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 2qap_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSRVTVLQSQ LPAYNRLKTP YESELIATVK KLTTPGKGLL AADESIGSCT DATA SEQUENCE KRFQPIGLSN TEEHRRQYRA LMLEAEGFEQ YISGVILHDE TVGQKASNGQ DATA SEQUENCE TFPEYLTARG VVPGIKTDMG LCPLLEGAEG EQMTEGLDGY VKRASAYYKK DATA SEQUENCE GCRFCKWRNV YKIQNGTVSE SAVRFNAETL ARYAILSQMS GLVPIVEPEV DATA SEQUENCE MIDGKHDIDT CQRVSEHVWR EVVAALQRHG VIWEGCLLKP NMVVPGAESG DATA SEQUENCE KTAAPEQVAH YTVMTLARTM PAMLPGVMFL SGGLSEVQAS EYLNAINNSP DATA SEQUENCE LPRPYFLSFS YARALQSSAL KAWGGKESGL AAGRRAFLHR ARMNSMAQLG DATA SEQUENCE KYKRSDDD 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 S N 3.630 119.329 115.700 -0.001 0.000 2.562 2 S HA 0.500 4.970 4.470 -0.001 0.000 0.281 2 S C -0.259 174.340 174.600 -0.003 0.000 1.333 2 S CA -0.449 57.749 58.200 -0.002 0.000 1.052 2 S CB 0.700 63.898 63.200 -0.002 0.000 0.884 2 S HN 0.215 nan 8.310 nan 0.000 0.506 3 R N 0.806 121.303 120.500 -0.004 0.000 2.787 3 R HA 0.796 5.135 4.340 -0.001 0.000 0.271 3 R C -0.975 175.320 176.300 -0.008 0.000 0.993 3 R CA -0.926 55.171 56.100 -0.006 0.000 0.993 3 R CB 1.655 31.951 30.300 -0.007 0.000 1.155 3 R HN 0.595 nan 8.270 nan 0.000 0.486 4 V N 0.522 120.430 119.914 -0.011 0.000 2.891 4 V HA 0.331 4.450 4.120 -0.001 0.000 0.304 4 V C -1.099 174.984 176.094 -0.019 0.000 1.171 4 V CA -0.434 61.858 62.300 -0.013 0.000 0.943 4 V CB 2.693 34.509 31.823 -0.012 0.000 1.037 4 V HN 0.809 nan 8.190 nan 0.000 0.427 5 T N 6.225 120.766 114.554 -0.021 0.000 2.733 5 T HA 0.622 4.971 4.350 -0.001 0.000 0.294 5 T C -0.173 174.508 174.700 -0.032 0.000 0.956 5 T CA 0.006 62.089 62.100 -0.028 0.000 0.987 5 T CB 0.975 69.827 68.868 -0.027 0.000 0.920 5 T HN 1.145 nan 8.240 nan 0.000 0.470 6 V N 1.905 121.793 119.914 -0.042 0.000 3.155 6 V HA 0.702 4.822 4.120 -0.001 0.000 0.313 6 V C -0.421 175.635 176.094 -0.063 0.000 1.162 6 V CA -1.477 60.796 62.300 -0.045 0.000 1.048 6 V CB 1.320 33.118 31.823 -0.041 0.000 1.092 6 V HN 0.725 nan 8.190 nan 0.000 0.447 7 L N 1.159 122.346 121.223 -0.060 0.000 2.380 7 L HA 0.323 4.662 4.340 -0.001 0.000 0.273 7 L C 1.806 178.610 176.870 -0.109 0.000 1.138 7 L CA 0.098 54.894 54.840 -0.073 0.000 0.832 7 L CB 1.103 43.131 42.059 -0.051 0.000 1.124 7 L HN 0.973 nan 8.230 nan 0.000 0.454 8 Q N 1.364 121.067 119.800 -0.162 0.000 2.181 8 Q HA -0.207 4.132 4.340 -0.001 0.000 0.205 8 Q C 1.885 177.781 176.000 -0.175 0.000 0.980 8 Q CA 1.974 57.598 55.803 -0.298 0.000 0.862 8 Q CB 0.148 28.657 28.738 -0.383 0.000 0.905 8 Q HN 0.889 nan 8.270 nan 0.000 0.429 9 S N -0.641 115.013 115.700 -0.077 0.000 2.507 9 S HA -0.126 4.343 4.470 -0.001 0.000 0.235 9 S C 1.379 175.978 174.600 -0.001 0.000 0.988 9 S CA 0.861 59.056 58.200 -0.010 0.000 0.944 9 S CB -0.004 63.189 63.200 -0.012 0.000 0.762 9 S HN 0.461 nan 8.310 nan 0.000 0.526 10 Q N 0.171 119.959 119.800 -0.021 0.000 2.360 10 Q HA 0.360 4.700 4.340 -0.001 0.000 0.202 10 Q C -0.257 175.749 176.000 0.010 0.000 0.915 10 Q CA 0.020 55.817 55.803 -0.010 0.000 0.943 10 Q CB 0.146 28.872 28.738 -0.021 0.000 1.064 10 Q HN 0.555 nan 8.270 nan 0.000 0.511 11 L N 1.116 122.358 121.223 0.031 0.000 2.312 11 L HA 0.202 4.541 4.340 -0.001 0.000 0.281 11 L C -1.683 175.274 176.870 0.146 0.000 1.070 11 L CA -1.887 53.008 54.840 0.092 0.000 0.805 11 L CB 0.859 42.991 42.059 0.122 0.000 1.174 11 L HN -0.145 nan 8.230 nan 0.000 0.434 12 P HA -0.207 nan 4.420 nan 0.000 0.216 12 P C 1.153 178.486 177.300 0.054 0.000 1.150 12 P CA 1.245 64.380 63.100 0.059 0.000 0.843 12 P CB 0.288 32.008 31.700 0.034 0.000 0.787 13 A N -2.416 120.448 122.820 0.072 0.000 2.209 13 A HA -0.087 4.232 4.320 -0.001 0.000 0.212 13 A C 0.465 177.880 177.584 -0.281 0.000 1.158 13 A CA 0.822 52.794 52.037 -0.108 0.000 0.742 13 A CB -1.122 17.761 19.000 -0.195 0.000 0.790 13 A HN 0.202 nan 8.150 nan 0.000 0.472 14 Y N 0.274 120.571 120.300 -0.006 0.000 2.685 14 Y HA 0.184 4.733 4.550 -0.001 0.000 0.339 14 Y C 1.048 176.940 175.900 -0.013 0.000 0.961 14 Y CA -0.430 57.666 58.100 -0.007 0.000 1.330 14 Y CB -0.614 37.841 38.460 -0.008 0.000 1.269 14 Y HN 0.644 nan 8.280 nan 0.000 0.566 15 N N -0.656 118.080 118.700 0.061 0.000 2.280 15 N HA 0.031 4.770 4.740 -0.001 0.000 0.192 15 N C 0.670 176.183 175.510 0.004 0.000 1.109 15 N CA -0.436 52.629 53.050 0.026 0.000 0.855 15 N CB 0.402 38.887 38.487 -0.004 0.000 0.974 15 N HN 0.158 nan 8.380 nan 0.000 0.482 16 R N 1.278 121.782 120.500 0.007 0.000 2.522 16 R HA 0.032 4.372 4.340 -0.001 0.000 0.284 16 R C -0.173 176.120 176.300 -0.012 0.000 1.032 16 R CA -0.536 55.559 56.100 -0.008 0.000 1.049 16 R CB 0.380 30.681 30.300 0.001 0.000 0.956 16 R HN 0.213 nan 8.270 nan 0.000 0.422 17 L N 4.269 125.469 121.223 -0.038 0.000 2.525 17 L HA -0.008 4.331 4.340 -0.001 0.000 0.278 17 L C -0.455 176.401 176.870 -0.023 0.000 1.218 17 L CA 1.292 56.109 54.840 -0.039 0.000 0.878 17 L CB 0.359 42.376 42.059 -0.069 0.000 1.127 17 L HN 0.566 nan 8.230 nan 0.000 0.492 18 K N 3.572 123.962 120.400 -0.017 0.000 2.425 18 K HA 0.439 4.759 4.320 -0.001 0.000 0.259 18 K C -0.753 175.835 176.600 -0.020 0.000 0.978 18 K CA -0.453 55.826 56.287 -0.013 0.000 0.883 18 K CB 1.470 33.964 32.500 -0.009 0.000 1.110 18 K HN 0.680 nan 8.250 nan 0.000 0.436 19 T N 1.990 116.533 114.554 -0.018 0.000 2.952 19 T HA 0.333 4.682 4.350 -0.001 0.000 0.305 19 T C -2.284 172.380 174.700 -0.059 0.000 1.064 19 T CA -1.878 60.209 62.100 -0.021 0.000 1.008 19 T CB 1.377 70.272 68.868 0.046 0.000 1.078 19 T HN 0.161 nan 8.240 nan 0.000 0.459 20 P HA 0.055 nan 4.420 nan 0.000 0.228 20 P C 0.223 177.388 177.300 -0.225 0.000 1.151 20 P CA 0.667 63.625 63.100 -0.235 0.000 0.770 20 P CB -0.025 31.456 31.700 -0.365 0.000 0.786 21 Y N -0.724 119.550 120.300 -0.044 0.000 2.490 21 Y HA 0.052 4.601 4.550 -0.001 0.000 0.281 21 Y C 2.215 178.108 175.900 -0.012 0.000 1.174 21 Y CA -0.075 58.006 58.100 -0.031 0.000 1.295 21 Y CB -0.695 37.727 38.460 -0.063 0.000 1.062 21 Y HN 0.080 nan 8.280 nan 0.000 0.522 22 E N 0.227 120.487 120.200 0.100 0.000 2.048 22 E HA -0.249 4.100 4.350 -0.001 0.000 0.202 22 E C 2.096 178.733 176.600 0.061 0.000 1.021 22 E CA 2.051 58.489 56.400 0.063 0.000 0.825 22 E CB 0.000 29.717 29.700 0.027 0.000 0.756 22 E HN 0.357 nan 8.360 nan 0.000 0.454 23 S N 0.249 115.981 115.700 0.053 0.000 2.374 23 S HA -0.240 4.230 4.470 -0.001 0.000 0.227 23 S C 1.883 176.521 174.600 0.063 0.000 1.037 23 S CA 1.555 59.782 58.200 0.046 0.000 1.024 23 S CB -0.315 62.906 63.200 0.035 0.000 0.861 23 S HN 0.358 nan 8.310 nan 0.000 0.456 24 E N 0.750 121.013 120.200 0.105 0.000 2.106 24 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 24 E C 1.951 178.610 176.600 0.098 0.000 0.984 24 E CA 0.690 57.165 56.400 0.124 0.000 0.806 24 E CB -0.122 29.708 29.700 0.217 0.000 0.750 24 E HN 0.435 nan 8.360 nan 0.000 0.458 25 L N 0.554 121.834 121.223 0.096 0.000 2.046 25 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 25 L C 2.470 179.357 176.870 0.029 0.000 1.077 25 L CA 0.955 55.830 54.840 0.059 0.000 0.747 25 L CB -0.319 41.766 42.059 0.044 0.000 0.896 25 L HN 0.248 nan 8.230 nan 0.000 0.432 26 I N -0.235 120.351 120.570 0.027 0.000 2.315 26 I HA -0.248 3.921 4.170 -0.001 0.000 0.248 26 I C 2.769 178.883 176.117 -0.005 0.000 1.117 26 I CA 1.042 62.347 61.300 0.009 0.000 1.404 26 I CB -0.435 37.573 38.000 0.013 0.000 1.071 26 I HN 0.193 nan 8.210 nan 0.000 0.419 27 A N 0.316 123.140 122.820 0.007 0.000 1.930 27 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 27 A C 2.365 179.937 177.584 -0.020 0.000 1.175 27 A CA 2.254 54.288 52.037 -0.005 0.000 0.627 27 A CB -0.950 18.058 19.000 0.013 0.000 0.815 27 A HN 0.359 nan 8.150 nan 0.000 0.443 28 T N -0.503 114.049 114.554 -0.004 0.000 2.821 28 T HA -0.079 4.270 4.350 -0.001 0.000 0.267 28 T C 1.850 176.506 174.700 -0.073 0.000 1.046 28 T CA 1.406 63.497 62.100 -0.015 0.000 1.139 28 T CB -0.289 68.601 68.868 0.037 0.000 0.871 28 T HN 0.148 nan 8.240 nan 0.000 0.454 29 V N 1.590 121.463 119.914 -0.069 0.000 2.343 29 V HA -0.164 3.955 4.120 -0.001 0.000 0.247 29 V C 2.503 178.509 176.094 -0.148 0.000 1.051 29 V CA 1.604 63.840 62.300 -0.107 0.000 1.036 29 V CB -0.495 31.290 31.823 -0.064 0.000 0.654 29 V HN 0.446 nan 8.190 nan 0.000 0.451 30 K N 0.284 120.613 120.400 -0.118 0.000 2.063 30 K HA -0.240 4.080 4.320 -0.001 0.000 0.208 30 K C 2.189 178.676 176.600 -0.189 0.000 1.048 30 K CA 1.704 57.905 56.287 -0.143 0.000 0.928 30 K CB -0.107 32.336 32.500 -0.095 0.000 0.713 30 K HN 0.431 nan 8.250 nan 0.000 0.442 31 K N 0.378 120.684 120.400 -0.157 0.000 2.097 31 K HA -0.076 4.243 4.320 -0.001 0.000 0.205 31 K C 1.965 178.425 176.600 -0.233 0.000 1.050 31 K CA 1.142 57.329 56.287 -0.167 0.000 0.938 31 K CB -0.044 32.386 32.500 -0.115 0.000 0.718 31 K HN 0.187 nan 8.250 nan 0.000 0.442 32 L N 1.036 122.100 121.223 -0.265 0.000 2.552 32 L HA -0.033 4.306 4.340 -0.001 0.000 0.227 32 L C 1.220 177.848 176.870 -0.404 0.000 1.146 32 L CA 0.717 55.359 54.840 -0.329 0.000 0.858 32 L CB -0.337 41.493 42.059 -0.382 0.000 0.969 32 L HN 0.250 nan 8.230 nan 0.000 0.451 33 T N -4.442 109.784 114.554 -0.547 0.000 3.313 33 T HA 0.174 4.523 4.350 -0.001 0.000 0.263 33 T C 0.369 174.313 174.700 -1.259 0.000 0.983 33 T CA -0.409 60.986 62.100 -1.176 0.000 0.963 33 T CB -0.136 68.274 68.868 -0.762 0.000 1.141 33 T HN -0.137 nan 8.240 nan 0.000 0.526 34 T N 4.935 119.045 114.554 -0.739 0.000 2.794 34 T HA 0.333 4.682 4.350 -0.001 0.000 0.296 34 T C -2.508 172.065 174.700 -0.212 0.000 0.949 34 T CA -0.955 60.912 62.100 -0.389 0.000 1.101 34 T CB 0.766 69.508 68.868 -0.211 0.000 0.905 34 T HN 0.177 nan 8.240 nan 0.000 0.516 35 P HA 0.153 nan 4.420 nan 0.000 0.262 35 P C 1.030 178.452 177.300 0.203 0.000 1.182 35 P CA 0.899 64.132 63.100 0.221 0.000 0.761 35 P CB 0.236 32.015 31.700 0.132 0.000 0.795 36 G N 1.660 110.629 108.800 0.283 0.000 2.159 36 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.256 36 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.256 36 G C -0.027 175.041 174.900 0.279 0.000 0.977 36 G CA -0.030 45.216 45.100 0.243 0.000 0.652 36 G HN 0.549 nan 8.290 nan 0.000 0.531 37 K N -0.376 120.184 120.400 0.266 0.000 2.385 37 K HA 0.689 5.009 4.320 -0.001 0.000 0.248 37 K C 0.367 176.946 176.600 -0.034 0.000 0.955 37 K CA -0.318 56.060 56.287 0.152 0.000 0.816 37 K CB 2.260 34.768 32.500 0.014 0.000 1.250 37 K HN 0.355 nan 8.250 nan 0.000 0.434 38 G N 1.017 109.533 108.800 -0.473 0.000 3.086 38 G HA2 0.642 4.601 3.960 -0.001 0.000 0.282 38 G HA3 0.642 4.601 3.960 -0.001 0.000 0.282 38 G C -1.341 173.090 174.900 -0.781 0.000 1.343 38 G CA -0.837 43.456 45.100 -1.345 0.000 0.895 38 G HN 0.337 nan 8.290 nan 0.000 0.557 39 L N 0.040 120.832 121.223 -0.718 0.000 2.334 39 L HA 0.575 4.914 4.340 -0.001 0.000 0.273 39 L C -0.855 176.031 176.870 0.027 0.000 1.013 39 L CA -0.936 53.772 54.840 -0.220 0.000 0.816 39 L CB 1.935 43.901 42.059 -0.156 0.000 1.278 39 L HN 0.378 nan 8.230 nan 0.000 0.431 40 L N 2.658 123.991 121.223 0.183 0.000 2.272 40 L HA 0.647 4.986 4.340 -0.001 0.000 0.289 40 L C -0.059 176.936 176.870 0.208 0.000 1.032 40 L CA -0.160 54.850 54.840 0.283 0.000 0.810 40 L CB 1.217 43.498 42.059 0.369 0.000 1.205 40 L HN 0.650 nan 8.230 nan 0.000 0.422 41 A N 4.867 127.808 122.820 0.202 0.000 2.366 41 A HA 0.719 5.039 4.320 -0.001 0.000 0.322 41 A C 0.435 178.079 177.584 0.100 0.000 1.397 41 A CA 0.090 52.219 52.037 0.153 0.000 0.984 41 A CB 0.176 19.279 19.000 0.172 0.000 1.149 41 A HN 1.114 nan 8.150 nan 0.000 0.540 42 A N 2.939 125.785 122.820 0.044 0.000 2.793 42 A HA 0.376 4.695 4.320 -0.001 0.000 0.301 42 A C 0.462 178.051 177.584 0.008 0.000 1.172 42 A CA 0.146 52.167 52.037 -0.026 0.000 0.973 42 A CB -0.107 18.808 19.000 -0.141 0.000 1.164 42 A HN 0.731 nan 8.150 nan 0.000 0.542 43 D N -0.361 120.072 120.400 0.054 0.000 2.395 43 D HA 0.083 4.722 4.640 -0.001 0.000 0.226 43 D C -0.378 175.996 176.300 0.125 0.000 1.146 43 D CA -0.131 53.931 54.000 0.102 0.000 0.830 43 D CB -0.038 40.797 40.800 0.059 0.000 0.958 43 D HN 0.332 nan 8.370 nan 0.000 0.501 44 E N 1.006 121.238 120.200 0.054 0.000 2.437 44 E HA 0.131 4.480 4.350 -0.001 0.000 0.263 44 E C 0.612 177.141 176.600 -0.118 0.000 1.030 44 E CA -0.111 56.290 56.400 0.002 0.000 0.934 44 E CB 0.549 30.255 29.700 0.011 0.000 0.943 44 E HN 0.274 nan 8.360 nan 0.000 0.444 45 S N 1.813 117.452 115.700 -0.102 0.000 2.600 45 S HA 0.149 4.618 4.470 -0.001 0.000 0.265 45 S C 1.208 175.642 174.600 -0.276 0.000 1.325 45 S CA -0.620 57.481 58.200 -0.165 0.000 1.002 45 S CB 0.460 63.640 63.200 -0.033 0.000 0.921 45 S HN 0.531 nan 8.310 nan 0.000 0.554 46 I N 1.589 121.994 120.570 -0.275 0.000 2.226 46 I HA -0.082 4.087 4.170 -0.001 0.000 0.245 46 I C 2.702 178.721 176.117 -0.163 0.000 1.100 46 I CA 1.531 62.706 61.300 -0.208 0.000 1.374 46 I CB -1.140 36.800 38.000 -0.101 0.000 1.057 46 I HN 0.921 nan 8.210 nan 0.000 0.413 47 G N 0.627 109.359 108.800 -0.113 0.000 2.418 47 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.217 47 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.217 47 G C 1.802 176.624 174.900 -0.130 0.000 1.158 47 G CA 1.038 46.080 45.100 -0.097 0.000 0.771 47 G HN 0.511 nan 8.290 nan 0.000 0.545 48 S N -0.010 115.605 115.700 -0.143 0.000 2.400 48 S HA -0.181 4.288 4.470 -0.001 0.000 0.232 48 S C 2.234 176.680 174.600 -0.256 0.000 1.025 48 S CA 1.411 59.518 58.200 -0.154 0.000 0.993 48 S CB -0.962 62.165 63.200 -0.122 0.000 0.808 48 S HN 0.344 nan 8.310 nan 0.000 0.478 49 C N 1.780 120.847 119.300 -0.389 0.000 2.419 49 C HA -0.012 4.447 4.460 -0.001 0.000 0.283 49 C C 2.971 177.589 174.990 -0.620 0.000 1.373 49 C CA 1.077 59.627 59.018 -0.780 0.000 1.781 49 C CB -1.970 25.165 27.740 -1.009 0.000 1.886 49 C HN 0.683 nan 8.230 nan 0.000 0.520 50 T N 0.595 114.973 114.554 -0.294 0.000 2.652 50 T HA -0.241 4.108 4.350 -0.001 0.000 0.267 50 T C 1.930 176.578 174.700 -0.088 0.000 1.039 50 T CA 1.702 63.724 62.100 -0.129 0.000 1.153 50 T CB -0.195 68.628 68.868 -0.076 0.000 0.863 50 T HN 0.647 nan 8.240 nan 0.000 0.428 51 K N 0.554 120.892 120.400 -0.104 0.000 2.228 51 K HA 0.050 4.370 4.320 -0.001 0.000 0.202 51 K C 2.486 179.050 176.600 -0.060 0.000 1.051 51 K CA 0.585 56.835 56.287 -0.062 0.000 0.960 51 K CB 0.014 32.481 32.500 -0.055 0.000 0.743 51 K HN 0.128 nan 8.250 nan 0.000 0.458 52 R N -0.264 120.153 120.500 -0.139 0.000 2.090 52 R HA -0.038 4.302 4.340 -0.001 0.000 0.228 52 R C 1.676 178.011 176.300 0.060 0.000 1.110 52 R CA 1.242 57.274 56.100 -0.113 0.000 0.973 52 R CB -0.133 30.000 30.300 -0.278 0.000 0.869 52 R HN 0.231 nan 8.270 nan 0.000 0.440 53 F N 0.420 120.297 119.950 -0.121 0.000 2.780 53 F HA -0.047 4.479 4.527 -0.002 0.000 0.299 53 F C 2.590 178.340 175.800 -0.082 0.000 1.146 53 F CA -0.431 57.501 58.000 -0.114 0.000 1.428 53 F CB 0.142 39.085 39.000 -0.095 0.000 1.115 53 F HN 0.194 nan 8.300 nan 0.000 0.583 54 Q N 2.045 121.913 119.800 0.113 0.000 2.030 54 Q HA -0.176 4.163 4.340 -0.001 0.000 0.204 54 Q C -0.789 175.225 176.000 0.022 0.000 0.986 54 Q CA 1.926 57.758 55.803 0.049 0.000 0.843 54 Q CB -1.517 27.233 28.738 0.021 0.000 0.904 54 Q HN 0.217 nan 8.270 nan 0.000 0.420 55 P HA -0.125 nan 4.420 nan 0.000 0.216 55 P C 1.364 178.654 177.300 -0.017 0.000 1.150 55 P CA 1.708 64.811 63.100 0.006 0.000 0.843 55 P CB -0.409 31.302 31.700 0.019 0.000 0.787 56 I N -5.631 114.921 120.570 -0.030 0.000 3.684 56 I HA 0.348 4.518 4.170 -0.001 0.000 0.304 56 I C 0.971 177.002 176.117 -0.144 0.000 1.278 56 I CA 0.438 61.676 61.300 -0.102 0.000 1.272 56 I CB -1.016 36.887 38.000 -0.161 0.000 1.029 56 I HN 0.005 nan 8.210 nan 0.000 0.458 57 G N 2.539 111.286 108.800 -0.088 0.000 2.246 57 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.273 57 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.273 57 G C -0.407 174.415 174.900 -0.131 0.000 1.055 57 G CA 0.445 45.492 45.100 -0.088 0.000 0.851 57 G HN 0.461 nan 8.290 nan 0.000 0.500 58 L N 1.777 122.912 121.223 -0.147 0.000 2.305 58 L HA 0.743 5.082 4.340 -0.001 0.000 0.284 58 L C 0.839 177.726 176.870 0.028 0.000 1.013 58 L CA -0.357 54.343 54.840 -0.233 0.000 0.819 58 L CB 1.459 43.168 42.059 -0.583 0.000 1.227 58 L HN 0.602 nan 8.230 nan 0.000 0.417 59 S N 2.845 118.629 115.700 0.141 0.000 2.560 59 S HA 0.120 4.589 4.470 -0.001 0.000 0.284 59 S C 0.208 175.043 174.600 0.391 0.000 1.327 59 S CA -0.436 57.905 58.200 0.236 0.000 1.055 59 S CB 0.177 63.488 63.200 0.185 0.000 0.868 59 S HN 0.721 nan 8.310 nan 0.000 0.506 60 N N 2.237 121.111 118.700 0.290 0.000 2.482 60 N HA 0.297 5.036 4.740 -0.001 0.000 0.242 60 N C -0.372 175.231 175.510 0.156 0.000 1.100 60 N CA -0.101 53.131 53.050 0.303 0.000 0.946 60 N CB 0.112 38.664 38.487 0.108 0.000 1.227 60 N HN 0.858 nan 8.380 nan 0.000 0.508 61 T N -0.729 113.917 114.554 0.153 0.000 2.906 61 T HA 0.283 4.633 4.350 -0.001 0.000 0.295 61 T C 0.892 175.633 174.700 0.068 0.000 1.075 61 T CA -0.854 61.250 62.100 0.006 0.000 1.005 61 T CB 1.556 70.296 68.868 -0.212 0.000 1.136 61 T HN 0.408 nan 8.240 nan 0.000 0.498 62 E N 0.241 120.463 120.200 0.037 0.000 2.070 62 E HA -0.286 4.063 4.350 -0.001 0.000 0.197 62 E C 1.686 178.347 176.600 0.103 0.000 1.004 62 E CA 1.907 58.350 56.400 0.072 0.000 0.805 62 E CB -0.055 29.674 29.700 0.048 0.000 0.744 62 E HN 0.752 nan 8.360 nan 0.000 0.451 63 E N 0.175 120.405 120.200 0.050 0.000 2.077 63 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 63 E C 1.728 178.461 176.600 0.221 0.000 0.989 63 E CA 1.928 58.382 56.400 0.090 0.000 0.800 63 E CB -0.388 29.322 29.700 0.018 0.000 0.746 63 E HN 0.549 nan 8.360 nan 0.000 0.452 64 H N -0.820 118.331 119.070 0.135 0.000 2.423 64 H HA 0.072 4.628 4.556 -0.001 0.000 0.297 64 H C 2.126 177.617 175.328 0.271 0.000 1.075 64 H CA 0.853 56.987 56.048 0.144 0.000 1.342 64 H CB 0.182 29.980 29.762 0.060 0.000 1.395 64 H HN 0.055 nan 8.280 nan 0.000 0.530 65 R N 0.462 121.247 120.500 0.475 0.000 2.148 65 R HA -0.058 4.281 4.340 -0.001 0.000 0.223 65 R C 2.350 178.849 176.300 0.331 0.000 1.088 65 R CA 0.480 56.883 56.100 0.505 0.000 0.985 65 R CB -0.034 30.455 30.300 0.315 0.000 0.880 65 R HN 0.269 nan 8.270 nan 0.000 0.451 66 R N 1.233 121.883 120.500 0.250 0.000 2.075 66 R HA -0.130 4.210 4.340 -0.001 0.000 0.232 66 R C 1.954 178.344 176.300 0.151 0.000 1.126 66 R CA 1.464 57.685 56.100 0.202 0.000 0.963 66 R CB 0.089 30.515 30.300 0.209 0.000 0.858 66 R HN 0.302 nan 8.270 nan 0.000 0.435 67 Q N -0.882 119.031 119.800 0.190 0.000 2.167 67 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 67 Q C 1.788 177.721 176.000 -0.110 0.000 0.970 67 Q CA 1.411 57.292 55.803 0.130 0.000 0.855 67 Q CB -0.252 28.676 28.738 0.317 0.000 0.911 67 Q HN 0.387 nan 8.270 nan 0.000 0.438 68 Y N 1.631 121.843 120.300 -0.146 0.000 2.181 68 Y HA -0.198 4.352 4.550 -0.001 0.000 0.288 68 Y C 1.920 177.577 175.900 -0.405 0.000 1.146 68 Y CA 1.538 59.416 58.100 -0.369 0.000 1.164 68 Y CB 0.048 38.616 38.460 0.180 0.000 0.982 68 Y HN -0.128 nan 8.280 nan 0.000 0.515 69 R N 0.404 120.633 120.500 -0.452 0.000 2.093 69 R HA 0.090 4.429 4.340 -0.001 0.000 0.224 69 R C 2.534 178.450 176.300 -0.639 0.000 1.101 69 R CA 1.184 56.890 56.100 -0.657 0.000 0.979 69 R CB -1.248 28.706 30.300 -0.576 0.000 0.877 69 R HN 0.413 nan 8.270 nan 0.000 0.441 70 A N 0.787 123.352 122.820 -0.425 0.000 2.019 70 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 70 A C 1.956 179.313 177.584 -0.377 0.000 1.164 70 A CA 1.027 52.904 52.037 -0.267 0.000 0.644 70 A CB -0.526 18.458 19.000 -0.026 0.000 0.805 70 A HN 0.257 nan 8.150 nan 0.000 0.449 71 L N 0.191 121.078 121.223 -0.560 0.000 2.013 71 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 71 L C 2.468 178.989 176.870 -0.581 0.000 1.073 71 L CA 2.969 57.416 54.840 -0.656 0.000 0.753 71 L CB -0.457 40.988 42.059 -1.024 0.000 0.890 71 L HN 0.632 nan 8.230 nan 0.000 0.432 72 M N -3.824 115.320 119.600 -0.760 0.000 2.545 72 M HA 0.098 4.577 4.480 -0.001 0.000 0.264 72 M C 1.937 177.727 176.300 -0.852 0.000 1.155 72 M CA 0.685 55.394 55.300 -0.985 0.000 1.162 72 M CB -0.482 31.107 32.600 -1.685 0.000 1.330 72 M HN 0.151 nan 8.290 nan 0.000 0.479 73 L N 1.742 122.548 121.223 -0.696 0.000 2.141 73 L HA -0.044 4.295 4.340 -0.001 0.000 0.209 73 L C 1.827 178.503 176.870 -0.324 0.000 1.094 73 L CA 1.762 56.258 54.840 -0.573 0.000 0.763 73 L CB -0.713 41.101 42.059 -0.408 0.000 0.908 73 L HN 0.402 nan 8.230 nan 0.000 0.437 74 E N -0.692 119.385 120.200 -0.205 0.000 2.444 74 E HA 0.263 4.612 4.350 -0.001 0.000 0.191 74 E C 0.473 177.067 176.600 -0.010 0.000 1.041 74 E CA -0.145 56.271 56.400 0.027 0.000 0.883 74 E CB 0.262 29.945 29.700 -0.028 0.000 1.024 74 E HN 0.343 nan 8.360 nan 0.000 0.470 75 A N 2.147 124.872 122.820 -0.158 0.000 2.454 75 A HA 0.026 4.345 4.320 -0.001 0.000 0.260 75 A C 0.204 177.879 177.584 0.152 0.000 1.106 75 A CA -0.169 51.871 52.037 0.004 0.000 0.780 75 A CB 0.104 19.154 19.000 0.083 0.000 1.044 75 A HN 0.226 nan 8.150 nan 0.000 0.498 76 E N 2.129 122.430 120.200 0.168 0.000 2.415 76 E HA 0.319 4.668 4.350 -0.001 0.000 0.263 76 E C 1.221 177.952 176.600 0.218 0.000 0.995 76 E CA 0.815 57.327 56.400 0.186 0.000 0.915 76 E CB 0.081 29.858 29.700 0.129 0.000 0.951 76 E HN 1.458 nan 8.360 nan 0.000 0.449 77 G N 4.332 113.255 108.800 0.204 0.000 2.155 77 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.257 77 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.257 77 G C 0.316 175.283 174.900 0.112 0.000 0.983 77 G CA 0.536 45.702 45.100 0.110 0.000 0.676 77 G HN 0.716 nan 8.290 nan 0.000 0.528 78 F N 1.589 121.568 119.950 0.050 0.000 2.407 78 F HA 0.141 4.667 4.527 -0.001 0.000 0.299 78 F C 2.019 177.823 175.800 0.007 0.000 1.097 78 F CA 1.112 59.164 58.000 0.087 0.000 1.422 78 F CB -0.266 38.914 39.000 0.299 0.000 1.067 78 F HN 0.329 nan 8.300 nan 0.000 0.539 79 E N 0.406 120.197 120.200 -0.682 0.000 2.472 79 E HA -0.191 4.158 4.350 -0.001 0.000 0.200 79 E C 1.117 177.456 176.600 -0.434 0.000 1.046 79 E CA 0.656 56.629 56.400 -0.711 0.000 0.871 79 E CB -0.681 28.741 29.700 -0.462 0.000 0.806 79 E HN 0.531 nan 8.360 nan 0.000 0.533 80 Q N -0.300 119.208 119.800 -0.487 0.000 2.311 80 Q HA -0.045 4.294 4.340 -0.001 0.000 0.203 80 Q C 0.701 176.372 176.000 -0.549 0.000 0.954 80 Q CA 0.965 56.416 55.803 -0.587 0.000 0.885 80 Q CB -0.074 28.142 28.738 -0.870 0.000 0.963 80 Q HN 0.542 nan 8.270 nan 0.000 0.471 81 Y N -1.352 118.914 120.300 -0.056 0.000 2.432 81 Y HA 0.266 4.816 4.550 -0.001 0.000 0.252 81 Y C 0.474 176.398 175.900 0.039 0.000 1.097 81 Y CA -0.759 57.357 58.100 0.027 0.000 1.250 81 Y CB 1.189 39.675 38.460 0.044 0.000 1.245 81 Y HN -0.124 nan 8.280 nan 0.000 0.522 82 I N 0.893 121.454 120.570 -0.015 0.000 2.389 82 I HA 0.209 4.378 4.170 -0.001 0.000 0.288 82 I C 0.995 177.001 176.117 -0.186 0.000 0.999 82 I CA -0.438 60.824 61.300 -0.064 0.000 1.129 82 I CB 1.655 39.648 38.000 -0.013 0.000 1.288 82 I HN 0.042 nan 8.210 nan 0.000 0.444 83 S N 3.414 119.025 115.700 -0.150 0.000 2.486 83 S HA 0.365 4.834 4.470 -0.001 0.000 0.220 83 S C 0.768 175.299 174.600 -0.114 0.000 1.011 83 S CA 0.111 58.215 58.200 -0.160 0.000 0.921 83 S CB 0.701 63.787 63.200 -0.189 0.000 0.785 83 S HN 0.778 nan 8.310 nan 0.000 0.517 84 G N 0.034 108.795 108.800 -0.064 0.000 2.698 84 G HA2 0.554 4.513 3.960 -0.001 0.000 0.293 84 G HA3 0.554 4.513 3.960 -0.001 0.000 0.293 84 G C -1.977 173.063 174.900 0.233 0.000 1.437 84 G CA -0.601 44.559 45.100 0.100 0.000 0.852 84 G HN 0.254 nan 8.290 nan 0.000 0.499 85 V N 1.206 121.347 119.914 0.378 0.000 2.577 85 V HA 0.417 4.537 4.120 -0.001 0.000 0.303 85 V C -0.142 176.086 176.094 0.223 0.000 1.042 85 V CA -0.600 61.871 62.300 0.285 0.000 0.872 85 V CB 1.763 33.711 31.823 0.209 0.000 0.998 85 V HN 0.679 nan 8.190 nan 0.000 0.423 86 I N 5.856 126.539 120.570 0.189 0.000 2.308 86 I HA 0.270 4.440 4.170 -0.001 0.000 0.293 86 I C -0.095 176.000 176.117 -0.036 0.000 1.078 86 I CA 0.085 61.408 61.300 0.038 0.000 1.292 86 I CB 0.359 38.432 38.000 0.123 0.000 1.423 86 I HN 0.381 nan 8.210 nan 0.000 0.493 87 L N 5.540 126.688 121.223 -0.126 0.000 2.421 87 L HA 0.335 4.674 4.340 -0.001 0.000 0.263 87 L C 0.210 177.030 176.870 -0.084 0.000 1.122 87 L CA -0.616 54.167 54.840 -0.095 0.000 0.804 87 L CB 0.670 42.666 42.059 -0.105 0.000 1.150 87 L HN 0.513 nan 8.230 nan 0.000 0.457 88 H N -0.283 118.725 119.070 -0.103 0.000 2.505 88 H HA 0.035 4.591 4.556 -0.001 0.000 0.355 88 H C 0.460 175.752 175.328 -0.061 0.000 1.179 88 H CA -0.061 55.940 56.048 -0.078 0.000 1.343 88 H CB 1.181 30.918 29.762 -0.041 0.000 1.501 88 H HN 0.714 nan 8.280 nan 0.000 0.569 89 D N 1.570 121.599 120.400 -0.617 0.000 2.133 89 D HA -0.268 4.371 4.640 -0.001 0.000 0.192 89 D C 1.909 178.228 176.300 0.031 0.000 1.001 89 D CA 2.127 55.990 54.000 -0.227 0.000 0.844 89 D CB -0.026 40.634 40.800 -0.233 0.000 0.944 89 D HN 0.781 nan 8.370 nan 0.000 0.447 90 E N -1.082 119.234 120.200 0.194 0.000 2.058 90 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 90 E C 1.770 178.488 176.600 0.196 0.000 0.997 90 E CA 1.838 58.382 56.400 0.241 0.000 0.801 90 E CB -0.168 29.720 29.700 0.313 0.000 0.746 90 E HN 0.310 nan 8.360 nan 0.000 0.450 91 T N 0.497 115.172 114.554 0.202 0.000 2.881 91 T HA -0.104 4.246 4.350 -0.001 0.000 0.270 91 T C 1.890 176.720 174.700 0.216 0.000 1.068 91 T CA 1.088 63.292 62.100 0.173 0.000 1.131 91 T CB -0.128 68.764 68.868 0.040 0.000 0.871 91 T HN 0.047 nan 8.240 nan 0.000 0.479 92 V N 1.326 121.325 119.914 0.143 0.000 2.469 92 V HA -0.085 4.034 4.120 -0.001 0.000 0.251 92 V C 2.630 178.811 176.094 0.146 0.000 1.064 92 V CA 1.925 64.308 62.300 0.138 0.000 1.066 92 V CB -0.953 30.946 31.823 0.127 0.000 0.667 92 V HN 0.618 nan 8.190 nan 0.000 0.461 93 G N -1.400 107.481 108.800 0.136 0.000 3.042 93 G HA2 0.088 4.047 3.960 -0.001 0.000 0.212 93 G HA3 0.088 4.047 3.960 -0.001 0.000 0.212 93 G C 0.582 175.529 174.900 0.079 0.000 1.166 93 G CA -0.260 44.895 45.100 0.092 0.000 0.767 93 G HN 0.497 nan 8.290 nan 0.000 0.546 94 Q N 0.144 120.029 119.800 0.141 0.000 2.256 94 Q HA 0.462 4.801 4.340 -0.001 0.000 0.232 94 Q C -0.515 175.387 176.000 -0.163 0.000 0.965 94 Q CA -0.113 55.748 55.803 0.096 0.000 0.908 94 Q CB 1.328 30.240 28.738 0.291 0.000 1.209 94 Q HN 0.096 nan 8.270 nan 0.000 0.489 95 K N 0.243 120.446 120.400 -0.327 0.000 2.156 95 K HA 0.618 4.937 4.320 -0.001 0.000 0.254 95 K C -0.683 175.346 176.600 -0.951 0.000 0.950 95 K CA -0.584 55.361 56.287 -0.570 0.000 0.849 95 K CB 1.715 34.045 32.500 -0.283 0.000 1.100 95 K HN 0.627 nan 8.250 nan 0.000 0.434 96 A N 0.984 123.155 122.820 -1.082 0.000 2.267 96 A HA 0.162 4.481 4.320 -0.001 0.000 0.271 96 A C 1.094 178.396 177.584 -0.470 0.000 1.131 96 A CA -0.177 51.278 52.037 -0.971 0.000 0.818 96 A CB 0.230 18.518 19.000 -1.185 0.000 1.118 96 A HN 0.746 nan 8.150 nan 0.000 0.501 97 S N 0.120 115.620 115.700 -0.334 0.000 2.383 97 S HA -0.193 4.276 4.470 -0.001 0.000 0.229 97 S C 1.533 176.062 174.600 -0.118 0.000 1.030 97 S CA 1.744 59.846 58.200 -0.164 0.000 1.002 97 S CB -0.664 62.480 63.200 -0.094 0.000 0.829 97 S HN 0.885 nan 8.310 nan 0.000 0.467 98 N N 0.234 118.869 118.700 -0.108 0.000 2.515 98 N HA 0.153 4.892 4.740 -0.001 0.000 0.191 98 N C 1.130 176.609 175.510 -0.051 0.000 1.182 98 N CA 0.571 53.601 53.050 -0.034 0.000 0.879 98 N CB 0.079 38.596 38.487 0.049 0.000 0.984 98 N HN 0.420 nan 8.380 nan 0.000 0.453 99 G N 0.077 108.811 108.800 -0.110 0.000 2.241 99 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.244 99 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.244 99 G C -0.122 174.712 174.900 -0.110 0.000 0.998 99 G CA -0.170 44.870 45.100 -0.100 0.000 0.621 99 G HN 0.475 nan 8.290 nan 0.000 0.519 100 Q N 1.858 121.601 119.800 -0.096 0.000 2.352 100 Q HA 0.461 4.800 4.340 -0.001 0.000 0.260 100 Q C 1.024 176.924 176.000 -0.166 0.000 0.976 100 Q CA 0.441 56.207 55.803 -0.062 0.000 0.881 100 Q CB 0.757 29.529 28.738 0.057 0.000 1.235 100 Q HN 0.565 nan 8.270 nan 0.000 0.419 101 T N -1.324 113.166 114.554 -0.106 0.000 2.900 101 T HA 0.046 4.396 4.350 -0.001 0.000 0.307 101 T C 0.785 175.433 174.700 -0.086 0.000 1.065 101 T CA -0.384 61.636 62.100 -0.132 0.000 1.105 101 T CB 0.295 69.150 68.868 -0.021 0.000 0.979 101 T HN 0.393 nan 8.240 nan 0.000 0.544 102 F N 2.094 122.065 119.950 0.035 0.000 2.154 102 F HA 0.097 4.624 4.527 -0.001 0.000 0.301 102 F C -0.501 175.375 175.800 0.127 0.000 1.087 102 F CA 0.760 58.807 58.000 0.079 0.000 1.274 102 F CB -2.005 37.011 39.000 0.027 0.000 1.009 102 F HN 0.510 nan 8.300 nan 0.000 0.485 103 P HA -0.156 nan 4.420 nan 0.000 0.216 103 P C 1.247 178.619 177.300 0.120 0.000 1.153 103 P CA 1.739 64.925 63.100 0.142 0.000 0.848 103 P CB -0.049 31.695 31.700 0.074 0.000 0.787 104 E N -1.898 118.366 120.200 0.106 0.000 2.106 104 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 104 E C 1.950 178.623 176.600 0.122 0.000 0.984 104 E CA 0.858 57.306 56.400 0.080 0.000 0.806 104 E CB -0.643 29.089 29.700 0.054 0.000 0.750 104 E HN 0.291 nan 8.360 nan 0.000 0.458 105 Y N 1.561 121.889 120.300 0.045 0.000 2.145 105 Y HA -0.198 4.351 4.550 -0.001 0.000 0.286 105 Y C 1.948 177.920 175.900 0.121 0.000 1.145 105 Y CA 1.426 59.569 58.100 0.073 0.000 1.148 105 Y CB -0.182 38.331 38.460 0.089 0.000 0.981 105 Y HN -0.069 nan 8.280 nan 0.000 0.507 106 L N -1.117 120.237 121.223 0.219 0.000 2.046 106 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 106 L C 2.310 179.200 176.870 0.033 0.000 1.077 106 L CA 1.843 56.769 54.840 0.143 0.000 0.747 106 L CB -1.022 41.176 42.059 0.231 0.000 0.896 106 L HN 0.170 nan 8.230 nan 0.000 0.432 107 T N 0.023 114.600 114.554 0.039 0.000 2.759 107 T HA -0.192 4.158 4.350 -0.001 0.000 0.269 107 T C 1.969 176.650 174.700 -0.031 0.000 1.042 107 T CA 1.335 63.437 62.100 0.003 0.000 1.140 107 T CB -0.232 68.638 68.868 0.003 0.000 0.864 107 T HN 0.458 nan 8.240 nan 0.000 0.455 108 A N 1.452 124.241 122.820 -0.051 0.000 1.969 108 A HA -0.019 4.300 4.320 -0.001 0.000 0.218 108 A C 2.227 179.746 177.584 -0.108 0.000 1.169 108 A CA 0.973 52.964 52.037 -0.077 0.000 0.635 108 A CB -0.317 18.630 19.000 -0.089 0.000 0.810 108 A HN 0.377 nan 8.150 nan 0.000 0.445 109 R N -1.398 119.015 120.500 -0.144 0.000 2.320 109 R HA 0.202 4.541 4.340 -0.001 0.000 0.211 109 R C 1.243 177.481 176.300 -0.102 0.000 0.931 109 R CA 0.512 56.533 56.100 -0.132 0.000 1.071 109 R CB -0.054 30.160 30.300 -0.143 0.000 1.025 109 R HN 0.662 nan 8.270 nan 0.000 0.495 110 G N 0.602 109.354 108.800 -0.080 0.000 2.179 110 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 110 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 110 G C 0.223 175.076 174.900 -0.078 0.000 0.977 110 G CA 0.128 45.182 45.100 -0.077 0.000 0.641 110 G HN 0.160 nan 8.290 nan 0.000 0.533 111 V N 1.542 121.416 119.914 -0.066 0.000 2.498 111 V HA 0.472 4.591 4.120 -0.001 0.000 0.279 111 V C 1.081 177.199 176.094 0.041 0.000 1.048 111 V CA -0.631 61.644 62.300 -0.042 0.000 0.967 111 V CB 1.736 33.544 31.823 -0.025 0.000 0.988 111 V HN 0.284 nan 8.190 nan 0.000 0.473 112 V N 8.233 128.190 119.914 0.071 0.000 2.508 112 V HA 0.226 4.345 4.120 -0.001 0.000 0.281 112 V C -1.851 174.405 176.094 0.271 0.000 1.041 112 V CA -1.224 61.173 62.300 0.161 0.000 1.016 112 V CB 1.045 32.981 31.823 0.190 0.000 0.984 112 V HN 0.776 nan 8.190 nan 0.000 0.478 113 P HA 0.430 nan 4.420 nan 0.000 0.292 113 P C -0.164 176.964 177.300 -0.288 0.000 1.287 113 P CA 0.056 63.167 63.100 0.018 0.000 0.800 113 P CB 1.971 33.678 31.700 0.013 0.000 0.945 114 G N 2.171 110.567 108.800 -0.672 0.000 2.685 114 G HA2 0.698 4.657 3.960 -0.001 0.000 0.298 114 G HA3 0.698 4.657 3.960 -0.001 0.000 0.298 114 G C -1.615 172.852 174.900 -0.721 0.000 1.277 114 G CA -0.689 43.544 45.100 -1.444 0.000 0.986 114 G HN 0.530 nan 8.290 nan 0.000 0.487 115 I N -0.826 119.358 120.570 -0.643 0.000 2.692 115 I HA 0.452 4.621 4.170 -0.001 0.000 0.293 115 I C -0.532 175.373 176.117 -0.353 0.000 1.200 115 I CA -1.136 59.858 61.300 -0.509 0.000 1.036 115 I CB 2.243 39.752 38.000 -0.818 0.000 1.258 115 I HN 0.396 nan 8.210 nan 0.000 0.421 116 K N 4.840 125.075 120.400 -0.274 0.000 2.349 116 K HA 0.267 4.586 4.320 -0.001 0.000 0.289 116 K C 0.243 176.726 176.600 -0.194 0.000 1.064 116 K CA 0.565 56.755 56.287 -0.161 0.000 0.947 116 K CB 0.687 33.113 32.500 -0.123 0.000 1.007 116 K HN 0.841 nan 8.250 nan 0.000 0.478 117 T N -0.359 114.168 114.554 -0.046 0.000 3.040 117 T HA -0.009 4.340 4.350 -0.001 0.000 0.250 117 T C 0.315 175.048 174.700 0.054 0.000 1.058 117 T CA -0.142 61.994 62.100 0.060 0.000 0.988 117 T CB -0.228 68.819 68.868 0.298 0.000 0.993 117 T HN 0.709 nan 8.240 nan 0.000 0.519 118 D N 1.137 121.378 120.400 -0.266 0.000 2.360 118 D HA 0.196 4.835 4.640 -0.001 0.000 0.242 118 D C 0.648 176.656 176.300 -0.487 0.000 1.184 118 D CA -0.629 52.837 54.000 -0.889 0.000 0.930 118 D CB 0.462 40.242 40.800 -1.700 0.000 1.161 118 D HN -0.101 nan 8.370 nan 0.000 0.447 119 M N 1.008 120.329 119.600 -0.465 0.000 2.756 119 M HA 0.349 4.828 4.480 -0.001 0.000 0.320 119 M C 0.511 176.694 176.300 -0.194 0.000 1.245 119 M CA -0.041 55.127 55.300 -0.220 0.000 0.972 119 M CB -0.426 32.117 32.600 -0.095 0.000 1.327 119 M HN 0.818 nan 8.290 nan 0.000 0.505 120 G N 0.962 109.603 108.800 -0.264 0.000 2.707 120 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.686 120 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.686 120 G C -0.974 173.835 174.900 -0.152 0.000 1.315 120 G CA -1.125 43.869 45.100 -0.176 0.000 0.832 120 G HN 0.349 nan 8.290 nan 0.000 0.573 121 L N -0.611 120.551 121.223 -0.100 0.000 2.375 121 L HA 0.687 5.026 4.340 -0.001 0.000 0.271 121 L C 0.690 177.540 176.870 -0.032 0.000 1.107 121 L CA -0.790 54.013 54.840 -0.063 0.000 0.806 121 L CB 1.367 43.396 42.059 -0.051 0.000 1.146 121 L HN 0.777 nan 8.230 nan 0.000 0.447 122 C N 1.186 120.480 119.300 -0.010 0.000 3.241 122 C HA 0.463 4.923 4.460 -0.001 0.000 0.312 122 C C -2.562 172.429 174.990 0.002 0.000 1.350 122 C CA -1.357 57.661 59.018 -0.000 0.000 1.415 122 C CB 2.340 30.088 27.740 0.014 0.000 1.770 122 C HN 0.480 nan 8.230 nan 0.000 0.466 123 P HA 0.089 nan 4.420 nan 0.000 0.268 123 P C 0.508 177.794 177.300 -0.023 0.000 1.204 123 P CA -0.007 63.086 63.100 -0.012 0.000 0.768 123 P CB 0.399 32.090 31.700 -0.014 0.000 0.842 124 L N 5.810 127.014 121.223 -0.033 0.000 2.093 124 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 124 L C 1.227 178.023 176.870 -0.124 0.000 1.085 124 L CA 1.460 56.255 54.840 -0.074 0.000 0.755 124 L CB -0.934 41.092 42.059 -0.055 0.000 0.904 124 L HN 0.375 nan 8.230 nan 0.000 0.435 125 L N -1.297 119.879 121.223 -0.079 0.000 4.696 125 L HA -0.295 4.044 4.340 -0.001 0.000 0.425 125 L C -0.084 176.733 176.870 -0.089 0.000 1.115 125 L CA 0.564 55.358 54.840 -0.076 0.000 0.996 125 L CB -1.858 40.153 42.059 -0.079 0.000 2.077 125 L HN 0.475 nan 8.230 nan 0.000 0.792 126 E N -1.388 118.756 120.200 -0.094 0.000 2.433 126 E HA 0.619 4.968 4.350 -0.001 0.000 0.278 126 E C 0.580 177.155 176.600 -0.042 0.000 0.976 126 E CA -0.315 56.038 56.400 -0.079 0.000 0.793 126 E CB 2.108 31.731 29.700 -0.127 0.000 1.311 126 E HN 0.087 nan 8.360 nan 0.000 0.460 127 G N 0.699 109.489 108.800 -0.016 0.000 2.539 127 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.256 127 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.256 127 G C -0.254 174.650 174.900 0.007 0.000 1.233 127 G CA -0.265 44.840 45.100 0.008 0.000 0.936 127 G HN 0.810 nan 8.290 nan 0.000 0.571 128 A N 0.300 123.130 122.820 0.017 0.000 2.293 128 A HA 0.656 4.975 4.320 -0.001 0.000 0.302 128 A C 0.759 178.349 177.584 0.011 0.000 1.119 128 A CA 0.756 52.802 52.037 0.015 0.000 0.823 128 A CB 0.276 19.290 19.000 0.023 0.000 1.097 128 A HN 1.462 nan 8.150 nan 0.000 0.491 129 E N 0.608 120.813 120.200 0.008 0.000 2.452 129 E HA 0.323 4.672 4.350 -0.001 0.000 0.261 129 E C 0.839 177.445 176.600 0.011 0.000 0.987 129 E CA 0.292 56.695 56.400 0.006 0.000 0.926 129 E CB 0.096 29.800 29.700 0.006 0.000 0.934 129 E HN 1.722 nan 8.360 nan 0.000 0.452 130 G N 2.641 111.445 108.800 0.007 0.000 2.213 130 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.236 130 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.236 130 G C -0.040 174.867 174.900 0.011 0.000 0.991 130 G CA 0.197 45.304 45.100 0.011 0.000 0.629 130 G HN 0.622 nan 8.290 nan 0.000 0.517 131 E N 0.737 120.943 120.200 0.009 0.000 2.366 131 E HA 0.524 4.873 4.350 -0.001 0.000 0.266 131 E C 0.169 176.765 176.600 -0.008 0.000 1.051 131 E CA 0.134 56.538 56.400 0.006 0.000 0.884 131 E CB 0.588 30.299 29.700 0.017 0.000 1.006 131 E HN 0.541 nan 8.360 nan 0.000 0.417 132 Q N 1.596 121.383 119.800 -0.021 0.000 2.394 132 Q HA 0.453 4.792 4.340 -0.001 0.000 0.273 132 Q C -0.517 175.479 176.000 -0.007 0.000 1.089 132 Q CA -0.667 55.125 55.803 -0.017 0.000 0.812 132 Q CB 2.390 31.115 28.738 -0.022 0.000 1.353 132 Q HN 0.513 nan 8.270 nan 0.000 0.438 133 M N -1.157 118.472 119.600 0.047 0.000 2.792 133 M HA 0.746 5.225 4.480 -0.001 0.000 0.294 133 M C -0.745 175.612 176.300 0.095 0.000 1.215 133 M CA -0.462 54.928 55.300 0.150 0.000 0.883 133 M CB 1.884 34.652 32.600 0.280 0.000 1.620 133 M HN 0.310 nan 8.290 nan 0.000 0.511 134 T N 0.716 115.361 114.554 0.152 0.000 2.841 134 T HA 0.413 4.762 4.350 -0.001 0.000 0.285 134 T C -0.912 173.881 174.700 0.155 0.000 0.991 134 T CA -0.698 61.434 62.100 0.053 0.000 0.966 134 T CB 1.512 70.379 68.868 -0.002 0.000 0.962 134 T HN 0.661 nan 8.240 nan 0.000 0.438 135 E N 0.590 120.800 120.200 0.017 0.000 2.254 135 E HA 0.629 4.978 4.350 -0.001 0.000 0.261 135 E C 0.849 177.477 176.600 0.046 0.000 1.051 135 E CA -0.622 55.842 56.400 0.107 0.000 0.902 135 E CB 1.378 31.116 29.700 0.063 0.000 1.168 135 E HN 0.893 nan 8.360 nan 0.000 0.423 136 G N -0.006 108.950 108.800 0.261 0.000 2.425 136 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.177 136 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.177 136 G C 0.771 176.033 174.900 0.604 0.000 0.999 136 G CA -0.268 45.042 45.100 0.349 0.000 0.723 136 G HN 0.404 nan 8.290 nan 0.000 0.491 137 L N 0.930 122.462 121.223 0.516 0.000 2.217 137 L HA 0.162 4.501 4.340 -0.001 0.000 0.211 137 L C 0.619 177.643 176.870 0.257 0.000 1.107 137 L CA 0.541 55.564 54.840 0.304 0.000 0.783 137 L CB -0.310 41.796 42.059 0.079 0.000 0.919 137 L HN 0.082 nan 8.230 nan 0.000 0.442 138 D N 0.951 121.477 120.400 0.211 0.000 2.417 138 D HA 0.194 4.833 4.640 -0.001 0.000 0.250 138 D C 1.171 177.565 176.300 0.157 0.000 1.166 138 D CA 1.152 55.243 54.000 0.151 0.000 0.881 138 D CB 1.039 41.908 40.800 0.114 0.000 1.164 138 D HN 0.278 nan 8.370 nan 0.000 0.467 139 G N 2.357 111.235 108.800 0.129 0.000 2.179 139 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.257 139 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.257 139 G C 0.879 175.852 174.900 0.121 0.000 1.010 139 G CA 0.766 45.925 45.100 0.098 0.000 0.736 139 G HN 0.599 nan 8.290 nan 0.000 0.513 140 Y N 0.499 120.848 120.300 0.082 0.000 2.097 140 Y HA -0.086 4.463 4.550 -0.001 0.000 0.282 140 Y C 2.799 178.747 175.900 0.080 0.000 1.152 140 Y CA 2.621 60.789 58.100 0.114 0.000 1.136 140 Y CB -0.311 38.229 38.460 0.133 0.000 0.975 140 Y HN 0.198 nan 8.280 nan 0.000 0.498 141 V N 0.819 120.882 119.914 0.249 0.000 2.392 141 V HA -0.356 3.763 4.120 -0.001 0.000 0.249 141 V C 2.393 178.496 176.094 0.014 0.000 1.059 141 V CA 2.368 64.752 62.300 0.141 0.000 1.051 141 V CB -0.753 31.140 31.823 0.116 0.000 0.658 141 V HN 0.363 nan 8.190 nan 0.000 0.455 142 K N -0.034 120.364 120.400 -0.003 0.000 2.057 142 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 142 K C 2.429 178.955 176.600 -0.123 0.000 1.049 142 K CA 1.457 57.717 56.287 -0.045 0.000 0.931 142 K CB -0.099 32.382 32.500 -0.032 0.000 0.714 142 K HN 0.390 nan 8.250 nan 0.000 0.440 143 R N -0.122 120.274 120.500 -0.175 0.000 2.066 143 R HA -0.061 4.278 4.340 -0.001 0.000 0.232 143 R C 2.447 178.540 176.300 -0.345 0.000 1.131 143 R CA 1.146 57.052 56.100 -0.323 0.000 0.955 143 R CB -0.393 29.749 30.300 -0.262 0.000 0.851 143 R HN 0.222 nan 8.270 nan 0.000 0.432 144 A N 1.027 123.718 122.820 -0.214 0.000 1.902 144 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 144 A C 2.275 179.880 177.584 0.035 0.000 1.181 144 A CA 1.775 53.795 52.037 -0.028 0.000 0.623 144 A CB -0.480 18.472 19.000 -0.081 0.000 0.818 144 A HN 0.229 nan 8.150 nan 0.000 0.443 145 S N -0.161 115.527 115.700 -0.021 0.000 2.382 145 S HA -0.047 4.422 4.470 -0.001 0.000 0.228 145 S C 2.257 176.879 174.600 0.036 0.000 1.027 145 S CA 1.161 59.371 58.200 0.015 0.000 0.991 145 S CB -0.426 62.772 63.200 -0.003 0.000 0.823 145 S HN 0.798 nan 8.310 nan 0.000 0.469 146 A N 0.587 123.355 122.820 -0.086 0.000 1.898 146 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 146 A C 1.871 179.410 177.584 -0.076 0.000 1.181 146 A CA 1.283 53.240 52.037 -0.133 0.000 0.620 146 A CB -0.890 17.936 19.000 -0.290 0.000 0.819 146 A HN 0.508 nan 8.150 nan 0.000 0.442 147 Y N -1.811 118.481 120.300 -0.012 0.000 2.224 147 Y HA -0.209 4.341 4.550 -0.001 0.000 0.289 147 Y C 2.284 178.180 175.900 -0.006 0.000 1.146 147 Y CA 1.105 59.188 58.100 -0.029 0.000 1.182 147 Y CB -1.057 37.365 38.460 -0.064 0.000 0.983 147 Y HN 0.529 nan 8.280 nan 0.000 0.524 148 Y N 1.032 121.374 120.300 0.070 0.000 2.181 148 Y HA -0.220 4.329 4.550 -0.001 0.000 0.288 148 Y C 2.139 178.045 175.900 0.011 0.000 1.146 148 Y CA 1.710 59.810 58.100 -0.000 0.000 1.164 148 Y CB -0.241 38.178 38.460 -0.068 0.000 0.982 148 Y HN -0.035 nan 8.280 nan 0.000 0.515 149 K N 0.074 120.572 120.400 0.163 0.000 2.209 149 K HA -0.147 4.172 4.320 -0.001 0.000 0.204 149 K C 1.674 178.271 176.600 -0.006 0.000 1.048 149 K CA 1.459 57.795 56.287 0.083 0.000 0.940 149 K CB -0.080 32.475 32.500 0.092 0.000 0.729 149 K HN 0.325 nan 8.250 nan 0.000 0.451 150 K N -0.871 119.530 120.400 0.003 0.000 2.426 150 K HA 0.033 4.352 4.320 -0.001 0.000 0.193 150 K C 0.953 177.535 176.600 -0.030 0.000 1.028 150 K CA 0.570 56.860 56.287 0.005 0.000 1.047 150 K CB 0.790 33.322 32.500 0.053 0.000 0.821 150 K HN 0.348 nan 8.250 nan 0.000 0.513 151 G N 0.706 109.440 108.800 -0.111 0.000 2.255 151 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.196 151 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.196 151 G C 0.264 175.070 174.900 -0.156 0.000 0.998 151 G CA -0.525 44.489 45.100 -0.144 0.000 0.656 151 G HN 0.261 nan 8.290 nan 0.000 0.490 152 C N 1.678 120.905 119.300 -0.123 0.000 2.657 152 C HA 0.580 5.039 4.460 -0.001 0.000 0.420 152 C C 1.565 176.481 174.990 -0.124 0.000 1.323 152 C CA 0.070 59.007 59.018 -0.135 0.000 1.894 152 C CB 0.765 28.425 27.740 -0.133 0.000 2.681 152 C HN 0.464 nan 8.230 nan 0.000 0.613 153 R N 0.873 121.336 120.500 -0.062 0.000 2.531 153 R HA 0.244 4.583 4.340 -0.001 0.000 0.316 153 R C -0.397 176.019 176.300 0.193 0.000 0.955 153 R CA 0.192 56.330 56.100 0.064 0.000 1.120 153 R CB 0.252 30.598 30.300 0.077 0.000 1.361 153 R HN 0.828 nan 8.270 nan 0.000 0.534 154 F N -1.014 118.941 119.950 0.007 0.000 2.686 154 F HA 0.672 5.198 4.527 -0.001 0.000 0.311 154 F C -0.721 175.098 175.800 0.032 0.000 1.128 154 F CA -1.687 56.323 58.000 0.016 0.000 0.946 154 F CB 1.000 40.000 39.000 0.001 0.000 1.336 154 F HN -0.066 nan 8.300 nan 0.000 0.457 155 C N 0.441 119.864 119.300 0.206 0.000 3.285 155 C HA 0.883 5.342 4.460 -0.001 0.000 0.320 155 C C -1.417 173.775 174.990 0.336 0.000 1.411 155 C CA -0.949 58.139 59.018 0.117 0.000 1.429 155 C CB 1.861 29.723 27.740 0.204 0.000 1.812 155 C HN 1.233 nan 8.230 nan 0.000 0.454 156 K N 0.485 121.037 120.400 0.254 0.000 2.464 156 K HA 0.544 4.863 4.320 -0.001 0.000 0.253 156 K C -2.232 174.435 176.600 0.112 0.000 0.933 156 K CA -0.148 56.280 56.287 0.236 0.000 0.801 156 K CB 2.195 34.788 32.500 0.153 0.000 1.271 156 K HN 0.922 nan 8.250 nan 0.000 0.430 157 W N 5.551 126.660 121.300 -0.318 0.000 3.042 157 W HA 0.389 5.049 4.660 -0.001 0.000 0.337 157 W C -1.679 174.647 176.519 -0.323 0.000 1.086 157 W CA -0.606 56.395 57.345 -0.573 0.000 1.236 157 W CB 1.406 29.887 29.460 -1.632 0.000 1.381 157 W HN 0.667 nan 8.180 nan 0.000 0.472 158 R N 4.864 125.253 120.500 -0.185 0.000 2.387 158 R HA 0.446 4.785 4.340 -0.001 0.000 0.314 158 R C -1.351 174.939 176.300 -0.015 0.000 0.958 158 R CA -0.297 55.788 56.100 -0.025 0.000 0.846 158 R CB 1.045 31.316 30.300 -0.048 0.000 1.147 158 R HN 0.537 nan 8.270 nan 0.000 0.447 159 N N 1.974 120.749 118.700 0.125 0.000 2.272 159 N HA 0.399 5.138 4.740 -0.001 0.000 0.305 159 N C -1.244 174.277 175.510 0.018 0.000 1.103 159 N CA -0.610 52.475 53.050 0.058 0.000 0.791 159 N CB 2.404 40.952 38.487 0.102 0.000 1.356 159 N HN 0.396 nan 8.380 nan 0.000 0.486 160 V N -0.959 118.875 119.914 -0.133 0.000 2.864 160 V HA 0.702 4.821 4.120 -0.001 0.000 0.314 160 V C -1.483 174.441 176.094 -0.283 0.000 1.073 160 V CA -0.627 61.644 62.300 -0.048 0.000 0.956 160 V CB 1.350 33.182 31.823 0.014 0.000 1.023 160 V HN 0.562 nan 8.190 nan 0.000 0.435 161 Y N 1.185 121.540 120.300 0.092 0.000 2.373 161 Y HA 0.617 5.166 4.550 -0.001 0.000 0.336 161 Y C 0.014 175.942 175.900 0.046 0.000 0.979 161 Y CA -0.759 57.384 58.100 0.072 0.000 1.080 161 Y CB 2.167 40.670 38.460 0.073 0.000 1.190 161 Y HN 0.741 nan 8.280 nan 0.000 0.446 162 K N 4.658 125.148 120.400 0.150 0.000 2.263 162 K HA 0.514 4.833 4.320 -0.001 0.000 0.272 162 K C -0.903 175.730 176.600 0.055 0.000 1.033 162 K CA -0.365 55.976 56.287 0.090 0.000 0.884 162 K CB 0.559 33.098 32.500 0.064 0.000 1.107 162 K HN 0.738 nan 8.250 nan 0.000 0.460 163 I N 4.873 125.439 120.570 -0.006 0.000 2.505 163 I HA -0.003 4.166 4.170 -0.001 0.000 0.287 163 I C 0.015 176.127 176.117 -0.009 0.000 1.104 163 I CA 0.376 61.628 61.300 -0.080 0.000 1.387 163 I CB 0.655 38.444 38.000 -0.350 0.000 1.404 163 I HN 0.495 nan 8.210 nan 0.000 0.528 164 Q N 6.313 126.117 119.800 0.007 0.000 2.292 164 Q HA 0.321 4.660 4.340 -0.001 0.000 0.270 164 Q C -0.355 175.657 176.000 0.020 0.000 1.024 164 Q CA -0.828 54.991 55.803 0.027 0.000 0.768 164 Q CB 1.798 30.554 28.738 0.030 0.000 1.250 164 Q HN 0.584 nan 8.270 nan 0.000 0.447 165 N N 1.236 119.953 118.700 0.028 0.000 2.747 165 N HA -0.226 4.513 4.740 -0.001 0.000 0.249 165 N C 0.493 176.010 175.510 0.012 0.000 1.107 165 N CA 1.217 54.280 53.050 0.021 0.000 0.707 165 N CB -1.155 37.342 38.487 0.015 0.000 1.054 165 N HN 1.163 nan 8.380 nan 0.000 0.555 166 G N -1.770 107.035 108.800 0.009 0.000 2.155 166 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.257 166 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.257 166 G C 0.140 175.018 174.900 -0.038 0.000 0.983 166 G CA 1.451 46.544 45.100 -0.011 0.000 0.676 166 G HN 0.911 nan 8.290 nan 0.000 0.528 167 T N -1.968 112.568 114.554 -0.030 0.000 2.671 167 T HA 0.757 5.106 4.350 -0.001 0.000 0.300 167 T C -0.971 173.732 174.700 0.005 0.000 1.238 167 T CA 0.598 62.682 62.100 -0.026 0.000 1.020 167 T CB 1.754 70.608 68.868 -0.023 0.000 1.503 167 T HN 1.634 nan 8.240 nan 0.000 0.497 168 V N 0.297 120.234 119.914 0.038 0.000 3.049 168 V HA 0.899 5.019 4.120 -0.001 0.000 0.309 168 V C 0.045 176.200 176.094 0.102 0.000 1.148 168 V CA -0.623 61.729 62.300 0.088 0.000 0.990 168 V CB 1.405 33.315 31.823 0.146 0.000 1.039 168 V HN 1.172 nan 8.190 nan 0.000 0.430 169 S N 1.153 116.914 115.700 0.103 0.000 2.576 169 S HA 0.280 4.749 4.470 -0.001 0.000 0.276 169 S C 0.702 175.383 174.600 0.134 0.000 1.339 169 S CA -0.076 58.182 58.200 0.096 0.000 1.039 169 S CB 1.090 64.334 63.200 0.072 0.000 0.902 169 S HN 0.840 nan 8.310 nan 0.000 0.516 170 E N 2.308 122.584 120.200 0.126 0.000 2.204 170 E HA -0.073 4.276 4.350 -0.001 0.000 0.195 170 E C 2.084 178.765 176.600 0.135 0.000 0.990 170 E CA 1.049 57.538 56.400 0.148 0.000 0.821 170 E CB -0.534 29.243 29.700 0.128 0.000 0.750 170 E HN 0.753 nan 8.360 nan 0.000 0.477 171 S N 0.890 116.656 115.700 0.109 0.000 2.370 171 S HA -0.165 4.305 4.470 -0.001 0.000 0.226 171 S C 2.062 176.754 174.600 0.153 0.000 1.033 171 S CA 1.213 59.475 58.200 0.102 0.000 1.011 171 S CB -0.120 63.108 63.200 0.046 0.000 0.852 171 S HN 0.421 nan 8.310 nan 0.000 0.457 172 A N 1.004 123.917 122.820 0.155 0.000 1.897 172 A HA 0.023 4.342 4.320 -0.001 0.000 0.215 172 A C 2.339 180.100 177.584 0.296 0.000 1.181 172 A CA 1.206 53.359 52.037 0.193 0.000 0.620 172 A CB -0.859 18.236 19.000 0.158 0.000 0.821 172 A HN 0.322 nan 8.150 nan 0.000 0.443 173 V N 0.312 120.400 119.914 0.289 0.000 2.287 173 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 173 V C 2.703 178.919 176.094 0.203 0.000 1.053 173 V CA 2.387 64.844 62.300 0.262 0.000 1.027 173 V CB -0.822 31.051 31.823 0.084 0.000 0.646 173 V HN 0.519 nan 8.190 nan 0.000 0.447 174 R N -1.368 119.237 120.500 0.175 0.000 2.062 174 R HA -0.076 4.264 4.340 -0.001 0.000 0.229 174 R C 2.271 178.680 176.300 0.182 0.000 1.128 174 R CA 1.652 57.843 56.100 0.151 0.000 0.960 174 R CB -0.527 29.858 30.300 0.143 0.000 0.855 174 R HN 0.476 nan 8.270 nan 0.000 0.432 175 F N 2.563 122.560 119.950 0.079 0.000 2.102 175 F HA -0.157 4.370 4.527 -0.001 0.000 0.298 175 F C 1.829 177.666 175.800 0.062 0.000 1.105 175 F CA 1.495 59.532 58.000 0.061 0.000 1.239 175 F CB -0.180 38.848 39.000 0.047 0.000 0.991 175 F HN -0.056 nan 8.300 nan 0.000 0.474 176 N N 0.481 119.266 118.700 0.142 0.000 2.244 176 N HA -0.089 4.651 4.740 -0.001 0.000 0.183 176 N C 1.920 177.462 175.510 0.054 0.000 1.016 176 N CA 1.199 54.275 53.050 0.043 0.000 0.866 176 N CB -0.698 37.769 38.487 -0.033 0.000 0.980 176 N HN 0.395 nan 8.380 nan 0.000 0.430 177 A N 1.303 124.190 122.820 0.112 0.000 1.898 177 A HA -0.089 4.231 4.320 -0.001 0.000 0.216 177 A C 2.048 179.589 177.584 -0.071 0.000 1.181 177 A CA 1.084 53.161 52.037 0.066 0.000 0.620 177 A CB -0.245 18.804 19.000 0.083 0.000 0.819 177 A HN 0.086 nan 8.150 nan 0.000 0.442 178 E N -0.256 119.874 120.200 -0.117 0.000 2.110 178 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 178 E C 2.140 178.519 176.600 -0.368 0.000 0.988 178 E CA 1.658 57.941 56.400 -0.195 0.000 0.804 178 E CB -0.763 28.849 29.700 -0.146 0.000 0.745 178 E HN 0.586 nan 8.360 nan 0.000 0.458 179 T N 1.892 116.194 114.554 -0.419 0.000 2.708 179 T HA -0.102 4.247 4.350 -0.001 0.000 0.266 179 T C 2.154 176.553 174.700 -0.503 0.000 1.037 179 T CA 0.872 62.705 62.100 -0.446 0.000 1.146 179 T CB -0.267 68.411 68.868 -0.318 0.000 0.865 179 T HN 0.083 nan 8.240 nan 0.000 0.435 180 L N 0.647 121.663 121.223 -0.345 0.000 2.083 180 L HA -0.104 4.236 4.340 -0.001 0.000 0.209 180 L C 2.987 179.672 176.870 -0.309 0.000 1.083 180 L CA 1.215 55.876 54.840 -0.300 0.000 0.752 180 L CB -0.606 41.410 42.059 -0.072 0.000 0.899 180 L HN 0.248 nan 8.230 nan 0.000 0.433 181 A N -0.008 122.582 122.820 -0.384 0.000 1.898 181 A HA -0.238 4.082 4.320 -0.001 0.000 0.216 181 A C 2.341 179.489 177.584 -0.727 0.000 1.181 181 A CA 1.747 53.473 52.037 -0.518 0.000 0.620 181 A CB -0.443 18.234 19.000 -0.538 0.000 0.819 181 A HN 0.281 nan 8.150 nan 0.000 0.442 182 R N -0.939 119.074 120.500 -0.811 0.000 2.075 182 R HA -0.164 4.175 4.340 -0.001 0.000 0.232 182 R C 1.948 177.890 176.300 -0.597 0.000 1.126 182 R CA 2.065 57.774 56.100 -0.650 0.000 0.963 182 R CB -1.133 28.878 30.300 -0.481 0.000 0.858 182 R HN 0.649 nan 8.270 nan 0.000 0.435 183 Y N 0.192 119.989 120.300 -0.839 0.000 2.165 183 Y HA -0.123 4.426 4.550 -0.001 0.000 0.286 183 Y C 1.923 177.420 175.900 -0.671 0.000 1.155 183 Y CA 1.738 59.228 58.100 -1.018 0.000 1.164 183 Y CB -0.864 36.730 38.460 -1.444 0.000 0.978 183 Y HN 0.106 nan 8.280 nan 0.000 0.513 184 A N 0.510 122.733 122.820 -0.996 0.000 1.877 184 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 184 A C 2.145 179.368 177.584 -0.601 0.000 1.186 184 A CA 2.122 53.627 52.037 -0.886 0.000 0.620 184 A CB -1.124 17.546 19.000 -0.549 0.000 0.822 184 A HN 0.499 nan 8.150 nan 0.000 0.443 185 I N 0.007 120.293 120.570 -0.474 0.000 2.179 185 I HA -0.213 3.956 4.170 -0.001 0.000 0.242 185 I C 2.389 178.344 176.117 -0.270 0.000 1.088 185 I CA 1.097 62.212 61.300 -0.307 0.000 1.357 185 I CB -0.466 37.408 38.000 -0.209 0.000 1.051 185 I HN 0.281 nan 8.210 nan 0.000 0.409 186 L N -0.814 120.199 121.223 -0.350 0.000 2.131 186 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 186 L C 2.481 179.292 176.870 -0.098 0.000 1.092 186 L CA 1.084 55.786 54.840 -0.230 0.000 0.759 186 L CB -0.658 41.176 42.059 -0.374 0.000 0.903 186 L HN 0.184 nan 8.230 nan 0.000 0.435 187 S N -0.539 115.013 115.700 -0.246 0.000 2.355 187 S HA -0.197 4.272 4.470 -0.001 0.000 0.222 187 S C 1.926 176.475 174.600 -0.085 0.000 1.031 187 S CA 1.121 59.287 58.200 -0.057 0.000 0.993 187 S CB -0.195 62.836 63.200 -0.281 0.000 0.859 187 S HN 0.451 nan 8.310 nan 0.000 0.453 188 Q N 0.177 119.884 119.800 -0.155 0.000 2.124 188 Q HA -0.010 4.329 4.340 -0.001 0.000 0.202 188 Q C 2.014 178.000 176.000 -0.024 0.000 0.977 188 Q CA 0.938 56.684 55.803 -0.096 0.000 0.850 188 Q CB -0.227 28.437 28.738 -0.122 0.000 0.901 188 Q HN 0.412 nan 8.270 nan 0.000 0.429 189 M N -0.203 119.385 119.600 -0.020 0.000 2.374 189 M HA -0.061 4.418 4.480 -0.001 0.000 0.264 189 M C 1.634 177.987 176.300 0.088 0.000 1.067 189 M CA 1.182 56.510 55.300 0.048 0.000 1.103 189 M CB -0.307 32.302 32.600 0.014 0.000 1.402 189 M HN -0.004 nan 8.290 nan 0.000 0.444 190 S N -0.755 114.938 115.700 -0.013 0.000 2.575 190 S HA 0.311 4.780 4.470 -0.001 0.000 0.215 190 S C 1.354 175.614 174.600 -0.568 0.000 0.966 190 S CA 0.594 58.722 58.200 -0.120 0.000 0.911 190 S CB 0.309 63.510 63.200 0.001 0.000 0.780 190 S HN 0.695 nan 8.310 nan 0.000 0.514 191 G N 1.386 109.784 108.800 -0.670 0.000 2.131 191 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.223 191 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.223 191 G C -0.199 174.538 174.900 -0.271 0.000 0.990 191 G CA -0.309 44.139 45.100 -1.086 0.000 0.671 191 G HN 0.437 nan 8.290 nan 0.000 0.521 192 L N 0.781 121.944 121.223 -0.101 0.000 2.333 192 L HA 0.574 4.913 4.340 -0.001 0.000 0.280 192 L C 0.678 177.571 176.870 0.039 0.000 1.004 192 L CA -1.331 53.534 54.840 0.042 0.000 0.820 192 L CB 2.091 44.200 42.059 0.084 0.000 1.247 192 L HN -0.096 nan 8.230 nan 0.000 0.416 193 V N 5.387 125.363 119.914 0.103 0.000 2.450 193 V HA 0.107 4.226 4.120 -0.001 0.000 0.281 193 V C -1.758 174.396 176.094 0.100 0.000 1.019 193 V CA -0.942 61.402 62.300 0.073 0.000 1.062 193 V CB 0.594 32.468 31.823 0.085 0.000 0.979 193 V HN 0.580 nan 8.190 nan 0.000 0.477 194 P HA 0.335 nan 4.420 nan 0.000 0.286 194 P C -0.637 176.729 177.300 0.111 0.000 1.269 194 P CA -0.231 62.862 63.100 -0.012 0.000 0.787 194 P CB 1.113 32.559 31.700 -0.422 0.000 0.920 195 I N 3.964 124.707 120.570 0.289 0.000 2.306 195 I HA 0.162 4.332 4.170 -0.001 0.000 0.288 195 I C 0.258 176.543 176.117 0.280 0.000 1.036 195 I CA -0.959 60.466 61.300 0.207 0.000 1.221 195 I CB 1.477 39.601 38.000 0.207 0.000 1.385 195 I HN 0.014 nan 8.210 nan 0.000 0.472 196 V N 6.717 126.739 119.914 0.179 0.000 2.408 196 V HA 0.126 4.245 4.120 -0.001 0.000 0.267 196 V C 0.412 176.556 176.094 0.082 0.000 1.047 196 V CA -0.293 62.111 62.300 0.174 0.000 0.937 196 V CB 1.033 32.901 31.823 0.075 0.000 0.999 196 V HN 0.700 nan 8.190 nan 0.000 0.472 197 E N 8.302 128.574 120.200 0.119 0.000 2.121 197 E HA 0.353 4.703 4.350 -0.001 0.000 0.255 197 E C -2.594 174.118 176.600 0.185 0.000 0.906 197 E CA -1.955 54.512 56.400 0.112 0.000 0.745 197 E CB 1.690 31.457 29.700 0.112 0.000 1.155 197 E HN 0.451 nan 8.360 nan 0.000 0.424 198 P HA 0.203 nan 4.420 nan 0.000 0.231 198 P C -0.956 176.625 177.300 0.468 0.000 1.772 198 P CA -0.350 63.001 63.100 0.419 0.000 1.167 198 P CB 0.443 32.341 31.700 0.330 0.000 1.691 199 E N 2.920 123.384 120.200 0.441 0.000 2.105 199 E HA 0.214 4.563 4.350 -0.001 0.000 0.285 199 E C -0.614 176.239 176.600 0.423 0.000 1.055 199 E CA -0.635 55.997 56.400 0.385 0.000 0.843 199 E CB 0.797 30.652 29.700 0.260 0.000 1.067 199 E HN 0.117 nan 8.360 nan 0.000 0.398 200 V N 7.170 127.293 119.914 0.348 0.000 2.372 200 V HA 0.099 4.218 4.120 -0.001 0.000 0.261 200 V C 0.657 176.867 176.094 0.194 0.000 1.055 200 V CA -0.112 62.321 62.300 0.222 0.000 0.930 200 V CB 0.461 32.311 31.823 0.045 0.000 1.031 200 V HN 0.821 nan 8.190 nan 0.000 0.479 201 M N 4.458 124.167 119.600 0.182 0.000 2.250 201 M HA 0.134 4.614 4.480 -0.001 0.000 0.337 201 M C 1.375 177.784 176.300 0.182 0.000 1.161 201 M CA 0.415 55.812 55.300 0.162 0.000 1.088 201 M CB 0.576 33.257 32.600 0.135 0.000 1.639 201 M HN 0.593 nan 8.290 nan 0.000 0.447 202 I N 1.153 121.830 120.570 0.179 0.000 2.830 202 I HA -0.108 4.062 4.170 -0.001 0.000 0.263 202 I C 0.353 176.584 176.117 0.190 0.000 1.230 202 I CA 0.454 61.871 61.300 0.195 0.000 1.480 202 I CB 0.050 38.124 38.000 0.123 0.000 1.095 202 I HN 0.609 nan 8.210 nan 0.000 0.455 203 D N 2.534 123.033 120.400 0.166 0.000 2.488 203 D HA 0.324 4.963 4.640 -0.001 0.000 0.238 203 D C 0.399 176.818 176.300 0.199 0.000 1.138 203 D CA 1.378 55.455 54.000 0.129 0.000 0.873 203 D CB 0.856 41.715 40.800 0.099 0.000 1.183 203 D HN 0.499 nan 8.370 nan 0.000 0.458 204 G N 1.477 110.336 108.800 0.098 0.000 2.355 204 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.619 204 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.619 204 G C -0.135 174.732 174.900 -0.054 0.000 1.337 204 G CA -0.774 44.397 45.100 0.119 0.000 0.993 204 G HN 0.403 nan 8.290 nan 0.000 0.599 205 K N 0.412 120.807 120.400 -0.007 0.000 2.372 205 K HA 0.120 4.439 4.320 -0.001 0.000 0.200 205 K C 0.964 177.509 176.600 -0.091 0.000 1.022 205 K CA -0.168 56.077 56.287 -0.071 0.000 1.125 205 K CB 0.134 32.626 32.500 -0.013 0.000 0.855 205 K HN 0.746 nan 8.250 nan 0.000 0.524 206 H N 1.190 120.258 119.070 -0.005 0.000 2.771 206 H HA 0.034 4.589 4.556 -0.001 0.000 0.364 206 H C -0.292 175.021 175.328 -0.024 0.000 1.133 206 H CA -0.194 55.847 56.048 -0.012 0.000 1.423 206 H CB 0.431 30.187 29.762 -0.010 0.000 1.425 206 H HN 0.064 nan 8.280 nan 0.000 0.606 207 D N 1.307 121.738 120.400 0.050 0.000 2.506 207 D HA 0.067 4.707 4.640 -0.001 0.000 0.272 207 D C 1.410 177.717 176.300 0.012 0.000 1.214 207 D CA -0.787 53.200 54.000 -0.021 0.000 1.067 207 D CB 0.929 41.716 40.800 -0.022 0.000 1.117 207 D HN 0.577 nan 8.370 nan 0.000 0.578 208 I N -0.466 120.047 120.570 -0.095 0.000 2.394 208 I HA -0.204 3.965 4.170 -0.001 0.000 0.251 208 I C 0.867 176.910 176.117 -0.124 0.000 1.136 208 I CA 1.192 62.381 61.300 -0.185 0.000 1.425 208 I CB -0.009 37.712 38.000 -0.465 0.000 1.079 208 I HN 0.258 nan 8.210 nan 0.000 0.425 209 D N 0.129 120.506 120.400 -0.038 0.000 2.144 209 D HA -0.150 4.489 4.640 -0.001 0.000 0.200 209 D C 2.056 178.395 176.300 0.066 0.000 0.978 209 D CA 1.599 55.662 54.000 0.105 0.000 0.833 209 D CB -0.127 40.737 40.800 0.107 0.000 0.961 209 D HN 0.346 nan 8.370 nan 0.000 0.470 210 T N 0.199 114.779 114.554 0.044 0.000 2.812 210 T HA -0.134 4.215 4.350 -0.001 0.000 0.264 210 T C 2.139 176.816 174.700 -0.037 0.000 1.042 210 T CA 0.789 62.897 62.100 0.014 0.000 1.140 210 T CB -0.432 68.465 68.868 0.049 0.000 0.870 210 T HN 0.263 nan 8.240 nan 0.000 0.445 211 C N 1.560 120.866 119.300 0.010 0.000 2.425 211 C HA -0.044 4.415 4.460 -0.001 0.000 0.277 211 C C 2.773 177.703 174.990 -0.100 0.000 1.280 211 C CA 0.897 59.882 59.018 -0.054 0.000 1.744 211 C CB -1.059 26.717 27.740 0.061 0.000 1.989 211 C HN 0.441 nan 8.230 nan 0.000 0.491 212 Q N 0.781 120.570 119.800 -0.017 0.000 2.020 212 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 212 Q C 2.507 178.448 176.000 -0.098 0.000 0.982 212 Q CA 1.658 57.457 55.803 -0.006 0.000 0.838 212 Q CB -0.453 28.410 28.738 0.207 0.000 0.899 212 Q HN 0.630 nan 8.270 nan 0.000 0.423 213 R N -0.244 120.220 120.500 -0.060 0.000 2.091 213 R HA -0.086 4.253 4.340 -0.001 0.000 0.238 213 R C 2.418 178.648 176.300 -0.116 0.000 1.136 213 R CA 1.334 57.387 56.100 -0.078 0.000 0.959 213 R CB -0.917 29.348 30.300 -0.058 0.000 0.856 213 R HN 0.202 nan 8.270 nan 0.000 0.437 214 V N 0.731 120.557 119.914 -0.146 0.000 2.379 214 V HA -0.172 3.947 4.120 -0.001 0.000 0.245 214 V C 2.354 178.269 176.094 -0.298 0.000 1.044 214 V CA 1.743 63.947 62.300 -0.160 0.000 1.036 214 V CB -0.410 31.313 31.823 -0.167 0.000 0.664 214 V HN 0.270 nan 8.190 nan 0.000 0.453 215 S N -0.603 114.814 115.700 -0.471 0.000 2.368 215 S HA -0.257 4.213 4.470 -0.001 0.000 0.225 215 S C 2.007 175.991 174.600 -1.027 0.000 1.030 215 S CA 1.811 59.406 58.200 -1.008 0.000 0.999 215 S CB -0.266 62.203 63.200 -1.218 0.000 0.844 215 S HN 0.714 nan 8.310 nan 0.000 0.459 216 E N 0.097 119.985 120.200 -0.519 0.000 2.077 216 E HA -0.250 4.099 4.350 -0.001 0.000 0.193 216 E C 2.010 178.553 176.600 -0.094 0.000 0.989 216 E CA 1.167 57.431 56.400 -0.227 0.000 0.800 216 E CB -0.111 29.531 29.700 -0.098 0.000 0.746 216 E HN 0.579 nan 8.360 nan 0.000 0.452 217 H N -0.212 118.742 119.070 -0.194 0.000 2.321 217 H HA -0.079 4.476 4.556 -0.001 0.000 0.300 217 H C 1.939 177.195 175.328 -0.120 0.000 1.087 217 H CA 1.859 57.835 56.048 -0.119 0.000 1.319 217 H CB -0.250 29.448 29.762 -0.108 0.000 1.379 217 H HN 0.020 nan 8.280 nan 0.000 0.501 218 V N -0.370 119.386 119.914 -0.264 0.000 2.261 218 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 218 V C 2.161 178.188 176.094 -0.112 0.000 1.047 218 V CA 1.743 63.822 62.300 -0.368 0.000 1.015 218 V CB -0.601 30.821 31.823 -0.668 0.000 0.642 218 V HN 0.546 nan 8.190 nan 0.000 0.446 219 W N 0.124 121.316 121.300 -0.181 0.000 2.388 219 W HA -0.049 4.610 4.660 -0.001 0.000 0.294 219 W C 2.634 179.116 176.519 -0.063 0.000 1.212 219 W CA 0.924 58.208 57.345 -0.101 0.000 1.271 219 W CB -1.036 28.388 29.460 -0.060 0.000 1.126 219 W HN 0.144 nan 8.180 nan 0.000 0.535 220 R N 1.290 121.878 120.500 0.145 0.000 2.096 220 R HA -0.189 4.151 4.340 -0.001 0.000 0.235 220 R C 1.808 178.135 176.300 0.045 0.000 1.127 220 R CA 1.976 58.125 56.100 0.082 0.000 0.968 220 R CB -0.378 29.948 30.300 0.044 0.000 0.861 220 R HN 0.105 nan 8.270 nan 0.000 0.440 221 E N -0.087 120.102 120.200 -0.018 0.000 2.152 221 E HA -0.062 4.287 4.350 -0.001 0.000 0.192 221 E C 1.929 178.558 176.600 0.048 0.000 0.983 221 E CA 0.850 57.242 56.400 -0.014 0.000 0.818 221 E CB -0.063 29.585 29.700 -0.087 0.000 0.758 221 E HN 0.111 nan 8.360 nan 0.000 0.467 222 V N -0.195 119.764 119.914 0.075 0.000 2.343 222 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 222 V C 2.336 178.496 176.094 0.110 0.000 1.051 222 V CA 1.580 63.935 62.300 0.091 0.000 1.036 222 V CB -0.411 31.478 31.823 0.110 0.000 0.654 222 V HN 0.188 nan 8.190 nan 0.000 0.451 223 V N 0.272 120.279 119.914 0.154 0.000 2.343 223 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 223 V C 2.704 178.931 176.094 0.222 0.000 1.051 223 V CA 1.973 64.425 62.300 0.253 0.000 1.036 223 V CB -1.117 30.818 31.823 0.188 0.000 0.654 223 V HN 0.565 nan 8.190 nan 0.000 0.451 224 A N 0.016 122.917 122.820 0.135 0.000 1.908 224 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 224 A C 2.414 180.066 177.584 0.112 0.000 1.181 224 A CA 2.227 54.330 52.037 0.110 0.000 0.627 224 A CB -0.768 18.273 19.000 0.069 0.000 0.818 224 A HN 0.580 nan 8.150 nan 0.000 0.445 225 A N -0.514 122.367 122.820 0.101 0.000 1.930 225 A HA 0.036 4.356 4.320 -0.001 0.000 0.217 225 A C 2.160 179.826 177.584 0.136 0.000 1.175 225 A CA 1.345 53.456 52.037 0.123 0.000 0.627 225 A CB -0.542 18.495 19.000 0.061 0.000 0.815 225 A HN 0.462 nan 8.150 nan 0.000 0.443 226 L N -0.616 120.637 121.223 0.050 0.000 2.046 226 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 226 L C 2.906 179.766 176.870 -0.018 0.000 1.077 226 L CA 1.175 55.964 54.840 -0.084 0.000 0.747 226 L CB -0.451 41.469 42.059 -0.231 0.000 0.896 226 L HN 0.414 nan 8.230 nan 0.000 0.432 227 Q N -0.084 119.813 119.800 0.160 0.000 2.079 227 Q HA -0.176 4.163 4.340 -0.001 0.000 0.200 227 Q C 2.320 178.369 176.000 0.080 0.000 0.974 227 Q CA 1.391 57.309 55.803 0.192 0.000 0.840 227 Q CB -0.245 28.629 28.738 0.227 0.000 0.898 227 Q HN 0.507 nan 8.270 nan 0.000 0.430 228 R N -0.194 120.342 120.500 0.061 0.000 2.120 228 R HA -0.082 4.257 4.340 -0.001 0.000 0.234 228 R C 1.850 178.076 176.300 -0.125 0.000 1.123 228 R CA 0.853 56.936 56.100 -0.028 0.000 0.975 228 R CB -0.135 30.138 30.300 -0.045 0.000 0.866 228 R HN 0.444 nan 8.270 nan 0.000 0.446 229 H N -0.704 118.320 119.070 -0.077 0.000 2.539 229 H HA 0.077 4.632 4.556 -0.001 0.000 0.267 229 H C 0.859 176.112 175.328 -0.124 0.000 0.982 229 H CA 0.742 56.724 56.048 -0.110 0.000 1.146 229 H CB 0.559 30.228 29.762 -0.154 0.000 1.382 229 H HN 0.430 nan 8.280 nan 0.000 0.577 230 G N 1.874 110.654 108.800 -0.032 0.000 2.272 230 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.280 230 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.280 230 G C 0.379 175.190 174.900 -0.148 0.000 1.067 230 G CA 0.549 45.609 45.100 -0.066 0.000 0.902 230 G HN 0.347 nan 8.290 nan 0.000 0.500 231 V N 0.059 119.801 119.914 -0.286 0.000 2.999 231 V HA 0.368 4.487 4.120 -0.001 0.000 0.307 231 V C 1.209 177.038 176.094 -0.443 0.000 1.084 231 V CA -0.101 61.936 62.300 -0.438 0.000 1.155 231 V CB 0.745 32.133 31.823 -0.724 0.000 0.975 231 V HN 0.334 nan 8.190 nan 0.000 0.490 232 I N 6.852 127.231 120.570 -0.318 0.000 2.294 232 I HA 0.103 4.272 4.170 -0.001 0.000 0.295 232 I C 0.309 176.316 176.117 -0.183 0.000 1.098 232 I CA 0.170 61.367 61.300 -0.173 0.000 1.277 232 I CB 0.602 38.549 38.000 -0.088 0.000 1.434 232 I HN 0.845 nan 8.210 nan 0.000 0.498 233 W N 3.357 124.639 121.300 -0.030 0.000 2.342 233 W HA -0.183 4.476 4.660 -0.001 0.000 0.297 233 W C 2.008 178.511 176.519 -0.026 0.000 1.213 233 W CA 0.670 57.998 57.345 -0.030 0.000 1.251 233 W CB -0.110 29.338 29.460 -0.019 0.000 1.136 233 W HN 0.471 nan 8.180 nan 0.000 0.526 234 E N -0.965 119.347 120.200 0.187 0.000 2.333 234 E HA -0.064 4.286 4.350 -0.001 0.000 0.198 234 E C 1.821 178.450 176.600 0.049 0.000 1.007 234 E CA 1.223 57.685 56.400 0.104 0.000 0.845 234 E CB -0.522 29.221 29.700 0.072 0.000 0.766 234 E HN 0.201 nan 8.360 nan 0.000 0.507 235 G N -0.081 108.730 108.800 0.018 0.000 4.331 235 G HA2 0.316 4.276 3.960 -0.001 0.000 0.299 235 G HA3 0.316 4.276 3.960 -0.001 0.000 0.299 235 G C -0.292 174.582 174.900 -0.044 0.000 1.158 235 G CA -0.015 45.077 45.100 -0.014 0.000 0.916 235 G HN 0.281 nan 8.290 nan 0.000 0.553 236 C N -0.971 118.309 119.300 -0.033 0.000 3.171 236 C HA 0.912 5.371 4.460 -0.001 0.000 0.308 236 C C -0.826 174.152 174.990 -0.019 0.000 1.334 236 C CA -1.248 57.735 59.018 -0.058 0.000 1.473 236 C CB 1.095 28.749 27.740 -0.144 0.000 1.866 236 C HN 0.143 nan 8.230 nan 0.000 0.465 237 L N 0.922 122.127 121.223 -0.031 0.000 2.376 237 L HA 0.753 5.092 4.340 -0.001 0.000 0.258 237 L C -1.062 175.770 176.870 -0.064 0.000 1.013 237 L CA -0.693 54.118 54.840 -0.048 0.000 0.822 237 L CB 1.895 43.908 42.059 -0.077 0.000 1.388 237 L HN 0.750 nan 8.230 nan 0.000 0.413 238 L N 1.868 123.008 121.223 -0.138 0.000 2.329 238 L HA 0.492 4.832 4.340 -0.001 0.000 0.279 238 L C -0.586 176.136 176.870 -0.247 0.000 1.014 238 L CA -0.102 54.617 54.840 -0.202 0.000 0.814 238 L CB 1.460 43.324 42.059 -0.325 0.000 1.257 238 L HN 0.537 nan 8.230 nan 0.000 0.424 239 K N 6.700 126.992 120.400 -0.181 0.000 2.624 239 K HA 0.516 4.835 4.320 -0.001 0.000 0.200 239 K C -2.803 173.734 176.600 -0.105 0.000 1.036 239 K CA -1.512 54.694 56.287 -0.134 0.000 1.029 239 K CB 1.022 33.516 32.500 -0.009 0.000 1.317 239 K HN 0.392 nan 8.250 nan 0.000 0.555 240 P HA 0.184 nan 4.420 nan 0.000 0.285 240 P C -1.151 176.316 177.300 0.278 0.000 1.285 240 P CA -0.696 62.349 63.100 -0.091 0.000 0.854 240 P CB 1.020 32.331 31.700 -0.648 0.000 1.180 241 N N 0.728 119.710 118.700 0.470 0.000 2.483 241 N HA 0.186 4.925 4.740 -0.001 0.000 0.269 241 N C 0.019 175.870 175.510 0.567 0.000 1.209 241 N CA -0.295 53.039 53.050 0.473 0.000 0.969 241 N CB 0.477 39.202 38.487 0.397 0.000 1.173 241 N HN 0.398 nan 8.380 nan 0.000 0.475 242 M N 0.490 120.310 119.600 0.367 0.000 2.291 242 M HA 0.170 4.650 4.480 -0.001 0.000 0.324 242 M C -0.271 176.138 176.300 0.181 0.000 1.148 242 M CA -0.866 54.545 55.300 0.185 0.000 1.104 242 M CB 1.440 34.014 32.600 -0.044 0.000 1.483 242 M HN 0.227 nan 8.290 nan 0.000 0.467 243 V N 3.668 123.655 119.914 0.122 0.000 2.372 243 V HA 0.320 4.440 4.120 -0.001 0.000 0.261 243 V C -0.084 175.987 176.094 -0.037 0.000 1.055 243 V CA -0.364 61.976 62.300 0.066 0.000 0.930 243 V CB 0.033 31.919 31.823 0.104 0.000 1.031 243 V HN 0.674 nan 8.190 nan 0.000 0.479 244 V N 3.994 123.895 119.914 -0.021 0.000 3.181 244 V HA 0.796 4.915 4.120 -0.001 0.000 0.308 244 V C -2.747 173.326 176.094 -0.035 0.000 1.214 244 V CA -2.460 59.797 62.300 -0.072 0.000 1.053 244 V CB 2.499 34.315 31.823 -0.012 0.000 1.069 244 V HN 0.529 nan 8.190 nan 0.000 0.441 245 P HA 0.263 nan 4.420 nan 0.000 0.274 245 P C 0.331 177.515 177.300 -0.194 0.000 1.237 245 P CA 0.427 63.455 63.100 -0.120 0.000 0.793 245 P CB 0.681 32.306 31.700 -0.125 0.000 0.977 246 G N 0.277 108.762 108.800 -0.525 0.000 2.554 246 G HA2 0.211 4.170 3.960 -0.001 0.000 0.238 246 G HA3 0.211 4.170 3.960 -0.001 0.000 0.238 246 G C 1.310 176.058 174.900 -0.253 0.000 1.259 246 G CA 0.150 44.849 45.100 -0.668 0.000 0.843 246 G HN 0.543 nan 8.290 nan 0.000 0.582 247 A N 0.852 123.592 122.820 -0.134 0.000 2.019 247 A HA 0.004 4.323 4.320 -0.001 0.000 0.219 247 A C 1.798 179.345 177.584 -0.062 0.000 1.164 247 A CA 1.746 53.747 52.037 -0.060 0.000 0.644 247 A CB -0.081 18.911 19.000 -0.014 0.000 0.805 247 A HN 0.558 nan 8.150 nan 0.000 0.449 248 E N -0.545 119.607 120.200 -0.080 0.000 2.499 248 E HA 0.091 4.440 4.350 -0.001 0.000 0.199 248 E C 1.489 178.046 176.600 -0.072 0.000 1.016 248 E CA 0.528 56.894 56.400 -0.057 0.000 0.933 248 E CB 0.251 29.932 29.700 -0.032 0.000 1.050 248 E HN 0.665 nan 8.360 nan 0.000 0.462 249 S N -0.898 114.736 115.700 -0.110 0.000 2.496 249 S HA 0.102 4.572 4.470 -0.001 0.000 0.224 249 S C 1.838 176.400 174.600 -0.065 0.000 0.996 249 S CA 0.333 58.471 58.200 -0.103 0.000 0.927 249 S CB -0.057 63.050 63.200 -0.154 0.000 0.774 249 S HN 0.315 nan 8.310 nan 0.000 0.524 250 G N 0.859 109.626 108.800 -0.055 0.000 2.143 250 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.248 250 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.248 250 G C -0.190 174.688 174.900 -0.036 0.000 0.991 250 G CA 0.358 45.436 45.100 -0.037 0.000 0.689 250 G HN 0.635 nan 8.290 nan 0.000 0.522 251 K N -0.254 120.119 120.400 -0.046 0.000 2.426 251 K HA 0.687 5.006 4.320 -0.001 0.000 0.251 251 K C -0.893 175.687 176.600 -0.033 0.000 0.941 251 K CA -0.682 55.580 56.287 -0.040 0.000 0.808 251 K CB 2.136 34.604 32.500 -0.053 0.000 1.265 251 K HN 0.052 nan 8.250 nan 0.000 0.432 252 T N 1.095 115.639 114.554 -0.016 0.000 2.841 252 T HA 0.475 4.824 4.350 -0.001 0.000 0.285 252 T C -0.755 173.953 174.700 0.014 0.000 0.991 252 T CA -0.687 61.421 62.100 0.013 0.000 0.966 252 T CB 1.545 70.430 68.868 0.027 0.000 0.962 252 T HN 0.673 nan 8.240 nan 0.000 0.438 253 A N 2.502 125.330 122.820 0.014 0.000 2.316 253 A HA 0.832 5.151 4.320 -0.001 0.000 0.284 253 A C 0.586 178.188 177.584 0.031 0.000 1.115 253 A CA -0.682 51.333 52.037 -0.037 0.000 0.812 253 A CB 0.222 19.129 19.000 -0.155 0.000 1.064 253 A HN 1.048 nan 8.150 nan 0.000 0.489 254 A N 2.690 125.514 122.820 0.008 0.000 2.351 254 A HA 0.577 4.896 4.320 -0.001 0.000 0.257 254 A C -1.513 176.090 177.584 0.032 0.000 1.087 254 A CA -1.301 50.772 52.037 0.061 0.000 0.798 254 A CB -0.214 18.809 19.000 0.039 0.000 1.033 254 A HN 0.576 nan 8.150 nan 0.000 0.488 255 P HA -0.254 nan 4.420 nan 0.000 0.216 255 P C 1.307 178.613 177.300 0.010 0.000 1.154 255 P CA 2.023 65.201 63.100 0.129 0.000 0.865 255 P CB 0.089 31.924 31.700 0.225 0.000 0.789 256 E N -0.023 120.200 120.200 0.040 0.000 2.110 256 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 256 E C 2.184 178.820 176.600 0.060 0.000 0.988 256 E CA 0.957 57.384 56.400 0.045 0.000 0.804 256 E CB -0.878 28.848 29.700 0.043 0.000 0.745 256 E HN 0.287 nan 8.360 nan 0.000 0.458 257 Q N 1.039 120.862 119.800 0.038 0.000 2.083 257 Q HA -0.112 4.227 4.340 -0.001 0.000 0.198 257 Q C 2.372 178.436 176.000 0.106 0.000 0.969 257 Q CA 1.562 57.429 55.803 0.106 0.000 0.838 257 Q CB 0.133 28.884 28.738 0.023 0.000 0.900 257 Q HN 0.268 nan 8.270 nan 0.000 0.436 258 V N 1.234 121.069 119.914 -0.133 0.000 2.407 258 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 258 V C 2.389 178.427 176.094 -0.095 0.000 1.055 258 V CA 1.778 63.925 62.300 -0.255 0.000 1.049 258 V CB -1.051 30.301 31.823 -0.785 0.000 0.662 258 V HN 0.515 nan 8.190 nan 0.000 0.455 259 A N -0.425 122.364 122.820 -0.052 0.000 1.877 259 A HA -0.299 4.021 4.320 -0.001 0.000 0.216 259 A C 2.113 179.753 177.584 0.094 0.000 1.186 259 A CA 2.330 54.375 52.037 0.014 0.000 0.620 259 A CB -0.837 18.186 19.000 0.038 0.000 0.822 259 A HN 0.732 nan 8.150 nan 0.000 0.443 260 H N -1.832 117.274 119.070 0.060 0.000 2.267 260 H HA -0.193 4.362 4.556 -0.001 0.000 0.297 260 H C 1.827 177.176 175.328 0.035 0.000 1.080 260 H CA 2.410 58.485 56.048 0.045 0.000 1.278 260 H CB -0.482 29.303 29.762 0.040 0.000 1.365 260 H HN 0.500 nan 8.280 nan 0.000 0.489 261 Y N 0.185 120.443 120.300 -0.069 0.000 2.165 261 Y HA -0.214 4.335 4.550 -0.001 0.000 0.286 261 Y C 2.961 178.823 175.900 -0.063 0.000 1.155 261 Y CA 1.916 59.951 58.100 -0.108 0.000 1.164 261 Y CB -0.722 37.718 38.460 -0.032 0.000 0.978 261 Y HN 0.287 nan 8.280 nan 0.000 0.513 262 T N -0.792 113.848 114.554 0.142 0.000 2.701 262 T HA -0.146 4.203 4.350 -0.001 0.000 0.263 262 T C 2.136 176.964 174.700 0.213 0.000 1.040 262 T CA 1.650 63.861 62.100 0.185 0.000 1.147 262 T CB -0.751 68.169 68.868 0.087 0.000 0.865 262 T HN 0.087 nan 8.240 nan 0.000 0.426 263 V N 1.856 121.850 119.914 0.133 0.000 2.427 263 V HA -0.147 3.972 4.120 -0.001 0.000 0.248 263 V C 2.443 178.589 176.094 0.088 0.000 1.051 263 V CA 1.669 64.060 62.300 0.151 0.000 1.048 263 V CB -0.660 31.230 31.823 0.112 0.000 0.666 263 V HN 0.482 nan 8.190 nan 0.000 0.456 264 M N -0.025 119.540 119.600 -0.058 0.000 2.117 264 M HA -0.192 4.287 4.480 -0.001 0.000 0.262 264 M C 2.156 178.450 176.300 -0.010 0.000 1.065 264 M CA 2.287 57.510 55.300 -0.128 0.000 1.114 264 M CB -0.326 32.029 32.600 -0.407 0.000 1.361 264 M HN 0.397 nan 8.290 nan 0.000 0.408 265 T N 1.548 116.134 114.554 0.052 0.000 2.777 265 T HA -0.077 4.272 4.350 -0.001 0.000 0.266 265 T C 1.772 176.650 174.700 0.297 0.000 1.040 265 T CA 1.365 63.547 62.100 0.136 0.000 1.141 265 T CB -0.340 68.592 68.868 0.106 0.000 0.868 265 T HN 0.382 nan 8.240 nan 0.000 0.444 266 L N 0.808 122.239 121.223 0.346 0.000 2.017 266 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 266 L C 3.073 180.067 176.870 0.207 0.000 1.073 266 L CA 1.256 56.241 54.840 0.241 0.000 0.745 266 L CB -0.682 41.446 42.059 0.115 0.000 0.894 266 L HN 0.240 nan 8.230 nan 0.000 0.432 267 A N 0.085 123.038 122.820 0.221 0.000 1.933 267 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 267 A C 2.324 179.969 177.584 0.102 0.000 1.175 267 A CA 1.475 53.618 52.037 0.177 0.000 0.628 267 A CB -0.477 18.583 19.000 0.101 0.000 0.814 267 A HN 0.349 nan 8.150 nan 0.000 0.444 268 R N -0.914 119.637 120.500 0.086 0.000 2.280 268 R HA -0.032 4.307 4.340 -0.001 0.000 0.207 268 R C 1.834 178.175 176.300 0.068 0.000 1.043 268 R CA 1.511 57.644 56.100 0.056 0.000 1.006 268 R CB -0.117 30.205 30.300 0.036 0.000 0.885 268 R HN 0.783 nan 8.270 nan 0.000 0.467 269 T N -3.615 111.001 114.554 0.103 0.000 3.028 269 T HA 0.236 4.585 4.350 -0.001 0.000 0.250 269 T C 0.759 175.484 174.700 0.042 0.000 0.979 269 T CA -0.343 61.817 62.100 0.100 0.000 1.004 269 T CB 0.378 69.367 68.868 0.201 0.000 1.120 269 T HN -0.186 nan 8.240 nan 0.000 0.482 270 M N 3.941 123.556 119.600 0.024 0.000 2.185 270 M HA 0.426 4.905 4.480 -0.001 0.000 0.357 270 M C -2.479 173.770 176.300 -0.086 0.000 1.260 270 M CA -3.024 52.234 55.300 -0.070 0.000 1.124 270 M CB 0.339 32.843 32.600 -0.162 0.000 1.600 270 M HN 0.140 nan 8.290 nan 0.000 0.467 271 P HA 0.159 nan 4.420 nan 0.000 0.271 271 P C 0.126 177.318 177.300 -0.179 0.000 1.218 271 P CA -0.108 62.774 63.100 -0.362 0.000 0.780 271 P CB 0.484 31.686 31.700 -0.829 0.000 0.901 272 A N 2.582 125.326 122.820 -0.127 0.000 2.131 272 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 272 A C 1.980 179.532 177.584 -0.052 0.000 1.158 272 A CA 1.521 53.513 52.037 -0.075 0.000 0.665 272 A CB -0.981 17.956 19.000 -0.105 0.000 0.795 272 A HN 0.518 nan 8.150 nan 0.000 0.460 273 M N -0.881 118.650 119.600 -0.114 0.000 2.419 273 M HA 0.169 4.648 4.480 -0.001 0.000 0.264 273 M C 0.637 176.974 176.300 0.061 0.000 1.082 273 M CA 0.150 55.424 55.300 -0.042 0.000 1.119 273 M CB -0.702 31.857 32.600 -0.068 0.000 1.398 273 M HN 0.261 nan 8.290 nan 0.000 0.453 274 L N 3.454 124.714 121.223 0.062 0.000 2.737 274 L HA 0.064 4.404 4.340 -0.001 0.000 0.275 274 L C -1.616 175.370 176.870 0.193 0.000 1.179 274 L CA -0.333 54.607 54.840 0.167 0.000 0.970 274 L CB -0.092 42.006 42.059 0.066 0.000 1.268 274 L HN 0.162 nan 8.230 nan 0.000 0.485 275 P HA 0.042 nan 4.420 nan 0.000 0.218 275 P C 0.335 177.724 177.300 0.149 0.000 1.149 275 P CA 1.178 64.348 63.100 0.116 0.000 0.817 275 P CB 0.300 32.034 31.700 0.057 0.000 0.785 276 G N -1.495 107.363 108.800 0.096 0.000 2.703 276 G HA2 0.475 4.435 3.960 -0.001 0.000 0.294 276 G HA3 0.475 4.435 3.960 -0.001 0.000 0.294 276 G C -2.095 172.747 174.900 -0.097 0.000 1.451 276 G CA -0.289 44.869 45.100 0.097 0.000 0.869 276 G HN -0.119 nan 8.290 nan 0.000 0.516 277 V N 2.615 122.413 119.914 -0.194 0.000 2.409 277 V HA 0.492 4.611 4.120 -0.001 0.000 0.290 277 V C -0.528 175.266 176.094 -0.501 0.000 1.017 277 V CA -0.726 61.294 62.300 -0.468 0.000 0.841 277 V CB 1.531 32.933 31.823 -0.702 0.000 1.003 277 V HN 0.711 nan 8.190 nan 0.000 0.426 278 M N 5.529 124.877 119.600 -0.419 0.000 2.060 278 M HA 0.499 4.978 4.480 -0.001 0.000 0.342 278 M C -0.655 175.498 176.300 -0.244 0.000 1.031 278 M CA -0.539 54.582 55.300 -0.298 0.000 0.981 278 M CB 0.358 32.839 32.600 -0.199 0.000 1.376 278 M HN 0.324 nan 8.290 nan 0.000 0.397 279 F N 3.660 123.604 119.950 -0.009 0.000 2.563 279 F HA 0.190 4.717 4.527 -0.001 0.000 0.363 279 F C 0.714 176.664 175.800 0.250 0.000 1.123 279 F CA -0.390 57.681 58.000 0.119 0.000 1.307 279 F CB 0.225 39.345 39.000 0.200 0.000 1.115 279 F HN 0.476 nan 8.300 nan 0.000 0.592 280 L N 0.413 121.921 121.223 0.475 0.000 2.399 280 L HA 0.614 4.953 4.340 -0.001 0.000 0.265 280 L C 0.539 177.666 176.870 0.428 0.000 1.089 280 L CA -0.243 54.847 54.840 0.417 0.000 0.802 280 L CB 1.317 43.543 42.059 0.278 0.000 1.180 280 L HN 0.551 nan 8.230 nan 0.000 0.454 281 S N -1.143 114.725 115.700 0.279 0.000 2.650 281 S HA 0.371 4.840 4.470 -0.001 0.000 0.240 281 S C 0.815 175.421 174.600 0.010 0.000 1.007 281 S CA -0.101 58.101 58.200 0.003 0.000 0.984 281 S CB -0.450 62.431 63.200 -0.531 0.000 0.910 281 S HN 1.063 nan 8.310 nan 0.000 0.509 282 G N 0.721 109.574 108.800 0.089 0.000 2.178 282 G HA2 0.371 4.330 3.960 -0.001 0.000 0.244 282 G HA3 0.371 4.330 3.960 -0.001 0.000 0.244 282 G C 1.185 176.118 174.900 0.055 0.000 1.213 282 G CA 0.225 45.368 45.100 0.072 0.000 0.912 282 G HN 1.398 nan 8.290 nan 0.000 0.474 283 G N 1.237 110.054 108.800 0.028 0.000 2.225 283 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.254 283 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.254 283 G C 0.462 175.358 174.900 -0.007 0.000 0.988 283 G CA 0.492 45.605 45.100 0.021 0.000 0.625 283 G HN 0.808 nan 8.290 nan 0.000 0.527 284 L N 1.588 122.788 121.223 -0.039 0.000 2.375 284 L HA 0.658 4.997 4.340 -0.001 0.000 0.268 284 L C 1.301 178.088 176.870 -0.139 0.000 1.058 284 L CA -0.335 54.446 54.840 -0.099 0.000 0.803 284 L CB 1.660 43.633 42.059 -0.144 0.000 1.212 284 L HN 0.389 nan 8.230 nan 0.000 0.451 285 S N -0.464 115.137 115.700 -0.165 0.000 2.632 285 S HA 0.160 4.629 4.470 -0.001 0.000 0.267 285 S C 0.716 175.198 174.600 -0.196 0.000 1.276 285 S CA -0.656 57.458 58.200 -0.144 0.000 0.998 285 S CB 1.196 64.323 63.200 -0.122 0.000 0.953 285 S HN 0.680 nan 8.310 nan 0.000 0.547 286 E N 0.177 120.290 120.200 -0.145 0.000 2.118 286 E HA -0.134 4.215 4.350 -0.001 0.000 0.195 286 E C 1.842 178.322 176.600 -0.200 0.000 0.992 286 E CA 1.372 57.676 56.400 -0.160 0.000 0.804 286 E CB -0.412 29.245 29.700 -0.071 0.000 0.741 286 E HN 0.527 nan 8.360 nan 0.000 0.458 287 V N 1.146 120.961 119.914 -0.164 0.000 2.323 287 V HA -0.257 3.862 4.120 -0.001 0.000 0.244 287 V C 2.256 178.177 176.094 -0.289 0.000 1.041 287 V CA 1.718 63.921 62.300 -0.161 0.000 1.025 287 V CB -0.583 31.194 31.823 -0.077 0.000 0.656 287 V HN 0.225 nan 8.190 nan 0.000 0.451 288 Q N 0.228 119.806 119.800 -0.371 0.000 2.077 288 Q HA -0.244 4.096 4.340 -0.001 0.000 0.206 288 Q C 2.438 178.028 176.000 -0.684 0.000 0.989 288 Q CA 1.963 57.357 55.803 -0.683 0.000 0.853 288 Q CB -0.531 27.750 28.738 -0.762 0.000 0.907 288 Q HN 0.663 nan 8.270 nan 0.000 0.418 289 A N 0.445 122.971 122.820 -0.490 0.000 1.948 289 A HA -0.231 4.089 4.320 -0.001 0.000 0.220 289 A C 2.243 179.680 177.584 -0.245 0.000 1.177 289 A CA 1.988 53.775 52.037 -0.416 0.000 0.636 289 A CB -0.479 18.056 19.000 -0.776 0.000 0.815 289 A HN 0.270 nan 8.150 nan 0.000 0.449 290 S N -0.699 114.772 115.700 -0.381 0.000 2.377 290 S HA -0.080 4.389 4.470 -0.001 0.000 0.223 290 S C 1.845 176.066 174.600 -0.630 0.000 1.030 290 S CA 1.129 58.987 58.200 -0.569 0.000 0.970 290 S CB -0.243 62.425 63.200 -0.888 0.000 0.830 290 S HN 0.713 nan 8.310 nan 0.000 0.473 291 E N 0.294 120.204 120.200 -0.483 0.000 2.051 291 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 291 E C 1.766 178.402 176.600 0.060 0.000 0.991 291 E CA 1.175 57.480 56.400 -0.158 0.000 0.799 291 E CB -0.225 29.444 29.700 -0.053 0.000 0.748 291 E HN 0.464 nan 8.360 nan 0.000 0.449 292 Y N 0.431 120.658 120.300 -0.122 0.000 2.163 292 Y HA -0.151 4.398 4.550 -0.001 0.000 0.288 292 Y C 2.301 178.133 175.900 -0.114 0.000 1.136 292 Y CA 0.456 58.494 58.100 -0.104 0.000 1.147 292 Y CB -0.921 37.465 38.460 -0.123 0.000 0.987 292 Y HN 0.092 nan 8.280 nan 0.000 0.509 293 L N 0.873 122.135 121.223 0.065 0.000 2.083 293 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 293 L C 1.959 178.845 176.870 0.026 0.000 1.083 293 L CA 1.931 56.793 54.840 0.036 0.000 0.752 293 L CB -1.055 41.061 42.059 0.095 0.000 0.899 293 L HN 0.164 nan 8.230 nan 0.000 0.433 294 N N -0.248 118.451 118.700 -0.001 0.000 2.084 294 N HA -0.160 4.579 4.740 -0.001 0.000 0.190 294 N C 1.843 177.398 175.510 0.076 0.000 1.030 294 N CA 1.706 54.786 53.050 0.050 0.000 0.849 294 N CB -0.271 38.279 38.487 0.105 0.000 1.012 294 N HN 0.448 nan 8.380 nan 0.000 0.423 295 A N 0.615 123.484 122.820 0.083 0.000 1.902 295 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 295 A C 2.339 179.957 177.584 0.056 0.000 1.181 295 A CA 1.211 53.293 52.037 0.076 0.000 0.623 295 A CB -0.865 18.183 19.000 0.080 0.000 0.818 295 A HN 0.423 nan 8.150 nan 0.000 0.443 296 I N 0.140 120.732 120.570 0.036 0.000 2.208 296 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 296 I C 1.246 177.404 176.117 0.069 0.000 1.097 296 I CA 1.136 62.461 61.300 0.041 0.000 1.363 296 I CB -0.354 37.648 38.000 0.004 0.000 1.051 296 I HN 0.320 nan 8.210 nan 0.000 0.413 297 N N 1.219 119.956 118.700 0.061 0.000 2.421 297 N HA -0.005 4.734 4.740 -0.001 0.000 0.201 297 N C 0.406 175.947 175.510 0.052 0.000 1.198 297 N CA 0.408 53.490 53.050 0.053 0.000 0.838 297 N CB -0.004 38.506 38.487 0.038 0.000 1.011 297 N HN 0.428 nan 8.380 nan 0.000 0.463 298 N N -0.671 118.063 118.700 0.056 0.000 2.184 298 N HA -0.017 4.722 4.740 -0.001 0.000 0.234 298 N C -0.427 175.114 175.510 0.052 0.000 1.282 298 N CA -0.001 53.080 53.050 0.052 0.000 0.877 298 N CB 0.978 39.499 38.487 0.057 0.000 1.184 298 N HN -0.056 nan 8.380 nan 0.000 0.510 299 S N 2.147 117.882 115.700 0.057 0.000 2.548 299 S HA 0.251 4.720 4.470 -0.001 0.000 0.277 299 S C -1.323 173.308 174.600 0.051 0.000 1.315 299 S CA -0.940 57.298 58.200 0.064 0.000 1.050 299 S CB 1.110 64.356 63.200 0.077 0.000 0.918 299 S HN 0.100 nan 8.310 nan 0.000 0.497 300 P HA 0.149 nan 4.420 nan 0.000 0.245 300 P C 0.135 177.455 177.300 0.032 0.000 1.206 300 P CA 0.108 63.229 63.100 0.036 0.000 0.781 300 P CB 0.106 31.826 31.700 0.034 0.000 0.994 301 L N 0.963 122.213 121.223 0.045 0.000 2.472 301 L HA 0.237 4.577 4.340 -0.001 0.000 0.260 301 L C -1.887 174.987 176.870 0.007 0.000 1.209 301 L CA -2.072 52.787 54.840 0.031 0.000 0.817 301 L CB -0.711 41.369 42.059 0.036 0.000 1.106 301 L HN -0.206 nan 8.230 nan 0.000 0.479 302 P HA 0.103 nan 4.420 nan 0.000 0.267 302 P C -1.190 176.054 177.300 -0.094 0.000 1.205 302 P CA 0.013 63.078 63.100 -0.058 0.000 0.765 302 P CB 0.350 32.017 31.700 -0.056 0.000 0.828 303 R N 3.167 123.548 120.500 -0.199 0.000 3.107 303 R HA 0.197 4.536 4.340 -0.001 0.000 0.224 303 R C -2.490 173.518 176.300 -0.487 0.000 1.734 303 R CA -1.111 54.767 56.100 -0.370 0.000 1.303 303 R CB 0.055 30.328 30.300 -0.044 0.000 1.570 303 R HN 0.210 nan 8.270 nan 0.000 0.606 304 P HA -0.099 nan 4.420 nan 0.000 0.225 304 P C -0.241 176.884 177.300 -0.293 0.000 1.156 304 P CA 0.880 63.732 63.100 -0.413 0.000 0.787 304 P CB 0.049 31.539 31.700 -0.350 0.000 0.802 305 Y N -0.884 119.424 120.300 0.014 0.000 2.301 305 Y HA 0.422 4.971 4.550 -0.001 0.000 0.328 305 Y C 0.533 176.478 175.900 0.075 0.000 1.242 305 Y CA -2.655 55.467 58.100 0.036 0.000 1.323 305 Y CB -0.652 37.804 38.460 -0.006 0.000 1.266 305 Y HN -0.251 nan 8.280 nan 0.000 0.527 306 F N 3.489 123.518 119.950 0.132 0.000 2.578 306 F HA 0.299 4.825 4.527 -0.001 0.000 0.381 306 F C -0.739 175.102 175.800 0.068 0.000 1.069 306 F CA -0.611 57.426 58.000 0.062 0.000 1.231 306 F CB 0.088 39.087 39.000 -0.001 0.000 1.086 306 F HN 0.439 nan 8.300 nan 0.000 0.564 307 L N 7.118 128.101 121.223 -0.400 0.000 2.294 307 L HA 0.397 4.737 4.340 -0.001 0.000 0.283 307 L C 0.047 176.639 176.870 -0.464 0.000 1.015 307 L CA -0.219 54.469 54.840 -0.254 0.000 0.831 307 L CB 1.025 43.120 42.059 0.061 0.000 1.217 307 L HN 0.725 nan 8.230 nan 0.000 0.420 308 S N 2.363 117.834 115.700 -0.380 0.000 3.331 308 S HA 0.747 5.216 4.470 -0.001 0.000 0.316 308 S C -1.191 173.394 174.600 -0.025 0.000 1.104 308 S CA -0.446 57.601 58.200 -0.254 0.000 0.977 308 S CB 1.243 64.197 63.200 -0.410 0.000 1.370 308 S HN 0.325 nan 8.310 nan 0.000 0.731 309 F N 0.336 120.127 119.950 -0.265 0.000 2.579 309 F HA 0.870 5.397 4.527 -0.001 0.000 0.324 309 F C -0.122 175.444 175.800 -0.391 0.000 1.058 309 F CA -0.925 56.740 58.000 -0.559 0.000 0.944 309 F CB 1.737 40.004 39.000 -1.222 0.000 1.245 309 F HN 0.333 nan 8.300 nan 0.000 0.477 310 S N 1.846 117.400 115.700 -0.243 0.000 2.486 310 S HA 0.418 4.887 4.470 -0.001 0.000 0.144 310 S C -1.804 172.946 174.600 0.250 0.000 1.542 310 S CA -0.395 57.791 58.200 -0.023 0.000 1.262 310 S CB -0.668 62.535 63.200 0.004 0.000 1.462 310 S HN 0.513 nan 8.310 nan 0.000 0.381 311 Y N 0.948 121.451 120.300 0.338 0.000 2.376 311 Y HA 0.779 5.329 4.550 -0.001 0.000 0.325 311 Y C 0.974 177.003 175.900 0.215 0.000 1.199 311 Y CA -0.714 57.541 58.100 0.258 0.000 1.206 311 Y CB 1.179 39.781 38.460 0.236 0.000 1.229 311 Y HN 0.467 nan 8.280 nan 0.000 0.480 312 A N 2.390 125.410 122.820 0.333 0.000 2.213 312 A HA 0.174 4.493 4.320 -0.001 0.000 0.220 312 A C 2.057 179.755 177.584 0.190 0.000 2.232 312 A CA 0.298 52.469 52.037 0.224 0.000 1.017 312 A CB -0.371 18.729 19.000 0.167 0.000 1.372 312 A HN 0.728 nan 8.150 nan 0.000 0.614 313 R N 0.009 120.590 120.500 0.135 0.000 2.091 313 R HA -0.104 4.235 4.340 -0.001 0.000 0.238 313 R C 1.974 178.319 176.300 0.075 0.000 1.136 313 R CA 1.562 57.722 56.100 0.101 0.000 0.959 313 R CB -0.370 29.965 30.300 0.060 0.000 0.856 313 R HN 0.472 nan 8.270 nan 0.000 0.437 314 A N 0.164 122.993 122.820 0.015 0.000 2.225 314 A HA -0.056 4.263 4.320 -0.001 0.000 0.215 314 A C 1.772 179.385 177.584 0.048 0.000 1.164 314 A CA 0.930 52.920 52.037 -0.078 0.000 0.710 314 A CB -0.091 18.663 19.000 -0.410 0.000 0.780 314 A HN 0.390 nan 8.150 nan 0.000 0.473 315 L N -2.770 118.563 121.223 0.183 0.000 2.717 315 L HA 0.083 4.422 4.340 -0.001 0.000 0.239 315 L C 2.206 179.282 176.870 0.344 0.000 1.086 315 L CA 0.357 55.365 54.840 0.280 0.000 0.897 315 L CB 0.139 42.450 42.059 0.420 0.000 1.214 315 L HN 0.360 nan 8.230 nan 0.000 0.508 316 Q N -1.462 118.481 119.800 0.239 0.000 2.378 316 Q HA 0.041 4.381 4.340 -0.001 0.000 0.229 316 Q C 2.053 178.170 176.000 0.194 0.000 0.882 316 Q CA 0.476 56.397 55.803 0.197 0.000 0.936 316 Q CB 0.630 29.462 28.738 0.157 0.000 1.092 316 Q HN 0.225 nan 8.270 nan 0.000 0.535 317 S N 1.000 116.796 115.700 0.159 0.000 2.404 317 S HA -0.275 4.195 4.470 -0.001 0.000 0.230 317 S C 1.992 176.674 174.600 0.136 0.000 1.046 317 S CA 2.139 60.417 58.200 0.130 0.000 1.135 317 S CB -0.317 62.932 63.200 0.082 0.000 1.056 317 S HN 0.382 nan 8.310 nan 0.000 0.426 318 S N 1.172 116.951 115.700 0.131 0.000 2.382 318 S HA 0.026 4.495 4.470 -0.001 0.000 0.228 318 S C 2.187 176.883 174.600 0.161 0.000 1.027 318 S CA 1.041 59.319 58.200 0.131 0.000 0.991 318 S CB -0.697 62.579 63.200 0.127 0.000 0.823 318 S HN 0.706 nan 8.310 nan 0.000 0.469 319 A N 1.347 124.283 122.820 0.192 0.000 1.902 319 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 319 A C 2.100 179.820 177.584 0.226 0.000 1.181 319 A CA 1.316 53.471 52.037 0.197 0.000 0.623 319 A CB -0.705 18.403 19.000 0.180 0.000 0.818 319 A HN 0.419 nan 8.150 nan 0.000 0.443 320 L N -0.035 121.338 121.223 0.250 0.000 2.046 320 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 320 L C 2.317 179.352 176.870 0.276 0.000 1.077 320 L CA 2.623 57.668 54.840 0.343 0.000 0.747 320 L CB -0.477 41.768 42.059 0.309 0.000 0.896 320 L HN 0.481 nan 8.230 nan 0.000 0.432 321 K N -0.821 119.688 120.400 0.181 0.000 2.025 321 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 321 K C 1.958 178.625 176.600 0.111 0.000 1.049 321 K CA 1.278 57.634 56.287 0.115 0.000 0.933 321 K CB -0.256 32.296 32.500 0.086 0.000 0.714 321 K HN 0.400 nan 8.250 nan 0.000 0.438 322 A N 0.115 123.021 122.820 0.143 0.000 2.067 322 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 322 A C 1.769 179.463 177.584 0.183 0.000 1.158 322 A CA 1.098 53.215 52.037 0.133 0.000 0.661 322 A CB -0.746 18.335 19.000 0.134 0.000 0.801 322 A HN 0.723 nan 8.150 nan 0.000 0.452 323 W N 0.074 121.381 121.300 0.013 0.000 2.443 323 W HA 0.212 4.871 4.660 -0.001 0.000 0.296 323 W C 1.632 178.126 176.519 -0.042 0.000 1.202 323 W CA 1.492 58.831 57.345 -0.010 0.000 1.312 323 W CB -0.412 29.046 29.460 -0.004 0.000 1.120 323 W HN 0.621 nan 8.180 nan 0.000 0.536 324 G N 0.053 108.770 108.800 -0.137 0.000 2.180 324 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.263 324 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.263 324 G C 1.304 175.738 174.900 -0.776 0.000 0.989 324 G CA 1.132 46.024 45.100 -0.346 0.000 0.692 324 G HN 1.512 nan 8.290 nan 0.000 0.526 325 G N -1.475 106.325 108.800 -1.668 0.000 2.155 325 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.257 325 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.257 325 G C 0.248 174.239 174.900 -1.515 0.000 0.983 325 G CA 1.403 45.079 45.100 -2.373 0.000 0.676 325 G HN 1.021 nan 8.290 nan 0.000 0.528 326 K N -0.735 118.965 120.400 -1.166 0.000 2.208 326 K HA 0.491 4.810 4.320 -0.001 0.000 0.247 326 K C 0.930 177.402 176.600 -0.215 0.000 0.953 326 K CA -0.534 55.446 56.287 -0.512 0.000 0.837 326 K CB 1.693 33.997 32.500 -0.326 0.000 1.131 326 K HN 0.017 nan 8.250 nan 0.000 0.431 327 E N 1.098 121.267 120.200 -0.052 0.000 2.110 327 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 327 E C 1.344 177.988 176.600 0.073 0.000 0.988 327 E CA 2.037 58.482 56.400 0.075 0.000 0.804 327 E CB -0.024 29.701 29.700 0.043 0.000 0.745 327 E HN 0.582 nan 8.360 nan 0.000 0.458 328 S N -1.512 114.196 115.700 0.014 0.000 2.515 328 S HA 0.037 4.506 4.470 -0.001 0.000 0.231 328 S C 1.883 176.512 174.600 0.049 0.000 0.987 328 S CA 0.575 58.788 58.200 0.022 0.000 0.936 328 S CB -0.039 63.155 63.200 -0.010 0.000 0.766 328 S HN 0.311 nan 8.310 nan 0.000 0.528 329 G N 0.962 109.806 108.800 0.074 0.000 2.887 329 G HA2 0.277 4.236 3.960 -0.001 0.000 0.211 329 G HA3 0.277 4.236 3.960 -0.001 0.000 0.211 329 G C 1.181 176.260 174.900 0.298 0.000 1.152 329 G CA -0.102 45.086 45.100 0.146 0.000 0.769 329 G HN 0.453 nan 8.290 nan 0.000 0.541 330 L N 0.930 122.355 121.223 0.337 0.000 1.997 330 L HA -0.223 4.116 4.340 -0.001 0.000 0.216 330 L C 3.376 180.327 176.870 0.134 0.000 1.074 330 L CA 1.525 56.504 54.840 0.232 0.000 0.763 330 L CB -0.514 41.638 42.059 0.155 0.000 0.890 330 L HN 0.301 nan 8.230 nan 0.000 0.434 331 A N -0.117 122.772 122.820 0.115 0.000 1.873 331 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 331 A C 2.499 180.143 177.584 0.100 0.000 1.193 331 A CA 2.289 54.382 52.037 0.093 0.000 0.629 331 A CB -0.864 18.181 19.000 0.075 0.000 0.826 331 A HN 0.466 nan 8.150 nan 0.000 0.447 332 A N -0.798 122.086 122.820 0.106 0.000 1.873 332 A HA 0.187 4.506 4.320 -0.001 0.000 0.215 332 A C 2.475 180.136 177.584 0.130 0.000 1.186 332 A CA 1.858 53.957 52.037 0.103 0.000 0.616 332 A CB -1.473 17.581 19.000 0.090 0.000 0.823 332 A HN 0.818 nan 8.150 nan 0.000 0.442 333 G N -0.456 108.442 108.800 0.164 0.000 2.442 333 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.219 333 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.219 333 G C 1.755 176.746 174.900 0.152 0.000 1.141 333 G CA 0.999 46.202 45.100 0.172 0.000 0.763 333 G HN 0.570 nan 8.290 nan 0.000 0.554 334 R N -0.313 120.266 120.500 0.131 0.000 2.148 334 R HA 0.124 4.464 4.340 -0.001 0.000 0.223 334 R C 2.752 179.181 176.300 0.216 0.000 1.088 334 R CA 0.431 56.641 56.100 0.184 0.000 0.985 334 R CB -0.127 30.250 30.300 0.127 0.000 0.880 334 R HN 0.274 nan 8.270 nan 0.000 0.451 335 R N 0.137 120.733 120.500 0.161 0.000 2.073 335 R HA -0.002 4.338 4.340 -0.001 0.000 0.229 335 R C 2.236 178.632 176.300 0.159 0.000 1.120 335 R CA 1.296 57.479 56.100 0.138 0.000 0.967 335 R CB -0.213 30.142 30.300 0.091 0.000 0.862 335 R HN 0.158 nan 8.270 nan 0.000 0.436 336 A N 0.811 123.734 122.820 0.171 0.000 1.930 336 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 336 A C 1.882 179.616 177.584 0.251 0.000 1.175 336 A CA 0.910 53.063 52.037 0.194 0.000 0.627 336 A CB -0.495 18.608 19.000 0.171 0.000 0.815 336 A HN 0.334 nan 8.150 nan 0.000 0.443 337 F N 0.723 120.739 119.950 0.109 0.000 2.084 337 F HA -0.069 4.457 4.527 -0.002 0.000 0.296 337 F C 1.832 177.712 175.800 0.133 0.000 1.111 337 F CA 1.515 59.575 58.000 0.100 0.000 1.224 337 F CB -0.540 38.494 39.000 0.056 0.000 0.991 337 F HN 0.116 nan 8.300 nan 0.000 0.471 338 L N -0.248 120.947 121.223 -0.047 0.000 2.187 338 L HA -0.242 4.097 4.340 -0.001 0.000 0.213 338 L C 2.515 179.336 176.870 -0.081 0.000 1.100 338 L CA 1.582 56.370 54.840 -0.087 0.000 0.765 338 L CB -0.987 41.163 42.059 0.152 0.000 0.904 338 L HN 0.318 nan 8.230 nan 0.000 0.437 339 H N 0.317 119.335 119.070 -0.087 0.000 2.299 339 H HA -0.081 4.474 4.556 -0.001 0.000 0.302 339 H C 2.414 177.646 175.328 -0.159 0.000 1.078 339 H CA 1.531 57.521 56.048 -0.095 0.000 1.323 339 H CB 0.132 29.880 29.762 -0.024 0.000 1.381 339 H HN -0.008 nan 8.280 nan 0.000 0.498 340 R N 0.184 120.529 120.500 -0.259 0.000 2.096 340 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 340 R C 2.443 178.508 176.300 -0.392 0.000 1.127 340 R CA 1.007 56.917 56.100 -0.316 0.000 0.968 340 R CB -0.677 29.566 30.300 -0.096 0.000 0.861 340 R HN 0.474 nan 8.270 nan 0.000 0.440 341 A N 1.221 123.788 122.820 -0.423 0.000 1.902 341 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 341 A C 2.241 179.450 177.584 -0.625 0.000 1.181 341 A CA 1.410 53.200 52.037 -0.411 0.000 0.623 341 A CB -0.475 18.317 19.000 -0.347 0.000 0.818 341 A HN 0.243 nan 8.150 nan 0.000 0.443 342 R N -1.168 118.786 120.500 -0.909 0.000 2.081 342 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 342 R C 2.043 178.011 176.300 -0.554 0.000 1.131 342 R CA 1.697 57.104 56.100 -1.156 0.000 0.960 342 R CB -0.277 29.537 30.300 -0.811 0.000 0.856 342 R HN 0.399 nan 8.270 nan 0.000 0.436 343 M N 1.002 120.330 119.600 -0.454 0.000 2.108 343 M HA -0.157 4.323 4.480 -0.001 0.000 0.261 343 M C 1.631 177.781 176.300 -0.249 0.000 1.066 343 M CA 1.516 56.672 55.300 -0.241 0.000 1.107 343 M CB -1.150 31.287 32.600 -0.271 0.000 1.356 343 M HN 0.205 nan 8.290 nan 0.000 0.406 344 N N -0.223 118.212 118.700 -0.442 0.000 2.331 344 N HA -0.076 4.663 4.740 -0.001 0.000 0.180 344 N C 1.866 177.191 175.510 -0.308 0.000 1.019 344 N CA 1.038 53.735 53.050 -0.589 0.000 0.881 344 N CB -0.143 37.556 38.487 -1.314 0.000 0.972 344 N HN 0.307 nan 8.380 nan 0.000 0.435 345 S N 0.661 116.257 115.700 -0.172 0.000 2.368 345 S HA -0.028 4.441 4.470 -0.001 0.000 0.224 345 S C 1.890 176.537 174.600 0.079 0.000 1.029 345 S CA 0.764 59.024 58.200 0.099 0.000 0.988 345 S CB 0.040 63.298 63.200 0.097 0.000 0.838 345 S HN 0.069 nan 8.310 nan 0.000 0.462 346 M N 1.342 120.947 119.600 0.008 0.000 2.175 346 M HA 0.102 4.581 4.480 -0.001 0.000 0.264 346 M C 2.519 178.873 176.300 0.089 0.000 1.063 346 M CA 1.388 56.727 55.300 0.065 0.000 1.119 346 M CB -1.960 30.686 32.600 0.077 0.000 1.377 346 M HN 0.483 nan 8.290 nan 0.000 0.415 347 A N -0.264 122.582 122.820 0.043 0.000 1.902 347 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 347 A C 2.209 179.817 177.584 0.040 0.000 1.181 347 A CA 1.549 53.594 52.037 0.015 0.000 0.623 347 A CB -0.732 18.173 19.000 -0.158 0.000 0.818 347 A HN 0.482 nan 8.150 nan 0.000 0.443 348 Q N 0.004 119.841 119.800 0.062 0.000 2.181 348 Q HA -0.096 4.243 4.340 -0.001 0.000 0.205 348 Q C 1.750 177.774 176.000 0.040 0.000 0.980 348 Q CA 1.485 57.318 55.803 0.050 0.000 0.862 348 Q CB -0.284 28.531 28.738 0.128 0.000 0.905 348 Q HN 0.713 nan 8.270 nan 0.000 0.429 349 L N -1.137 120.133 121.223 0.079 0.000 2.558 349 L HA 0.133 4.473 4.340 -0.001 0.000 0.225 349 L C 1.308 178.220 176.870 0.070 0.000 1.128 349 L CA 0.493 55.381 54.840 0.081 0.000 0.868 349 L CB -0.138 41.977 42.059 0.093 0.000 1.006 349 L HN 0.371 nan 8.230 nan 0.000 0.454 350 G N 0.885 109.729 108.800 0.072 0.000 2.153 350 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.252 350 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.252 350 G C 0.600 175.552 174.900 0.087 0.000 0.994 350 G CA 0.308 45.455 45.100 0.078 0.000 0.698 350 G HN 0.461 nan 8.290 nan 0.000 0.521 351 K N -0.548 119.908 120.400 0.093 0.000 2.593 351 K HA 0.239 4.558 4.320 -0.001 0.000 0.208 351 K C 0.186 176.836 176.600 0.085 0.000 1.051 351 K CA -0.711 55.620 56.287 0.073 0.000 1.111 351 K CB 0.610 33.143 32.500 0.055 0.000 0.849 351 K HN 0.422 nan 8.250 nan 0.000 0.479 352 Y N 2.457 122.752 120.300 -0.009 0.000 2.377 352 Y HA 0.059 4.608 4.550 -0.002 0.000 0.330 352 Y C -0.512 175.378 175.900 -0.017 0.000 1.108 352 Y CA -0.038 58.045 58.100 -0.027 0.000 1.308 352 Y CB 0.552 38.991 38.460 -0.036 0.000 1.216 352 Y HN -0.151 nan 8.280 nan 0.000 0.518 353 K N 6.162 126.109 120.400 -0.755 0.000 2.394 353 K HA 0.207 4.526 4.320 -0.001 0.000 0.260 353 K C 0.499 176.565 176.600 -0.889 0.000 0.967 353 K CA -0.920 55.003 56.287 -0.606 0.000 0.855 353 K CB 1.772 34.098 32.500 -0.291 0.000 1.101 353 K HN 0.570 nan 8.250 nan 0.000 0.433 354 R N 1.799 121.915 120.500 -0.640 0.000 2.200 354 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 354 R C 1.533 177.718 176.300 -0.193 0.000 1.127 354 R CA 2.111 58.002 56.100 -0.348 0.000 0.989 354 R CB -0.403 29.853 30.300 -0.074 0.000 0.869 354 R HN 0.668 nan 8.270 nan 0.000 0.459 355 S N -0.862 114.727 115.700 -0.184 0.000 2.474 355 S HA -0.066 4.403 4.470 -0.001 0.000 0.235 355 S C 1.025 175.577 174.600 -0.079 0.000 0.997 355 S CA 1.027 59.167 58.200 -0.100 0.000 0.949 355 S CB -0.091 63.058 63.200 -0.084 0.000 0.766 355 S HN 0.277 nan 8.310 nan 0.000 0.517 356 D N 1.815 122.144 120.400 -0.119 0.000 2.317 356 D HA 0.160 4.799 4.640 -0.001 0.000 0.211 356 D C 0.376 176.729 176.300 0.088 0.000 0.966 356 D CA 0.669 54.656 54.000 -0.023 0.000 0.876 356 D CB -0.081 40.691 40.800 -0.047 0.000 0.927 356 D HN 0.498 nan 8.370 nan 0.000 0.519 357 D N 0.069 120.505 120.400 0.060 0.000 2.592 357 D HA 0.128 4.767 4.640 -0.001 0.000 0.259 357 D C -0.048 176.288 176.300 0.061 0.000 1.144 357 D CA -0.514 53.568 54.000 0.135 0.000 1.080 357 D CB 1.304 42.210 40.800 0.176 0.000 1.225 357 D HN 0.002 nan 8.370 nan 0.000 0.619 358 D N 0.000 120.436 120.400 0.060 0.000 6.856 358 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 358 D CA 0.000 54.017 54.000 0.028 0.000 0.868 358 D CB 0.000 40.815 40.800 0.024 0.000 0.688 358 D HN 0.000 nan 8.370 nan 0.000 0.683