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 2iu9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQSTYSLEQ LADFLKVEFQ GNGATLLSGV EEIEEAKTAH ITFLDNEKYA DATA SEQUENCE KHLKSSEAGA IIISRTQFQK YRDLNKNFLI TSESPSLVFQ KCLELFITPV DATA SEQUENCE DSGFPGIHPT AVIHPTAIIE DHVCIEPYAV VCQHAHVGSA CHIGSGSVIG DATA SEQUENCE AYSTVGEHSY IHPRVVIRER VSIGKRVIIQ PGAVIGSCGF GYVTSAFGQH DATA SEQUENCE KHLKHLGKVI IEDDVEIGAN TTIDRGRFKH SVVREGSKID NLVQIAHQVE DATA SEQUENCE VGQHSMIVAQ AGIAGSTKIG NHVIIGGQAG ITGHICIADH VIMMAQTGVT DATA SEQUENCE KSITSPGIYG GAPARPYQEI HRQVAKVRNL PRLEERIAAL EKLVQK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 2.070 117.784 115.700 0.023 0.000 2.745 2 S HA 0.435 4.905 4.470 -0.000 0.000 0.292 2 S C 0.456 175.111 174.600 0.091 0.000 1.127 2 S CA -0.523 57.717 58.200 0.066 0.000 1.007 2 S CB 1.833 65.079 63.200 0.076 0.000 1.165 2 S HN 0.876 nan 8.310 nan 0.000 0.544 3 Q N -0.230 119.666 119.800 0.160 0.000 2.062 3 Q HA 0.145 4.485 4.340 -0.000 0.000 0.196 3 Q C -0.155 175.883 176.000 0.064 0.000 0.967 3 Q CA 0.898 56.764 55.803 0.105 0.000 0.832 3 Q CB 0.097 28.901 28.738 0.110 0.000 0.899 3 Q HN 0.756 nan 8.270 nan 0.000 0.442 4 S N -0.880 114.908 115.700 0.145 0.000 2.588 4 S HA 0.482 4.952 4.470 -0.000 0.000 0.275 4 S C -1.236 173.435 174.600 0.117 0.000 1.130 4 S CA -0.776 57.420 58.200 -0.006 0.000 0.855 4 S CB 2.329 65.416 63.200 -0.188 0.000 1.116 4 S HN 0.089 nan 8.310 nan 0.000 0.472 5 T N 2.077 116.549 114.554 -0.136 0.000 2.881 5 T HA 0.657 5.007 4.350 -0.000 0.000 0.290 5 T C -1.638 172.900 174.700 -0.271 0.000 1.000 5 T CA -0.383 61.694 62.100 -0.038 0.000 0.978 5 T CB 0.579 69.423 68.868 -0.039 0.000 0.997 5 T HN 0.454 nan 8.240 nan 0.000 0.443 6 Y N 0.834 121.131 120.300 -0.005 0.000 2.536 6 Y HA 0.610 5.160 4.550 -0.000 0.000 0.347 6 Y C 0.826 176.697 175.900 -0.048 0.000 1.000 6 Y CA -1.148 56.920 58.100 -0.053 0.000 1.051 6 Y CB 1.711 40.130 38.460 -0.068 0.000 1.259 6 Y HN 0.729 nan 8.280 nan 0.000 0.468 7 S N 1.157 116.906 115.700 0.081 0.000 2.632 7 S HA 0.210 4.680 4.470 -0.000 0.000 0.271 7 S C 0.818 175.392 174.600 -0.042 0.000 1.260 7 S CA -0.679 57.520 58.200 -0.002 0.000 1.010 7 S CB 1.046 64.218 63.200 -0.046 0.000 0.965 7 S HN 0.763 nan 8.310 nan 0.000 0.534 8 L N 1.221 122.370 121.223 -0.123 0.000 2.013 8 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 8 L C 2.568 179.179 176.870 -0.431 0.000 1.073 8 L CA 2.521 57.229 54.840 -0.219 0.000 0.753 8 L CB -1.058 40.864 42.059 -0.228 0.000 0.890 8 L HN 1.036 nan 8.230 nan 0.000 0.432 9 E N -1.162 118.669 120.200 -0.615 0.000 2.051 9 E HA -0.306 4.044 4.350 -0.000 0.000 0.192 9 E C 2.244 178.713 176.600 -0.219 0.000 0.991 9 E CA 1.398 57.378 56.400 -0.700 0.000 0.799 9 E CB -0.330 29.065 29.700 -0.508 0.000 0.748 9 E HN 0.688 nan 8.360 nan 0.000 0.449 10 Q N 0.242 119.983 119.800 -0.098 0.000 2.096 10 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 10 Q C 2.353 178.408 176.000 0.092 0.000 0.982 10 Q CA 1.712 57.530 55.803 0.025 0.000 0.850 10 Q CB -0.164 28.602 28.738 0.047 0.000 0.901 10 Q HN 0.399 nan 8.270 nan 0.000 0.422 11 L N 0.450 121.706 121.223 0.054 0.000 2.093 11 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 11 L C 2.215 179.124 176.870 0.065 0.000 1.085 11 L CA 2.032 56.883 54.840 0.018 0.000 0.755 11 L CB -0.713 41.290 42.059 -0.093 0.000 0.904 11 L HN 0.230 nan 8.230 nan 0.000 0.435 12 A N -0.582 122.244 122.820 0.009 0.000 1.877 12 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 12 A C 1.990 179.631 177.584 0.096 0.000 1.186 12 A CA 1.946 54.019 52.037 0.060 0.000 0.620 12 A CB -0.881 18.163 19.000 0.074 0.000 0.822 12 A HN 0.522 nan 8.150 nan 0.000 0.443 13 D N -1.297 119.163 120.400 0.100 0.000 2.178 13 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 13 D C 1.555 177.918 176.300 0.106 0.000 0.974 13 D CA 0.988 55.050 54.000 0.103 0.000 0.841 13 D CB -0.392 40.469 40.800 0.102 0.000 0.953 13 D HN 0.527 nan 8.370 nan 0.000 0.478 14 F N 0.576 120.524 119.950 -0.005 0.000 2.234 14 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 14 F C 1.633 177.412 175.800 -0.035 0.000 1.087 14 F CA 0.785 58.775 58.000 -0.017 0.000 1.340 14 F CB 0.206 39.190 39.000 -0.026 0.000 1.031 14 F HN -0.122 nan 8.300 nan 0.000 0.500 15 L N 0.757 121.953 121.223 -0.044 0.000 2.558 15 L HA 0.044 4.384 4.340 -0.000 0.000 0.225 15 L C 0.555 177.361 176.870 -0.107 0.000 1.128 15 L CA 0.549 55.316 54.840 -0.122 0.000 0.868 15 L CB -1.098 40.959 42.059 -0.004 0.000 1.006 15 L HN 0.050 nan 8.230 nan 0.000 0.454 16 K N -0.147 120.212 120.400 -0.067 0.000 3.393 16 K HA -0.138 4.182 4.320 -0.000 0.000 0.272 16 K C -0.732 175.863 176.600 -0.009 0.000 1.004 16 K CA 0.200 56.465 56.287 -0.037 0.000 0.764 16 K CB -2.240 30.220 32.500 -0.067 0.000 1.373 16 K HN 0.078 nan 8.250 nan 0.000 0.458 17 V N 1.232 121.162 119.914 0.027 0.000 2.808 17 V HA 0.175 4.295 4.120 -0.000 0.000 0.308 17 V C 0.308 176.451 176.094 0.081 0.000 1.099 17 V CA -0.972 61.352 62.300 0.039 0.000 0.920 17 V CB 2.327 34.176 31.823 0.043 0.000 1.014 17 V HN 0.215 nan 8.190 nan 0.000 0.425 18 E N 3.760 123.984 120.200 0.039 0.000 2.404 18 E HA 0.347 4.697 4.350 -0.000 0.000 0.261 18 E C -0.720 175.929 176.600 0.081 0.000 1.074 18 E CA 0.076 56.488 56.400 0.021 0.000 0.917 18 E CB 1.190 30.842 29.700 -0.080 0.000 0.965 18 E HN 0.551 nan 8.360 nan 0.000 0.433 19 F N -0.932 118.993 119.950 -0.043 0.000 2.611 19 F HA 0.568 5.095 4.527 -0.000 0.000 0.324 19 F C -0.710 175.078 175.800 -0.020 0.000 1.061 19 F CA -1.075 56.910 58.000 -0.025 0.000 0.954 19 F CB 1.582 40.593 39.000 0.019 0.000 1.301 19 F HN 0.022 nan 8.300 nan 0.000 0.482 20 Q N 1.631 121.498 119.800 0.111 0.000 2.331 20 Q HA 0.628 4.968 4.340 -0.000 0.000 0.272 20 Q C -0.154 176.029 176.000 0.305 0.000 1.062 20 Q CA -0.274 55.582 55.803 0.089 0.000 0.806 20 Q CB 1.894 30.721 28.738 0.147 0.000 1.312 20 Q HN 1.352 nan 8.270 nan 0.000 0.431 21 G N 2.473 111.428 108.800 0.258 0.000 2.352 21 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.324 21 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.324 21 G C -0.845 174.221 174.900 0.278 0.000 1.249 21 G CA -0.927 44.315 45.100 0.237 0.000 1.053 21 G HN 0.478 nan 8.290 nan 0.000 0.492 22 N N 1.591 120.398 118.700 0.178 0.000 2.406 22 N HA 0.338 5.078 4.740 -0.000 0.000 0.265 22 N C 1.650 177.222 175.510 0.104 0.000 1.203 22 N CA 1.092 54.227 53.050 0.141 0.000 0.945 22 N CB 0.724 39.254 38.487 0.071 0.000 1.165 22 N HN 1.132 nan 8.380 nan 0.000 0.485 23 G N 2.479 111.370 108.800 0.151 0.000 2.498 23 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 23 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 23 G C 1.209 176.029 174.900 -0.133 0.000 1.119 23 G CA 0.822 45.824 45.100 -0.163 0.000 0.766 23 G HN 0.645 nan 8.290 nan 0.000 0.552 24 A N 0.047 122.850 122.820 -0.028 0.000 2.119 24 A HA 0.242 4.562 4.320 -0.000 0.000 0.216 24 A C 1.468 179.035 177.584 -0.029 0.000 1.152 24 A CA 0.725 52.747 52.037 -0.024 0.000 0.708 24 A CB -0.363 18.639 19.000 0.003 0.000 0.805 24 A HN 0.207 nan 8.150 nan 0.000 0.460 25 T N 1.851 116.387 114.554 -0.029 0.000 2.822 25 T HA 0.264 4.614 4.350 -0.000 0.000 0.288 25 T C 0.096 174.784 174.700 -0.021 0.000 0.991 25 T CA 0.359 62.445 62.100 -0.023 0.000 1.176 25 T CB -0.068 68.788 68.868 -0.020 0.000 0.951 25 T HN 0.250 nan 8.240 nan 0.000 0.526 26 L N 4.259 125.473 121.223 -0.016 0.000 2.380 26 L HA 0.457 4.797 4.340 -0.000 0.000 0.273 26 L C 0.072 176.946 176.870 0.006 0.000 1.138 26 L CA -0.349 54.489 54.840 -0.003 0.000 0.832 26 L CB 0.323 42.372 42.059 -0.016 0.000 1.124 26 L HN 0.437 nan 8.230 nan 0.000 0.454 27 L N 2.893 124.153 121.223 0.061 0.000 2.406 27 L HA 0.347 4.687 4.340 -0.000 0.000 0.272 27 L C 0.155 177.135 176.870 0.184 0.000 0.980 27 L CA -0.123 54.766 54.840 0.081 0.000 0.831 27 L CB 1.957 44.083 42.059 0.110 0.000 1.253 27 L HN 0.709 nan 8.230 nan 0.000 0.406 28 S N 0.017 115.726 115.700 0.014 0.000 2.937 28 S HA 0.676 5.146 4.470 -0.000 0.000 0.252 28 S C 0.113 174.417 174.600 -0.494 0.000 1.022 28 S CA 0.018 58.239 58.200 0.034 0.000 1.079 28 S CB 0.988 64.183 63.200 -0.008 0.000 1.035 28 S HN 0.885 nan 8.310 nan 0.000 0.594 29 G N 0.671 108.881 108.800 -0.982 0.000 2.349 29 G HA2 0.484 4.444 3.960 -0.000 0.000 0.294 29 G HA3 0.484 4.444 3.960 -0.000 0.000 0.294 29 G C -1.393 173.134 174.900 -0.622 0.000 1.380 29 G CA -0.026 44.316 45.100 -1.263 0.000 0.811 29 G HN 1.094 nan 8.290 nan 0.000 0.519 30 V N -2.599 117.112 119.914 -0.340 0.000 2.960 30 V HA 1.005 5.125 4.120 -0.000 0.000 0.315 30 V C -0.578 175.498 176.094 -0.029 0.000 1.087 30 V CA -0.907 61.359 62.300 -0.058 0.000 0.982 30 V CB 1.828 33.579 31.823 -0.120 0.000 1.039 30 V HN 1.166 nan 8.190 nan 0.000 0.437 31 E N 0.392 120.605 120.200 0.022 0.000 2.407 31 E HA 0.413 4.763 4.350 -0.000 0.000 0.279 31 E C -0.996 175.555 176.600 -0.082 0.000 1.012 31 E CA -0.582 55.722 56.400 -0.160 0.000 0.800 31 E CB 2.047 31.377 29.700 -0.618 0.000 1.276 31 E HN 0.887 nan 8.360 nan 0.000 0.452 32 E N 2.027 122.131 120.200 -0.160 0.000 2.437 32 E HA 0.056 4.406 4.350 -0.000 0.000 0.263 32 E C 0.960 177.375 176.600 -0.308 0.000 1.030 32 E CA 0.427 56.665 56.400 -0.269 0.000 0.934 32 E CB 0.583 30.149 29.700 -0.223 0.000 0.943 32 E HN 0.567 nan 8.360 nan 0.000 0.444 33 I N 2.507 122.802 120.570 -0.460 0.000 2.264 33 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 33 I C 2.006 177.959 176.117 -0.274 0.000 1.111 33 I CA 1.529 62.580 61.300 -0.416 0.000 1.382 33 I CB 0.006 37.621 38.000 -0.642 0.000 1.060 33 I HN 0.603 nan 8.210 nan 0.000 0.418 34 E N 0.348 120.392 120.200 -0.259 0.000 2.502 34 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 34 E C 1.098 177.621 176.600 -0.127 0.000 1.062 34 E CA 0.655 56.958 56.400 -0.163 0.000 0.867 34 E CB 0.038 29.642 29.700 -0.160 0.000 0.888 34 E HN 0.677 nan 8.360 nan 0.000 0.510 35 E N 0.438 120.551 120.200 -0.145 0.000 2.441 35 E HA 0.254 4.604 4.350 -0.000 0.000 0.212 35 E C 0.332 176.862 176.600 -0.118 0.000 0.840 35 E CA 0.152 56.479 56.400 -0.123 0.000 1.143 35 E CB 0.734 30.350 29.700 -0.140 0.000 1.153 35 E HN 0.232 nan 8.360 nan 0.000 0.539 36 A N 2.428 125.162 122.820 -0.142 0.000 2.584 36 A HA -0.056 4.264 4.320 -0.000 0.000 0.239 36 A C 0.251 177.883 177.584 0.081 0.000 1.043 36 A CA 0.842 52.829 52.037 -0.083 0.000 0.756 36 A CB 0.147 19.116 19.000 -0.051 0.000 0.963 36 A HN 0.016 nan 8.150 nan 0.000 0.511 37 K N 0.889 121.506 120.400 0.362 0.000 2.502 37 K HA 0.398 4.717 4.320 -0.000 0.000 0.252 37 K C 1.364 178.005 176.600 0.068 0.000 1.043 37 K CA -0.107 56.290 56.287 0.184 0.000 0.999 37 K CB 0.615 33.204 32.500 0.149 0.000 1.343 37 K HN 0.679 nan 8.250 nan 0.000 0.513 38 T N 0.571 115.112 114.554 -0.022 0.000 2.759 38 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 38 T C 1.780 176.421 174.700 -0.098 0.000 1.042 38 T CA 1.616 63.686 62.100 -0.051 0.000 1.140 38 T CB -0.250 68.588 68.868 -0.051 0.000 0.864 38 T HN 0.660 nan 8.240 nan 0.000 0.455 39 A N 0.796 123.488 122.820 -0.212 0.000 2.168 39 A HA 0.055 4.375 4.320 -0.000 0.000 0.215 39 A C 0.708 178.110 177.584 -0.305 0.000 1.152 39 A CA 0.528 52.395 52.037 -0.284 0.000 0.716 39 A CB -0.572 18.198 19.000 -0.383 0.000 0.794 39 A HN 0.646 nan 8.150 nan 0.000 0.465 40 H N -1.485 117.537 119.070 -0.080 0.000 2.482 40 H HA 0.592 5.148 4.556 -0.000 0.000 0.344 40 H C -0.499 174.799 175.328 -0.050 0.000 1.151 40 H CA -0.498 55.492 56.048 -0.096 0.000 1.300 40 H CB 1.176 30.893 29.762 -0.075 0.000 1.494 40 H HN 0.232 nan 8.280 nan 0.000 0.542 41 I N 1.178 121.816 120.570 0.115 0.000 2.437 41 I HA 0.322 4.492 4.170 -0.000 0.000 0.298 41 I C 0.409 176.676 176.117 0.249 0.000 0.984 41 I CA -0.140 61.242 61.300 0.137 0.000 1.214 41 I CB 1.874 39.941 38.000 0.113 0.000 1.365 41 I HN 0.522 nan 8.210 nan 0.000 0.469 42 T N 4.946 119.655 114.554 0.259 0.000 2.778 42 T HA 0.736 5.086 4.350 -0.000 0.000 0.293 42 T C -1.675 173.213 174.700 0.314 0.000 1.144 42 T CA -0.513 61.747 62.100 0.267 0.000 1.010 42 T CB 1.373 70.235 68.868 -0.010 0.000 1.325 42 T HN 0.392 nan 8.240 nan 0.000 0.515 43 F N 1.368 121.285 119.950 -0.054 0.000 2.578 43 F HA 0.807 5.334 4.527 -0.000 0.000 0.311 43 F C -1.537 174.195 175.800 -0.114 0.000 1.094 43 F CA -1.485 56.492 58.000 -0.039 0.000 0.923 43 F CB 1.010 39.989 39.000 -0.034 0.000 1.230 43 F HN 0.447 nan 8.300 nan 0.000 0.450 44 L N 3.130 124.375 121.223 0.038 0.000 2.281 44 L HA 0.458 4.798 4.340 -0.000 0.000 0.285 44 L C -0.825 176.159 176.870 0.190 0.000 1.074 44 L CA 0.359 55.199 54.840 0.000 0.000 0.817 44 L CB 0.668 42.792 42.059 0.109 0.000 1.168 44 L HN 0.772 nan 8.230 nan 0.000 0.434 45 D N 3.304 123.811 120.400 0.178 0.000 2.736 45 D HA 0.189 4.829 4.640 -0.000 0.000 0.293 45 D C 1.150 177.611 176.300 0.268 0.000 1.241 45 D CA 0.723 54.913 54.000 0.317 0.000 0.965 45 D CB 0.050 41.105 40.800 0.425 0.000 0.992 45 D HN 0.773 nan 8.370 nan 0.000 0.510 46 N N 0.295 119.127 118.700 0.220 0.000 2.844 46 N HA -0.442 4.298 4.740 -0.000 0.000 0.230 46 N C 0.934 176.499 175.510 0.092 0.000 0.821 46 N CA 2.166 55.306 53.050 0.150 0.000 1.228 46 N CB -0.700 37.856 38.487 0.114 0.000 0.992 46 N HN 0.478 nan 8.380 nan 0.000 0.622 47 E N 0.728 120.972 120.200 0.074 0.000 1.994 47 E HA -0.024 4.326 4.350 -0.000 0.000 0.197 47 E C 0.706 177.183 176.600 -0.206 0.000 0.982 47 E CA 1.237 57.601 56.400 -0.060 0.000 0.855 47 E CB 0.152 29.810 29.700 -0.069 0.000 0.806 47 E HN 0.582 nan 8.360 nan 0.000 0.495 48 K N -1.568 118.470 120.400 -0.604 0.000 2.522 48 K HA 0.210 4.530 4.320 -0.000 0.000 0.258 48 K C -0.130 176.200 176.600 -0.449 0.000 0.981 48 K CA 0.027 55.917 56.287 -0.661 0.000 1.491 48 K CB 0.067 32.042 32.500 -0.876 0.000 2.722 48 K HN 0.305 nan 8.250 nan 0.000 0.934 49 Y N -1.067 119.290 120.300 0.094 0.000 4.569 49 Y HA -0.270 4.280 4.550 -0.000 0.000 0.237 49 Y C 1.067 176.872 175.900 -0.159 0.000 1.090 49 Y CA -0.066 58.063 58.100 0.048 0.000 2.052 49 Y CB -2.554 35.917 38.460 0.019 0.000 1.621 49 Y HN 0.579 nan 8.280 nan 0.000 0.682 50 A N 0.306 123.057 122.820 -0.114 0.000 1.865 50 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 50 A C 2.139 179.630 177.584 -0.154 0.000 1.191 50 A CA 2.194 54.192 52.037 -0.064 0.000 0.623 50 A CB -0.353 18.641 19.000 -0.011 0.000 0.826 50 A HN 0.560 nan 8.150 nan 0.000 0.444 51 K N -1.588 118.606 120.400 -0.344 0.000 2.314 51 K HA -0.010 4.310 4.320 -0.000 0.000 0.198 51 K C 1.249 177.730 176.600 -0.198 0.000 1.045 51 K CA 0.597 56.720 56.287 -0.273 0.000 0.988 51 K CB 0.025 32.346 32.500 -0.298 0.000 0.783 51 K HN 0.644 nan 8.250 nan 0.000 0.484 52 H N -0.314 118.772 119.070 0.027 0.000 2.539 52 H HA -0.004 4.552 4.556 -0.000 0.000 0.267 52 H C 1.525 176.839 175.328 -0.025 0.000 0.982 52 H CA 0.338 56.402 56.048 0.026 0.000 1.146 52 H CB 0.266 30.092 29.762 0.106 0.000 1.382 52 H HN 0.123 nan 8.280 nan 0.000 0.577 53 L N 0.606 121.819 121.223 -0.018 0.000 2.316 53 L HA 0.105 4.445 4.340 -0.000 0.000 0.207 53 L C 2.323 179.151 176.870 -0.071 0.000 1.070 53 L CA 1.045 55.830 54.840 -0.090 0.000 0.820 53 L CB -0.005 41.903 42.059 -0.251 0.000 0.992 53 L HN -0.151 nan 8.230 nan 0.000 0.466 54 K N 0.491 120.854 120.400 -0.062 0.000 2.020 54 K HA -0.101 4.219 4.320 -0.000 0.000 0.212 54 K C 1.058 177.656 176.600 -0.003 0.000 1.050 54 K CA 1.722 58.000 56.287 -0.014 0.000 0.929 54 K CB -0.354 32.147 32.500 0.001 0.000 0.714 54 K HN 0.497 nan 8.250 nan 0.000 0.443 55 S N -0.194 115.510 115.700 0.007 0.000 3.266 55 S HA 0.274 4.744 4.470 -0.000 0.000 0.209 55 S C -0.363 174.238 174.600 0.002 0.000 1.409 55 S CA -0.731 57.476 58.200 0.013 0.000 1.179 55 S CB 0.504 63.722 63.200 0.031 0.000 1.218 55 S HN 0.131 nan 8.310 nan 0.000 0.514 56 S N 0.866 116.553 115.700 -0.022 0.000 2.552 56 S HA 0.353 4.823 4.470 -0.000 0.000 0.314 56 S C 0.157 174.729 174.600 -0.046 0.000 1.099 56 S CA -0.625 57.550 58.200 -0.042 0.000 1.070 56 S CB 1.156 64.315 63.200 -0.069 0.000 0.998 56 S HN 0.592 nan 8.310 nan 0.000 0.474 57 E N 2.850 123.030 120.200 -0.033 0.000 2.368 57 E HA 0.269 4.619 4.350 -0.000 0.000 0.188 57 E C 0.608 177.194 176.600 -0.022 0.000 1.061 57 E CA -0.315 56.070 56.400 -0.026 0.000 0.933 57 E CB 0.472 30.165 29.700 -0.012 0.000 1.091 57 E HN 0.704 nan 8.360 nan 0.000 0.458 58 A N 0.178 122.977 122.820 -0.034 0.000 2.466 58 A HA 0.299 4.619 4.320 -0.000 0.000 0.238 58 A C 1.371 178.933 177.584 -0.036 0.000 1.074 58 A CA 0.407 52.434 52.037 -0.017 0.000 0.774 58 A CB 0.423 19.404 19.000 -0.032 0.000 1.015 58 A HN 0.351 nan 8.150 nan 0.000 0.498 59 G N -0.525 108.265 108.800 -0.016 0.000 2.939 59 G HA2 0.489 4.449 3.960 -0.000 0.000 0.210 59 G HA3 0.489 4.449 3.960 -0.000 0.000 0.210 59 G C 0.308 175.192 174.900 -0.026 0.000 1.160 59 G CA 0.971 46.054 45.100 -0.028 0.000 0.770 59 G HN 1.739 nan 8.290 nan 0.000 0.543 60 A N -0.020 122.791 122.820 -0.015 0.000 2.532 60 A HA 0.650 4.970 4.320 -0.000 0.000 0.296 60 A C -1.496 176.104 177.584 0.027 0.000 1.058 60 A CA -0.529 51.510 52.037 0.003 0.000 0.729 60 A CB 0.828 19.854 19.000 0.043 0.000 1.285 60 A HN 0.144 nan 8.150 nan 0.000 0.396 61 I N 3.110 123.690 120.570 0.017 0.000 2.439 61 I HA 0.334 4.504 4.170 -0.000 0.000 0.285 61 I C -0.667 175.609 176.117 0.265 0.000 1.021 61 I CA -0.448 60.913 61.300 0.101 0.000 1.091 61 I CB 1.782 39.778 38.000 -0.008 0.000 1.242 61 I HN 0.552 nan 8.210 nan 0.000 0.439 62 I N 7.125 127.866 120.570 0.285 0.000 2.421 62 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 62 I C -0.116 176.182 176.117 0.303 0.000 1.089 62 I CA 0.310 61.783 61.300 0.288 0.000 1.354 62 I CB 0.447 38.624 38.000 0.295 0.000 1.413 62 I HN 0.479 nan 8.210 nan 0.000 0.513 63 I N 5.287 126.018 120.570 0.268 0.000 2.608 63 I HA 0.317 4.487 4.170 -0.000 0.000 0.295 63 I C 0.334 176.543 176.117 0.152 0.000 1.049 63 I CA -0.358 61.085 61.300 0.238 0.000 1.063 63 I CB 2.038 40.200 38.000 0.270 0.000 1.248 63 I HN 0.578 nan 8.210 nan 0.000 0.424 64 S N 5.801 121.591 115.700 0.150 0.000 2.579 64 S HA 0.222 4.692 4.470 -0.000 0.000 0.275 64 S C 1.340 176.009 174.600 0.116 0.000 1.345 64 S CA -0.129 58.138 58.200 0.111 0.000 1.031 64 S CB 0.901 64.165 63.200 0.106 0.000 0.892 64 S HN 0.741 nan 8.310 nan 0.000 0.529 65 R N 1.667 122.221 120.500 0.089 0.000 2.073 65 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 65 R C 2.195 178.564 176.300 0.115 0.000 1.134 65 R CA 1.956 58.126 56.100 0.116 0.000 0.952 65 R CB -1.494 28.850 30.300 0.073 0.000 0.850 65 R HN 0.773 nan 8.270 nan 0.000 0.433 66 T N 1.279 115.874 114.554 0.069 0.000 2.849 66 T HA -0.160 4.190 4.350 -0.000 0.000 0.270 66 T C 1.741 176.455 174.700 0.023 0.000 1.066 66 T CA 1.268 63.388 62.100 0.034 0.000 1.130 66 T CB -0.065 68.818 68.868 0.025 0.000 0.864 66 T HN 0.384 nan 8.240 nan 0.000 0.481 67 Q N -0.970 118.875 119.800 0.075 0.000 2.391 67 Q HA 0.271 4.611 4.340 -0.000 0.000 0.211 67 Q C 1.738 177.806 176.000 0.113 0.000 0.908 67 Q CA -0.002 55.861 55.803 0.099 0.000 0.920 67 Q CB -0.002 28.851 28.738 0.192 0.000 1.056 67 Q HN 0.607 nan 8.270 nan 0.000 0.523 68 F N 1.824 121.732 119.950 -0.070 0.000 2.146 68 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 68 F C 2.075 177.772 175.800 -0.171 0.000 1.096 68 F CA 1.420 59.293 58.000 -0.212 0.000 1.275 68 F CB 0.223 39.078 39.000 -0.242 0.000 1.008 68 F HN -0.020 nan 8.300 nan 0.000 0.480 69 Q N 0.494 120.120 119.800 -0.290 0.000 2.152 69 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 69 Q C 2.039 177.816 176.000 -0.372 0.000 0.985 69 Q CA 2.211 57.800 55.803 -0.356 0.000 0.863 69 Q CB -0.175 28.475 28.738 -0.147 0.000 0.904 69 Q HN 0.455 nan 8.270 nan 0.000 0.422 70 K N -0.657 119.536 120.400 -0.345 0.000 2.155 70 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 70 K C 0.601 176.851 176.600 -0.582 0.000 1.052 70 K CA 0.941 56.945 56.287 -0.472 0.000 0.948 70 K CB 0.226 32.384 32.500 -0.570 0.000 0.728 70 K HN 0.248 nan 8.250 nan 0.000 0.448 71 Y N -0.167 119.987 120.300 -0.244 0.000 2.708 71 Y HA 0.238 4.788 4.550 -0.000 0.000 0.287 71 Y C 1.542 177.260 175.900 -0.304 0.000 1.145 71 Y CA -0.553 57.438 58.100 -0.183 0.000 1.249 71 Y CB 0.333 38.760 38.460 -0.055 0.000 1.152 71 Y HN -0.080 nan 8.280 nan 0.000 0.532 72 R N 1.286 121.533 120.500 -0.421 0.000 2.117 72 R HA -0.193 4.147 4.340 -0.000 0.000 0.243 72 R C 1.534 177.741 176.300 -0.156 0.000 1.143 72 R CA 2.158 57.912 56.100 -0.576 0.000 0.968 72 R CB -0.085 29.882 30.300 -0.554 0.000 0.863 72 R HN 0.500 nan 8.270 nan 0.000 0.444 73 D N -0.199 120.168 120.400 -0.056 0.000 2.363 73 D HA -0.079 4.561 4.640 -0.000 0.000 0.220 73 D C 0.426 176.789 176.300 0.105 0.000 0.994 73 D CA 0.260 54.275 54.000 0.025 0.000 0.890 73 D CB -0.113 40.691 40.800 0.005 0.000 0.906 73 D HN 0.226 nan 8.370 nan 0.000 0.530 74 L N 1.021 122.357 121.223 0.188 0.000 2.397 74 L HA 0.134 4.474 4.340 -0.000 0.000 0.271 74 L C 0.875 177.889 176.870 0.239 0.000 1.148 74 L CA -0.438 54.541 54.840 0.231 0.000 0.825 74 L CB 0.504 42.751 42.059 0.313 0.000 1.117 74 L HN -0.162 nan 8.230 nan 0.000 0.456 75 N N 3.269 122.050 118.700 0.136 0.000 2.895 75 N HA 0.128 4.868 4.740 -0.000 0.000 0.277 75 N C -0.747 174.776 175.510 0.023 0.000 1.185 75 N CA 0.195 53.300 53.050 0.092 0.000 1.106 75 N CB 0.116 38.638 38.487 0.059 0.000 1.422 75 N HN 0.470 nan 8.380 nan 0.000 0.521 76 K N 0.483 120.870 120.400 -0.021 0.000 2.477 76 K HA 0.366 4.686 4.320 -0.000 0.000 0.255 76 K C -0.903 175.496 176.600 -0.336 0.000 0.952 76 K CA -0.763 55.349 56.287 -0.292 0.000 0.826 76 K CB 1.206 33.323 32.500 -0.637 0.000 1.331 76 K HN 0.064 nan 8.250 nan 0.000 0.437 77 N N 1.700 120.228 118.700 -0.288 0.000 2.420 77 N HA 0.237 4.977 4.740 -0.000 0.000 0.262 77 N C -1.153 174.224 175.510 -0.222 0.000 1.144 77 N CA 0.177 53.149 53.050 -0.130 0.000 0.952 77 N CB 0.006 38.466 38.487 -0.044 0.000 1.081 77 N HN 0.315 nan 8.380 nan 0.000 0.480 78 F N 1.443 121.474 119.950 0.136 0.000 2.469 78 F HA 0.442 4.969 4.527 -0.000 0.000 0.332 78 F C 0.227 176.068 175.800 0.068 0.000 1.103 78 F CA -1.001 57.054 58.000 0.092 0.000 0.979 78 F CB 1.456 40.495 39.000 0.064 0.000 1.137 78 F HN 0.080 nan 8.300 nan 0.000 0.463 79 L N 5.513 126.905 121.223 0.282 0.000 2.301 79 L HA 0.463 4.802 4.340 -0.000 0.000 0.278 79 L C -0.757 176.178 176.870 0.109 0.000 1.022 79 L CA -0.345 54.601 54.840 0.178 0.000 0.854 79 L CB 0.786 42.937 42.059 0.153 0.000 1.226 79 L HN 0.491 nan 8.230 nan 0.000 0.429 80 I N 2.271 122.833 120.570 -0.013 0.000 2.312 80 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 80 I C 0.585 176.684 176.117 -0.030 0.000 1.031 80 I CA 0.172 61.411 61.300 -0.100 0.000 1.293 80 I CB 1.425 39.202 38.000 -0.372 0.000 1.403 80 I HN 0.466 nan 8.210 nan 0.000 0.484 81 T N 2.631 117.192 114.554 0.012 0.000 2.912 81 T HA 0.285 4.635 4.350 -0.000 0.000 0.288 81 T C 0.961 175.672 174.700 0.018 0.000 1.030 81 T CA -0.359 61.752 62.100 0.018 0.000 1.020 81 T CB 1.533 70.420 68.868 0.031 0.000 1.056 81 T HN 0.664 nan 8.240 nan 0.000 0.480 82 S N 2.115 117.821 115.700 0.009 0.000 2.503 82 S HA 0.241 4.711 4.470 -0.000 0.000 0.217 82 S C 0.643 175.249 174.600 0.010 0.000 0.999 82 S CA -0.146 58.061 58.200 0.011 0.000 0.914 82 S CB -0.185 63.018 63.200 0.004 0.000 0.782 82 S HN 0.776 nan 8.310 nan 0.000 0.520 83 E N 1.652 121.855 120.200 0.006 0.000 3.218 83 E HA 0.365 4.715 4.350 -0.000 0.000 0.265 83 E C -0.427 176.179 176.600 0.010 0.000 1.393 83 E CA -0.433 55.967 56.400 0.001 0.000 1.160 83 E CB 0.401 30.095 29.700 -0.011 0.000 1.272 83 E HN 0.216 nan 8.360 nan 0.000 0.720 84 S N 1.967 117.666 115.700 -0.001 0.000 2.528 84 S HA 0.045 4.515 4.470 -0.000 0.000 0.277 84 S C -1.911 172.684 174.600 -0.009 0.000 1.297 84 S CA -1.134 57.066 58.200 0.001 0.000 1.052 84 S CB 0.877 64.066 63.200 -0.018 0.000 0.917 84 S HN 0.328 nan 8.310 nan 0.000 0.492 85 P HA -0.119 nan 4.420 nan 0.000 0.216 85 P C 1.681 178.861 177.300 -0.200 0.000 1.153 85 P CA 0.914 64.041 63.100 0.046 0.000 0.858 85 P CB 0.101 31.929 31.700 0.214 0.000 0.789 86 S N -1.283 114.172 115.700 -0.408 0.000 2.382 86 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 86 S C 1.786 176.170 174.600 -0.359 0.000 1.027 86 S CA 0.789 58.464 58.200 -0.875 0.000 0.991 86 S CB -1.009 61.865 63.200 -0.543 0.000 0.823 86 S HN -0.005 nan 8.310 nan 0.000 0.469 87 L N 1.012 122.133 121.223 -0.170 0.000 2.056 87 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 87 L C 2.214 179.051 176.870 -0.055 0.000 1.078 87 L CA 1.171 55.962 54.840 -0.082 0.000 0.749 87 L CB -0.292 41.734 42.059 -0.055 0.000 0.901 87 L HN 0.173 nan 8.230 nan 0.000 0.433 88 V N -0.443 119.444 119.914 -0.044 0.000 2.261 88 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 88 V C 2.244 178.342 176.094 0.007 0.000 1.047 88 V CA 2.213 64.506 62.300 -0.012 0.000 1.015 88 V CB -0.802 31.032 31.823 0.018 0.000 0.642 88 V HN 0.549 nan 8.190 nan 0.000 0.446 89 F N 1.010 120.859 119.950 -0.167 0.000 2.147 89 F HA -0.347 4.180 4.527 -0.000 0.000 0.301 89 F C 2.513 178.263 175.800 -0.083 0.000 1.084 89 F CA 2.436 60.352 58.000 -0.139 0.000 1.268 89 F CB -0.268 38.497 39.000 -0.392 0.000 1.009 89 F HN 0.164 nan 8.300 nan 0.000 0.486 90 Q N 0.948 120.743 119.800 -0.010 0.000 2.061 90 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 90 Q C 2.125 178.061 176.000 -0.106 0.000 0.984 90 Q CA 2.242 58.014 55.803 -0.051 0.000 0.846 90 Q CB -0.281 28.454 28.738 -0.005 0.000 0.902 90 Q HN 0.460 nan 8.270 nan 0.000 0.421 91 K N -0.800 119.553 120.400 -0.078 0.000 2.044 91 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 91 K C 2.330 178.878 176.600 -0.086 0.000 1.049 91 K CA 1.521 57.774 56.287 -0.055 0.000 0.927 91 K CB -0.513 31.966 32.500 -0.035 0.000 0.713 91 K HN 0.285 nan 8.250 nan 0.000 0.443 92 C N 0.799 120.016 119.300 -0.137 0.000 2.393 92 C HA -0.142 4.318 4.460 -0.000 0.000 0.276 92 C C 2.616 177.525 174.990 -0.135 0.000 1.215 92 C CA 0.599 59.517 59.018 -0.167 0.000 1.743 92 C CB -0.838 26.799 27.740 -0.170 0.000 2.044 92 C HN 0.496 nan 8.230 nan 0.000 0.464 93 L N 1.541 122.594 121.223 -0.283 0.000 2.043 93 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 93 L C 2.238 179.095 176.870 -0.021 0.000 1.075 93 L CA 1.998 56.743 54.840 -0.159 0.000 0.752 93 L CB -0.948 40.940 42.059 -0.286 0.000 0.891 93 L HN 0.403 nan 8.230 nan 0.000 0.432 94 E N -0.645 119.510 120.200 -0.074 0.000 2.409 94 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 94 E C 2.071 178.610 176.600 -0.101 0.000 1.024 94 E CA 0.694 57.061 56.400 -0.054 0.000 0.861 94 E CB -0.164 29.513 29.700 -0.040 0.000 0.788 94 E HN 0.579 nan 8.360 nan 0.000 0.521 95 L N -0.732 120.352 121.223 -0.231 0.000 2.418 95 L HA 0.016 4.356 4.340 -0.000 0.000 0.218 95 L C 1.390 177.931 176.870 -0.548 0.000 1.125 95 L CA 0.571 55.145 54.840 -0.444 0.000 0.835 95 L CB -0.001 41.608 42.059 -0.750 0.000 0.953 95 L HN 0.136 nan 8.230 nan 0.000 0.454 96 F N -0.757 119.174 119.950 -0.032 0.000 2.602 96 F HA 0.255 4.782 4.527 -0.000 0.000 0.284 96 F C 1.002 176.796 175.800 -0.010 0.000 1.111 96 F CA -0.046 57.949 58.000 -0.009 0.000 1.405 96 F CB 0.632 39.624 39.000 -0.015 0.000 1.121 96 F HN -0.218 nan 8.300 nan 0.000 0.603 97 I N 1.628 122.280 120.570 0.136 0.000 2.405 97 I HA 0.185 4.355 4.170 -0.000 0.000 0.280 97 I C -0.231 175.901 176.117 0.025 0.000 1.027 97 I CA -0.673 60.669 61.300 0.070 0.000 1.161 97 I CB 1.059 39.098 38.000 0.065 0.000 1.300 97 I HN -0.033 nan 8.210 nan 0.000 0.463 98 T N 3.391 117.950 114.554 0.009 0.000 2.814 98 T HA 0.399 4.749 4.350 -0.000 0.000 0.297 98 T C -2.260 172.443 174.700 0.005 0.000 0.956 98 T CA -1.511 60.586 62.100 -0.004 0.000 1.123 98 T CB 0.462 69.323 68.868 -0.011 0.000 0.902 98 T HN 0.182 nan 8.240 nan 0.000 0.528 99 P HA 0.344 nan 4.420 nan 0.000 0.268 99 P C -0.548 176.760 177.300 0.013 0.000 1.205 99 P CA -0.596 62.506 63.100 0.004 0.000 0.771 99 P CB 0.521 32.216 31.700 -0.008 0.000 0.858 100 V N -0.255 119.671 119.914 0.021 0.000 2.604 100 V HA 0.592 4.712 4.120 -0.000 0.000 0.305 100 V C -0.263 175.864 176.094 0.054 0.000 1.043 100 V CA -0.979 61.341 62.300 0.033 0.000 0.888 100 V CB 2.082 33.923 31.823 0.030 0.000 0.995 100 V HN 0.594 nan 8.190 nan 0.000 0.429 101 D N 2.580 123.020 120.400 0.067 0.000 2.437 101 D HA 0.205 4.845 4.640 -0.000 0.000 0.259 101 D C 1.235 177.604 176.300 0.114 0.000 1.118 101 D CA 0.149 54.216 54.000 0.111 0.000 1.017 101 D CB 1.917 42.795 40.800 0.130 0.000 1.120 101 D HN 0.714 nan 8.370 nan 0.000 0.541 102 S N -1.180 114.629 115.700 0.182 0.000 2.493 102 S HA 0.051 4.521 4.470 -0.000 0.000 0.243 102 S C 1.771 176.397 174.600 0.043 0.000 0.991 102 S CA 0.766 59.088 58.200 0.203 0.000 0.957 102 S CB -0.854 62.578 63.200 0.386 0.000 0.756 102 S HN 1.237 nan 8.310 nan 0.000 0.521 103 G N 0.019 108.813 108.800 -0.008 0.000 2.141 103 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.242 103 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.242 103 G C -0.179 174.522 174.900 -0.333 0.000 0.982 103 G CA 0.053 45.043 45.100 -0.184 0.000 0.662 103 G HN 0.549 nan 8.290 nan 0.000 0.527 104 F N 2.520 122.502 119.950 0.054 0.000 2.293 104 F HA 0.459 4.986 4.527 -0.000 0.000 0.370 104 F C -1.149 174.682 175.800 0.051 0.000 1.090 104 F CA -1.996 56.039 58.000 0.058 0.000 1.133 104 F CB 1.598 40.616 39.000 0.030 0.000 1.360 104 F HN -0.050 nan 8.300 nan 0.000 0.489 105 P HA 0.486 nan 4.420 nan 0.000 0.278 105 P C 0.510 177.863 177.300 0.089 0.000 1.266 105 P CA 0.039 63.204 63.100 0.109 0.000 0.807 105 P CB 1.169 32.907 31.700 0.064 0.000 1.094 106 G N 0.369 109.197 108.800 0.046 0.000 2.575 106 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.267 106 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.267 106 G C -0.571 174.321 174.900 -0.014 0.000 1.264 106 G CA -0.097 45.007 45.100 0.007 0.000 0.935 106 G HN 0.606 nan 8.290 nan 0.000 0.568 107 I N 1.252 121.801 120.570 -0.035 0.000 2.306 107 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 107 I C 0.923 177.020 176.117 -0.033 0.000 1.036 107 I CA -0.642 60.629 61.300 -0.048 0.000 1.221 107 I CB 1.188 39.147 38.000 -0.068 0.000 1.385 107 I HN 0.539 nan 8.210 nan 0.000 0.472 108 H N 8.229 127.232 119.070 -0.112 0.000 2.972 108 H HA 0.034 4.590 4.556 -0.000 0.000 0.343 108 H C -1.628 173.619 175.328 -0.135 0.000 1.054 108 H CA -0.646 55.325 56.048 -0.129 0.000 1.412 108 H CB 1.476 31.099 29.762 -0.232 0.000 1.385 108 H HN 0.376 nan 8.280 nan 0.000 0.600 109 P HA -0.135 nan 4.420 nan 0.000 0.216 109 P C 1.166 178.424 177.300 -0.071 0.000 1.150 109 P CA 1.957 64.933 63.100 -0.207 0.000 0.837 109 P CB -0.059 31.482 31.700 -0.266 0.000 0.786 110 T N -3.445 111.135 114.554 0.045 0.000 3.400 110 T HA 0.297 4.647 4.350 -0.000 0.000 0.254 110 T C 0.703 175.366 174.700 -0.063 0.000 1.153 110 T CA -0.206 61.870 62.100 -0.041 0.000 1.012 110 T CB -0.961 67.670 68.868 -0.394 0.000 0.994 110 T HN 0.030 nan 8.240 nan 0.000 0.555 111 A N 1.169 123.968 122.820 -0.036 0.000 2.276 111 A HA 0.626 4.946 4.320 -0.000 0.000 0.300 111 A C 0.037 177.610 177.584 -0.017 0.000 1.235 111 A CA -0.643 51.371 52.037 -0.039 0.000 0.867 111 A CB 0.673 19.638 19.000 -0.058 0.000 1.137 111 A HN 0.361 nan 8.150 nan 0.000 0.527 112 V N 4.925 124.841 119.914 0.003 0.000 2.408 112 V HA 0.251 4.371 4.120 -0.000 0.000 0.267 112 V C -0.088 176.004 176.094 -0.004 0.000 1.047 112 V CA 0.304 62.604 62.300 0.001 0.000 0.937 112 V CB 0.264 32.097 31.823 0.016 0.000 0.999 112 V HN 0.678 nan 8.190 nan 0.000 0.472 113 I N 4.634 125.195 120.570 -0.014 0.000 2.418 113 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 113 I C 0.134 176.257 176.117 0.009 0.000 1.008 113 I CA -0.738 60.561 61.300 -0.001 0.000 1.104 113 I CB 1.391 39.379 38.000 -0.020 0.000 1.264 113 I HN 0.549 nan 8.210 nan 0.000 0.438 114 H N 8.793 127.837 119.070 -0.044 0.000 3.004 114 H HA 0.073 4.629 4.556 -0.000 0.000 0.316 114 H C -1.572 173.714 175.328 -0.071 0.000 1.014 114 H CA -1.192 54.826 56.048 -0.050 0.000 1.454 114 H CB 1.423 31.153 29.762 -0.052 0.000 1.472 114 H HN 0.383 nan 8.280 nan 0.000 0.571 115 P HA -0.205 nan 4.420 nan 0.000 0.218 115 P C 1.270 178.609 177.300 0.066 0.000 1.150 115 P CA 2.221 65.336 63.100 0.026 0.000 0.841 115 P CB -0.004 31.675 31.700 -0.035 0.000 0.784 116 T N -3.269 111.394 114.554 0.182 0.000 3.014 116 T HA 0.246 4.596 4.350 -0.000 0.000 0.263 116 T C 1.127 175.652 174.700 -0.292 0.000 1.078 116 T CA 0.329 62.313 62.100 -0.194 0.000 1.135 116 T CB -0.734 67.828 68.868 -0.510 0.000 0.895 116 T HN 0.128 nan 8.240 nan 0.000 0.480 117 A N 1.396 124.127 122.820 -0.149 0.000 2.462 117 A HA 0.559 4.878 4.320 -0.000 0.000 0.243 117 A C 0.034 177.586 177.584 -0.054 0.000 1.076 117 A CA -0.432 51.538 52.037 -0.112 0.000 0.773 117 A CB -0.352 18.621 19.000 -0.044 0.000 1.010 117 A HN 0.583 nan 8.150 nan 0.000 0.493 118 I N 3.212 123.785 120.570 0.005 0.000 2.321 118 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 118 I C -0.576 175.577 176.117 0.059 0.000 0.998 118 I CA -0.305 61.039 61.300 0.074 0.000 1.227 118 I CB 1.204 39.313 38.000 0.182 0.000 1.368 118 I HN 0.371 nan 8.210 nan 0.000 0.466 119 I N 6.042 126.610 120.570 -0.003 0.000 2.362 119 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 119 I C 0.499 176.583 176.117 -0.054 0.000 0.994 119 I CA -0.654 60.612 61.300 -0.057 0.000 1.158 119 I CB 1.127 39.091 38.000 -0.060 0.000 1.315 119 I HN 0.527 nan 8.210 nan 0.000 0.451 120 E N 4.141 124.286 120.200 -0.092 0.000 2.405 120 E HA 0.119 4.469 4.350 -0.000 0.000 0.253 120 E C -0.276 176.291 176.600 -0.055 0.000 1.257 120 E CA -0.426 55.940 56.400 -0.057 0.000 0.960 120 E CB 0.824 30.479 29.700 -0.076 0.000 1.077 120 E HN 0.536 nan 8.360 nan 0.000 0.512 121 D N 0.049 120.431 120.400 -0.030 0.000 2.368 121 D HA -0.084 4.556 4.640 -0.000 0.000 0.240 121 D C 0.227 176.522 176.300 -0.008 0.000 1.169 121 D CA 0.002 53.965 54.000 -0.061 0.000 0.906 121 D CB 0.339 41.135 40.800 -0.006 0.000 1.187 121 D HN 0.448 nan 8.370 nan 0.000 0.435 122 H N -2.229 116.809 119.070 -0.053 0.000 2.776 122 H HA -0.172 4.383 4.556 -0.000 0.000 0.300 122 H C 0.244 175.521 175.328 -0.084 0.000 1.161 122 H CA 0.876 56.888 56.048 -0.060 0.000 1.147 122 H CB -2.120 27.607 29.762 -0.059 0.000 1.366 122 H HN 0.471 nan 8.280 nan 0.000 0.397 123 V N -1.828 118.069 119.914 -0.028 0.000 2.863 123 V HA 0.553 4.672 4.120 -0.000 0.000 0.307 123 V C 0.749 176.799 176.094 -0.072 0.000 1.061 123 V CA -0.485 61.776 62.300 -0.065 0.000 1.024 123 V CB 2.433 34.197 31.823 -0.098 0.000 1.049 123 V HN 0.448 nan 8.190 nan 0.000 0.471 124 C N 5.824 125.059 119.300 -0.107 0.000 2.340 124 C HA 0.749 5.209 4.460 -0.000 0.000 0.323 124 C C -0.462 174.372 174.990 -0.260 0.000 1.260 124 C CA -0.569 58.366 59.018 -0.138 0.000 1.464 124 C CB -0.945 26.742 27.740 -0.087 0.000 2.156 124 C HN 0.881 nan 8.230 nan 0.000 0.476 125 I N 5.931 126.380 120.570 -0.202 0.000 2.382 125 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 125 I C 0.299 176.290 176.117 -0.209 0.000 1.002 125 I CA -0.153 61.010 61.300 -0.228 0.000 1.135 125 I CB 1.332 39.242 38.000 -0.149 0.000 1.288 125 I HN 0.659 nan 8.210 nan 0.000 0.448 126 E N 6.735 126.756 120.200 -0.297 0.000 2.371 126 E HA 0.248 4.598 4.350 -0.000 0.000 0.257 126 E C -2.294 174.080 176.600 -0.377 0.000 1.134 126 E CA -1.681 54.537 56.400 -0.304 0.000 0.919 126 E CB 0.515 30.047 29.700 -0.281 0.000 1.025 126 E HN 0.272 nan 8.360 nan 0.000 0.438 127 P HA -0.143 nan 4.420 nan 0.000 0.263 127 P C -0.927 176.080 177.300 -0.488 0.000 1.175 127 P CA 1.048 63.586 63.100 -0.936 0.000 0.761 127 P CB -0.010 30.833 31.700 -1.429 0.000 0.794 128 Y N -1.386 118.796 120.300 -0.197 0.000 4.907 128 Y HA -0.303 4.247 4.550 -0.000 0.000 0.246 128 Y C 1.001 176.845 175.900 -0.094 0.000 0.968 128 Y CA -0.001 58.026 58.100 -0.122 0.000 1.961 128 Y CB -2.058 36.328 38.460 -0.123 0.000 1.487 128 Y HN 0.455 nan 8.280 nan 0.000 0.575 129 A N 0.655 123.472 122.820 -0.007 0.000 2.386 129 A HA 0.574 4.894 4.320 -0.000 0.000 0.248 129 A C 0.111 177.695 177.584 -0.000 0.000 1.082 129 A CA 0.104 52.131 52.037 -0.018 0.000 0.789 129 A CB 0.494 19.450 19.000 -0.074 0.000 1.025 129 A HN 0.259 nan 8.150 nan 0.000 0.490 130 V N 2.212 122.129 119.914 0.005 0.000 2.487 130 V HA 0.424 4.544 4.120 -0.000 0.000 0.298 130 V C -0.502 175.597 176.094 0.009 0.000 1.028 130 V CA -0.515 61.793 62.300 0.015 0.000 0.860 130 V CB 1.547 33.387 31.823 0.027 0.000 0.991 130 V HN 0.603 nan 8.190 nan 0.000 0.427 131 V N 4.078 123.999 119.914 0.012 0.000 2.350 131 V HA 0.336 4.456 4.120 -0.000 0.000 0.285 131 V C 0.255 176.376 176.094 0.044 0.000 1.014 131 V CA -0.389 61.918 62.300 0.012 0.000 0.831 131 V CB 1.201 33.019 31.823 -0.009 0.000 1.000 131 V HN 1.044 nan 8.190 nan 0.000 0.433 132 C N 3.448 122.770 119.300 0.037 0.000 2.574 132 C HA 0.399 4.859 4.460 -0.000 0.000 0.335 132 C C 0.905 175.864 174.990 -0.051 0.000 1.493 132 C CA -0.817 58.230 59.018 0.048 0.000 2.217 132 C CB 0.388 28.152 27.740 0.039 0.000 2.056 132 C HN 0.960 nan 8.230 nan 0.000 0.607 133 Q N -0.271 119.399 119.800 -0.216 0.000 2.315 133 Q HA 0.065 4.405 4.340 -0.000 0.000 0.289 133 Q C -0.221 175.541 176.000 -0.396 0.000 1.044 133 Q CA 0.399 55.861 55.803 -0.569 0.000 0.920 133 Q CB -0.279 28.055 28.738 -0.674 0.000 1.214 133 Q HN 0.832 nan 8.270 nan 0.000 0.392 134 H N -0.751 117.989 119.070 -0.550 0.000 2.884 134 H HA -0.218 4.338 4.556 -0.000 0.000 0.289 134 H C -0.266 174.860 175.328 -0.335 0.000 1.142 134 H CA 0.839 56.552 56.048 -0.559 0.000 1.158 134 H CB -1.630 27.410 29.762 -1.202 0.000 1.325 134 H HN 0.812 nan 8.280 nan 0.000 0.366 135 A N 0.401 123.146 122.820 -0.124 0.000 2.351 135 A HA 0.411 4.731 4.320 -0.000 0.000 0.257 135 A C 0.183 177.804 177.584 0.062 0.000 1.087 135 A CA -0.063 51.965 52.037 -0.016 0.000 0.798 135 A CB 0.439 19.430 19.000 -0.016 0.000 1.033 135 A HN 0.583 nan 8.150 nan 0.000 0.488 136 H N 1.905 120.957 119.070 -0.029 0.000 2.991 136 H HA 0.431 4.987 4.556 -0.000 0.000 0.304 136 H C -1.670 173.649 175.328 -0.015 0.000 1.040 136 H CA -0.456 55.579 56.048 -0.022 0.000 1.410 136 H CB 1.044 30.802 29.762 -0.005 0.000 1.529 136 H HN 0.366 nan 8.280 nan 0.000 0.509 137 V N 5.086 124.825 119.914 -0.292 0.000 2.368 137 V HA 0.235 4.355 4.120 -0.000 0.000 0.266 137 V C 1.289 177.148 176.094 -0.391 0.000 1.045 137 V CA -0.280 61.860 62.300 -0.267 0.000 0.899 137 V CB 0.919 32.648 31.823 -0.156 0.000 1.006 137 V HN 0.834 nan 8.190 nan 0.000 0.470 138 G N 3.873 112.476 108.800 -0.329 0.000 2.667 138 G HA2 0.343 4.303 3.960 -0.000 0.000 0.250 138 G HA3 0.343 4.303 3.960 -0.000 0.000 0.250 138 G C 0.443 175.253 174.900 -0.150 0.000 1.212 138 G CA 0.055 45.009 45.100 -0.244 0.000 0.874 138 G HN 0.915 nan 8.290 nan 0.000 0.561 139 S N -0.690 114.952 115.700 -0.096 0.000 2.579 139 S HA 0.399 4.869 4.470 -0.000 0.000 0.275 139 S C 1.236 175.720 174.600 -0.195 0.000 1.345 139 S CA 0.670 58.819 58.200 -0.086 0.000 1.031 139 S CB 1.081 64.271 63.200 -0.017 0.000 0.892 139 S HN 2.447 nan 8.310 nan 0.000 0.529 140 A N 0.327 123.026 122.820 -0.201 0.000 2.847 140 A HA -0.166 4.154 4.320 -0.000 0.000 0.263 140 A C 0.651 178.097 177.584 -0.230 0.000 1.391 140 A CA 0.522 52.360 52.037 -0.332 0.000 0.866 140 A CB -2.719 15.717 19.000 -0.940 0.000 1.057 140 A HN 0.995 nan 8.150 nan 0.000 0.673 141 C N 0.463 119.678 119.300 -0.141 0.000 2.443 141 C HA 0.650 5.110 4.460 -0.000 0.000 0.369 141 C C 0.594 175.527 174.990 -0.094 0.000 1.241 141 C CA -0.135 58.826 59.018 -0.095 0.000 2.413 141 C CB 0.786 28.467 27.740 -0.099 0.000 2.451 141 C HN 0.610 nan 8.230 nan 0.000 0.595 142 H N 3.019 121.934 119.070 -0.258 0.000 2.589 142 H HA 0.466 5.022 4.556 -0.000 0.000 0.335 142 H C -1.281 173.818 175.328 -0.381 0.000 1.019 142 H CA -0.483 55.314 56.048 -0.418 0.000 1.213 142 H CB 0.899 30.125 29.762 -0.893 0.000 1.472 142 H HN 0.461 nan 8.280 nan 0.000 0.508 143 I N 4.670 124.915 120.570 -0.542 0.000 2.354 143 I HA 0.207 4.377 4.170 -0.000 0.000 0.286 143 I C 1.263 177.128 176.117 -0.421 0.000 1.007 143 I CA -0.462 60.636 61.300 -0.337 0.000 1.167 143 I CB 0.715 38.586 38.000 -0.215 0.000 1.320 143 I HN 0.619 nan 8.210 nan 0.000 0.458 144 G N 4.190 112.875 108.800 -0.192 0.000 2.594 144 G HA2 0.203 4.163 3.960 -0.000 0.000 0.243 144 G HA3 0.203 4.163 3.960 -0.000 0.000 0.243 144 G C 0.113 174.975 174.900 -0.063 0.000 1.229 144 G CA -0.284 44.787 45.100 -0.049 0.000 0.843 144 G HN 0.622 nan 8.290 nan 0.000 0.578 145 S N -0.108 115.565 115.700 -0.045 0.000 2.702 145 S HA 0.303 4.773 4.470 -0.000 0.000 0.314 145 S C 1.481 176.074 174.600 -0.011 0.000 1.244 145 S CA 0.983 59.140 58.200 -0.072 0.000 1.058 145 S CB 0.325 63.486 63.200 -0.065 0.000 0.783 145 S HN 1.990 nan 8.310 nan 0.000 0.503 146 G N 3.359 112.159 108.800 -0.000 0.000 2.305 146 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.287 146 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.287 146 G C 0.106 175.018 174.900 0.020 0.000 1.036 146 G CA 0.279 45.400 45.100 0.035 0.000 0.887 146 G HN 0.685 nan 8.290 nan 0.000 0.505 147 S N -1.735 113.968 115.700 0.004 0.000 2.687 147 S HA 0.700 5.170 4.470 -0.000 0.000 0.283 147 S C 0.282 174.886 174.600 0.007 0.000 1.170 147 S CA -0.627 57.579 58.200 0.011 0.000 1.008 147 S CB 2.435 65.640 63.200 0.008 0.000 1.026 147 S HN 0.590 nan 8.310 nan 0.000 0.541 148 V N 3.025 122.948 119.914 0.015 0.000 2.409 148 V HA 0.377 4.497 4.120 -0.000 0.000 0.291 148 V C -0.748 175.356 176.094 0.017 0.000 1.020 148 V CA -0.625 61.685 62.300 0.017 0.000 0.848 148 V CB 1.310 33.148 31.823 0.024 0.000 0.990 148 V HN 0.671 nan 8.190 nan 0.000 0.430 149 I N 4.902 125.478 120.570 0.011 0.000 2.307 149 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 149 I C 1.119 177.250 176.117 0.023 0.000 1.054 149 I CA 0.144 61.452 61.300 0.012 0.000 1.218 149 I CB 0.748 38.745 38.000 -0.004 0.000 1.398 149 I HN 0.680 nan 8.210 nan 0.000 0.475 150 G N 4.543 113.364 108.800 0.035 0.000 2.716 150 G HA2 0.363 4.323 3.960 -0.000 0.000 0.251 150 G HA3 0.363 4.323 3.960 -0.000 0.000 0.251 150 G C 0.240 175.173 174.900 0.054 0.000 1.224 150 G CA -0.363 44.767 45.100 0.049 0.000 0.891 150 G HN 0.778 nan 8.290 nan 0.000 0.561 151 A N -1.022 121.844 122.820 0.076 0.000 2.546 151 A HA 0.405 4.725 4.320 -0.000 0.000 0.243 151 A C 0.245 177.953 177.584 0.206 0.000 1.063 151 A CA 0.334 52.429 52.037 0.097 0.000 0.757 151 A CB -0.593 18.509 19.000 0.170 0.000 0.991 151 A HN 1.289 nan 8.150 nan 0.000 0.503 152 Y N 0.549 120.871 120.300 0.037 0.000 4.538 152 Y HA -0.243 4.307 4.550 -0.000 0.000 0.225 152 Y C 0.980 176.903 175.900 0.038 0.000 1.074 152 Y CA 1.092 59.217 58.100 0.042 0.000 1.942 152 Y CB -2.103 36.356 38.460 -0.002 0.000 1.618 152 Y HN 0.556 nan 8.280 nan 0.000 0.642 153 S N 0.389 116.164 115.700 0.126 0.000 2.525 153 S HA 0.563 5.032 4.470 -0.000 0.000 0.278 153 S C 0.478 175.126 174.600 0.081 0.000 1.234 153 S CA -0.177 58.077 58.200 0.091 0.000 1.058 153 S CB 1.292 64.531 63.200 0.064 0.000 0.983 153 S HN 0.320 nan 8.310 nan 0.000 0.495 154 T N -0.529 114.073 114.554 0.080 0.000 2.856 154 T HA 0.690 5.040 4.350 -0.000 0.000 0.283 154 T C -0.692 174.035 174.700 0.044 0.000 1.008 154 T CA -0.792 61.363 62.100 0.091 0.000 0.997 154 T CB 1.029 69.977 68.868 0.132 0.000 0.992 154 T HN 0.245 nan 8.240 nan 0.000 0.454 155 V N 2.371 122.287 119.914 0.004 0.000 2.349 155 V HA 0.662 4.781 4.120 -0.000 0.000 0.284 155 V C 1.128 177.209 176.094 -0.023 0.000 1.014 155 V CA -0.944 61.350 62.300 -0.010 0.000 0.826 155 V CB 0.942 32.748 31.823 -0.029 0.000 1.009 155 V HN 1.264 nan 8.190 nan 0.000 0.431 156 G N 3.646 112.456 108.800 0.017 0.000 2.630 156 G HA2 0.272 4.232 3.960 -0.000 0.000 0.236 156 G HA3 0.272 4.232 3.960 -0.000 0.000 0.236 156 G C 0.236 175.155 174.900 0.032 0.000 1.248 156 G CA -0.281 44.837 45.100 0.031 0.000 0.844 156 G HN 0.973 nan 8.290 nan 0.000 0.588 157 E N -0.045 120.187 120.200 0.054 0.000 2.467 157 E HA -0.059 4.291 4.350 -0.000 0.000 0.264 157 E C 0.137 176.839 176.600 0.170 0.000 1.020 157 E CA 0.076 56.522 56.400 0.077 0.000 0.945 157 E CB 0.135 29.926 29.700 0.151 0.000 0.942 157 E HN 0.748 nan 8.360 nan 0.000 0.449 158 H N -0.723 118.360 119.070 0.022 0.000 3.366 158 H HA -0.158 4.398 4.556 -0.000 0.000 0.233 158 H C -0.479 174.889 175.328 0.067 0.000 1.102 158 H CA 0.958 57.031 56.048 0.043 0.000 1.184 158 H CB -1.508 28.275 29.762 0.036 0.000 1.216 158 H HN 0.496 nan 8.280 nan 0.000 0.317 159 S N -0.249 115.528 115.700 0.128 0.000 2.564 159 S HA 0.243 4.713 4.470 -0.000 0.000 0.278 159 S C -0.076 174.604 174.600 0.132 0.000 1.333 159 S CA -0.352 57.920 58.200 0.121 0.000 1.048 159 S CB 0.902 64.148 63.200 0.077 0.000 0.900 159 S HN 0.334 nan 8.310 nan 0.000 0.505 160 Y N 3.066 123.385 120.300 0.030 0.000 2.464 160 Y HA 0.502 5.052 4.550 -0.000 0.000 0.326 160 Y C -0.762 175.133 175.900 -0.008 0.000 0.969 160 Y CA -0.629 57.463 58.100 -0.013 0.000 1.270 160 Y CB 0.336 38.734 38.460 -0.103 0.000 1.103 160 Y HN 0.511 nan 8.280 nan 0.000 0.491 161 I N 6.016 126.597 120.570 0.018 0.000 2.304 161 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 161 I C 0.045 176.215 176.117 0.087 0.000 1.018 161 I CA -0.329 61.025 61.300 0.090 0.000 1.260 161 I CB 0.669 38.691 38.000 0.036 0.000 1.390 161 I HN 0.676 nan 8.210 nan 0.000 0.475 162 H N 6.620 125.829 119.070 0.231 0.000 2.548 162 H HA 0.248 4.804 4.556 -0.000 0.000 0.366 162 H C -2.191 173.221 175.328 0.141 0.000 1.433 162 H CA -0.881 55.311 56.048 0.240 0.000 1.443 162 H CB 0.163 30.055 29.762 0.217 0.000 1.594 162 H HN 0.333 nan 8.280 nan 0.000 0.608 163 P HA 0.035 nan 4.420 nan 0.000 0.271 163 P C -0.588 176.781 177.300 0.115 0.000 1.218 163 P CA 0.023 63.215 63.100 0.152 0.000 0.780 163 P CB 0.567 32.354 31.700 0.145 0.000 0.901 164 R N -1.177 119.366 120.500 0.071 0.000 3.525 164 R HA -0.110 4.230 4.340 -0.000 0.000 0.276 164 R C -0.819 175.515 176.300 0.057 0.000 1.116 164 R CA 0.196 56.328 56.100 0.053 0.000 0.745 164 R CB -3.148 27.179 30.300 0.045 0.000 1.185 164 R HN 0.281 nan 8.270 nan 0.000 0.454 165 V N 0.688 120.641 119.914 0.065 0.000 2.509 165 V HA 0.352 4.472 4.120 -0.000 0.000 0.284 165 V C 0.871 176.991 176.094 0.043 0.000 1.047 165 V CA -0.678 61.659 62.300 0.062 0.000 0.952 165 V CB 2.161 34.032 31.823 0.081 0.000 0.988 165 V HN 0.044 nan 8.190 nan 0.000 0.469 166 V N 6.702 126.640 119.914 0.039 0.000 2.347 166 V HA 0.448 4.568 4.120 -0.000 0.000 0.280 166 V C -0.131 175.984 176.094 0.035 0.000 1.021 166 V CA -0.264 62.056 62.300 0.034 0.000 0.847 166 V CB 1.409 33.251 31.823 0.031 0.000 0.990 166 V HN 0.659 nan 8.190 nan 0.000 0.444 167 I N 6.348 126.939 120.570 0.034 0.000 2.371 167 I HA 0.423 4.593 4.170 -0.000 0.000 0.282 167 I C 0.812 176.952 176.117 0.038 0.000 1.031 167 I CA -0.484 60.837 61.300 0.035 0.000 1.180 167 I CB 0.685 38.704 38.000 0.033 0.000 1.336 167 I HN 0.517 nan 8.210 nan 0.000 0.467 168 R N 4.253 124.778 120.500 0.040 0.000 2.995 168 R HA 0.090 4.430 4.340 -0.000 0.000 0.287 168 R C 0.554 176.888 176.300 0.056 0.000 1.168 168 R CA -0.347 55.781 56.100 0.047 0.000 1.183 168 R CB 0.368 30.695 30.300 0.046 0.000 1.157 168 R HN 0.580 nan 8.270 nan 0.000 0.577 169 E N 1.380 121.620 120.200 0.066 0.000 2.422 169 E HA -0.109 4.241 4.350 -0.000 0.000 0.260 169 E C -0.342 176.304 176.600 0.077 0.000 1.108 169 E CA -0.044 56.408 56.400 0.087 0.000 0.943 169 E CB 0.293 30.048 29.700 0.093 0.000 0.961 169 E HN 0.446 nan 8.360 nan 0.000 0.443 170 R N -0.706 119.851 120.500 0.095 0.000 3.405 170 R HA -0.137 4.203 4.340 -0.000 0.000 0.258 170 R C -0.835 175.484 176.300 0.031 0.000 1.030 170 R CA 0.683 56.820 56.100 0.061 0.000 0.691 170 R CB -1.566 28.750 30.300 0.028 0.000 1.093 170 R HN 0.378 nan 8.270 nan 0.000 0.448 171 V N 0.534 120.473 119.914 0.041 0.000 2.417 171 V HA 0.299 4.419 4.120 -0.000 0.000 0.291 171 V C 0.397 176.503 176.094 0.020 0.000 1.024 171 V CA -0.421 61.892 62.300 0.021 0.000 0.861 171 V CB 1.869 33.710 31.823 0.029 0.000 0.985 171 V HN 0.262 nan 8.190 nan 0.000 0.436 172 S N 6.356 122.054 115.700 -0.003 0.000 2.429 172 S HA 0.633 5.103 4.470 -0.000 0.000 0.302 172 S C -0.707 173.901 174.600 0.012 0.000 1.115 172 S CA -0.639 57.564 58.200 0.006 0.000 1.095 172 S CB 0.331 63.520 63.200 -0.019 0.000 0.987 172 S HN 0.466 nan 8.310 nan 0.000 0.474 173 I N 4.807 125.393 120.570 0.026 0.000 2.378 173 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 173 I C 1.314 177.451 176.117 0.033 0.000 0.992 173 I CA -0.448 60.870 61.300 0.029 0.000 1.154 173 I CB 0.635 38.654 38.000 0.032 0.000 1.315 173 I HN 0.819 nan 8.210 nan 0.000 0.448 174 G N 6.255 115.075 108.800 0.033 0.000 2.611 174 G HA2 0.205 4.165 3.960 -0.000 0.000 0.273 174 G HA3 0.205 4.165 3.960 -0.000 0.000 0.273 174 G C 0.113 175.043 174.900 0.049 0.000 1.305 174 G CA -0.573 44.550 45.100 0.038 0.000 1.010 174 G HN 0.578 nan 8.290 nan 0.000 0.509 175 K N -0.439 119.993 120.400 0.054 0.000 2.219 175 K HA 0.248 4.568 4.320 -0.000 0.000 0.258 175 K C 0.408 177.053 176.600 0.075 0.000 1.008 175 K CA -0.303 56.026 56.287 0.071 0.000 0.928 175 K CB 0.674 33.215 32.500 0.069 0.000 0.983 175 K HN 0.539 nan 8.250 nan 0.000 0.484 176 R N -1.169 119.394 120.500 0.104 0.000 3.741 176 R HA -0.172 4.168 4.340 -0.000 0.000 0.292 176 R C -0.576 175.779 176.300 0.092 0.000 1.176 176 R CA 0.166 56.328 56.100 0.102 0.000 0.794 176 R CB -2.108 28.227 30.300 0.060 0.000 1.213 176 R HN 0.268 nan 8.270 nan 0.000 0.494 177 V N 1.620 121.590 119.914 0.094 0.000 2.498 177 V HA 0.327 4.447 4.120 -0.000 0.000 0.279 177 V C 0.766 176.933 176.094 0.121 0.000 1.048 177 V CA -0.097 62.257 62.300 0.089 0.000 0.967 177 V CB 1.498 33.364 31.823 0.072 0.000 0.988 177 V HN 0.134 nan 8.190 nan 0.000 0.473 178 I N 5.933 126.575 120.570 0.119 0.000 2.378 178 I HA 0.492 4.662 4.170 -0.000 0.000 0.291 178 I C -0.484 175.731 176.117 0.163 0.000 0.992 178 I CA -0.159 61.239 61.300 0.163 0.000 1.154 178 I CB 1.565 39.639 38.000 0.122 0.000 1.315 178 I HN 0.409 nan 8.210 nan 0.000 0.448 179 I N 5.969 126.674 120.570 0.224 0.000 2.439 179 I HA 0.251 4.421 4.170 -0.000 0.000 0.285 179 I C -0.165 176.116 176.117 0.274 0.000 1.021 179 I CA -0.849 60.565 61.300 0.190 0.000 1.091 179 I CB 1.401 39.485 38.000 0.141 0.000 1.242 179 I HN 0.484 nan 8.210 nan 0.000 0.439 180 Q N 6.083 125.977 119.800 0.157 0.000 2.492 180 Q HA 0.240 4.580 4.340 -0.000 0.000 0.238 180 Q C -2.276 173.767 176.000 0.072 0.000 1.045 180 Q CA -1.529 54.300 55.803 0.044 0.000 0.934 180 Q CB 0.108 28.822 28.738 -0.041 0.000 1.276 180 Q HN 0.273 nan 8.270 nan 0.000 0.521 181 P HA 0.014 nan 4.420 nan 0.000 0.264 181 P C 0.418 177.748 177.300 0.050 0.000 1.193 181 P CA 1.020 64.164 63.100 0.074 0.000 0.763 181 P CB 0.277 32.000 31.700 0.040 0.000 0.810 182 G N 1.824 110.660 108.800 0.060 0.000 2.176 182 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.253 182 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.253 182 G C 0.458 175.379 174.900 0.035 0.000 0.979 182 G CA -0.048 45.077 45.100 0.041 0.000 0.641 182 G HN 0.838 nan 8.290 nan 0.000 0.530 183 A N -0.527 122.319 122.820 0.043 0.000 2.483 183 A HA 0.591 4.911 4.320 -0.000 0.000 0.238 183 A C 0.482 178.088 177.584 0.036 0.000 1.070 183 A CA 0.765 52.825 52.037 0.037 0.000 0.770 183 A CB 0.825 19.852 19.000 0.045 0.000 1.008 183 A HN 1.212 nan 8.150 nan 0.000 0.497 184 V N 3.994 123.925 119.914 0.028 0.000 2.409 184 V HA 0.345 4.465 4.120 -0.000 0.000 0.291 184 V C -0.498 175.611 176.094 0.026 0.000 1.020 184 V CA -0.389 61.927 62.300 0.027 0.000 0.848 184 V CB 1.238 33.074 31.823 0.023 0.000 0.990 184 V HN 0.649 nan 8.190 nan 0.000 0.430 185 I N 4.106 124.694 120.570 0.030 0.000 2.382 185 I HA 0.602 4.772 4.170 -0.000 0.000 0.285 185 I C 0.962 177.097 176.117 0.030 0.000 1.007 185 I CA -0.140 61.177 61.300 0.029 0.000 1.142 185 I CB 0.764 38.783 38.000 0.031 0.000 1.289 185 I HN 0.882 nan 8.210 nan 0.000 0.453 186 G N 4.421 113.238 108.800 0.029 0.000 2.131 186 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.201 186 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.201 186 G C 0.215 175.133 174.900 0.030 0.000 1.000 186 G CA 0.109 45.229 45.100 0.033 0.000 0.680 186 G HN 0.742 nan 8.290 nan 0.000 0.514 187 S N -0.963 114.750 115.700 0.022 0.000 2.584 187 S HA 0.490 4.960 4.470 -0.000 0.000 0.270 187 S C 1.156 175.743 174.600 -0.020 0.000 1.346 187 S CA -0.074 58.135 58.200 0.014 0.000 1.018 187 S CB 1.631 64.842 63.200 0.018 0.000 0.899 187 S HN 1.419 nan 8.310 nan 0.000 0.542 188 C N 2.652 121.924 119.300 -0.046 0.000 2.679 188 C HA 0.540 5.000 4.460 -0.000 0.000 0.417 188 C C 1.330 176.121 174.990 -0.332 0.000 1.302 188 C CA 0.159 59.048 59.018 -0.214 0.000 1.973 188 C CB -1.327 26.347 27.740 -0.110 0.000 2.715 188 C HN 1.010 nan 8.230 nan 0.000 0.628 189 G N 3.691 111.998 108.800 -0.821 0.000 2.503 189 G HA2 0.369 4.329 3.960 -0.000 0.000 0.257 189 G HA3 0.369 4.329 3.960 -0.000 0.000 0.257 189 G C -0.471 174.263 174.900 -0.277 0.000 1.214 189 G CA -0.459 44.421 45.100 -0.368 0.000 0.839 189 G HN 0.803 nan 8.290 nan 0.000 0.559 190 F N 2.383 122.337 119.950 0.007 0.000 2.659 190 F HA 0.483 5.010 4.527 -0.000 0.000 0.360 190 F C 0.832 176.601 175.800 -0.051 0.000 1.218 190 F CA -0.531 57.463 58.000 -0.011 0.000 1.317 190 F CB -0.185 38.891 39.000 0.127 0.000 1.697 190 F HN 0.428 nan 8.300 nan 0.000 0.637 191 G N 2.330 110.769 108.800 -0.601 0.000 2.662 191 G HA2 0.536 4.496 3.960 -0.000 0.000 0.302 191 G HA3 0.536 4.496 3.960 -0.000 0.000 0.302 191 G C -2.064 172.347 174.900 -0.815 0.000 1.389 191 G CA -0.430 44.373 45.100 -0.494 0.000 0.998 191 G HN 0.268 nan 8.290 nan 0.000 0.502 192 Y N -0.170 120.029 120.300 -0.169 0.000 2.644 192 Y HA 0.546 5.096 4.550 -0.000 0.000 0.338 192 Y C -0.120 175.746 175.900 -0.057 0.000 1.119 192 Y CA -1.095 56.932 58.100 -0.120 0.000 1.060 192 Y CB 2.314 40.697 38.460 -0.128 0.000 1.294 192 Y HN 0.394 nan 8.280 nan 0.000 0.472 193 V N 1.788 121.791 119.914 0.149 0.000 2.383 193 V HA 0.299 4.419 4.120 -0.000 0.000 0.275 193 V C -0.239 175.920 176.094 0.108 0.000 1.036 193 V CA -0.707 61.644 62.300 0.085 0.000 0.889 193 V CB 0.900 32.746 31.823 0.038 0.000 0.985 193 V HN 0.818 nan 8.190 nan 0.000 0.459 194 T N 3.892 118.504 114.554 0.097 0.000 2.897 194 T HA 0.515 4.865 4.350 -0.000 0.000 0.294 194 T C 0.092 174.790 174.700 -0.002 0.000 1.004 194 T CA -0.216 61.930 62.100 0.077 0.000 1.106 194 T CB 1.268 70.199 68.868 0.104 0.000 0.949 194 T HN 0.734 nan 8.240 nan 0.000 0.520 195 S N 0.406 116.069 115.700 -0.062 0.000 2.567 195 S HA 0.513 4.982 4.470 -0.000 0.000 0.270 195 S C -0.361 174.119 174.600 -0.200 0.000 1.152 195 S CA 0.031 58.160 58.200 -0.118 0.000 0.835 195 S CB 0.740 63.886 63.200 -0.089 0.000 1.115 195 S HN 1.724 nan 8.310 nan 0.000 0.459 196 A N 1.577 124.194 122.820 -0.339 0.000 2.640 196 A HA -0.110 4.210 4.320 -0.000 0.000 0.300 196 A C 0.395 177.696 177.584 -0.471 0.000 1.499 196 A CA 1.277 52.990 52.037 -0.539 0.000 0.759 196 A CB -2.752 16.076 19.000 -0.287 0.000 1.048 196 A HN 1.966 nan 8.150 nan 0.000 0.450 197 F N -3.641 116.284 119.950 -0.042 0.000 2.448 197 F HA -0.041 4.486 4.527 -0.000 0.000 0.366 197 F C 1.657 177.413 175.800 -0.074 0.000 1.110 197 F CA 1.054 59.028 58.000 -0.042 0.000 1.228 197 F CB -1.507 37.474 39.000 -0.032 0.000 1.732 197 F HN 2.090 nan 8.300 nan 0.000 0.795 198 G N 0.361 109.180 108.800 0.031 0.000 2.179 198 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 198 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 198 G C 0.065 174.719 174.900 -0.410 0.000 0.977 198 G CA 0.224 45.279 45.100 -0.075 0.000 0.641 198 G HN 0.661 nan 8.290 nan 0.000 0.533 199 Q N 1.064 120.663 119.800 -0.335 0.000 2.267 199 Q HA 0.441 4.781 4.340 -0.000 0.000 0.255 199 Q C -0.272 175.481 176.000 -0.411 0.000 0.923 199 Q CA -0.422 55.115 55.803 -0.442 0.000 0.925 199 Q CB 0.699 29.311 28.738 -0.209 0.000 1.195 199 Q HN 0.588 nan 8.270 nan 0.000 0.417 200 H N 2.287 121.303 119.070 -0.089 0.000 2.467 200 H HA 0.389 4.945 4.556 -0.000 0.000 0.326 200 H C -0.430 174.846 175.328 -0.087 0.000 1.094 200 H CA -0.578 55.390 56.048 -0.132 0.000 1.253 200 H CB 0.911 30.464 29.762 -0.349 0.000 1.439 200 H HN 0.247 nan 8.280 nan 0.000 0.479 201 K N 1.981 122.472 120.400 0.151 0.000 2.345 201 K HA 0.138 4.458 4.320 -0.000 0.000 0.255 201 K C -0.305 176.501 176.600 0.343 0.000 0.934 201 K CA -0.892 55.501 56.287 0.177 0.000 0.801 201 K CB 2.063 34.622 32.500 0.098 0.000 1.137 201 K HN 0.688 nan 8.250 nan 0.000 0.424 202 H N 2.191 121.425 119.070 0.273 0.000 3.034 202 H HA 0.061 4.616 4.556 -0.000 0.000 0.324 202 H C -0.646 174.759 175.328 0.128 0.000 1.015 202 H CA 0.567 56.792 56.048 0.295 0.000 1.429 202 H CB 0.225 30.106 29.762 0.198 0.000 1.429 202 H HN 0.343 nan 8.280 nan 0.000 0.585 203 L N 5.914 126.826 121.223 -0.518 0.000 2.287 203 L HA 0.284 4.624 4.340 -0.000 0.000 0.287 203 L C 0.156 176.740 176.870 -0.476 0.000 1.022 203 L CA -0.809 53.789 54.840 -0.403 0.000 0.814 203 L CB 1.176 43.035 42.059 -0.334 0.000 1.217 203 L HN 0.620 nan 8.230 nan 0.000 0.420 204 K N 2.384 122.665 120.400 -0.198 0.000 2.416 204 K HA 0.166 4.486 4.320 -0.000 0.000 0.283 204 K C -0.795 175.812 176.600 0.012 0.000 1.037 204 K CA -0.198 56.094 56.287 0.009 0.000 0.995 204 K CB 0.264 32.806 32.500 0.071 0.000 0.938 204 K HN 0.348 nan 8.250 nan 0.000 0.475 205 H N 2.679 121.694 119.070 -0.093 0.000 2.489 205 H HA 0.199 4.755 4.556 -0.000 0.000 0.322 205 H C 0.241 175.564 175.328 -0.008 0.000 1.091 205 H CA -0.323 55.683 56.048 -0.070 0.000 1.291 205 H CB 0.756 30.463 29.762 -0.091 0.000 1.436 205 H HN 0.430 nan 8.280 nan 0.000 0.480 206 L N 2.131 123.402 121.223 0.079 0.000 3.016 206 L HA 0.321 4.661 4.340 -0.000 0.000 0.267 206 L C 1.358 178.287 176.870 0.100 0.000 1.182 206 L CA -0.102 54.783 54.840 0.075 0.000 0.997 206 L CB 0.644 42.731 42.059 0.046 0.000 1.354 206 L HN 0.665 nan 8.230 nan 0.000 0.569 207 G N 0.234 109.101 108.800 0.112 0.000 2.616 207 G HA2 0.332 4.292 3.960 -0.000 0.000 0.268 207 G HA3 0.332 4.292 3.960 -0.000 0.000 0.268 207 G C -0.298 174.724 174.900 0.202 0.000 1.213 207 G CA -0.333 44.873 45.100 0.178 0.000 0.926 207 G HN 0.023 nan 8.290 nan 0.000 0.523 208 K N -1.370 119.221 120.400 0.319 0.000 2.168 208 K HA 0.577 4.897 4.320 -0.000 0.000 0.239 208 K C -0.925 175.705 176.600 0.050 0.000 0.999 208 K CA -0.726 55.590 56.287 0.048 0.000 0.900 208 K CB 2.234 34.562 32.500 -0.288 0.000 1.111 208 K HN 0.167 nan 8.250 nan 0.000 0.452 209 V N 2.618 122.533 119.914 0.001 0.000 2.409 209 V HA 0.348 4.467 4.120 -0.000 0.000 0.291 209 V C -0.504 175.574 176.094 -0.027 0.000 1.020 209 V CA -0.688 61.616 62.300 0.007 0.000 0.848 209 V CB 1.099 32.934 31.823 0.020 0.000 0.990 209 V HN 0.554 nan 8.190 nan 0.000 0.430 210 I N 6.153 126.706 120.570 -0.027 0.000 2.330 210 I HA 0.394 4.564 4.170 -0.000 0.000 0.286 210 I C -0.628 175.482 176.117 -0.012 0.000 1.025 210 I CA -0.348 60.930 61.300 -0.037 0.000 1.197 210 I CB 1.199 39.166 38.000 -0.055 0.000 1.358 210 I HN 0.333 nan 8.210 nan 0.000 0.467 211 I N 6.482 127.050 120.570 -0.004 0.000 2.315 211 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 211 I C 0.658 176.779 176.117 0.007 0.000 1.006 211 I CA -0.348 60.955 61.300 0.005 0.000 1.265 211 I CB 0.824 38.834 38.000 0.016 0.000 1.387 211 I HN 0.608 nan 8.210 nan 0.000 0.475 212 E N 3.962 124.162 120.200 0.002 0.000 2.330 212 E HA 0.193 4.543 4.350 -0.000 0.000 0.256 212 E C -0.641 175.969 176.600 0.017 0.000 1.146 212 E CA -0.854 55.548 56.400 0.004 0.000 0.945 212 E CB 0.902 30.595 29.700 -0.012 0.000 1.182 212 E HN 0.415 nan 8.360 nan 0.000 0.480 213 D N 1.623 122.036 120.400 0.023 0.000 2.449 213 D HA -0.044 4.596 4.640 -0.000 0.000 0.236 213 D C -0.176 176.149 176.300 0.042 0.000 1.149 213 D CA 0.687 54.709 54.000 0.036 0.000 0.878 213 D CB 0.251 41.073 40.800 0.037 0.000 1.198 213 D HN 0.389 nan 8.370 nan 0.000 0.446 214 D N -0.754 119.676 120.400 0.049 0.000 2.911 214 D HA -0.166 4.474 4.640 -0.000 0.000 0.227 214 D C -0.340 175.993 176.300 0.054 0.000 1.164 214 D CA 0.401 54.432 54.000 0.053 0.000 0.782 214 D CB -1.363 39.472 40.800 0.058 0.000 1.094 214 D HN 0.065 nan 8.370 nan 0.000 0.425 215 V N 0.378 120.320 119.914 0.047 0.000 2.539 215 V HA 0.278 4.398 4.120 -0.000 0.000 0.292 215 V C 0.641 176.763 176.094 0.048 0.000 1.045 215 V CA -0.180 62.144 62.300 0.040 0.000 0.945 215 V CB 2.141 33.979 31.823 0.025 0.000 0.993 215 V HN -0.006 nan 8.190 nan 0.000 0.464 216 E N 3.691 123.917 120.200 0.043 0.000 2.238 216 E HA 0.626 4.976 4.350 -0.000 0.000 0.267 216 E C -1.421 175.204 176.600 0.041 0.000 0.887 216 E CA -0.646 55.783 56.400 0.049 0.000 0.769 216 E CB 2.685 32.412 29.700 0.044 0.000 1.187 216 E HN 0.477 nan 8.360 nan 0.000 0.416 217 I N 1.867 122.467 120.570 0.050 0.000 2.447 217 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 217 I C 0.645 176.786 176.117 0.039 0.000 1.023 217 I CA -0.442 60.882 61.300 0.040 0.000 1.083 217 I CB 1.899 39.925 38.000 0.042 0.000 1.245 217 I HN 0.552 nan 8.210 nan 0.000 0.434 218 G N 3.816 112.629 108.800 0.022 0.000 2.631 218 G HA2 0.513 4.473 3.960 -0.000 0.000 0.271 218 G HA3 0.513 4.473 3.960 -0.000 0.000 0.271 218 G C -0.130 174.777 174.900 0.010 0.000 1.302 218 G CA -0.389 44.718 45.100 0.011 0.000 1.002 218 G HN 0.766 nan 8.290 nan 0.000 0.519 219 A N -0.438 122.380 122.820 -0.003 0.000 2.409 219 A HA 0.453 4.773 4.320 -0.000 0.000 0.262 219 A C 0.974 178.560 177.584 0.004 0.000 1.113 219 A CA 0.101 52.136 52.037 -0.002 0.000 0.790 219 A CB -0.068 18.921 19.000 -0.018 0.000 1.046 219 A HN 0.907 nan 8.150 nan 0.000 0.496 220 N N 0.141 118.848 118.700 0.011 0.000 2.732 220 N HA -0.139 4.601 4.740 -0.000 0.000 0.250 220 N C 0.144 175.658 175.510 0.007 0.000 1.097 220 N CA 1.766 54.822 53.050 0.010 0.000 0.812 220 N CB -1.922 36.568 38.487 0.006 0.000 1.148 220 N HN 0.733 nan 8.380 nan 0.000 0.572 221 T N 1.152 115.711 114.554 0.008 0.000 2.940 221 T HA 0.283 4.633 4.350 -0.000 0.000 0.309 221 T C 0.866 175.570 174.700 0.007 0.000 1.056 221 T CA 0.566 62.669 62.100 0.005 0.000 1.137 221 T CB 0.637 69.509 68.868 0.007 0.000 0.976 221 T HN 0.348 nan 8.240 nan 0.000 0.547 222 T N 1.421 115.975 114.554 0.000 0.000 2.792 222 T HA 0.692 5.042 4.350 -0.000 0.000 0.280 222 T C -0.405 174.294 174.700 -0.002 0.000 0.990 222 T CA -0.863 61.238 62.100 0.002 0.000 0.960 222 T CB 0.371 69.237 68.868 -0.002 0.000 0.939 222 T HN 0.435 nan 8.240 nan 0.000 0.439 223 I N 2.865 123.438 120.570 0.005 0.000 2.382 223 I HA 0.353 4.523 4.170 -0.000 0.000 0.286 223 I C -0.603 175.520 176.117 0.011 0.000 1.002 223 I CA -0.928 60.374 61.300 0.004 0.000 1.135 223 I CB 1.567 39.572 38.000 0.007 0.000 1.288 223 I HN 0.569 nan 8.210 nan 0.000 0.448 224 D N 6.037 126.444 120.400 0.011 0.000 2.255 224 D HA 0.235 4.875 4.640 -0.000 0.000 0.249 224 D C 0.148 176.478 176.300 0.049 0.000 1.078 224 D CA -0.359 53.656 54.000 0.026 0.000 0.896 224 D CB 1.090 41.916 40.800 0.042 0.000 1.194 224 D HN 0.455 nan 8.370 nan 0.000 0.429 225 R N 0.546 121.078 120.500 0.053 0.000 2.615 225 R HA 0.596 4.936 4.340 -0.000 0.000 0.270 225 R C 0.536 176.926 176.300 0.150 0.000 1.081 225 R CA -0.815 55.338 56.100 0.088 0.000 1.154 225 R CB 0.316 30.668 30.300 0.087 0.000 1.063 225 R HN 0.312 nan 8.270 nan 0.000 0.519 226 G N 0.665 109.538 108.800 0.123 0.000 2.599 226 G HA2 0.053 4.013 3.960 -0.000 0.000 0.264 226 G HA3 0.053 4.013 3.960 -0.000 0.000 0.264 226 G C 0.324 175.233 174.900 0.015 0.000 1.200 226 G CA -0.703 44.432 45.100 0.060 0.000 0.896 226 G HN 0.784 nan 8.290 nan 0.000 0.536 227 R N -0.020 120.329 120.500 -0.251 0.000 2.062 227 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 227 R C 1.752 177.971 176.300 -0.134 0.000 1.136 227 R CA 2.268 58.096 56.100 -0.452 0.000 0.948 227 R CB -0.161 29.821 30.300 -0.531 0.000 0.845 227 R HN 0.698 nan 8.270 nan 0.000 0.430 228 F N -2.238 117.630 119.950 -0.137 0.000 2.767 228 F HA 0.463 4.990 4.527 -0.000 0.000 0.329 228 F C 0.337 176.047 175.800 -0.151 0.000 0.912 228 F CA -0.936 56.996 58.000 -0.113 0.000 1.115 228 F CB -0.155 38.774 39.000 -0.119 0.000 0.936 228 F HN -0.357 nan 8.300 nan 0.000 0.624 229 K N 1.197 121.264 120.400 -0.555 0.000 2.386 229 K HA 0.238 4.558 4.320 -0.000 0.000 0.249 229 K C -0.434 175.962 176.600 -0.340 0.000 1.055 229 K CA -0.196 55.806 56.287 -0.475 0.000 0.930 229 K CB -0.019 32.212 32.500 -0.450 0.000 1.230 229 K HN 0.164 nan 8.250 nan 0.000 0.507 230 H N -0.757 118.274 119.070 -0.066 0.000 2.616 230 H HA 0.308 4.864 4.556 -0.000 0.000 0.353 230 H C -0.477 174.828 175.328 -0.038 0.000 1.170 230 H CA -0.649 55.378 56.048 -0.035 0.000 1.212 230 H CB 1.399 31.153 29.762 -0.014 0.000 1.653 230 H HN 0.266 nan 8.280 nan 0.000 0.537 231 S N 1.380 117.150 115.700 0.118 0.000 2.422 231 S HA 0.392 4.862 4.470 -0.000 0.000 0.308 231 S C -0.142 174.479 174.600 0.036 0.000 1.097 231 S CA -0.683 57.546 58.200 0.047 0.000 1.099 231 S CB 0.514 63.734 63.200 0.034 0.000 0.976 231 S HN 0.266 nan 8.310 nan 0.000 0.471 232 V N 4.185 124.109 119.914 0.016 0.000 2.495 232 V HA 0.490 4.609 4.120 -0.000 0.000 0.298 232 V C -0.440 175.644 176.094 -0.017 0.000 1.031 232 V CA -0.746 61.557 62.300 0.005 0.000 0.871 232 V CB 1.867 33.697 31.823 0.012 0.000 0.988 232 V HN 0.614 nan 8.190 nan 0.000 0.432 233 V N 5.556 125.459 119.914 -0.019 0.000 2.334 233 V HA 0.480 4.600 4.120 -0.000 0.000 0.281 233 V C 0.391 176.461 176.094 -0.041 0.000 1.016 233 V CA -0.795 61.486 62.300 -0.031 0.000 0.832 233 V CB 1.216 33.027 31.823 -0.019 0.000 0.999 233 V HN 0.779 nan 8.190 nan 0.000 0.439 234 R N 2.185 122.643 120.500 -0.069 0.000 2.649 234 R HA 0.292 4.632 4.340 -0.000 0.000 0.270 234 R C 0.364 176.596 176.300 -0.113 0.000 1.105 234 R CA -0.619 55.425 56.100 -0.092 0.000 1.193 234 R CB 0.711 30.934 30.300 -0.129 0.000 1.120 234 R HN 0.679 nan 8.270 nan 0.000 0.561 235 E N 0.297 120.427 120.200 -0.116 0.000 3.231 235 E HA -0.217 4.133 4.350 -0.000 0.000 0.271 235 E C 0.752 177.302 176.600 -0.083 0.000 0.877 235 E CA 1.574 57.922 56.400 -0.087 0.000 0.973 235 E CB 0.058 29.710 29.700 -0.079 0.000 0.922 235 E HN 0.850 nan 8.360 nan 0.000 0.532 236 G N 3.071 111.908 108.800 0.061 0.000 2.189 236 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.267 236 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.267 236 G C 0.329 175.303 174.900 0.124 0.000 0.975 236 G CA 0.481 45.691 45.100 0.183 0.000 0.644 236 G HN 0.496 nan 8.290 nan 0.000 0.537 237 S N 0.813 116.528 115.700 0.026 0.000 2.576 237 S HA 0.541 5.011 4.470 -0.000 0.000 0.276 237 S C 0.219 174.831 174.600 0.020 0.000 1.339 237 S CA -0.082 58.121 58.200 0.006 0.000 1.039 237 S CB 1.110 64.285 63.200 -0.042 0.000 0.902 237 S HN 0.312 nan 8.310 nan 0.000 0.516 238 K N 2.763 123.175 120.400 0.020 0.000 2.483 238 K HA 0.447 4.767 4.320 -0.000 0.000 0.256 238 K C -1.060 175.548 176.600 0.014 0.000 0.961 238 K CA -0.129 56.172 56.287 0.023 0.000 0.873 238 K CB 1.330 33.847 32.500 0.029 0.000 1.107 238 K HN 0.482 nan 8.250 nan 0.000 0.432 239 I N 2.259 122.837 120.570 0.013 0.000 2.339 239 I HA 0.095 4.265 4.170 -0.000 0.000 0.290 239 I C 0.777 176.900 176.117 0.010 0.000 0.994 239 I CA -0.493 60.812 61.300 0.007 0.000 1.191 239 I CB 1.223 39.225 38.000 0.003 0.000 1.343 239 I HN 0.459 nan 8.210 nan 0.000 0.458 240 D N 4.895 125.300 120.400 0.007 0.000 2.289 240 D HA 0.122 4.762 4.640 -0.000 0.000 0.266 240 D C 0.058 176.360 176.300 0.003 0.000 1.243 240 D CA -0.053 53.950 54.000 0.005 0.000 1.019 240 D CB 0.589 41.393 40.800 0.005 0.000 1.126 240 D HN 0.320 nan 8.370 nan 0.000 0.541 241 N N 0.156 118.856 118.700 0.000 0.000 2.503 241 N HA 0.109 4.848 4.740 -0.000 0.000 0.267 241 N C 0.190 175.698 175.510 -0.002 0.000 1.214 241 N CA -0.318 52.731 53.050 -0.002 0.000 0.959 241 N CB 0.558 39.042 38.487 -0.005 0.000 1.142 241 N HN 0.307 nan 8.380 nan 0.000 0.455 242 L N -0.930 120.291 121.223 -0.003 0.000 4.367 242 L HA -0.205 4.135 4.340 -0.000 0.000 0.424 242 L C -0.442 176.423 176.870 -0.009 0.000 1.152 242 L CA 0.646 55.483 54.840 -0.006 0.000 0.974 242 L CB -2.320 39.736 42.059 -0.006 0.000 2.012 242 L HN 0.330 nan 8.230 nan 0.000 0.922 243 V N -0.370 119.539 119.914 -0.008 0.000 2.775 243 V HA 0.393 4.513 4.120 -0.000 0.000 0.299 243 V C 0.709 176.792 176.094 -0.018 0.000 1.062 243 V CA -0.248 62.044 62.300 -0.013 0.000 1.063 243 V CB 1.606 33.423 31.823 -0.010 0.000 0.994 243 V HN 0.413 nan 8.190 nan 0.000 0.483 244 Q N 4.120 123.903 119.800 -0.027 0.000 2.348 244 Q HA 0.458 4.798 4.340 -0.000 0.000 0.265 244 Q C -1.353 174.622 176.000 -0.042 0.000 0.998 244 Q CA -0.284 55.498 55.803 -0.035 0.000 0.831 244 Q CB 1.266 29.976 28.738 -0.047 0.000 1.251 244 Q HN 0.550 nan 8.270 nan 0.000 0.456 245 I N 3.907 124.454 120.570 -0.039 0.000 2.354 245 I HA 0.546 4.716 4.170 -0.000 0.000 0.286 245 I C 0.363 176.444 176.117 -0.060 0.000 1.007 245 I CA -0.583 60.688 61.300 -0.049 0.000 1.167 245 I CB 0.316 38.296 38.000 -0.033 0.000 1.320 245 I HN 0.849 nan 8.210 nan 0.000 0.458 246 A N 7.167 129.924 122.820 -0.104 0.000 2.262 246 A HA 0.272 4.592 4.320 -0.000 0.000 0.273 246 A C 0.538 178.035 177.584 -0.145 0.000 1.202 246 A CA -0.281 51.662 52.037 -0.157 0.000 0.811 246 A CB 0.021 18.849 19.000 -0.286 0.000 1.159 246 A HN 0.811 nan 8.150 nan 0.000 0.505 247 H N -0.617 118.442 119.070 -0.019 0.000 2.815 247 H HA 0.145 4.701 4.556 -0.000 0.000 0.350 247 H C 0.025 175.318 175.328 -0.060 0.000 1.080 247 H CA 0.668 56.707 56.048 -0.016 0.000 1.433 247 H CB 0.323 30.111 29.762 0.043 0.000 1.432 247 H HN 0.759 nan 8.280 nan 0.000 0.592 248 Q N 0.924 120.764 119.800 0.066 0.000 2.451 248 Q HA -0.171 4.169 4.340 -0.000 0.000 0.305 248 Q C -1.438 174.514 176.000 -0.080 0.000 1.345 248 Q CA 0.265 56.052 55.803 -0.027 0.000 0.854 248 Q CB -0.775 27.923 28.738 -0.067 0.000 1.162 248 Q HN 0.558 nan 8.270 nan 0.000 0.440 249 V N 1.553 121.424 119.914 -0.073 0.000 2.532 249 V HA 0.364 4.484 4.120 -0.000 0.000 0.295 249 V C 0.228 176.288 176.094 -0.057 0.000 1.041 249 V CA -0.146 62.101 62.300 -0.089 0.000 0.926 249 V CB 1.807 33.571 31.823 -0.098 0.000 0.992 249 V HN 0.268 nan 8.190 nan 0.000 0.457 250 E N 2.899 123.062 120.200 -0.061 0.000 2.165 250 E HA 0.501 4.851 4.350 -0.000 0.000 0.266 250 E C -1.463 175.104 176.600 -0.055 0.000 0.889 250 E CA -0.521 55.850 56.400 -0.048 0.000 0.756 250 E CB 2.355 32.030 29.700 -0.042 0.000 1.131 250 E HN 0.406 nan 8.360 nan 0.000 0.411 251 V N 2.945 122.826 119.914 -0.055 0.000 2.370 251 V HA 0.339 4.459 4.120 -0.000 0.000 0.283 251 V C 0.907 176.950 176.094 -0.085 0.000 1.023 251 V CA -0.574 61.686 62.300 -0.066 0.000 0.857 251 V CB 1.398 33.187 31.823 -0.057 0.000 0.985 251 V HN 0.820 nan 8.190 nan 0.000 0.443 252 G N 3.956 112.693 108.800 -0.105 0.000 2.527 252 G HA2 0.195 4.155 3.960 -0.000 0.000 0.279 252 G HA3 0.195 4.155 3.960 -0.000 0.000 0.279 252 G C -0.113 174.656 174.900 -0.219 0.000 1.374 252 G CA -0.412 44.600 45.100 -0.147 0.000 1.053 252 G HN 0.693 nan 8.290 nan 0.000 0.539 253 Q N -0.442 119.154 119.800 -0.339 0.000 2.299 253 Q HA 0.214 4.554 4.340 -0.000 0.000 0.246 253 Q C -0.353 175.269 176.000 -0.629 0.000 0.935 253 Q CA -0.540 54.908 55.803 -0.590 0.000 0.887 253 Q CB 0.678 28.904 28.738 -0.852 0.000 1.223 253 Q HN 0.659 nan 8.270 nan 0.000 0.439 254 H N -1.046 117.902 119.070 -0.204 0.000 2.692 254 H HA -0.133 4.423 4.556 -0.000 0.000 0.316 254 H C -0.848 174.383 175.328 -0.162 0.000 1.176 254 H CA 0.623 56.566 56.048 -0.175 0.000 1.142 254 H CB -1.920 27.724 29.762 -0.198 0.000 1.475 254 H HN 0.379 nan 8.280 nan 0.000 0.423 255 S N -0.010 115.652 115.700 -0.063 0.000 2.638 255 S HA 0.752 5.222 4.470 -0.000 0.000 0.298 255 S C 0.738 175.335 174.600 -0.006 0.000 1.111 255 S CA -0.812 57.360 58.200 -0.046 0.000 1.027 255 S CB 2.161 65.311 63.200 -0.084 0.000 1.064 255 S HN 0.268 nan 8.310 nan 0.000 0.525 256 M N 2.465 122.068 119.600 0.006 0.000 2.259 256 M HA 0.510 4.990 4.480 -0.000 0.000 0.304 256 M C -1.419 174.885 176.300 0.007 0.000 1.019 256 M CA -0.115 55.194 55.300 0.014 0.000 0.922 256 M CB 1.439 34.056 32.600 0.028 0.000 1.600 256 M HN 0.442 nan 8.290 nan 0.000 0.433 257 I N 4.013 124.585 120.570 0.004 0.000 2.390 257 I HA 0.378 4.548 4.170 -0.000 0.000 0.283 257 I C -0.209 175.911 176.117 0.004 0.000 1.016 257 I CA -0.932 60.368 61.300 0.000 0.000 1.151 257 I CB 1.170 39.165 38.000 -0.009 0.000 1.293 257 I HN 0.342 nan 8.210 nan 0.000 0.458 258 V N 4.343 124.262 119.914 0.008 0.000 3.264 258 V HA 0.350 4.470 4.120 -0.000 0.000 0.304 258 V C 1.091 177.188 176.094 0.005 0.000 1.086 258 V CA -0.766 61.539 62.300 0.009 0.000 1.090 258 V CB 1.213 33.044 31.823 0.014 0.000 1.112 258 V HN 0.839 nan 8.190 nan 0.000 0.472 259 A N 1.436 124.259 122.820 0.005 0.000 2.565 259 A HA 0.212 4.532 4.320 -0.000 0.000 0.237 259 A C 0.904 178.489 177.584 0.000 0.000 1.053 259 A CA 0.697 52.735 52.037 0.002 0.000 0.755 259 A CB -0.514 18.488 19.000 0.002 0.000 0.980 259 A HN 1.073 nan 8.150 nan 0.000 0.506 260 Q N -1.471 118.326 119.800 -0.004 0.000 2.324 260 Q HA -0.248 4.092 4.340 -0.000 0.000 0.200 260 Q C 0.540 176.534 176.000 -0.008 0.000 0.645 260 Q CA 0.757 56.556 55.803 -0.007 0.000 1.377 260 Q CB -2.241 26.495 28.738 -0.004 0.000 1.486 260 Q HN 1.479 nan 8.270 nan 0.000 0.796 261 A N 0.296 123.111 122.820 -0.007 0.000 2.313 261 A HA 0.692 5.012 4.320 -0.000 0.000 0.261 261 A C 0.614 178.187 177.584 -0.019 0.000 1.090 261 A CA 0.586 52.617 52.037 -0.009 0.000 0.807 261 A CB 0.732 19.729 19.000 -0.005 0.000 1.055 261 A HN 0.373 nan 8.150 nan 0.000 0.492 262 G N -0.336 108.449 108.800 -0.024 0.000 2.701 262 G HA2 0.560 4.520 3.960 -0.000 0.000 0.300 262 G HA3 0.560 4.520 3.960 -0.000 0.000 0.300 262 G C -1.029 173.845 174.900 -0.044 0.000 1.410 262 G CA -0.515 44.562 45.100 -0.037 0.000 1.014 262 G HN 0.652 nan 8.290 nan 0.000 0.509 263 I N 2.059 122.596 120.570 -0.056 0.000 2.354 263 I HA 0.531 4.700 4.170 -0.000 0.000 0.292 263 I C 0.913 176.971 176.117 -0.099 0.000 0.989 263 I CA -0.746 60.512 61.300 -0.071 0.000 1.188 263 I CB 1.857 39.814 38.000 -0.072 0.000 1.342 263 I HN 0.596 nan 8.210 nan 0.000 0.457 264 A N 4.531 127.288 122.820 -0.104 0.000 2.251 264 A HA 0.661 4.981 4.320 -0.000 0.000 0.278 264 A C 0.698 178.141 177.584 -0.235 0.000 1.206 264 A CA -0.106 51.846 52.037 -0.141 0.000 0.822 264 A CB -0.100 18.848 19.000 -0.085 0.000 1.187 264 A HN 0.810 nan 8.150 nan 0.000 0.504 265 G N -1.504 107.092 108.800 -0.341 0.000 2.441 265 G HA2 0.435 4.395 3.960 -0.000 0.000 0.243 265 G HA3 0.435 4.395 3.960 -0.000 0.000 0.243 265 G C 0.488 175.103 174.900 -0.475 0.000 1.281 265 G CA 0.661 45.432 45.100 -0.549 0.000 0.854 265 G HN 1.601 nan 8.290 nan 0.000 0.560 266 S N -0.508 114.960 115.700 -0.386 0.000 3.635 266 S HA -0.176 4.294 4.470 -0.000 0.000 0.328 266 S C 0.674 175.079 174.600 -0.326 0.000 1.135 266 S CA 1.166 59.134 58.200 -0.386 0.000 0.942 266 S CB -1.499 61.328 63.200 -0.621 0.000 0.930 266 S HN 0.971 nan 8.310 nan 0.000 0.512 267 T N 1.724 116.140 114.554 -0.229 0.000 2.824 267 T HA 0.474 4.824 4.350 -0.000 0.000 0.280 267 T C -0.006 174.634 174.700 -0.101 0.000 0.995 267 T CA -0.543 61.470 62.100 -0.146 0.000 1.009 267 T CB 1.132 69.923 68.868 -0.128 0.000 0.955 267 T HN 0.055 nan 8.240 nan 0.000 0.452 268 K N 2.607 122.964 120.400 -0.072 0.000 2.240 268 K HA 0.544 4.864 4.320 -0.000 0.000 0.271 268 K C -0.762 175.804 176.600 -0.057 0.000 1.018 268 K CA -0.419 55.833 56.287 -0.058 0.000 0.874 268 K CB 0.703 33.178 32.500 -0.042 0.000 1.098 268 K HN 0.338 nan 8.250 nan 0.000 0.458 269 I N 2.242 122.776 120.570 -0.060 0.000 2.359 269 I HA 0.321 4.491 4.170 -0.000 0.000 0.294 269 I C 0.965 177.043 176.117 -0.064 0.000 0.987 269 I CA 0.134 61.398 61.300 -0.060 0.000 1.225 269 I CB 1.626 39.590 38.000 -0.060 0.000 1.366 269 I HN 0.687 nan 8.210 nan 0.000 0.466 270 G N 5.235 113.999 108.800 -0.061 0.000 2.553 270 G HA2 0.175 4.135 3.960 -0.000 0.000 0.278 270 G HA3 0.175 4.135 3.960 -0.000 0.000 0.278 270 G C -0.094 174.738 174.900 -0.113 0.000 1.349 270 G CA -0.645 44.415 45.100 -0.067 0.000 1.037 270 G HN 0.637 nan 8.290 nan 0.000 0.508 271 N N -0.198 118.414 118.700 -0.147 0.000 2.515 271 N HA 0.172 4.912 4.740 -0.000 0.000 0.279 271 N C -0.295 175.035 175.510 -0.301 0.000 1.164 271 N CA -0.373 52.503 53.050 -0.290 0.000 0.982 271 N CB 0.591 38.873 38.487 -0.341 0.000 1.170 271 N HN 0.612 nan 8.380 nan 0.000 0.474 272 H N -2.070 116.887 119.070 -0.188 0.000 2.791 272 H HA -0.119 4.437 4.556 -0.000 0.000 0.302 272 H C -0.685 174.546 175.328 -0.162 0.000 1.198 272 H CA 0.234 56.144 56.048 -0.229 0.000 1.145 272 H CB -1.879 27.523 29.762 -0.599 0.000 1.385 272 H HN 0.174 nan 8.280 nan 0.000 0.409 273 V N 1.625 121.518 119.914 -0.036 0.000 2.481 273 V HA 0.342 4.462 4.120 -0.000 0.000 0.286 273 V C 1.098 177.203 176.094 0.018 0.000 1.042 273 V CA -0.425 61.874 62.300 -0.003 0.000 0.928 273 V CB 2.249 34.055 31.823 -0.028 0.000 0.986 273 V HN 0.186 nan 8.190 nan 0.000 0.462 274 I N 5.699 126.293 120.570 0.040 0.000 2.355 274 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 274 I C -0.467 175.671 176.117 0.035 0.000 0.999 274 I CA -0.238 61.085 61.300 0.038 0.000 1.163 274 I CB 1.495 39.523 38.000 0.047 0.000 1.316 274 I HN 0.432 nan 8.210 nan 0.000 0.454 275 I N 5.981 126.564 120.570 0.021 0.000 2.307 275 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 275 I C 1.095 177.225 176.117 0.022 0.000 1.021 275 I CA -0.250 61.061 61.300 0.018 0.000 1.224 275 I CB 1.142 39.143 38.000 0.001 0.000 1.376 275 I HN 0.610 nan 8.210 nan 0.000 0.470 276 G N 4.295 113.115 108.800 0.033 0.000 2.630 276 G HA2 0.297 4.257 3.960 -0.000 0.000 0.236 276 G HA3 0.297 4.257 3.960 -0.000 0.000 0.236 276 G C 0.506 175.420 174.900 0.023 0.000 1.248 276 G CA -0.353 44.767 45.100 0.032 0.000 0.844 276 G HN 0.757 nan 8.290 nan 0.000 0.588 277 G N -0.986 107.827 108.800 0.021 0.000 2.432 277 G HA2 0.370 4.330 3.960 -0.000 0.000 0.239 277 G HA3 0.370 4.330 3.960 -0.000 0.000 0.239 277 G C 0.578 175.487 174.900 0.015 0.000 1.291 277 G CA 0.436 45.545 45.100 0.015 0.000 0.863 277 G HN 0.909 nan 8.290 nan 0.000 0.560 278 Q N -1.283 118.522 119.800 0.008 0.000 2.305 278 Q HA -0.252 4.088 4.340 -0.000 0.000 0.203 278 Q C 1.141 177.146 176.000 0.007 0.000 0.663 278 Q CA 0.788 56.595 55.803 0.006 0.000 1.389 278 Q CB -1.672 27.072 28.738 0.009 0.000 1.566 278 Q HN 1.101 nan 8.270 nan 0.000 0.755 279 A N 0.511 123.337 122.820 0.011 0.000 2.425 279 A HA 0.562 4.882 4.320 -0.000 0.000 0.242 279 A C 0.687 178.272 177.584 0.001 0.000 1.077 279 A CA 0.729 52.774 52.037 0.013 0.000 0.781 279 A CB 0.486 19.498 19.000 0.020 0.000 1.020 279 A HN 0.358 nan 8.150 nan 0.000 0.494 280 G N -0.193 108.608 108.800 0.001 0.000 2.513 280 G HA2 0.583 4.543 3.960 -0.000 0.000 0.317 280 G HA3 0.583 4.543 3.960 -0.000 0.000 0.317 280 G C -1.011 173.882 174.900 -0.012 0.000 1.277 280 G CA -0.465 44.629 45.100 -0.009 0.000 0.955 280 G HN 0.640 nan 8.290 nan 0.000 0.484 281 I N 1.642 122.198 120.570 -0.023 0.000 2.447 281 I HA 0.238 4.408 4.170 -0.000 0.000 0.287 281 I C 0.561 176.658 176.117 -0.033 0.000 1.023 281 I CA -0.536 60.746 61.300 -0.030 0.000 1.083 281 I CB 2.335 40.310 38.000 -0.041 0.000 1.245 281 I HN 0.386 nan 8.210 nan 0.000 0.434 282 T N 3.786 118.328 114.554 -0.020 0.000 2.724 282 T HA 0.177 4.527 4.350 -0.000 0.000 0.324 282 T C 0.637 175.321 174.700 -0.027 0.000 1.071 282 T CA -0.257 61.837 62.100 -0.009 0.000 1.061 282 T CB 0.516 69.392 68.868 0.012 0.000 0.990 282 T HN 0.736 nan 8.240 nan 0.000 0.543 283 G N -0.795 107.998 108.800 -0.011 0.000 2.507 283 G HA2 0.368 4.328 3.960 -0.000 0.000 0.271 283 G HA3 0.368 4.328 3.960 -0.000 0.000 0.271 283 G C -0.118 174.796 174.900 0.024 0.000 1.189 283 G CA -0.588 44.472 45.100 -0.067 0.000 0.859 283 G HN 0.947 nan 8.290 nan 0.000 0.542 284 H N -1.806 117.252 119.070 -0.020 0.000 2.839 284 H HA -0.202 4.354 4.556 -0.000 0.000 0.298 284 H C 0.427 175.747 175.328 -0.013 0.000 1.224 284 H CA 1.411 57.452 56.048 -0.011 0.000 1.144 284 H CB -1.956 27.808 29.762 0.004 0.000 1.372 284 H HN 0.734 nan 8.280 nan 0.000 0.408 285 I N -3.442 117.145 120.570 0.028 0.000 3.206 285 I HA 0.662 4.832 4.170 -0.000 0.000 0.313 285 I C -0.032 176.074 176.117 -0.019 0.000 1.103 285 I CA -1.099 60.207 61.300 0.010 0.000 0.985 285 I CB 2.733 40.731 38.000 -0.004 0.000 1.240 285 I HN 0.100 nan 8.210 nan 0.000 0.464 286 C N 3.379 122.665 119.300 -0.024 0.000 2.507 286 C HA 0.729 5.189 4.460 -0.000 0.000 0.319 286 C C -0.690 174.269 174.990 -0.053 0.000 1.208 286 C CA -0.401 58.597 59.018 -0.034 0.000 1.619 286 C CB 1.202 28.931 27.740 -0.020 0.000 2.230 286 C HN 0.596 nan 8.230 nan 0.000 0.492 287 I N 5.169 125.704 120.570 -0.058 0.000 2.389 287 I HA 0.415 4.585 4.170 -0.000 0.000 0.288 287 I C 0.911 176.998 176.117 -0.050 0.000 0.999 287 I CA -0.184 61.071 61.300 -0.075 0.000 1.129 287 I CB 0.652 38.606 38.000 -0.077 0.000 1.288 287 I HN 0.887 nan 8.210 nan 0.000 0.444 288 A N 5.662 128.456 122.820 -0.043 0.000 2.366 288 A HA 0.214 4.533 4.320 -0.000 0.000 0.250 288 A C 0.153 177.751 177.584 0.025 0.000 1.099 288 A CA -0.303 51.734 52.037 0.001 0.000 0.794 288 A CB 0.141 19.154 19.000 0.023 0.000 1.056 288 A HN 0.667 nan 8.150 nan 0.000 0.499 289 D N 0.608 121.043 120.400 0.059 0.000 2.423 289 D HA 0.160 4.800 4.640 -0.000 0.000 0.238 289 D C 0.292 176.697 176.300 0.174 0.000 1.142 289 D CA 1.007 55.052 54.000 0.075 0.000 0.884 289 D CB -0.024 40.868 40.800 0.153 0.000 1.199 289 D HN 0.580 nan 8.370 nan 0.000 0.438 290 H N -1.393 117.749 119.070 0.121 0.000 2.756 290 H HA -0.144 4.412 4.556 -0.000 0.000 0.315 290 H C -0.630 174.763 175.328 0.109 0.000 1.210 290 H CA 0.089 56.207 56.048 0.117 0.000 1.150 290 H CB -1.708 28.105 29.762 0.086 0.000 1.463 290 H HN -0.002 nan 8.280 nan 0.000 0.427 291 V N 1.787 121.791 119.914 0.151 0.000 2.472 291 V HA 0.422 4.542 4.120 -0.000 0.000 0.290 291 V C 0.911 177.091 176.094 0.143 0.000 1.037 291 V CA -0.463 61.934 62.300 0.162 0.000 0.908 291 V CB 2.464 34.318 31.823 0.051 0.000 0.985 291 V HN 0.213 nan 8.190 nan 0.000 0.454 292 I N 5.101 125.789 120.570 0.197 0.000 2.418 292 I HA 0.454 4.624 4.170 -0.000 0.000 0.287 292 I C -0.396 175.830 176.117 0.183 0.000 1.008 292 I CA -0.330 61.055 61.300 0.142 0.000 1.104 292 I CB 1.845 39.902 38.000 0.095 0.000 1.264 292 I HN 0.471 nan 8.210 nan 0.000 0.438 293 M N 6.333 126.010 119.600 0.128 0.000 2.238 293 M HA 0.453 4.933 4.480 -0.000 0.000 0.350 293 M C -0.062 176.299 176.300 0.102 0.000 1.138 293 M CA -0.434 54.948 55.300 0.136 0.000 1.040 293 M CB 1.407 34.059 32.600 0.087 0.000 1.639 293 M HN 0.392 nan 8.290 nan 0.000 0.451 294 M N 1.722 121.394 119.600 0.120 0.000 2.207 294 M HA 0.320 4.800 4.480 -0.000 0.000 0.311 294 M C 0.513 176.859 176.300 0.077 0.000 1.127 294 M CA -0.195 55.162 55.300 0.095 0.000 1.181 294 M CB 0.043 32.724 32.600 0.135 0.000 1.409 294 M HN 0.811 nan 8.290 nan 0.000 0.461 295 A N 1.124 123.980 122.820 0.060 0.000 2.507 295 A HA 0.047 4.367 4.320 -0.000 0.000 0.235 295 A C 0.690 178.304 177.584 0.049 0.000 1.070 295 A CA 0.111 52.176 52.037 0.046 0.000 0.768 295 A CB -0.211 18.812 19.000 0.038 0.000 1.011 295 A HN 0.901 nan 8.150 nan 0.000 0.502 296 Q N -1.144 118.678 119.800 0.036 0.000 2.468 296 Q HA -0.167 4.173 4.340 -0.000 0.000 0.256 296 Q C -0.074 175.950 176.000 0.039 0.000 0.984 296 Q CA 1.086 56.908 55.803 0.032 0.000 1.110 296 Q CB -2.412 26.344 28.738 0.030 0.000 1.527 296 Q HN 0.803 nan 8.270 nan 0.000 0.535 297 T N 0.281 114.863 114.554 0.048 0.000 2.907 297 T HA 0.411 4.761 4.350 -0.000 0.000 0.298 297 T C 0.670 175.392 174.700 0.037 0.000 1.017 297 T CA 0.355 62.488 62.100 0.056 0.000 1.118 297 T CB 1.179 70.094 68.868 0.079 0.000 0.948 297 T HN 0.365 nan 8.240 nan 0.000 0.531 298 G N 1.898 110.720 108.800 0.036 0.000 2.671 298 G HA2 0.519 4.479 3.960 -0.000 0.000 0.318 298 G HA3 0.519 4.479 3.960 -0.000 0.000 0.318 298 G C -0.613 174.301 174.900 0.023 0.000 1.250 298 G CA -0.437 44.677 45.100 0.023 0.000 1.028 298 G HN 0.665 nan 8.290 nan 0.000 0.501 299 V N 2.876 122.796 119.914 0.010 0.000 2.385 299 V HA 0.322 4.442 4.120 -0.000 0.000 0.269 299 V C 1.297 177.390 176.094 -0.003 0.000 1.043 299 V CA 0.301 62.599 62.300 -0.003 0.000 0.906 299 V CB 0.988 32.794 31.823 -0.027 0.000 0.995 299 V HN 0.896 nan 8.190 nan 0.000 0.467 300 T N 1.622 116.178 114.554 0.003 0.000 2.969 300 T HA 0.321 4.671 4.350 -0.000 0.000 0.250 300 T C 0.537 175.241 174.700 0.008 0.000 1.021 300 T CA -0.132 61.974 62.100 0.009 0.000 1.003 300 T CB 0.460 69.338 68.868 0.017 0.000 1.040 300 T HN 0.442 nan 8.240 nan 0.000 0.492 301 K N 1.131 121.530 120.400 -0.000 0.000 2.346 301 K HA 0.744 5.064 4.320 -0.000 0.000 0.238 301 K C -0.349 176.236 176.600 -0.025 0.000 1.039 301 K CA -0.641 55.645 56.287 -0.003 0.000 0.861 301 K CB 1.629 34.133 32.500 0.005 0.000 1.278 301 K HN -0.020 nan 8.250 nan 0.000 0.460 302 S N 0.305 115.991 115.700 -0.023 0.000 2.584 302 S HA 0.299 4.769 4.470 -0.000 0.000 0.270 302 S C -0.027 174.526 174.600 -0.078 0.000 1.346 302 S CA -0.276 57.897 58.200 -0.044 0.000 1.018 302 S CB 0.057 63.244 63.200 -0.023 0.000 0.899 302 S HN 0.295 nan 8.310 nan 0.000 0.542 303 I N 1.843 122.338 120.570 -0.126 0.000 2.411 303 I HA 0.208 4.378 4.170 -0.000 0.000 0.284 303 I C 1.131 177.186 176.117 -0.103 0.000 1.012 303 I CA -0.277 60.903 61.300 -0.201 0.000 1.119 303 I CB 1.806 39.522 38.000 -0.474 0.000 1.261 303 I HN 0.800 nan 8.210 nan 0.000 0.448 304 T N -0.320 114.214 114.554 -0.032 0.000 3.015 304 T HA 0.166 4.516 4.350 -0.000 0.000 0.250 304 T C 0.609 175.335 174.700 0.044 0.000 1.057 304 T CA -0.079 62.026 62.100 0.009 0.000 1.066 304 T CB 0.083 68.963 68.868 0.021 0.000 0.959 304 T HN 0.470 nan 8.240 nan 0.000 0.488 305 S N 1.996 117.745 115.700 0.082 0.000 2.532 305 S HA 0.718 5.188 4.470 -0.000 0.000 0.301 305 S C -3.023 171.699 174.600 0.203 0.000 1.083 305 S CA -1.637 56.639 58.200 0.128 0.000 1.025 305 S CB 1.693 64.972 63.200 0.130 0.000 1.056 305 S HN 0.038 nan 8.310 nan 0.000 0.494 306 P HA 0.568 nan 4.420 nan 0.000 0.274 306 P C 0.629 178.097 177.300 0.280 0.000 1.264 306 P CA 0.445 63.684 63.100 0.231 0.000 0.795 306 P CB -0.001 31.799 31.700 0.167 0.000 1.064 307 G N -1.216 107.732 108.800 0.246 0.000 2.343 307 G HA2 0.053 4.012 3.960 -0.000 0.000 0.562 307 G HA3 0.053 4.012 3.960 -0.000 0.000 0.562 307 G C -1.570 173.396 174.900 0.111 0.000 1.269 307 G CA -0.890 44.273 45.100 0.106 0.000 1.011 307 G HN 0.417 nan 8.290 nan 0.000 0.498 308 I N 0.396 120.911 120.570 -0.092 0.000 2.396 308 I HA 0.580 4.750 4.170 -0.000 0.000 0.292 308 I C -0.409 175.600 176.117 -0.180 0.000 0.999 308 I CA -0.652 60.622 61.300 -0.043 0.000 1.310 308 I CB 0.578 38.504 38.000 -0.123 0.000 1.404 308 I HN 0.472 nan 8.210 nan 0.000 0.496 309 Y N 2.933 123.301 120.300 0.114 0.000 2.477 309 Y HA 0.742 5.292 4.550 -0.000 0.000 0.347 309 Y C 0.593 176.578 175.900 0.141 0.000 0.981 309 Y CA -0.649 57.526 58.100 0.126 0.000 1.033 309 Y CB 2.525 41.032 38.460 0.078 0.000 1.245 309 Y HN 0.720 nan 8.280 nan 0.000 0.455 310 G N -0.102 108.858 108.800 0.268 0.000 2.684 310 G HA2 0.606 4.566 3.960 -0.000 0.000 0.290 310 G HA3 0.606 4.566 3.960 -0.000 0.000 0.290 310 G C -0.534 174.439 174.900 0.123 0.000 1.425 310 G CA -0.383 44.832 45.100 0.192 0.000 0.822 310 G HN 1.192 nan 8.290 nan 0.000 0.482 311 G N -1.536 107.316 108.800 0.087 0.000 2.746 311 G HA2 0.489 4.449 3.960 -0.000 0.000 0.685 311 G HA3 0.489 4.449 3.960 -0.000 0.000 0.685 311 G C -0.165 174.765 174.900 0.052 0.000 1.350 311 G CA 0.132 45.264 45.100 0.053 0.000 0.837 311 G HN 2.295 nan 8.290 nan 0.000 0.564 312 A N 1.336 124.177 122.820 0.035 0.000 2.410 312 A HA 0.836 5.156 4.320 -0.000 0.000 0.289 312 A C -1.455 176.143 177.584 0.024 0.000 1.200 312 A CA -0.678 51.377 52.037 0.030 0.000 0.751 312 A CB 0.884 19.898 19.000 0.024 0.000 1.161 312 A HN 0.906 nan 8.150 nan 0.000 0.459 313 P HA 0.537 nan 4.420 nan 0.000 0.274 313 P C 0.042 177.372 177.300 0.050 0.000 1.246 313 P CA -0.362 62.758 63.100 0.033 0.000 0.795 313 P CB 0.704 32.422 31.700 0.030 0.000 1.006 314 A N 2.064 124.921 122.820 0.063 0.000 2.409 314 A HA 0.476 4.796 4.320 -0.000 0.000 0.262 314 A C 0.176 177.851 177.584 0.151 0.000 1.113 314 A CA -0.115 51.988 52.037 0.110 0.000 0.790 314 A CB -0.123 18.937 19.000 0.100 0.000 1.046 314 A HN 0.365 nan 8.150 nan 0.000 0.496 315 R N 1.594 122.205 120.500 0.186 0.000 2.771 315 R HA 0.468 4.808 4.340 -0.000 0.000 0.274 315 R C -3.173 173.225 176.300 0.162 0.000 0.987 315 R CA -2.387 53.827 56.100 0.189 0.000 0.908 315 R CB 1.192 31.541 30.300 0.083 0.000 1.213 315 R HN 0.370 nan 8.270 nan 0.000 0.468 316 P HA -0.059 nan 4.420 nan 0.000 0.261 316 P C 0.510 177.720 177.300 -0.151 0.000 1.183 316 P CA 0.326 63.227 63.100 -0.331 0.000 0.761 316 P CB 0.112 31.687 31.700 -0.209 0.000 0.785 317 Y N 4.108 124.245 120.300 -0.272 0.000 2.038 317 Y HA -0.395 4.155 4.550 -0.000 0.000 0.266 317 Y C 2.388 178.265 175.900 -0.039 0.000 1.220 317 Y CA 2.329 60.363 58.100 -0.111 0.000 1.107 317 Y CB -0.565 37.826 38.460 -0.115 0.000 0.932 317 Y HN 0.416 nan 8.280 nan 0.000 0.500 318 Q N 0.052 119.857 119.800 0.009 0.000 2.173 318 Q HA -0.321 4.019 4.340 -0.000 0.000 0.208 318 Q C 2.310 178.265 176.000 -0.075 0.000 0.989 318 Q CA 2.234 58.023 55.803 -0.022 0.000 0.872 318 Q CB -0.316 28.441 28.738 0.030 0.000 0.909 318 Q HN 0.761 nan 8.270 nan 0.000 0.420 319 E N -0.020 120.135 120.200 -0.076 0.000 2.051 319 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 319 E C 2.048 178.592 176.600 -0.092 0.000 0.991 319 E CA 1.409 57.773 56.400 -0.060 0.000 0.799 319 E CB -0.189 29.493 29.700 -0.030 0.000 0.748 319 E HN 0.528 nan 8.360 nan 0.000 0.449 320 I N -1.701 118.785 120.570 -0.141 0.000 2.761 320 I HA -0.118 4.052 4.170 -0.000 0.000 0.261 320 I C 2.393 178.384 176.117 -0.211 0.000 1.198 320 I CA 1.187 62.398 61.300 -0.148 0.000 1.482 320 I CB -0.509 37.427 38.000 -0.106 0.000 1.100 320 I HN 0.108 nan 8.210 nan 0.000 0.445 321 H N 1.789 120.589 119.070 -0.451 0.000 2.299 321 H HA -0.146 4.410 4.556 -0.000 0.000 0.302 321 H C 2.236 177.450 175.328 -0.190 0.000 1.078 321 H CA 1.994 57.806 56.048 -0.394 0.000 1.323 321 H CB 0.155 29.603 29.762 -0.523 0.000 1.381 321 H HN 0.257 nan 8.280 nan 0.000 0.498 322 R N 0.829 121.252 120.500 -0.128 0.000 2.127 322 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 322 R C 2.603 178.826 176.300 -0.128 0.000 1.134 322 R CA 1.602 57.635 56.100 -0.111 0.000 0.975 322 R CB -0.083 30.194 30.300 -0.039 0.000 0.865 322 R HN 0.508 nan 8.270 nan 0.000 0.447 323 Q N -0.989 118.738 119.800 -0.122 0.000 1.994 323 Q HA -0.084 4.256 4.340 -0.000 0.000 0.198 323 Q C 2.063 177.997 176.000 -0.111 0.000 0.976 323 Q CA 1.670 57.416 55.803 -0.095 0.000 0.828 323 Q CB -0.014 28.681 28.738 -0.071 0.000 0.894 323 Q HN 0.175 nan 8.270 nan 0.000 0.432 324 V N 1.454 121.285 119.914 -0.139 0.000 2.317 324 V HA -0.362 3.758 4.120 -0.000 0.000 0.251 324 V C 2.298 178.306 176.094 -0.142 0.000 1.065 324 V CA 1.983 64.206 62.300 -0.128 0.000 1.049 324 V CB -1.173 30.568 31.823 -0.137 0.000 0.651 324 V HN 0.434 nan 8.190 nan 0.000 0.450 325 A N 0.007 122.699 122.820 -0.212 0.000 1.849 325 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 325 A C 2.287 179.806 177.584 -0.108 0.000 1.202 325 A CA 2.112 54.039 52.037 -0.184 0.000 0.629 325 A CB -0.552 18.305 19.000 -0.238 0.000 0.834 325 A HN 0.454 nan 8.150 nan 0.000 0.447 326 K N -0.315 120.029 120.400 -0.094 0.000 2.063 326 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 326 K C 2.019 178.589 176.600 -0.050 0.000 1.048 326 K CA 1.394 57.644 56.287 -0.061 0.000 0.928 326 K CB -1.008 31.462 32.500 -0.051 0.000 0.713 326 K HN 0.372 nan 8.250 nan 0.000 0.442 327 V N 1.318 121.200 119.914 -0.054 0.000 2.343 327 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 327 V C 2.617 178.688 176.094 -0.038 0.000 1.051 327 V CA 1.703 63.979 62.300 -0.041 0.000 1.036 327 V CB -0.496 31.302 31.823 -0.041 0.000 0.654 327 V HN 0.322 nan 8.190 nan 0.000 0.451 328 R N 0.390 120.861 120.500 -0.047 0.000 2.092 328 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 328 R C 1.617 177.897 176.300 -0.033 0.000 1.119 328 R CA 1.673 57.749 56.100 -0.040 0.000 0.970 328 R CB -0.204 30.067 30.300 -0.048 0.000 0.864 328 R HN 0.518 nan 8.270 nan 0.000 0.440 329 N N 0.303 118.981 118.700 -0.036 0.000 2.389 329 N HA 0.065 4.805 4.740 -0.000 0.000 0.237 329 N C 0.876 176.372 175.510 -0.023 0.000 1.148 329 N CA -0.101 52.932 53.050 -0.028 0.000 0.854 329 N CB 0.192 38.660 38.487 -0.031 0.000 1.115 329 N HN 0.208 nan 8.380 nan 0.000 0.492 330 L N 0.056 121.266 121.223 -0.022 0.000 2.072 330 L HA 0.054 4.394 4.340 -0.000 0.000 0.205 330 L C -0.634 176.227 176.870 -0.013 0.000 1.079 330 L CA 0.941 55.771 54.840 -0.017 0.000 0.752 330 L CB -1.062 40.987 42.059 -0.017 0.000 0.906 330 L HN 0.219 nan 8.230 nan 0.000 0.436 331 P HA -0.187 nan 4.420 nan 0.000 0.215 331 P C 1.456 178.751 177.300 -0.009 0.000 1.153 331 P CA 1.275 64.369 63.100 -0.010 0.000 0.853 331 P CB -0.083 31.612 31.700 -0.009 0.000 0.788 332 R N -0.514 119.980 120.500 -0.010 0.000 2.120 332 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 332 R C 1.991 178.286 176.300 -0.009 0.000 1.123 332 R CA 1.009 57.103 56.100 -0.009 0.000 0.975 332 R CB -0.843 29.451 30.300 -0.011 0.000 0.866 332 R HN 0.109 nan 8.270 nan 0.000 0.446 333 L N 0.854 122.070 121.223 -0.011 0.000 2.291 333 L HA -0.044 4.296 4.340 -0.000 0.000 0.214 333 L C 2.063 178.928 176.870 -0.008 0.000 1.120 333 L CA 1.531 56.365 54.840 -0.010 0.000 0.799 333 L CB -0.140 41.912 42.059 -0.012 0.000 0.925 333 L HN 0.218 nan 8.230 nan 0.000 0.446 334 E N -0.642 119.553 120.200 -0.008 0.000 2.086 334 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 334 E C 1.846 178.443 176.600 -0.005 0.000 0.975 334 E CA 0.754 57.150 56.400 -0.006 0.000 0.813 334 E CB 0.077 29.773 29.700 -0.006 0.000 0.768 334 E HN 0.527 nan 8.360 nan 0.000 0.457 335 E N 0.250 120.446 120.200 -0.005 0.000 2.265 335 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 335 E C 2.048 178.646 176.600 -0.004 0.000 0.996 335 E CA 0.503 56.900 56.400 -0.005 0.000 0.832 335 E CB -0.024 29.673 29.700 -0.005 0.000 0.756 335 E HN 0.080 nan 8.360 nan 0.000 0.491 336 R N 0.379 120.876 120.500 -0.005 0.000 2.189 336 R HA -0.029 4.311 4.340 -0.000 0.000 0.218 336 R C 1.804 178.101 176.300 -0.004 0.000 1.074 336 R CA 0.708 56.806 56.100 -0.005 0.000 0.991 336 R CB 0.157 30.454 30.300 -0.006 0.000 0.883 336 R HN 0.177 nan 8.270 nan 0.000 0.457 337 I N -0.718 119.849 120.570 -0.004 0.000 2.729 337 I HA 0.017 4.187 4.170 -0.000 0.000 0.256 337 I C 2.355 178.470 176.117 -0.003 0.000 1.115 337 I CA 0.603 61.901 61.300 -0.004 0.000 1.446 337 I CB -0.221 37.776 38.000 -0.004 0.000 1.176 337 I HN 0.107 nan 8.210 nan 0.000 0.446 338 A N 1.191 124.009 122.820 -0.003 0.000 1.892 338 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 338 A C 2.467 180.050 177.584 -0.002 0.000 1.188 338 A CA 2.325 54.360 52.037 -0.003 0.000 0.631 338 A CB -0.933 18.065 19.000 -0.003 0.000 0.822 338 A HN 0.427 nan 8.150 nan 0.000 0.447 339 A N -1.359 121.459 122.820 -0.003 0.000 2.014 339 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 339 A C 2.067 179.650 177.584 -0.002 0.000 1.163 339 A CA 1.485 53.521 52.037 -0.002 0.000 0.652 339 A CB -0.426 18.573 19.000 -0.002 0.000 0.808 339 A HN 0.552 nan 8.150 nan 0.000 0.449 340 L N -0.064 121.157 121.223 -0.002 0.000 2.109 340 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 340 L C 2.120 178.989 176.870 -0.002 0.000 1.086 340 L CA 1.861 56.700 54.840 -0.002 0.000 0.760 340 L CB -0.426 41.631 42.059 -0.002 0.000 0.910 340 L HN 0.464 nan 8.230 nan 0.000 0.437 341 E N -0.636 119.563 120.200 -0.002 0.000 2.150 341 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 341 E C 2.036 178.635 176.600 -0.001 0.000 0.985 341 E CA 0.926 57.325 56.400 -0.002 0.000 0.814 341 E CB -0.049 29.650 29.700 -0.002 0.000 0.752 341 E HN 0.401 nan 8.360 nan 0.000 0.466 342 K N 0.855 121.254 120.400 -0.002 0.000 2.211 342 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 342 K C 0.525 177.125 176.600 -0.001 0.000 1.047 342 K CA 0.543 56.829 56.287 -0.001 0.000 0.935 342 K CB -0.041 32.458 32.500 -0.001 0.000 0.728 342 K HN 0.070 nan 8.250 nan 0.000 0.452 343 L N 2.313 123.535 121.223 -0.001 0.000 2.451 343 L HA 0.054 4.394 4.340 -0.000 0.000 0.272 343 L C -0.397 176.473 176.870 -0.001 0.000 1.258 343 L CA -0.344 54.495 54.840 -0.001 0.000 1.132 343 L CB 0.504 42.562 42.059 -0.001 0.000 1.361 343 L HN -0.066 nan 8.230 nan 0.000 0.438 344 V N 4.153 124.066 119.914 -0.001 0.000 2.289 344 V HA 0.356 4.476 4.120 -0.000 0.000 0.272 344 V C -0.564 175.530 176.094 -0.001 0.000 1.026 344 V CA -0.343 61.957 62.300 -0.001 0.000 0.807 344 V CB 1.200 33.022 31.823 -0.001 0.000 1.044 344 V HN 0.577 nan 8.190 nan 0.000 0.443 345 Q N 5.041 124.841 119.800 -0.001 0.000 2.353 345 Q HA 0.586 4.926 4.340 -0.000 0.000 0.268 345 Q C -0.248 175.752 176.000 -0.001 0.000 1.045 345 Q CA -0.551 55.251 55.803 -0.001 0.000 0.811 345 Q CB 2.215 30.952 28.738 -0.001 0.000 1.305 345 Q HN 0.823 nan 8.270 nan 0.000 0.447 346 K N 0.000 120.400 120.400 -0.000 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 346 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 346 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543