 57.345 -0.173 0.000 1.237 481 W CB 0.497 29.859 29.460 -0.164 0.000 1.369 481 W HN 0.607 nan 8.180 nan 0.000 0.609 482 G N 0.243 109.030 108.800 -0.021 0.000 2.782 482 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.228 482 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.228 482 G C -0.123 174.675 174.900 -0.171 0.000 1.372 482 G CA -0.017 44.967 45.100 -0.193 0.000 0.862 482 G HN 0.459 nan 8.290 nan 0.000 0.547 483 Y N 0.089 120.357 120.300 -0.054 0.000 2.242 483 Y HA 0.044 4.592 4.550 -0.003 0.000 0.291 483 Y C 2.791 178.667 175.900 -0.039 0.000 1.137 483 Y CA 1.830 59.895 58.100 -0.057 0.000 1.181 483 Y CB -0.438 38.001 38.460 -0.035 0.000 0.989 483 Y HN 0.805 nan 8.280 nan 0.000 0.527 484 E N -0.059 120.205 120.200 0.107 0.000 2.077 484 E HA -0.158 4.189 4.350 -0.004 0.000 0.193 484 E C 2.549 179.159 176.600 0.018 0.000 0.989 484 E CA 1.265 57.698 56.400 0.055 0.000 0.800 484 E CB -0.514 29.204 29.700 0.031 0.000 0.746 484 E HN 0.467 nan 8.360 nan 0.000 0.452 485 G N 0.348 109.145 108.800 -0.005 0.000 2.408 485 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.217 485 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.217 485 G C 1.621 176.510 174.900 -0.019 0.000 1.150 485 G CA 0.751 45.831 45.100 -0.034 0.000 0.776 485 G HN 0.407 nan 8.290 nan 0.000 0.542 486 A N 0.612 123.411 122.820 -0.035 0.000 1.930 486 A HA 0.099 4.417 4.320 -0.004 0.000 0.217 486 A C 2.423 180.074 177.584 0.113 0.000 1.175 486 A CA 1.537 53.554 52.037 -0.035 0.000 0.627 486 A CB -0.327 18.549 19.000 -0.206 0.000 0.815 486 A HN 0.377 nan 8.150 nan 0.000 0.443 487 M N -0.487 119.161 119.600 0.081 0.000 2.108 487 M HA -0.185 4.293 4.480 -0.004 0.000 0.261 487 M C 2.155 178.489 176.300 0.056 0.000 1.066 487 M CA 1.896 57.242 55.300 0.076 0.000 1.107 487 M CB -0.493 32.139 32.600 0.054 0.000 1.356 487 M HN 0.598 nan 8.290 nan 0.000 0.406 488 N N 1.192 119.910 118.700 0.030 0.000 2.084 488 N HA -0.107 4.631 4.740 -0.004 0.000 0.190 488 N C 1.344 176.867 175.510 0.023 0.000 1.030 488 N CA 1.574 54.627 53.050 0.005 0.000 0.849 488 N CB -0.230 38.233 38.487 -0.040 0.000 1.012 488 N HN 0.316 nan 8.380 nan 0.000 0.423 489 I N -0.362 120.245 120.570 0.062 0.000 2.226 489 I HA -0.232 3.936 4.170 -0.004 0.000 0.245 489 I C 2.086 178.246 176.117 0.072 0.000 1.100 489 I CA 0.683 62.038 61.300 0.092 0.000 1.374 489 I CB -0.271 37.857 38.000 0.214 0.000 1.057 489 I HN 0.017 nan 8.210 nan 0.000 0.413 490 V N 0.548 120.538 119.914 0.127 0.000 2.255 490 V HA -0.320 3.798 4.120 -0.004 0.000 0.247 490 V C 2.524 178.629 176.094 0.019 0.000 1.051 490 V CA 2.630 64.964 62.300 0.057 0.000 1.018 490 V CB -1.012 30.872 31.823 0.101 0.000 0.641 490 V HN 0.470 nan 8.190 nan 0.000 0.445 491 T N -0.531 114.037 114.554 0.024 0.000 2.720 491 T HA -0.213 4.134 4.350 -0.004 0.000 0.268 491 T C 1.939 176.626 174.700 -0.022 0.000 1.037 491 T CA 2.118 64.219 62.100 0.002 0.000 1.144 491 T CB -0.435 68.436 68.868 0.005 0.000 0.864 491 T HN 0.571 nan 8.240 nan 0.000 0.444 492 T N 2.464 117.006 114.554 -0.020 0.000 2.684 492 T HA -0.001 4.347 4.350 -0.004 0.000 0.267 492 T C 1.992 176.651 174.700 -0.069 0.000 1.036 492 T CA 1.009 63.088 62.100 -0.036 0.000 1.148 492 T CB -0.490 68.365 68.868 -0.020 0.000 0.863 492 T HN 0.254 nan 8.240 nan 0.000 0.436 493 L N 0.466 121.643 121.223 -0.076 0.000 1.994 493 L HA -0.047 4.290 4.340 -0.004 0.000 0.208 493 L C 2.741 179.545 176.870 -0.109 0.000 1.071 493 L CA 0.944 55.718 54.840 -0.109 0.000 0.745 493 L CB -0.770 41.208 42.059 -0.135 0.000 0.892 493 L HN 0.133 nan 8.230 nan 0.000 0.431 494 V N 0.441 120.319 119.914 -0.061 0.000 2.407 494 V HA -0.237 3.881 4.120 -0.004 0.000 0.248 494 V C 2.126 178.140 176.094 -0.133 0.000 1.055 494 V CA 1.954 64.224 62.300 -0.050 0.000 1.049 494 V CB -0.420 31.413 31.823 0.016 0.000 0.662 494 V HN 0.505 nan 8.190 nan 0.000 0.455 495 N N 0.379 119.008 118.700 -0.118 0.000 2.409 495 N HA 0.056 4.793 4.740 -0.004 0.000 0.179 495 N C 1.765 177.187 175.510 -0.147 0.000 1.032 495 N CA 1.289 54.258 53.050 -0.135 0.000 0.898 495 N CB -0.286 38.148 38.487 -0.090 0.000 0.971 495 N HN 0.577 nan 8.380 nan 0.000 0.441 496 A N 0.695 123.409 122.820 -0.178 0.000 1.902 496 A HA -0.072 4.246 4.320 -0.004 0.000 0.217 496 A C 2.423 179.847 177.584 -0.267 0.000 1.181 496 A CA 1.171 53.072 52.037 -0.227 0.000 0.623 496 A CB -0.758 18.020 19.000 -0.370 0.000 0.818 496 A HN 0.071 nan 8.150 nan 0.000 0.443 497 V N 0.271 119.973 119.914 -0.353 0.000 2.287 497 V HA -0.281 3.836 4.120 -0.004 0.000 0.248 497 V C 2.578 178.590 176.094 -0.138 0.000 1.053 497 V CA 2.102 64.312 62.300 -0.150 0.000 1.027 497 V CB -0.768 31.003 31.823 -0.086 0.000 0.646 497 V HN 0.573 nan 8.190 nan 0.000 0.447 498 L N -0.354 120.693 121.223 -0.294 0.000 2.093 498 L HA -0.166 4.172 4.340 -0.004 0.000 0.208 498 L C 2.592 179.343 176.870 -0.198 0.000 1.085 498 L CA 1.809 56.415 54.840 -0.389 0.000 0.755 498 L CB -0.602 41.178 42.059 -0.466 0.000 0.904 498 L HN 0.444 nan 8.230 nan 0.000 0.435 499 E N 0.861 120.992 120.200 -0.114 0.000 2.077 499 E HA -0.294 4.054 4.350 -0.004 0.000 0.193 499 E C 2.136 178.743 176.600 0.011 0.000 0.989 499 E CA 1.392 57.768 56.400 -0.041 0.000 0.800 499 E CB 0.179 29.868 29.700 -0.018 0.000 0.746 499 E HN 0.157 nan 8.360 nan 0.000 0.452 500 K N 0.636 121.075 120.400 0.066 0.000 2.057 500 K HA -0.135 4.183 4.320 -0.004 0.000 0.206 500 K C 2.075 178.701 176.600 0.044 0.000 1.050 500 K CA 0.906 57.253 56.287 0.100 0.000 0.935 500 K CB -0.514 32.133 32.500 0.246 0.000 0.715 500 K HN 0.190 nan 8.250 nan 0.000 0.439 501 L N 1.068 122.296 121.223 0.008 0.000 2.046 501 L HA -0.117 4.221 4.340 -0.004 0.000 0.208 501 L C 1.351 178.228 176.870 0.011 0.000 1.077 501 L CA 1.983 56.815 54.840 -0.015 0.000 0.747 501 L CB -0.756 41.245 42.059 -0.097 0.000 0.896 501 L HN 0.202 nan 8.230 nan 0.000 0.432 502 D N -1.075 119.330 120.400 0.008 0.000 2.104 502 D HA -0.204 4.434 4.640 -0.004 0.000 0.194 502 D C 2.407 178.816 176.300 0.183 0.000 0.994 502 D CA 1.518 55.605 54.000 0.145 0.000 0.830 502 D CB -0.191 40.657 40.800 0.079 0.000 0.959 502 D HN 0.415 nan 8.370 nan 0.000 0.452 503 S N 0.047 115.795 115.700 0.080 0.000 2.368 503 S HA -0.160 4.308 4.470 -0.004 0.000 0.225 503 S C 1.373 175.969 174.600 -0.007 0.000 1.030 503 S CA 1.332 59.555 58.200 0.037 0.000 0.999 503 S CB -0.144 63.070 63.200 0.023 0.000 0.844 503 S HN 0.089 nan 8.310 nan 0.000 0.459 504 D N 0.609 121.006 120.400 -0.006 0.000 2.219 504 D HA -0.033 4.605 4.640 -0.004 0.000 0.205 504 D C 1.766 178.027 176.300 -0.065 0.000 0.970 504 D CA 1.608 55.587 54.000 -0.036 0.000 0.851 504 D CB -0.467 40.315 40.800 -0.030 0.000 0.943 504 D HN 0.672 nan 8.370 nan 0.000 0.488 505 T N -2.108 112.423 114.554 -0.038 0.000 3.186 505 T HA 0.115 4.463 4.350 -0.004 0.000 0.257 505 T C 1.139 175.697 174.700 -0.235 0.000 1.029 505 T CA -0.082 61.963 62.100 -0.092 0.000 0.916 505 T CB -0.127 68.741 68.868 0.001 0.000 1.041 505 T HN -0.026 nan 8.240 nan 0.000 0.562 506 S N -0.159 115.341 115.700 -0.334 0.000 2.572 506 S HA 0.209 4.677 4.470 -0.004 0.000 0.228 506 S C 0.493 174.821 174.600 -0.453 0.000 0.963 506 S CA -0.684 57.091 58.200 -0.708 0.000 0.939 506 S CB -0.222 62.695 63.200 -0.472 0.000 0.804 506 S HN 0.599 nan 8.310 nan 0.000 0.480 507 Q N 1.889 121.513 119.800 -0.292 0.000 2.389 507 Q HA 0.329 4.667 4.340 -0.004 0.000 0.244 507 Q C -0.666 175.233 176.000 -0.168 0.000 1.056 507 Q CA -0.742 54.950 55.803 -0.186 0.000 0.908 507 Q CB 0.448 29.116 28.738 -0.117 0.000 1.273 507 Q HN 0.496 nan 8.270 nan 0.000 0.471 508 L N 5.202 126.329 121.223 -0.160 0.000 2.660 508 L HA 0.050 4.388 4.340 -0.004 0.000 0.272 508 L C 1.120 177.957 176.870 -0.055 0.000 1.194 508 L CA 2.258 57.031 54.840 -0.112 0.000 0.945 508 L CB 0.020 42.028 42.059 -0.086 0.000 1.212 508 L HN 0.929 nan 8.230 nan 0.000 0.490 509 G N 1.897 110.680 108.800 -0.028 0.000 2.179 509 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.260 509 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.260 509 G C 0.780 175.701 174.900 0.034 0.000 0.977 509 G CA 0.590 45.697 45.100 0.011 0.000 0.641 509 G HN 0.627 nan 8.290 nan 0.000 0.533 510 K N -1.399 119.013 120.400 0.019 0.000 2.431 510 K HA 0.341 4.658 4.320 -0.004 0.000 0.213 510 K C 2.303 178.952 176.600 0.081 0.000 1.258 510 K CA 1.531 57.848 56.287 0.051 0.000 0.845 510 K CB -0.389 32.118 32.500 0.011 0.000 1.498 510 K HN 0.921 nan 8.250 nan 0.000 0.451 511 T N 0.114 114.629 114.554 -0.066 0.000 3.044 511 T HA 0.024 4.372 4.350 -0.004 0.000 0.260 511 T C 0.862 175.278 174.700 -0.473 0.000 1.019 511 T CA 0.454 62.399 62.100 -0.257 0.000 0.921 511 T CB -0.134 68.615 68.868 -0.198 0.000 1.053 511 T HN 0.320 nan 8.240 nan 0.000 0.533 512 D N 1.308 121.558 120.400 -0.251 0.000 2.336 512 D HA -0.077 4.561 4.640 -0.004 0.000 0.229 512 D C 1.531 177.797 176.300 -0.057 0.000 1.061 512 D CA -0.224 53.671 54.000 -0.175 0.000 0.875 512 D CB -0.781 39.904 40.800 -0.192 0.000 0.904 512 D HN 0.663 nan 8.370 nan 0.000 0.525 513 Y N -0.515 119.821 120.300 0.060 0.000 2.315 513 Y HA 0.023 4.570 4.550 -0.004 0.000 0.288 513 Y C 1.798 177.754 175.900 0.093 0.000 1.154 513 Y CA 0.806 58.946 58.100 0.066 0.000 1.229 513 Y CB -0.763 37.724 38.460 0.044 0.000 0.980 513 Y HN -0.003 nan 8.280 nan 0.000 0.540 514 S N -0.490 115.062 115.700 -0.247 0.000 2.588 514 S HA 0.191 4.658 4.470 -0.004 0.000 0.245 514 S C -0.311 174.316 174.600 0.046 0.000 1.021 514 S CA -0.725 57.452 58.200 -0.039 0.000 1.006 514 S CB -1.006 62.135 63.200 -0.098 0.000 0.830 514 S HN 0.378 nan 8.310 nan 0.000 0.468 515 F N 3.211 123.098 119.950 -0.104 0.000 2.733 515 F HA 0.347 4.872 4.527 -0.004 0.000 0.344 515 F C -0.298 175.485 175.800 -0.028 0.000 1.179 515 F CA -1.717 56.239 58.000 -0.072 0.000 1.316 515 F CB -0.748 38.208 39.000 -0.072 0.000 1.577 515 F HN 0.054 nan 8.300 nan 0.000 0.591 516 D N 2.232 122.598 120.400 -0.056 0.000 2.455 516 D HA -0.055 4.583 4.640 -0.004 0.000 0.241 516 D C 1.527 177.719 176.300 -0.180 0.000 1.138 516 D CA 0.120 54.081 54.000 -0.066 0.000 0.877 516 D CB 1.025 41.835 40.800 0.016 0.000 1.187 516 D HN 0.352 nan 8.370 nan 0.000 0.451 517 L N 3.560 124.705 121.223 -0.131 0.000 2.012 517 L HA -0.099 4.239 4.340 -0.004 0.000 0.210 517 L C 0.279 177.088 176.870 -0.102 0.000 1.073 517 L CA 1.638 56.394 54.840 -0.139 0.000 0.748 517 L CB 0.192 42.206 42.059 -0.073 0.000 0.891 517 L HN 0.234 nan 8.230 nan 0.000 0.431 518 V N 1.875 121.763 119.914 -0.043 0.000 2.370 518 V HA 0.464 4.582 4.120 -0.004 0.000 0.283 518 V C 0.164 176.286 176.094 0.047 0.000 1.023 518 V CA -0.651 61.646 62.300 -0.005 0.000 0.857 518 V CB 1.171 33.002 31.823 0.014 0.000 0.985 518 V HN 0.285 nan 8.190 nan 0.000 0.443 519 R N 0.000 120.538 120.500 0.063 0.000 2.786 519 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 519 R CA 0.000 56.221 56.100 0.202 0.000 0.921 519 R CB 0.000 30.273 30.300 -0.046 0.000 0.687 519 R HN 0.000 nan 8.270 nan 0.000 0.535