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 1q9r_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTITSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.312 176.300 0.020 0.000 2.045 1 D CA 0.000 54.013 54.000 0.022 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 I N 1.707 122.288 120.570 0.018 0.000 2.355 2 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 2 I C 0.032 176.154 176.117 0.009 0.000 0.999 2 I CA -1.203 60.102 61.300 0.008 0.000 1.163 2 I CB 2.033 40.037 38.000 0.006 0.000 1.316 2 I HN 0.188 nan 8.210 nan 0.000 0.454 3 V N 7.200 127.122 119.914 0.012 0.000 2.432 3 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 3 V C 0.313 176.422 176.094 0.024 0.000 1.043 3 V CA -0.336 61.977 62.300 0.022 0.000 0.925 3 V CB 1.298 33.136 31.823 0.024 0.000 0.985 3 V HN 0.565 nan 8.190 nan 0.000 0.466 4 M N 4.743 124.361 119.600 0.031 0.000 2.227 4 M HA 0.500 4.980 4.480 -0.000 0.000 0.335 4 M C -0.181 176.154 176.300 0.058 0.000 1.053 4 M CA -0.251 55.069 55.300 0.033 0.000 0.973 4 M CB 1.529 34.137 32.600 0.014 0.000 1.623 4 M HN 0.750 nan 8.290 nan 0.000 0.434 5 S N 3.348 119.087 115.700 0.065 0.000 2.538 5 S HA 0.772 5.242 4.470 -0.000 0.000 0.288 5 S C -0.890 173.767 174.600 0.095 0.000 1.108 5 S CA -0.899 57.347 58.200 0.077 0.000 0.971 5 S CB 2.521 65.761 63.200 0.067 0.000 1.041 5 S HN 0.681 nan 8.310 nan 0.000 0.483 6 Q N 0.968 120.832 119.800 0.107 0.000 2.348 6 Q HA 0.764 5.104 4.340 -0.000 0.000 0.271 6 Q C -1.105 174.967 176.000 0.119 0.000 1.067 6 Q CA -0.804 55.080 55.803 0.136 0.000 0.839 6 Q CB 2.255 31.087 28.738 0.156 0.000 1.354 6 Q HN 0.765 nan 8.270 nan 0.000 0.447 7 S N 1.380 117.160 115.700 0.133 0.000 2.540 7 S HA 0.648 5.118 4.470 -0.000 0.000 0.275 7 S C -2.688 171.972 174.600 0.101 0.000 1.123 7 S CA -1.425 56.835 58.200 0.100 0.000 0.907 7 S CB 1.511 64.760 63.200 0.083 0.000 1.081 7 S HN 0.372 nan 8.310 nan 0.000 0.476 8 P HA 0.375 nan 4.420 nan 0.000 0.282 8 P C 0.256 177.594 177.300 0.064 0.000 1.287 8 P CA -0.443 62.693 63.100 0.059 0.000 0.792 8 P CB 0.726 32.453 31.700 0.045 0.000 1.163 9 S N -0.956 114.775 115.700 0.052 0.000 2.387 9 S HA 0.009 4.479 4.470 -0.000 0.000 0.226 9 S C 1.029 175.657 174.600 0.046 0.000 1.026 9 S CA 1.078 59.306 58.200 0.048 0.000 0.972 9 S CB -0.377 62.847 63.200 0.039 0.000 0.814 9 S HN 0.790 nan 8.310 nan 0.000 0.477 10 S N -0.010 115.717 115.700 0.046 0.000 2.567 10 S HA 0.738 5.208 4.470 -0.000 0.000 0.270 10 S C -1.182 173.448 174.600 0.049 0.000 1.152 10 S CA -1.164 57.066 58.200 0.051 0.000 0.835 10 S CB 1.598 64.825 63.200 0.046 0.000 1.115 10 S HN 0.512 nan 8.310 nan 0.000 0.459 11 L N -1.681 119.576 121.223 0.057 0.000 2.775 11 L HA 1.014 5.354 4.340 -0.000 0.000 0.263 11 L C -1.493 175.417 176.870 0.065 0.000 1.017 11 L CA -1.238 53.632 54.840 0.051 0.000 0.891 11 L CB 1.120 43.200 42.059 0.034 0.000 1.482 11 L HN 1.209 nan 8.230 nan 0.000 0.410 12 A N 1.410 124.270 122.820 0.066 0.000 2.371 12 A HA 0.910 5.230 4.320 -0.000 0.000 0.311 12 A C -1.127 176.488 177.584 0.052 0.000 1.068 12 A CA -0.622 51.465 52.037 0.084 0.000 0.744 12 A CB 1.971 21.049 19.000 0.130 0.000 1.239 12 A HN 0.653 nan 8.150 nan 0.000 0.435 13 V N 1.203 121.137 119.914 0.035 0.000 2.925 13 V HA 0.490 4.610 4.120 -0.000 0.000 0.311 13 V C 0.298 176.385 176.094 -0.010 0.000 1.104 13 V CA -0.654 61.648 62.300 0.004 0.000 0.954 13 V CB 2.306 34.117 31.823 -0.019 0.000 1.022 13 V HN 0.937 nan 8.190 nan 0.000 0.427 14 S N 2.264 117.950 115.700 -0.022 0.000 2.584 14 S HA 0.600 5.070 4.470 -0.000 0.000 0.273 14 S C 0.480 175.051 174.600 -0.049 0.000 1.311 14 S CA -0.085 58.090 58.200 -0.042 0.000 1.034 14 S CB 1.351 64.529 63.200 -0.037 0.000 0.939 14 S HN 1.160 nan 8.310 nan 0.000 0.513 15 A N 1.386 124.171 122.820 -0.058 0.000 2.565 15 A HA 0.469 4.789 4.320 -0.000 0.000 0.237 15 A C 1.523 179.075 177.584 -0.054 0.000 1.053 15 A CA 0.421 52.424 52.037 -0.056 0.000 0.755 15 A CB -1.026 17.941 19.000 -0.056 0.000 0.980 15 A HN 1.751 nan 8.150 nan 0.000 0.506 16 G N 1.140 109.904 108.800 -0.060 0.000 2.234 16 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.235 16 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.235 16 G C 0.143 175.005 174.900 -0.063 0.000 0.997 16 G CA 0.394 45.459 45.100 -0.059 0.000 0.623 16 G HN 0.797 nan 8.290 nan 0.000 0.514 17 E N 0.405 120.567 120.200 -0.064 0.000 2.292 17 E HA 0.508 4.858 4.350 -0.000 0.000 0.258 17 E C 0.206 176.755 176.600 -0.086 0.000 1.115 17 E CA -0.680 55.682 56.400 -0.064 0.000 0.929 17 E CB 0.963 30.633 29.700 -0.050 0.000 1.161 17 E HN 0.400 nan 8.360 nan 0.000 0.453 18 K N 0.540 120.890 120.400 -0.083 0.000 2.143 18 K HA 0.376 4.696 4.320 -0.000 0.000 0.272 18 K C -1.035 175.502 176.600 -0.105 0.000 1.001 18 K CA -0.438 55.787 56.287 -0.104 0.000 0.915 18 K CB 0.908 33.355 32.500 -0.089 0.000 1.047 18 K HN 0.134 nan 8.250 nan 0.000 0.458 19 V N 2.818 122.647 119.914 -0.142 0.000 2.540 19 V HA 0.355 4.475 4.120 -0.000 0.000 0.302 19 V C -0.752 175.246 176.094 -0.159 0.000 1.035 19 V CA -0.666 61.548 62.300 -0.143 0.000 0.873 19 V CB 2.090 33.803 31.823 -0.182 0.000 0.992 19 V HN 0.897 nan 8.190 nan 0.000 0.428 20 T N 6.590 121.072 114.554 -0.120 0.000 2.879 20 T HA 0.735 5.085 4.350 -0.000 0.000 0.290 20 T C -0.500 174.151 174.700 -0.083 0.000 0.993 20 T CA -0.479 61.555 62.100 -0.110 0.000 0.975 20 T CB 1.277 70.106 68.868 -0.066 0.000 0.981 20 T HN 0.735 nan 8.240 nan 0.000 0.439 21 M N 0.470 120.014 119.600 -0.094 0.000 2.531 21 M HA 0.847 5.327 4.480 -0.000 0.000 0.286 21 M C -1.168 175.201 176.300 0.115 0.000 1.232 21 M CA -0.843 54.458 55.300 0.002 0.000 0.877 21 M CB 2.366 34.961 32.600 -0.009 0.000 1.726 21 M HN 0.337 nan 8.290 nan 0.000 0.463 22 S N 0.745 116.578 115.700 0.221 0.000 2.600 22 S HA 0.803 5.273 4.470 -0.000 0.000 0.300 22 S C -1.441 173.389 174.600 0.383 0.000 1.087 22 S CA -0.754 57.625 58.200 0.299 0.000 0.965 22 S CB 2.032 65.333 63.200 0.168 0.000 1.089 22 S HN 0.877 nan 8.310 nan 0.000 0.496 23 c N 2.485 121.315 118.600 0.383 0.000 2.551 23 c HA 0.729 5.299 4.570 -0.000 0.000 0.332 23 c C -0.931 173.311 174.090 0.254 0.000 1.139 23 c CA -0.635 55.846 56.329 0.253 0.000 1.328 23 c CB 0.330 42.873 42.510 0.054 0.000 1.903 23 c HN 1.025 nan 8.230 nan 0.000 0.459 24 K N 3.858 124.358 120.400 0.167 0.000 2.259 24 K HA 0.703 5.023 4.320 -0.000 0.000 0.252 24 K C -0.719 175.954 176.600 0.121 0.000 0.936 24 K CA -0.040 56.335 56.287 0.146 0.000 0.810 24 K CB 1.792 34.346 32.500 0.089 0.000 1.143 24 K HN 0.744 nan 8.250 nan 0.000 0.427 25 S N 1.170 116.951 115.700 0.135 0.000 2.537 25 S HA 0.162 4.632 4.470 -0.000 0.000 0.301 25 S C 0.806 175.430 174.600 0.040 0.000 1.092 25 S CA -0.480 57.767 58.200 0.079 0.000 1.048 25 S CB 1.370 64.627 63.200 0.096 0.000 1.053 25 S HN 0.715 nan 8.310 nan 0.000 0.501 26 S N 2.613 118.322 115.700 0.015 0.000 2.515 26 S HA 0.047 4.517 4.470 -0.000 0.000 0.231 26 S C 0.491 175.080 174.600 -0.018 0.000 0.987 26 S CA 0.254 58.456 58.200 0.003 0.000 0.936 26 S CB -0.576 62.627 63.200 0.005 0.000 0.766 26 S HN 0.868 nan 8.310 nan 0.000 0.528 27 Q N 0.035 119.810 119.800 -0.042 0.000 2.456 27 Q HA 0.605 4.945 4.340 -0.000 0.000 0.284 27 Q C -0.886 175.035 176.000 -0.133 0.000 1.061 27 Q CA -0.861 54.889 55.803 -0.088 0.000 0.799 27 Q CB 1.249 29.921 28.738 -0.111 0.000 1.445 27 Q HN 0.010 nan 8.270 nan 0.000 0.411 28 S N 1.372 116.975 115.700 -0.162 0.000 2.552 28 S HA 0.195 4.665 4.470 -0.000 0.000 0.289 28 S C 0.174 174.554 174.600 -0.366 0.000 1.304 28 S CA -0.125 57.975 58.200 -0.165 0.000 1.063 28 S CB -0.071 63.048 63.200 -0.135 0.000 0.848 28 S HN 0.523 nan 8.310 nan 0.000 0.499 29 L N 3.544 124.679 121.223 -0.146 0.000 2.719 29 L HA 0.464 4.804 4.340 -0.000 0.000 0.182 29 L C 0.700 177.573 176.870 0.005 0.000 1.940 29 L CA -1.266 53.468 54.840 -0.176 0.000 2.839 29 L CB -0.373 41.709 42.059 0.040 0.000 2.949 29 L HN 0.614 nan 8.230 nan 0.000 0.669 30 K N 1.135 121.531 120.400 -0.007 0.000 2.510 30 K HA -0.233 4.086 4.320 -0.000 0.000 0.255 30 K C -0.643 176.091 176.600 0.223 0.000 1.060 30 K CA 0.722 57.026 56.287 0.028 0.000 1.094 30 K CB -0.430 31.916 32.500 -0.258 0.000 0.730 30 K HN 0.387 nan 8.250 nan 0.000 0.438 31 N N 1.532 120.434 118.700 0.337 0.000 2.419 31 N HA 0.096 4.836 4.740 -0.000 0.000 0.264 31 N C -0.899 174.984 175.510 0.621 0.000 1.031 31 N CA -0.294 52.997 53.050 0.403 0.000 0.951 31 N CB 0.498 39.268 38.487 0.471 0.000 1.101 31 N HN 0.365 nan 8.380 nan 0.000 0.488 32 Y N 3.193 123.663 120.300 0.283 0.000 2.667 32 Y HA 0.188 4.738 4.550 -0.000 0.000 0.340 32 Y C -0.147 175.732 175.900 -0.034 0.000 1.303 32 Y CA -0.607 57.626 58.100 0.222 0.000 1.769 32 Y CB 0.298 38.903 38.460 0.242 0.000 1.804 32 Y HN 0.269 nan 8.280 nan 0.000 0.451 33 L N 2.364 123.588 121.223 0.002 0.000 2.438 33 L HA 0.785 5.124 4.340 -0.000 0.000 0.270 33 L C -1.275 175.459 176.870 -0.228 0.000 0.972 33 L CA -0.283 54.359 54.840 -0.329 0.000 0.831 33 L CB 1.526 43.019 42.059 -0.943 0.000 1.273 33 L HN 0.371 nan 8.230 nan 0.000 0.405 34 A N 4.241 126.907 122.820 -0.258 0.000 2.423 34 A HA 0.836 5.156 4.320 -0.000 0.000 0.304 34 A C -2.144 175.266 177.584 -0.289 0.000 1.104 34 A CA -0.514 51.411 52.037 -0.185 0.000 0.757 34 A CB 1.193 20.101 19.000 -0.153 0.000 1.313 34 A HN 0.731 nan 8.150 nan 0.000 0.423 35 W N 0.002 121.171 121.300 -0.219 0.000 2.702 35 W HA 0.664 5.324 4.660 -0.000 0.000 0.331 35 W C -1.264 175.051 176.519 -0.340 0.000 1.049 35 W CA 0.077 57.372 57.345 -0.084 0.000 1.230 35 W CB 1.557 31.036 29.460 0.032 0.000 1.408 35 W HN 0.598 nan 8.180 nan 0.000 0.492 36 Y N 1.254 121.829 120.300 0.458 0.000 2.485 36 Y HA 0.375 4.925 4.550 -0.000 0.000 0.345 36 Y C -0.061 175.996 175.900 0.262 0.000 0.998 36 Y CA -1.349 56.934 58.100 0.305 0.000 1.059 36 Y CB 2.125 40.749 38.460 0.273 0.000 1.234 36 Y HN 0.290 nan 8.280 nan 0.000 0.461 37 Q N 2.883 122.801 119.800 0.197 0.000 2.322 37 Q HA 0.345 4.684 4.340 -0.000 0.000 0.265 37 Q C -1.458 174.501 176.000 -0.068 0.000 0.985 37 Q CA -0.829 54.890 55.803 -0.139 0.000 0.849 37 Q CB 1.648 30.265 28.738 -0.202 0.000 1.274 37 Q HN 0.807 nan 8.270 nan 0.000 0.449 38 Q N 4.183 123.913 119.800 -0.116 0.000 2.401 38 Q HA 0.312 4.652 4.340 -0.000 0.000 0.260 38 Q C -1.227 174.729 176.000 -0.072 0.000 1.034 38 Q CA -0.443 55.347 55.803 -0.021 0.000 0.737 38 Q CB 1.138 29.941 28.738 0.109 0.000 1.227 38 Q HN 0.509 nan 8.270 nan 0.000 0.488 39 K N 3.311 123.674 120.400 -0.062 0.000 2.138 39 K HA 0.317 4.636 4.320 -0.000 0.000 0.251 39 K C -2.407 174.182 176.600 -0.018 0.000 1.015 39 K CA -1.726 54.534 56.287 -0.044 0.000 0.917 39 K CB 0.322 32.805 32.500 -0.028 0.000 1.021 39 K HN 0.410 nan 8.250 nan 0.000 0.485 40 P HA -0.085 nan 4.420 nan 0.000 0.260 40 P C 0.377 177.677 177.300 0.000 0.000 1.185 40 P CA 1.080 64.183 63.100 0.004 0.000 0.763 40 P CB 0.294 31.998 31.700 0.007 0.000 0.776 41 G N 1.933 110.735 108.800 0.003 0.000 2.189 41 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.267 41 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.267 41 G C 0.120 175.014 174.900 -0.011 0.000 0.975 41 G CA -0.069 45.029 45.100 -0.003 0.000 0.644 41 G HN 0.570 nan 8.290 nan 0.000 0.537 42 Q N -0.247 119.545 119.800 -0.014 0.000 2.333 42 Q HA 0.683 5.023 4.340 -0.000 0.000 0.266 42 Q C -0.053 175.931 176.000 -0.027 0.000 1.053 42 Q CA -0.559 55.233 55.803 -0.019 0.000 0.890 42 Q CB 1.506 30.234 28.738 -0.017 0.000 1.337 42 Q HN 0.230 nan 8.270 nan 0.000 0.474 43 S N 1.361 117.042 115.700 -0.032 0.000 2.632 43 S HA 0.375 4.845 4.470 -0.000 0.000 0.271 43 S C -2.289 172.290 174.600 -0.034 0.000 1.260 43 S CA -1.016 57.155 58.200 -0.049 0.000 1.010 43 S CB 0.424 63.594 63.200 -0.049 0.000 0.965 43 S HN 0.343 nan 8.310 nan 0.000 0.534 44 P HA 0.201 nan 4.420 nan 0.000 0.269 44 P C -0.757 176.589 177.300 0.075 0.000 1.215 44 P CA -0.203 62.902 63.100 0.008 0.000 0.780 44 P CB 0.395 32.037 31.700 -0.098 0.000 0.898 45 K N 2.584 123.073 120.400 0.149 0.000 2.397 45 K HA 0.388 4.708 4.320 -0.000 0.000 0.253 45 K C -1.015 175.711 176.600 0.210 0.000 0.932 45 K CA -1.027 55.343 56.287 0.137 0.000 0.795 45 K CB 1.081 33.602 32.500 0.035 0.000 1.159 45 K HN 0.251 nan 8.250 nan 0.000 0.424 46 L N 5.576 126.909 121.223 0.184 0.000 2.455 46 L HA 0.092 4.432 4.340 -0.000 0.000 0.272 46 L C -0.055 176.765 176.870 -0.083 0.000 1.174 46 L CA 0.668 55.485 54.840 -0.038 0.000 0.869 46 L CB 0.333 42.388 42.059 -0.007 0.000 1.130 46 L HN 0.873 nan 8.230 nan 0.000 0.474 47 L N 4.974 126.114 121.223 -0.139 0.000 2.519 47 L HA 0.329 4.669 4.340 -0.000 0.000 0.194 47 L C -0.108 176.751 176.870 -0.019 0.000 1.072 47 L CA -0.068 54.712 54.840 -0.100 0.000 0.845 47 L CB 0.177 42.161 42.059 -0.124 0.000 1.138 47 L HN 0.445 nan 8.230 nan 0.000 0.487 48 I N -0.479 120.111 120.570 0.032 0.000 2.686 48 I HA 0.342 4.512 4.170 -0.000 0.000 0.295 48 I C -1.084 175.105 176.117 0.121 0.000 1.114 48 I CA -0.680 60.672 61.300 0.086 0.000 1.038 48 I CB 1.800 39.913 38.000 0.188 0.000 1.238 48 I HN 0.043 nan 8.210 nan 0.000 0.420 49 Y N 1.045 121.344 120.300 -0.002 0.000 2.644 49 Y HA 0.594 5.144 4.550 -0.000 0.000 0.338 49 Y C -0.633 175.331 175.900 0.108 0.000 1.119 49 Y CA -1.557 56.492 58.100 -0.084 0.000 1.060 49 Y CB 0.741 39.029 38.460 -0.286 0.000 1.294 49 Y HN 0.573 nan 8.280 nan 0.000 0.472 50 W N 1.506 122.882 121.300 0.126 0.000 5.538 50 W HA -0.275 4.385 4.660 -0.000 0.000 0.377 50 W C 1.221 177.785 176.519 0.075 0.000 1.406 50 W CA 2.637 60.038 57.345 0.094 0.000 0.940 50 W CB -1.814 27.688 29.460 0.070 0.000 2.536 50 W HN 1.642 nan 8.180 nan 0.000 1.504 51 A N -2.154 120.826 122.820 0.268 0.000 3.292 51 A HA -0.420 3.900 4.320 -0.000 0.000 0.241 51 A C 1.646 179.402 177.584 0.286 0.000 0.569 51 A CA 3.961 56.176 52.037 0.298 0.000 1.149 51 A CB -1.951 17.308 19.000 0.432 0.000 1.321 51 A HN 1.444 nan 8.150 nan 0.000 0.679 52 S N -2.693 113.116 115.700 0.181 0.000 2.787 52 S HA 0.407 4.877 4.470 -0.000 0.000 0.255 52 S C 0.274 174.877 174.600 0.005 0.000 1.051 52 S CA 0.881 59.144 58.200 0.106 0.000 1.124 52 S CB 0.112 63.374 63.200 0.104 0.000 1.104 52 S HN 0.837 nan 8.310 nan 0.000 0.623 53 T N 3.647 118.138 114.554 -0.105 0.000 2.729 53 T HA 0.318 4.668 4.350 -0.000 0.000 0.296 53 T C -0.173 174.359 174.700 -0.280 0.000 0.928 53 T CA -0.285 61.655 62.100 -0.267 0.000 1.045 53 T CB 0.679 69.208 68.868 -0.566 0.000 0.902 53 T HN 0.337 nan 8.240 nan 0.000 0.500 54 R N 2.916 123.350 120.500 -0.109 0.000 2.267 54 R HA 0.170 4.509 4.340 -0.000 0.000 0.319 54 R C 0.221 176.529 176.300 0.014 0.000 1.067 54 R CA -0.581 55.503 56.100 -0.028 0.000 0.936 54 R CB 0.487 30.799 30.300 0.019 0.000 1.006 54 R HN 0.501 nan 8.270 nan 0.000 0.452 55 E N 2.308 122.555 120.200 0.079 0.000 2.418 55 E HA 0.008 4.358 4.350 -0.000 0.000 0.261 55 E C -0.770 175.882 176.600 0.086 0.000 1.070 55 E CA 0.338 56.833 56.400 0.159 0.000 0.931 55 E CB 0.858 30.648 29.700 0.150 0.000 0.954 55 E HN 0.521 nan 8.360 nan 0.000 0.439 56 S N 2.062 117.815 115.700 0.089 0.000 2.552 56 S HA 0.380 4.849 4.470 -0.000 0.000 0.289 56 S C 1.072 175.696 174.600 0.040 0.000 1.304 56 S CA 0.593 58.828 58.200 0.058 0.000 1.063 56 S CB 0.437 63.669 63.200 0.053 0.000 0.848 56 S HN 0.847 nan 8.310 nan 0.000 0.499 57 G N 1.556 110.377 108.800 0.036 0.000 2.241 57 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 57 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 57 G C 0.113 175.029 174.900 0.026 0.000 0.998 57 G CA -0.040 45.076 45.100 0.028 0.000 0.621 57 G HN 0.731 nan 8.290 nan 0.000 0.519 58 V N 3.019 122.947 119.914 0.023 0.000 2.530 58 V HA 0.430 4.550 4.120 -0.000 0.000 0.282 58 V C -1.318 174.833 176.094 0.096 0.000 1.048 58 V CA -1.177 61.128 62.300 0.008 0.000 0.997 58 V CB 1.230 33.026 31.823 -0.045 0.000 0.987 58 V HN 0.161 nan 8.190 nan 0.000 0.477 59 P HA 0.040 nan 4.420 nan 0.000 0.266 59 P C 0.245 177.695 177.300 0.250 0.000 1.195 59 P CA -0.084 63.158 63.100 0.237 0.000 0.768 59 P CB 0.393 32.288 31.700 0.325 0.000 0.838 60 D N 3.016 123.489 120.400 0.123 0.000 2.378 60 D HA -0.168 4.472 4.640 -0.000 0.000 0.222 60 D C 1.249 177.568 176.300 0.032 0.000 0.980 60 D CA 0.739 54.787 54.000 0.079 0.000 0.907 60 D CB -0.455 40.367 40.800 0.037 0.000 0.899 60 D HN 0.461 nan 8.370 nan 0.000 0.527 61 R N -0.473 120.017 120.500 -0.017 0.000 2.280 61 R HA 0.041 4.381 4.340 -0.000 0.000 0.207 61 R C -0.129 175.979 176.300 -0.319 0.000 1.043 61 R CA 0.169 56.150 56.100 -0.199 0.000 1.006 61 R CB -0.588 29.526 30.300 -0.311 0.000 0.885 61 R HN 0.055 nan 8.270 nan 0.000 0.467 62 F N 1.582 121.493 119.950 -0.065 0.000 2.405 62 F HA 0.337 4.864 4.527 -0.000 0.000 0.355 62 F C -0.023 175.715 175.800 -0.103 0.000 1.121 62 F CA -0.311 57.627 58.000 -0.103 0.000 1.112 62 F CB 1.992 40.949 39.000 -0.072 0.000 1.126 62 F HN -0.188 nan 8.300 nan 0.000 0.481 63 T N 2.296 116.850 114.554 0.001 0.000 2.879 63 T HA 0.560 4.910 4.350 -0.000 0.000 0.290 63 T C 0.015 174.670 174.700 -0.075 0.000 0.993 63 T CA -0.905 61.181 62.100 -0.023 0.000 0.975 63 T CB 1.562 70.407 68.868 -0.037 0.000 0.981 63 T HN 0.782 nan 8.240 nan 0.000 0.439 64 G N 1.764 110.549 108.800 -0.024 0.000 2.367 64 G HA2 0.646 4.606 3.960 -0.000 0.000 0.314 64 G HA3 0.646 4.606 3.960 -0.000 0.000 0.314 64 G C -0.346 174.625 174.900 0.119 0.000 1.130 64 G CA -0.508 44.607 45.100 0.026 0.000 0.864 64 G HN 0.874 nan 8.290 nan 0.000 0.486 65 S N -0.017 115.794 115.700 0.186 0.000 2.705 65 S HA 0.959 5.428 4.470 -0.000 0.000 0.280 65 S C 0.057 174.804 174.600 0.244 0.000 1.174 65 S CA -0.037 58.266 58.200 0.172 0.000 0.823 65 S CB 1.628 64.873 63.200 0.075 0.000 1.162 65 S HN 2.531 nan 8.310 nan 0.000 0.487 66 G N -0.236 108.631 108.800 0.112 0.000 2.525 66 G HA2 0.407 4.367 3.960 -0.000 0.000 0.685 66 G HA3 0.407 4.367 3.960 -0.000 0.000 0.685 66 G C -0.480 174.336 174.900 -0.140 0.000 1.290 66 G CA -0.042 45.011 45.100 -0.077 0.000 0.915 66 G HN 1.983 nan 8.290 nan 0.000 0.548 67 S N -1.608 113.775 115.700 -0.528 0.000 2.595 67 S HA 0.770 5.240 4.470 -0.000 0.000 0.270 67 S C 1.105 175.445 174.600 -0.433 0.000 1.145 67 S CA 1.275 59.302 58.200 -0.288 0.000 0.825 67 S CB 0.872 64.035 63.200 -0.061 0.000 1.107 67 S HN 3.057 nan 8.310 nan 0.000 0.461 68 G N 2.235 110.988 108.800 -0.077 0.000 2.846 68 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.317 68 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.317 68 G C 0.984 175.886 174.900 0.003 0.000 1.210 68 G CA 1.673 46.750 45.100 -0.038 0.000 0.972 68 G HN 2.035 nan 8.290 nan 0.000 0.567 69 T N -1.989 112.495 114.554 -0.117 0.000 3.054 69 T HA 0.440 4.790 4.350 -0.000 0.000 0.255 69 T C 0.160 174.813 174.700 -0.079 0.000 1.035 69 T CA 1.072 63.166 62.100 -0.010 0.000 0.941 69 T CB 0.551 69.406 68.868 -0.021 0.000 1.026 69 T HN 0.537 nan 8.240 nan 0.000 0.533 70 D N 0.566 120.693 120.400 -0.454 0.000 2.757 70 D HA 0.523 5.163 4.640 -0.000 0.000 0.249 70 D C -1.483 174.373 176.300 -0.740 0.000 1.168 70 D CA -0.335 53.455 54.000 -0.350 0.000 0.870 70 D CB 1.986 42.679 40.800 -0.178 0.000 1.411 70 D HN 0.181 nan 8.370 nan 0.000 0.525 71 F N 0.050 120.086 119.950 0.143 0.000 2.603 71 F HA 0.475 5.002 4.527 -0.000 0.000 0.317 71 F C 0.355 176.365 175.800 0.350 0.000 1.066 71 F CA -0.528 57.618 58.000 0.245 0.000 0.941 71 F CB 2.473 41.633 39.000 0.266 0.000 1.291 71 F HN -0.057 nan 8.300 nan 0.000 0.472 72 T N 2.613 117.468 114.554 0.502 0.000 2.916 72 T HA 0.564 4.914 4.350 -0.000 0.000 0.298 72 T C -1.830 172.865 174.700 -0.009 0.000 1.031 72 T CA -0.481 61.778 62.100 0.264 0.000 0.993 72 T CB 1.916 70.842 68.868 0.096 0.000 1.045 72 T HN 0.448 nan 8.240 nan 0.000 0.454 73 L N 2.952 123.904 121.223 -0.452 0.000 2.325 73 L HA 0.733 5.073 4.340 -0.000 0.000 0.281 73 L C -0.613 175.989 176.870 -0.446 0.000 1.004 73 L CA 0.138 54.483 54.840 -0.825 0.000 0.823 73 L CB 1.524 42.572 42.059 -1.684 0.000 1.236 73 L HN 0.657 nan 8.230 nan 0.000 0.415 74 T N 6.440 120.807 114.554 -0.311 0.000 2.807 74 T HA 0.630 4.980 4.350 -0.000 0.000 0.279 74 T C -0.315 174.221 174.700 -0.273 0.000 0.993 74 T CA -0.162 61.794 62.100 -0.240 0.000 0.970 74 T CB 1.023 69.797 68.868 -0.158 0.000 0.950 74 T HN 0.430 nan 8.240 nan 0.000 0.441 75 I N 3.574 123.953 120.570 -0.319 0.000 2.382 75 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 75 I C 0.772 176.695 176.117 -0.323 0.000 1.002 75 I CA -0.855 60.178 61.300 -0.446 0.000 1.135 75 I CB 1.721 39.391 38.000 -0.549 0.000 1.288 75 I HN 0.641 nan 8.210 nan 0.000 0.448 76 T N 0.686 115.061 114.554 -0.298 0.000 2.928 76 T HA 0.315 4.665 4.350 -0.000 0.000 0.284 76 T C 0.512 175.090 174.700 -0.203 0.000 1.008 76 T CA -0.686 61.293 62.100 -0.202 0.000 1.057 76 T CB 1.425 70.204 68.868 -0.149 0.000 1.018 76 T HN 0.591 nan 8.240 nan 0.000 0.493 77 S N 0.143 115.757 115.700 -0.143 0.000 3.447 77 S HA -0.113 4.356 4.470 -0.000 0.000 0.371 77 S C 0.538 175.053 174.600 -0.141 0.000 0.951 77 S CA 0.119 58.248 58.200 -0.119 0.000 1.269 77 S CB -2.211 60.930 63.200 -0.098 0.000 0.919 77 S HN 0.847 nan 8.310 nan 0.000 0.516 78 V N 1.617 121.441 119.914 -0.150 0.000 2.788 78 V HA -0.010 4.110 4.120 -0.000 0.000 0.307 78 V C 0.942 176.982 176.094 -0.089 0.000 1.069 78 V CA 0.557 62.768 62.300 -0.148 0.000 1.173 78 V CB 0.493 32.242 31.823 -0.124 0.000 0.925 78 V HN 0.622 nan 8.190 nan 0.000 0.492 79 Q N 2.124 121.887 119.800 -0.062 0.000 2.297 79 Q HA 0.614 4.954 4.340 -0.000 0.000 0.269 79 Q C 1.175 177.173 176.000 -0.004 0.000 1.051 79 Q CA -0.320 55.467 55.803 -0.027 0.000 0.869 79 Q CB 1.817 30.552 28.738 -0.006 0.000 1.346 79 Q HN 0.749 nan 8.270 nan 0.000 0.457 80 A N 1.238 124.050 122.820 -0.013 0.000 1.948 80 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 80 A C 1.716 179.307 177.584 0.011 0.000 1.177 80 A CA 2.273 54.301 52.037 -0.016 0.000 0.636 80 A CB -0.660 18.320 19.000 -0.033 0.000 0.815 80 A HN 0.890 nan 8.150 nan 0.000 0.449 81 E N -0.449 119.769 120.200 0.030 0.000 2.478 81 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 81 E C 0.276 176.939 176.600 0.104 0.000 1.046 81 E CA 0.948 57.379 56.400 0.052 0.000 0.870 81 E CB -0.249 29.484 29.700 0.055 0.000 0.818 81 E HN 0.473 nan 8.360 nan 0.000 0.527 82 D N 0.967 121.450 120.400 0.138 0.000 2.363 82 D HA -0.003 4.637 4.640 -0.000 0.000 0.226 82 D C 0.489 176.940 176.300 0.251 0.000 1.020 82 D CA 0.081 54.236 54.000 0.259 0.000 0.892 82 D CB -0.104 40.844 40.800 0.246 0.000 0.900 82 D HN 0.232 nan 8.370 nan 0.000 0.531 83 L N 0.927 122.231 121.223 0.135 0.000 2.628 83 L HA 0.244 4.584 4.340 -0.000 0.000 0.274 83 L C -0.105 176.810 176.870 0.075 0.000 1.209 83 L CA 0.391 55.295 54.840 0.105 0.000 0.930 83 L CB -0.082 42.000 42.059 0.039 0.000 1.183 83 L HN 0.057 nan 8.230 nan 0.000 0.492 84 A N 3.565 126.426 122.820 0.068 0.000 2.452 84 A HA 0.592 4.912 4.320 -0.000 0.000 0.294 84 A C -1.588 175.923 177.584 -0.123 0.000 1.010 84 A CA -0.435 51.538 52.037 -0.108 0.000 0.613 84 A CB 0.419 19.193 19.000 -0.377 0.000 1.363 84 A HN 0.467 nan 8.150 nan 0.000 0.463 85 V N 0.887 120.677 119.914 -0.207 0.000 2.435 85 V HA 0.523 4.643 4.120 -0.000 0.000 0.290 85 V C -1.196 174.671 176.094 -0.378 0.000 1.030 85 V CA -0.186 61.993 62.300 -0.202 0.000 0.881 85 V CB 0.945 32.657 31.823 -0.185 0.000 0.983 85 V HN 0.675 nan 8.190 nan 0.000 0.445 86 Y N 4.055 124.292 120.300 -0.105 0.000 2.341 86 Y HA 0.617 5.167 4.550 -0.000 0.000 0.337 86 Y C -0.454 175.460 175.900 0.024 0.000 1.014 86 Y CA -0.476 57.681 58.100 0.093 0.000 1.111 86 Y CB 1.416 39.996 38.460 0.201 0.000 1.194 86 Y HN 0.528 nan 8.280 nan 0.000 0.462 87 Y N 1.968 122.556 120.300 0.479 0.000 2.409 87 Y HA 0.524 5.074 4.550 -0.000 0.000 0.343 87 Y C 0.194 176.290 175.900 0.327 0.000 0.973 87 Y CA -1.282 57.049 58.100 0.385 0.000 1.064 87 Y CB 1.321 39.978 38.460 0.328 0.000 1.207 87 Y HN 0.737 nan 8.280 nan 0.000 0.452 88 c N 1.717 120.384 118.600 0.113 0.000 2.335 88 c HA 0.871 5.441 4.570 -0.000 0.000 0.363 88 c C -0.602 173.432 174.090 -0.093 0.000 1.198 88 c CA -1.059 55.023 56.329 -0.411 0.000 2.279 88 c CB 1.242 43.110 42.510 -1.070 0.000 2.334 88 c HN 0.934 nan 8.230 nan 0.000 0.559 89 K N 1.471 121.720 120.400 -0.251 0.000 2.565 89 K HA 0.369 4.689 4.320 -0.000 0.000 0.251 89 K C -1.265 175.144 176.600 -0.317 0.000 0.956 89 K CA -0.015 56.056 56.287 -0.360 0.000 0.809 89 K CB 1.799 33.965 32.500 -0.556 0.000 1.267 89 K HN 0.996 nan 8.250 nan 0.000 0.438 90 Q N 1.171 120.806 119.800 -0.274 0.000 2.230 90 Q HA 0.393 4.733 4.340 -0.000 0.000 0.248 90 Q C -0.222 175.720 176.000 -0.095 0.000 0.915 90 Q CA -0.273 55.441 55.803 -0.150 0.000 0.900 90 Q CB 1.733 30.421 28.738 -0.084 0.000 1.229 90 Q HN 0.484 nan 8.270 nan 0.000 0.439 91 S N 0.575 116.302 115.700 0.045 0.000 2.952 91 S HA 0.097 4.567 4.470 -0.000 0.000 0.251 91 S C 0.252 175.017 174.600 0.276 0.000 1.021 91 S CA -0.524 57.716 58.200 0.066 0.000 1.067 91 S CB -0.453 62.717 63.200 -0.049 0.000 1.002 91 S HN 0.683 nan 8.310 nan 0.000 0.574 92 Y N 2.847 123.254 120.300 0.178 0.000 2.200 92 Y HA 0.244 4.794 4.550 -0.000 0.000 0.290 92 Y C 0.655 176.607 175.900 0.086 0.000 1.137 92 Y CA 1.318 59.507 58.100 0.149 0.000 1.163 92 Y CB 0.064 38.529 38.460 0.007 0.000 0.988 92 Y HN 0.534 nan 8.280 nan 0.000 0.518 93 N N 0.701 119.536 118.700 0.226 0.000 2.581 93 N HA 0.303 5.042 4.740 -0.000 0.000 0.279 93 N C -0.985 174.565 175.510 0.066 0.000 1.124 93 N CA -0.227 52.895 53.050 0.120 0.000 0.833 93 N CB 0.493 39.092 38.487 0.187 0.000 1.338 93 N HN 0.267 nan 8.380 nan 0.000 0.533 94 L N 0.214 121.454 121.223 0.029 0.000 7.010 94 L HA -0.377 3.963 4.340 -0.000 0.000 0.053 94 L C -0.466 176.392 176.870 -0.021 0.000 1.604 94 L CA 1.017 55.857 54.840 0.001 0.000 1.640 94 L CB -0.722 41.338 42.059 0.001 0.000 2.749 94 L HN 0.599 nan 8.230 nan 0.000 1.088 95 R N -1.309 119.158 120.500 -0.054 0.000 2.698 95 R HA 0.729 5.069 4.340 -0.000 0.000 0.275 95 R C -1.451 174.760 176.300 -0.148 0.000 1.001 95 R CA -0.416 55.602 56.100 -0.137 0.000 0.896 95 R CB 2.204 32.377 30.300 -0.210 0.000 1.218 95 R HN 0.503 nan 8.270 nan 0.000 0.462 96 T N 1.679 116.092 114.554 -0.233 0.000 3.032 96 T HA 0.505 4.855 4.350 -0.000 0.000 0.312 96 T C -1.172 173.363 174.700 -0.275 0.000 1.078 96 T CA -0.627 61.380 62.100 -0.155 0.000 1.028 96 T CB 0.759 69.594 68.868 -0.055 0.000 1.091 96 T HN 0.203 nan 8.240 nan 0.000 0.457 97 F N 1.303 121.228 119.950 -0.042 0.000 2.397 97 F HA 0.645 5.172 4.527 -0.000 0.000 0.331 97 F C 1.375 177.195 175.800 0.034 0.000 1.090 97 F CA -0.299 57.688 58.000 -0.023 0.000 1.065 97 F CB 1.002 39.951 39.000 -0.086 0.000 1.184 97 F HN 0.729 nan 8.300 nan 0.000 0.499 98 G N 0.285 109.246 108.800 0.269 0.000 2.621 98 G HA2 0.372 4.332 3.960 -0.000 0.000 0.271 98 G HA3 0.372 4.332 3.960 -0.000 0.000 0.271 98 G C 0.936 176.033 174.900 0.327 0.000 1.236 98 G CA -0.291 44.938 45.100 0.215 0.000 0.958 98 G HN 0.914 nan 8.290 nan 0.000 0.512 99 G N -1.551 107.388 108.800 0.232 0.000 2.920 99 G HA2 0.493 4.452 3.960 -0.000 0.000 0.208 99 G HA3 0.493 4.452 3.960 -0.000 0.000 0.208 99 G C 0.951 175.968 174.900 0.196 0.000 1.159 99 G CA 0.909 46.150 45.100 0.234 0.000 0.784 99 G HN 1.929 nan 8.290 nan 0.000 0.535 100 G N -1.466 107.380 108.800 0.076 0.000 2.705 100 G HA2 0.078 4.038 3.960 -0.000 0.000 0.686 100 G HA3 0.078 4.038 3.960 -0.000 0.000 0.686 100 G C -0.554 174.291 174.900 -0.092 0.000 1.285 100 G CA -0.347 44.563 45.100 -0.316 0.000 0.800 100 G HN 0.563 nan 8.290 nan 0.000 0.611 101 T N 1.664 116.187 114.554 -0.051 0.000 2.809 101 T HA 0.514 4.864 4.350 -0.000 0.000 0.284 101 T C 0.256 175.002 174.700 0.076 0.000 0.992 101 T CA -0.530 61.609 62.100 0.066 0.000 0.957 101 T CB 1.440 70.399 68.868 0.152 0.000 0.942 101 T HN 0.719 nan 8.240 nan 0.000 0.439 102 K N 3.779 124.214 120.400 0.058 0.000 2.248 102 K HA 0.454 4.774 4.320 -0.000 0.000 0.281 102 K C -0.772 175.900 176.600 0.121 0.000 1.054 102 K CA -0.750 55.582 56.287 0.075 0.000 0.903 102 K CB 0.433 32.963 32.500 0.050 0.000 1.077 102 K HN 0.333 nan 8.250 nan 0.000 0.474 103 L N 4.393 125.724 121.223 0.181 0.000 2.265 103 L HA 0.327 4.667 4.340 -0.000 0.000 0.289 103 L C -0.492 176.462 176.870 0.140 0.000 1.033 103 L CA 0.139 55.082 54.840 0.172 0.000 0.814 103 L CB 1.172 43.384 42.059 0.255 0.000 1.203 103 L HN 0.746 nan 8.230 nan 0.000 0.423 104 E N 4.517 124.788 120.200 0.119 0.000 2.227 104 E HA 0.410 4.759 4.350 -0.000 0.000 0.268 104 E C -1.213 175.450 176.600 0.104 0.000 0.990 104 E CA -0.891 55.587 56.400 0.131 0.000 0.856 104 E CB 1.291 31.097 29.700 0.177 0.000 1.159 104 E HN 0.516 nan 8.360 nan 0.000 0.401 105 I N 3.484 124.106 120.570 0.086 0.000 2.339 105 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 105 I C 0.215 176.336 176.117 0.006 0.000 0.994 105 I CA -0.512 60.803 61.300 0.025 0.000 1.191 105 I CB 1.103 39.087 38.000 -0.027 0.000 1.343 105 I HN 0.516 nan 8.210 nan 0.000 0.458 106 K N 7.685 128.079 120.400 -0.010 0.000 2.218 106 K HA 0.545 4.865 4.320 -0.000 0.000 0.276 106 K C -0.246 176.189 176.600 -0.276 0.000 1.022 106 K CA -0.351 55.898 56.287 -0.063 0.000 0.946 106 K CB 1.305 33.831 32.500 0.043 0.000 1.000 106 K HN 0.816 nan 8.250 nan 0.000 0.468 107 R N 1.302 121.430 120.500 -0.619 0.000 2.810 107 R HA 0.596 4.936 4.340 -0.000 0.000 0.266 107 R C -1.331 174.758 176.300 -0.353 0.000 1.061 107 R CA -1.060 54.758 56.100 -0.469 0.000 0.943 107 R CB 0.622 30.624 30.300 -0.497 0.000 1.237 107 R HN 0.466 nan 8.270 nan 0.000 0.459 108 A N 1.026 123.755 122.820 -0.152 0.000 2.445 108 A HA 0.205 4.525 4.320 -0.000 0.000 0.242 108 A C -0.605 177.048 177.584 0.116 0.000 1.075 108 A CA -0.205 51.831 52.037 -0.002 0.000 0.777 108 A CB -0.152 18.855 19.000 0.011 0.000 1.013 108 A HN 0.659 nan 8.150 nan 0.000 0.493 109 D N 0.494 121.028 120.400 0.224 0.000 2.472 109 D HA 0.414 5.054 4.640 -0.000 0.000 0.237 109 D C 0.156 176.627 176.300 0.284 0.000 1.141 109 D CA 1.578 55.785 54.000 0.344 0.000 0.875 109 D CB 0.779 41.733 40.800 0.258 0.000 1.192 109 D HN 0.763 nan 8.370 nan 0.000 0.450 110 A N 1.058 124.098 122.820 0.368 0.000 2.427 110 A HA 0.692 5.012 4.320 -0.000 0.000 0.298 110 A C -0.478 177.253 177.584 0.245 0.000 1.036 110 A CA -0.687 51.505 52.037 0.258 0.000 0.701 110 A CB 1.513 20.641 19.000 0.213 0.000 1.250 110 A HN 0.549 nan 8.150 nan 0.000 0.412 111 A N 3.588 126.506 122.820 0.163 0.000 2.371 111 A HA 0.744 5.064 4.320 -0.000 0.000 0.257 111 A C -2.208 175.401 177.584 0.041 0.000 1.089 111 A CA -1.298 50.787 52.037 0.079 0.000 0.794 111 A CB -0.218 18.835 19.000 0.087 0.000 1.029 111 A HN 0.617 nan 8.150 nan 0.000 0.488 112 P HA 0.255 nan 4.420 nan 0.000 0.276 112 P C -0.587 176.736 177.300 0.039 0.000 1.244 112 P CA -0.059 63.066 63.100 0.041 0.000 0.801 112 P CB 0.905 32.505 31.700 -0.167 0.000 1.006 113 T N 1.318 115.923 114.554 0.085 0.000 2.749 113 T HA 0.332 4.682 4.350 -0.000 0.000 0.287 113 T C -0.004 174.742 174.700 0.076 0.000 0.970 113 T CA -0.328 61.811 62.100 0.066 0.000 0.980 113 T CB 0.452 69.365 68.868 0.076 0.000 0.924 113 T HN 0.088 nan 8.240 nan 0.000 0.456 114 V N 3.406 123.342 119.914 0.038 0.000 2.483 114 V HA 0.631 4.751 4.120 -0.000 0.000 0.295 114 V C 0.076 176.188 176.094 0.030 0.000 1.035 114 V CA -0.625 61.692 62.300 0.028 0.000 0.896 114 V CB 1.807 33.603 31.823 -0.045 0.000 0.986 114 V HN 0.917 nan 8.190 nan 0.000 0.447 115 S N 4.473 120.215 115.700 0.070 0.000 2.538 115 S HA 0.695 5.164 4.470 -0.000 0.000 0.288 115 S C -0.710 173.787 174.600 -0.171 0.000 1.108 115 S CA -0.402 57.777 58.200 -0.036 0.000 0.971 115 S CB 1.915 65.218 63.200 0.172 0.000 1.041 115 S HN 0.679 nan 8.310 nan 0.000 0.483 116 I N 2.579 122.900 120.570 -0.414 0.000 2.603 116 I HA 0.691 4.861 4.170 -0.000 0.000 0.300 116 I C -1.903 173.788 176.117 -0.710 0.000 1.017 116 I CA -1.066 60.062 61.300 -0.288 0.000 1.098 116 I CB 1.085 39.100 38.000 0.025 0.000 1.279 116 I HN 0.570 nan 8.210 nan 0.000 0.437 117 F N 6.307 126.267 119.950 0.017 0.000 2.557 117 F HA 0.550 5.077 4.527 -0.000 0.000 0.316 117 F C -2.407 173.270 175.800 -0.205 0.000 1.141 117 F CA -2.044 55.885 58.000 -0.118 0.000 0.922 117 F CB 1.442 40.353 39.000 -0.149 0.000 1.194 117 F HN 0.228 nan 8.300 nan 0.000 0.443 118 P HA 0.332 nan 4.420 nan 0.000 0.276 118 P C -2.644 174.487 177.300 -0.281 0.000 1.261 118 P CA -1.542 61.172 63.100 -0.643 0.000 0.800 118 P CB 0.234 31.271 31.700 -1.104 0.000 1.066 119 P HA 0.064 nan 4.420 nan 0.000 0.269 119 P C -0.178 177.004 177.300 -0.197 0.000 1.209 119 P CA 0.094 63.017 63.100 -0.294 0.000 0.776 119 P CB 0.165 31.552 31.700 -0.523 0.000 0.876 120 S N 0.452 116.066 115.700 -0.142 0.000 2.601 120 S HA 0.130 4.600 4.470 -0.000 0.000 0.271 120 S C 1.439 175.991 174.600 -0.080 0.000 1.305 120 S CA 0.138 58.282 58.200 -0.093 0.000 1.022 120 S CB 0.641 63.797 63.200 -0.073 0.000 0.940 120 S HN 0.482 nan 8.310 nan 0.000 0.525 121 S N 0.775 116.444 115.700 -0.051 0.000 2.399 121 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 121 S C 1.572 176.151 174.600 -0.035 0.000 1.022 121 S CA 0.886 59.066 58.200 -0.033 0.000 0.983 121 S CB -0.771 62.418 63.200 -0.017 0.000 0.803 121 S HN 0.888 nan 8.310 nan 0.000 0.480 122 E N 1.266 121.443 120.200 -0.038 0.000 2.338 122 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 122 E C 2.018 178.592 176.600 -0.044 0.000 1.007 122 E CA 1.006 57.385 56.400 -0.035 0.000 0.849 122 E CB -0.381 29.300 29.700 -0.032 0.000 0.774 122 E HN 0.821 nan 8.360 nan 0.000 0.506 123 Q N 0.786 120.549 119.800 -0.061 0.000 2.226 123 Q HA 0.051 4.391 4.340 -0.000 0.000 0.199 123 Q C 2.429 178.385 176.000 -0.072 0.000 0.945 123 Q CA 0.121 55.880 55.803 -0.072 0.000 0.861 123 Q CB 0.116 28.794 28.738 -0.100 0.000 0.953 123 Q HN 0.263 nan 8.270 nan 0.000 0.490 124 L N 0.490 121.666 121.223 -0.078 0.000 2.079 124 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 124 L C 2.604 179.459 176.870 -0.026 0.000 1.081 124 L CA 1.567 56.372 54.840 -0.057 0.000 0.752 124 L CB -0.604 41.432 42.059 -0.039 0.000 0.896 124 L HN 0.323 nan 8.230 nan 0.000 0.433 125 T N -1.008 113.532 114.554 -0.023 0.000 2.849 125 T HA -0.155 4.195 4.350 -0.000 0.000 0.270 125 T C 1.867 176.558 174.700 -0.014 0.000 1.066 125 T CA 1.612 63.704 62.100 -0.013 0.000 1.130 125 T CB -0.106 68.754 68.868 -0.013 0.000 0.864 125 T HN 0.555 nan 8.240 nan 0.000 0.481 126 S N -0.874 114.813 115.700 -0.022 0.000 2.575 126 S HA 0.410 4.880 4.470 -0.000 0.000 0.215 126 S C 1.647 176.235 174.600 -0.019 0.000 0.966 126 S CA 0.677 58.865 58.200 -0.020 0.000 0.911 126 S CB 0.108 63.292 63.200 -0.025 0.000 0.780 126 S HN 0.845 nan 8.310 nan 0.000 0.514 127 G N -0.295 108.494 108.800 -0.019 0.000 2.176 127 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.232 127 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.232 127 G C 0.265 175.151 174.900 -0.024 0.000 0.986 127 G CA -0.328 44.764 45.100 -0.013 0.000 0.643 127 G HN 1.121 nan 8.290 nan 0.000 0.522 128 G N -0.910 107.860 108.800 -0.049 0.000 2.511 128 G HA2 0.885 4.845 3.960 -0.000 0.000 0.318 128 G HA3 0.885 4.845 3.960 -0.000 0.000 0.318 128 G C -0.448 174.369 174.900 -0.138 0.000 1.210 128 G CA -0.117 44.938 45.100 -0.075 0.000 0.969 128 G HN 1.656 nan 8.290 nan 0.000 0.484 129 A N 0.606 123.313 122.820 -0.188 0.000 2.599 129 A HA 0.687 5.007 4.320 -0.000 0.000 0.281 129 A C -0.311 177.078 177.584 -0.324 0.000 1.137 129 A CA -0.430 51.390 52.037 -0.361 0.000 0.767 129 A CB 1.062 19.701 19.000 -0.603 0.000 1.266 129 A HN 0.667 nan 8.150 nan 0.000 0.420 130 S N 0.978 116.513 115.700 -0.276 0.000 2.442 130 S HA 0.592 5.062 4.470 -0.000 0.000 0.297 130 S C -0.037 174.430 174.600 -0.222 0.000 1.131 130 S CA -0.447 57.618 58.200 -0.225 0.000 1.092 130 S CB 1.354 64.459 63.200 -0.158 0.000 0.998 130 S HN 0.623 nan 8.310 nan 0.000 0.478 131 V N 3.966 123.748 119.914 -0.220 0.000 2.435 131 V HA 0.554 4.674 4.120 -0.000 0.000 0.290 131 V C -0.267 175.836 176.094 0.015 0.000 1.030 131 V CA -0.663 61.596 62.300 -0.068 0.000 0.881 131 V CB 1.557 33.364 31.823 -0.027 0.000 0.983 131 V HN 0.637 nan 8.190 nan 0.000 0.445 132 V N 3.114 123.135 119.914 0.179 0.000 2.604 132 V HA 0.492 4.612 4.120 -0.000 0.000 0.305 132 V C -0.397 175.848 176.094 0.250 0.000 1.043 132 V CA -0.409 61.976 62.300 0.141 0.000 0.888 132 V CB 1.943 33.667 31.823 -0.165 0.000 0.995 132 V HN 0.992 nan 8.190 nan 0.000 0.429 133 c N 4.921 123.637 118.600 0.193 0.000 2.441 133 c HA 0.712 5.282 4.570 -0.000 0.000 0.318 133 c C -0.655 173.448 174.090 0.022 0.000 1.222 133 c CA -0.730 55.637 56.329 0.064 0.000 1.474 133 c CB 0.822 43.279 42.510 -0.088 0.000 2.125 133 c HN 0.683 nan 8.230 nan 0.000 0.479 134 F N 3.960 124.040 119.950 0.216 0.000 2.436 134 F HA 0.653 5.180 4.527 -0.000 0.000 0.340 134 F C -0.086 175.762 175.800 0.080 0.000 1.113 134 F CA -1.067 57.020 58.000 0.144 0.000 1.022 134 F CB 1.057 40.174 39.000 0.195 0.000 1.128 134 F HN 0.173 nan 8.300 nan 0.000 0.466 135 L N 4.846 126.225 121.223 0.260 0.000 2.324 135 L HA 0.409 4.749 4.340 -0.000 0.000 0.274 135 L C -0.491 176.575 176.870 0.326 0.000 1.012 135 L CA -0.382 54.559 54.840 0.168 0.000 0.859 135 L CB 0.518 42.562 42.059 -0.025 0.000 1.224 135 L HN 0.427 nan 8.230 nan 0.000 0.429 136 N N 2.363 121.218 118.700 0.257 0.000 2.417 136 N HA 0.368 5.108 4.740 -0.000 0.000 0.300 136 N C -0.297 175.328 175.510 0.191 0.000 1.102 136 N CA -0.650 52.515 53.050 0.191 0.000 0.886 136 N CB 1.432 39.969 38.487 0.084 0.000 1.203 136 N HN 0.330 nan 8.380 nan 0.000 0.496 137 N N 0.156 118.898 118.700 0.069 0.000 2.708 137 N HA -0.201 4.539 4.740 -0.000 0.000 0.255 137 N C -1.266 174.315 175.510 0.118 0.000 1.046 137 N CA 0.714 53.782 53.050 0.031 0.000 0.715 137 N CB -1.610 36.901 38.487 0.040 0.000 0.895 137 N HN 0.498 nan 8.380 nan 0.000 0.545 138 F N -2.006 117.992 119.950 0.080 0.000 2.575 138 F HA 0.850 5.377 4.527 -0.000 0.000 0.330 138 F C -0.390 175.573 175.800 0.272 0.000 1.056 138 F CA -1.364 56.660 58.000 0.040 0.000 0.964 138 F CB 1.452 40.304 39.000 -0.247 0.000 1.258 138 F HN 0.008 nan 8.300 nan 0.000 0.484 139 Y N 1.896 122.450 120.300 0.424 0.000 2.474 139 Y HA 0.457 5.006 4.550 -0.000 0.000 0.326 139 Y C -2.933 173.305 175.900 0.564 0.000 1.160 139 Y CA -2.167 56.209 58.100 0.460 0.000 1.056 139 Y CB 2.367 40.988 38.460 0.268 0.000 1.330 139 Y HN 0.542 nan 8.280 nan 0.000 0.447 140 P HA 0.112 nan 4.420 nan 0.000 0.277 140 P C -0.086 177.201 177.300 -0.022 0.000 1.276 140 P CA -0.104 62.615 63.100 -0.635 0.000 0.788 140 P CB 1.323 32.764 31.700 -0.432 0.000 1.114 141 K N -0.475 119.703 120.400 -0.370 0.000 2.147 141 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 141 K C 0.488 177.188 176.600 0.167 0.000 1.049 141 K CA 0.820 56.901 56.287 -0.344 0.000 0.936 141 K CB -0.509 31.344 32.500 -1.078 0.000 0.722 141 K HN 0.419 nan 8.250 nan 0.000 0.446 142 D N 0.922 121.341 120.400 0.031 0.000 2.450 142 D HA 0.104 4.744 4.640 -0.000 0.000 0.247 142 D C -0.775 175.658 176.300 0.221 0.000 1.162 142 D CA 0.469 54.512 54.000 0.071 0.000 0.879 142 D CB 0.353 41.130 40.800 -0.039 0.000 1.163 142 D HN 0.209 nan 8.370 nan 0.000 0.472 143 I N 2.917 123.644 120.570 0.261 0.000 2.842 143 I HA 0.261 4.431 4.170 -0.000 0.000 0.297 143 I C -1.727 174.469 176.117 0.131 0.000 1.380 143 I CA -0.841 60.548 61.300 0.149 0.000 1.018 143 I CB 1.871 39.802 38.000 -0.114 0.000 1.311 143 I HN 0.356 nan 8.210 nan 0.000 0.439 144 N N 5.627 124.346 118.700 0.031 0.000 2.321 144 N HA 0.593 5.333 4.740 -0.000 0.000 0.299 144 N C -1.988 173.494 175.510 -0.047 0.000 1.048 144 N CA -0.279 52.785 53.050 0.024 0.000 0.836 144 N CB 2.306 40.800 38.487 0.011 0.000 1.269 144 N HN 0.340 nan 8.380 nan 0.000 0.486 145 V N 3.292 123.181 119.914 -0.043 0.000 2.588 145 V HA 0.451 4.571 4.120 -0.000 0.000 0.304 145 V C -0.318 175.716 176.094 -0.100 0.000 1.042 145 V CA -0.735 61.486 62.300 -0.131 0.000 0.877 145 V CB 1.784 33.505 31.823 -0.170 0.000 0.996 145 V HN 0.568 nan 8.190 nan 0.000 0.425 146 K N 3.266 123.562 120.400 -0.173 0.000 2.324 146 K HA 0.494 4.814 4.320 -0.000 0.000 0.253 146 K C -1.648 174.833 176.600 -0.197 0.000 0.932 146 K CA -0.553 55.679 56.287 -0.090 0.000 0.799 146 K CB 2.584 35.054 32.500 -0.050 0.000 1.154 146 K HN 0.574 nan 8.250 nan 0.000 0.425 147 W N 2.276 123.565 121.300 -0.018 0.000 2.433 147 W HA 0.361 5.021 4.660 -0.000 0.000 0.315 147 W C -0.029 176.460 176.519 -0.050 0.000 1.087 147 W CA -0.480 56.853 57.345 -0.020 0.000 1.205 147 W CB 1.307 30.771 29.460 0.006 0.000 1.288 147 W HN 0.184 nan 8.180 nan 0.000 0.504 148 K N 4.085 124.578 120.400 0.155 0.000 2.397 148 K HA 0.604 4.923 4.320 -0.000 0.000 0.253 148 K C -1.024 175.533 176.600 -0.071 0.000 0.932 148 K CA -0.812 55.484 56.287 0.014 0.000 0.795 148 K CB 2.172 34.645 32.500 -0.045 0.000 1.159 148 K HN 0.350 nan 8.250 nan 0.000 0.424 149 I N 2.719 123.177 120.570 -0.188 0.000 2.410 149 I HA 0.113 4.283 4.170 -0.000 0.000 0.286 149 I C -0.551 175.340 176.117 -0.376 0.000 1.009 149 I CA -0.448 60.594 61.300 -0.430 0.000 1.111 149 I CB 1.626 39.334 38.000 -0.486 0.000 1.262 149 I HN 0.680 nan 8.210 nan 0.000 0.443 150 D N 5.383 125.573 120.400 -0.351 0.000 2.751 150 D HA -0.200 4.440 4.640 -0.000 0.000 0.233 150 D C 1.139 177.353 176.300 -0.142 0.000 1.149 150 D CA 1.765 55.646 54.000 -0.199 0.000 0.682 150 D CB -0.831 39.905 40.800 -0.107 0.000 1.068 150 D HN 1.141 nan 8.370 nan 0.000 0.429 151 G N -1.775 106.940 108.800 -0.142 0.000 2.199 151 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 151 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 151 G C 0.366 175.216 174.900 -0.084 0.000 0.982 151 G CA 0.459 45.501 45.100 -0.097 0.000 0.632 151 G HN 0.592 nan 8.290 nan 0.000 0.529 152 S N 0.389 116.026 115.700 -0.104 0.000 2.451 152 S HA 0.531 5.001 4.470 -0.000 0.000 0.301 152 S C 0.009 174.570 174.600 -0.065 0.000 1.116 152 S CA -0.437 57.715 58.200 -0.081 0.000 1.093 152 S CB 2.119 65.263 63.200 -0.093 0.000 1.017 152 S HN 0.550 nan 8.310 nan 0.000 0.482 153 E N 2.549 122.730 120.200 -0.032 0.000 2.413 153 E HA 0.076 4.426 4.350 -0.000 0.000 0.263 153 E C -0.566 176.039 176.600 0.009 0.000 1.015 153 E CA -0.083 56.319 56.400 0.003 0.000 0.916 153 E CB 0.472 30.179 29.700 0.011 0.000 0.947 153 E HN 0.313 nan 8.360 nan 0.000 0.440 154 R N 2.932 123.463 120.500 0.052 0.000 2.532 154 R HA 0.093 4.433 4.340 -0.000 0.000 0.297 154 R C -0.062 176.286 176.300 0.081 0.000 0.984 154 R CA -0.331 55.792 56.100 0.038 0.000 0.884 154 R CB 1.590 31.896 30.300 0.010 0.000 1.182 154 R HN 0.789 nan 8.270 nan 0.000 0.442 155 Q N 0.143 119.976 119.800 0.054 0.000 2.316 155 Q HA 0.223 4.563 4.340 -0.000 0.000 0.235 155 Q C -0.130 175.893 176.000 0.039 0.000 0.863 155 Q CA -0.196 55.649 55.803 0.070 0.000 0.939 155 Q CB 0.609 29.385 28.738 0.064 0.000 1.108 155 Q HN 0.261 nan 8.270 nan 0.000 0.522 156 N N 1.449 120.157 118.700 0.014 0.000 2.520 156 N HA 0.238 4.978 4.740 -0.000 0.000 0.273 156 N C 0.555 176.047 175.510 -0.030 0.000 1.155 156 N CA 1.228 54.277 53.050 -0.000 0.000 0.967 156 N CB 1.330 39.818 38.487 0.000 0.000 1.092 156 N HN 0.490 nan 8.380 nan 0.000 0.457 157 G N 0.177 108.958 108.800 -0.031 0.000 2.136 157 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 157 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 157 G C -0.367 174.472 174.900 -0.101 0.000 0.989 157 G CA -0.090 44.973 45.100 -0.062 0.000 0.682 157 G HN 0.449 nan 8.290 nan 0.000 0.522 158 V N 1.188 121.067 119.914 -0.058 0.000 2.417 158 V HA 0.732 4.852 4.120 -0.000 0.000 0.291 158 V C 0.415 176.531 176.094 0.037 0.000 1.024 158 V CA -0.614 61.663 62.300 -0.040 0.000 0.861 158 V CB 1.719 33.574 31.823 0.054 0.000 0.985 158 V HN 0.306 nan 8.190 nan 0.000 0.436 159 L N 5.241 126.491 121.223 0.044 0.000 2.385 159 L HA 0.636 4.975 4.340 -0.000 0.000 0.273 159 L C -0.557 176.375 176.870 0.103 0.000 0.990 159 L CA -0.564 54.322 54.840 0.076 0.000 0.821 159 L CB 2.212 44.301 42.059 0.050 0.000 1.279 159 L HN 0.556 nan 8.230 nan 0.000 0.412 160 N N 1.278 120.057 118.700 0.131 0.000 2.384 160 N HA 0.549 5.288 4.740 -0.000 0.000 0.301 160 N C -1.116 174.486 175.510 0.153 0.000 1.133 160 N CA -0.460 52.645 53.050 0.090 0.000 0.853 160 N CB 2.342 40.872 38.487 0.072 0.000 1.241 160 N HN 0.442 nan 8.380 nan 0.000 0.502 161 S N 0.771 116.511 115.700 0.066 0.000 2.614 161 S HA 0.444 4.914 4.470 -0.000 0.000 0.275 161 S C -1.663 173.040 174.600 0.172 0.000 1.161 161 S CA -0.757 57.569 58.200 0.209 0.000 0.969 161 S CB 0.623 63.917 63.200 0.156 0.000 1.059 161 S HN 0.416 nan 8.310 nan 0.000 0.482 162 W N 3.702 125.078 121.300 0.126 0.000 2.496 162 W HA 0.341 5.001 4.660 -0.000 0.000 0.327 162 W C 0.845 177.436 176.519 0.120 0.000 1.086 162 W CA -0.670 56.760 57.345 0.141 0.000 1.222 162 W CB 1.899 31.431 29.460 0.119 0.000 1.304 162 W HN 0.789 nan 8.180 nan 0.000 0.547 163 T N -0.931 113.815 114.554 0.320 0.000 2.816 163 T HA 0.153 4.503 4.350 -0.000 0.000 0.282 163 T C 0.176 175.031 174.700 0.258 0.000 0.993 163 T CA -0.664 61.558 62.100 0.204 0.000 0.994 163 T CB 1.355 70.280 68.868 0.096 0.000 1.025 163 T HN 0.264 nan 8.240 nan 0.000 0.529 164 D N 0.395 120.885 120.400 0.150 0.000 2.377 164 D HA 0.102 4.742 4.640 -0.000 0.000 0.245 164 D C 0.338 176.645 176.300 0.011 0.000 1.196 164 D CA -0.314 53.767 54.000 0.134 0.000 0.962 164 D CB 0.644 41.485 40.800 0.068 0.000 1.127 164 D HN 0.652 nan 8.370 nan 0.000 0.471 165 Q N 0.561 120.281 119.800 -0.133 0.000 2.395 165 Q HA -0.035 4.304 4.340 -0.000 0.000 0.271 165 Q C -0.759 175.099 176.000 -0.237 0.000 1.026 165 Q CA 0.036 55.554 55.803 -0.475 0.000 0.900 165 Q CB 0.644 29.108 28.738 -0.456 0.000 1.266 165 Q HN 0.284 nan 8.270 nan 0.000 0.430 166 D N 0.598 120.850 120.400 -0.247 0.000 2.351 166 D HA 0.057 4.697 4.640 -0.000 0.000 0.251 166 D C 0.104 176.342 176.300 -0.104 0.000 1.137 166 D CA 0.156 54.073 54.000 -0.138 0.000 0.879 166 D CB 0.963 41.689 40.800 -0.123 0.000 1.181 166 D HN 0.490 nan 8.370 nan 0.000 0.448 167 S N 2.498 118.160 115.700 -0.064 0.000 2.515 167 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 167 S C 1.394 175.973 174.600 -0.035 0.000 0.987 167 S CA 0.483 58.660 58.200 -0.039 0.000 0.936 167 S CB 0.030 63.219 63.200 -0.019 0.000 0.766 167 S HN 0.433 nan 8.310 nan 0.000 0.528 168 K N 1.964 122.338 120.400 -0.045 0.000 2.225 168 K HA 0.035 4.355 4.320 -0.000 0.000 0.204 168 K C 0.936 177.508 176.600 -0.048 0.000 1.047 168 K CA 1.262 57.526 56.287 -0.038 0.000 0.970 168 K CB 0.053 32.534 32.500 -0.032 0.000 0.939 168 K HN 0.268 nan 8.250 nan 0.000 0.472 169 D N -1.300 119.064 120.400 -0.061 0.000 2.398 169 D HA 0.146 4.786 4.640 -0.000 0.000 0.210 169 D C -0.381 175.862 176.300 -0.096 0.000 1.094 169 D CA 0.191 54.152 54.000 -0.066 0.000 0.839 169 D CB 0.363 41.135 40.800 -0.048 0.000 0.963 169 D HN 0.046 nan 8.370 nan 0.000 0.506 170 S N -0.863 114.765 115.700 -0.120 0.000 3.476 170 S HA -0.195 4.275 4.470 -0.000 0.000 0.309 170 S C 0.610 175.103 174.600 -0.178 0.000 1.222 170 S CA 1.144 59.246 58.200 -0.165 0.000 0.922 170 S CB -2.608 60.485 63.200 -0.178 0.000 1.023 170 S HN 0.852 nan 8.310 nan 0.000 0.591 171 T N -1.388 113.069 114.554 -0.161 0.000 2.897 171 T HA 0.745 5.095 4.350 -0.000 0.000 0.278 171 T C -0.214 174.262 174.700 -0.372 0.000 0.981 171 T CA -0.628 61.401 62.100 -0.119 0.000 0.973 171 T CB 0.989 69.824 68.868 -0.055 0.000 1.092 171 T HN 0.166 nan 8.240 nan 0.000 0.543 172 Y N -0.682 119.446 120.300 -0.286 0.000 2.567 172 Y HA 0.671 5.221 4.550 -0.000 0.000 0.333 172 Y C 0.614 176.094 175.900 -0.700 0.000 1.106 172 Y CA -0.779 57.065 58.100 -0.427 0.000 1.157 172 Y CB 2.477 40.649 38.460 -0.480 0.000 1.277 172 Y HN 0.774 nan 8.280 nan 0.000 0.490 173 S N 1.888 117.471 115.700 -0.195 0.000 2.595 173 S HA 0.779 5.249 4.470 -0.000 0.000 0.281 173 S C -1.225 173.412 174.600 0.061 0.000 1.117 173 S CA -0.952 57.209 58.200 -0.065 0.000 0.873 173 S CB 1.927 65.113 63.200 -0.023 0.000 1.108 173 S HN 0.622 nan 8.310 nan 0.000 0.477 174 M N 0.483 120.158 119.600 0.126 0.000 2.520 174 M HA 0.768 5.248 4.480 -0.000 0.000 0.283 174 M C -1.342 174.962 176.300 0.007 0.000 1.237 174 M CA -0.391 54.816 55.300 -0.155 0.000 0.885 174 M CB 2.157 34.287 32.600 -0.784 0.000 1.727 174 M HN 0.477 nan 8.290 nan 0.000 0.468 175 S N 1.271 116.979 115.700 0.013 0.000 2.503 175 S HA 0.763 5.233 4.470 -0.000 0.000 0.301 175 S C -1.368 173.265 174.600 0.056 0.000 1.087 175 S CA -0.480 57.827 58.200 0.178 0.000 1.042 175 S CB 1.786 65.175 63.200 0.316 0.000 1.043 175 S HN 0.802 nan 8.310 nan 0.000 0.489 176 S N 2.749 118.518 115.700 0.116 0.000 2.605 176 S HA 0.669 5.139 4.470 -0.000 0.000 0.308 176 S C -1.179 173.616 174.600 0.325 0.000 1.113 176 S CA -0.413 57.916 58.200 0.215 0.000 1.049 176 S CB 1.101 64.458 63.200 0.262 0.000 1.001 176 S HN 0.737 nan 8.310 nan 0.000 0.480 177 T N 5.108 119.766 114.554 0.173 0.000 2.809 177 T HA 0.457 4.807 4.350 -0.000 0.000 0.284 177 T C -1.038 173.548 174.700 -0.191 0.000 0.992 177 T CA -0.420 61.687 62.100 0.011 0.000 0.957 177 T CB 1.096 69.953 68.868 -0.018 0.000 0.942 177 T HN 0.530 nan 8.240 nan 0.000 0.439 178 L N 3.946 124.856 121.223 -0.523 0.000 2.280 178 L HA 0.626 4.966 4.340 -0.000 0.000 0.287 178 L C -0.342 176.292 176.870 -0.393 0.000 1.023 178 L CA 0.195 54.624 54.840 -0.686 0.000 0.819 178 L CB 1.053 42.263 42.059 -1.416 0.000 1.212 178 L HN 0.557 nan 8.230 nan 0.000 0.420 179 T N 6.262 120.668 114.554 -0.246 0.000 2.797 179 T HA 0.681 5.031 4.350 -0.000 0.000 0.279 179 T C -0.619 174.009 174.700 -0.120 0.000 0.991 179 T CA -0.454 61.544 62.100 -0.170 0.000 0.979 179 T CB 1.079 69.875 68.868 -0.120 0.000 0.943 179 T HN 0.321 nan 8.240 nan 0.000 0.444 180 L N 2.397 123.561 121.223 -0.098 0.000 2.283 180 L HA 0.625 4.965 4.340 -0.000 0.000 0.259 180 L C 0.955 177.814 176.870 -0.018 0.000 1.027 180 L CA -0.987 53.839 54.840 -0.022 0.000 0.828 180 L CB 1.520 43.615 42.059 0.060 0.000 1.380 180 L HN 0.761 nan 8.230 nan 0.000 0.425 181 T N -2.789 111.780 114.554 0.026 0.000 2.882 181 T HA 0.219 4.569 4.350 -0.000 0.000 0.287 181 T C 0.981 175.720 174.700 0.066 0.000 1.014 181 T CA -0.469 61.647 62.100 0.026 0.000 1.049 181 T CB 1.599 70.488 68.868 0.035 0.000 1.001 181 T HN 0.686 nan 8.240 nan 0.000 0.525 182 K N 0.411 120.841 120.400 0.051 0.000 2.057 182 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 182 K C 1.451 178.135 176.600 0.140 0.000 1.049 182 K CA 1.718 58.067 56.287 0.103 0.000 0.931 182 K CB -0.294 32.242 32.500 0.061 0.000 0.714 182 K HN 0.618 nan 8.250 nan 0.000 0.440 183 D N 0.492 120.944 120.400 0.087 0.000 2.123 183 D HA -0.176 4.463 4.640 -0.000 0.000 0.196 183 D C 1.835 178.186 176.300 0.085 0.000 0.992 183 D CA 1.226 55.267 54.000 0.069 0.000 0.833 183 D CB -0.063 40.763 40.800 0.044 0.000 0.954 183 D HN 0.324 nan 8.370 nan 0.000 0.455 184 E N -0.404 119.867 120.200 0.119 0.000 2.112 184 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 184 E C 1.977 178.730 176.600 0.255 0.000 0.979 184 E CA 0.583 57.078 56.400 0.159 0.000 0.814 184 E CB -0.510 29.285 29.700 0.158 0.000 0.762 184 E HN 0.324 nan 8.360 nan 0.000 0.460 185 Y N 1.687 122.066 120.300 0.132 0.000 2.151 185 Y HA -0.160 4.390 4.550 -0.000 0.000 0.284 185 Y C 1.510 177.522 175.900 0.186 0.000 1.166 185 Y CA 2.209 60.413 58.100 0.173 0.000 1.163 185 Y CB -0.094 38.380 38.460 0.025 0.000 0.974 185 Y HN 0.132 nan 8.280 nan 0.000 0.511 186 E N -0.352 119.887 120.200 0.065 0.000 2.516 186 E HA -0.090 4.260 4.350 -0.000 0.000 0.199 186 E C 1.732 178.272 176.600 -0.101 0.000 1.069 186 E CA 0.170 56.536 56.400 -0.058 0.000 0.876 186 E CB -0.018 29.691 29.700 0.016 0.000 0.843 186 E HN 0.516 nan 8.360 nan 0.000 0.530 187 R N -0.038 120.377 120.500 -0.141 0.000 2.300 187 R HA 0.105 4.445 4.340 -0.000 0.000 0.199 187 R C 0.325 176.212 176.300 -0.689 0.000 0.920 187 R CA 0.347 56.222 56.100 -0.376 0.000 1.046 187 R CB 0.384 30.416 30.300 -0.447 0.000 0.984 187 R HN 0.129 nan 8.270 nan 0.000 0.493 188 H N -1.775 117.273 119.070 -0.037 0.000 2.946 188 H HA 0.186 4.742 4.556 -0.000 0.000 0.365 188 H C -0.130 175.146 175.328 -0.088 0.000 1.197 188 H CA -0.723 55.266 56.048 -0.098 0.000 1.131 188 H CB 1.831 31.484 29.762 -0.183 0.000 1.849 188 H HN -0.085 nan 8.280 nan 0.000 0.555 189 N N 0.067 118.754 118.700 -0.022 0.000 2.591 189 N HA -0.058 4.682 4.740 -0.000 0.000 0.200 189 N C 0.096 175.569 175.510 -0.062 0.000 1.040 189 N CA 0.221 53.264 53.050 -0.010 0.000 0.911 189 N CB 0.733 39.209 38.487 -0.020 0.000 1.259 189 N HN 0.295 nan 8.380 nan 0.000 0.438 190 S N 0.047 115.606 115.700 -0.235 0.000 2.489 190 S HA 0.317 4.787 4.470 -0.000 0.000 0.277 190 S C -1.476 172.756 174.600 -0.615 0.000 1.230 190 S CA -0.414 57.606 58.200 -0.299 0.000 1.053 190 S CB 0.026 63.105 63.200 -0.202 0.000 0.955 190 S HN 0.202 nan 8.310 nan 0.000 0.488 191 Y N 2.691 122.733 120.300 -0.430 0.000 2.331 191 Y HA 0.416 4.966 4.550 -0.000 0.000 0.334 191 Y C 0.459 176.214 175.900 -0.241 0.000 0.960 191 Y CA -0.614 57.273 58.100 -0.355 0.000 1.130 191 Y CB 2.246 40.310 38.460 -0.659 0.000 1.164 191 Y HN 0.488 nan 8.280 nan 0.000 0.458 192 T N 2.958 117.534 114.554 0.038 0.000 2.886 192 T HA 0.480 4.829 4.350 -0.000 0.000 0.292 192 T C -1.005 173.589 174.700 -0.176 0.000 1.012 192 T CA -0.707 61.362 62.100 -0.051 0.000 0.982 192 T CB 0.651 69.462 68.868 -0.095 0.000 1.018 192 T HN 0.741 nan 8.240 nan 0.000 0.451 193 c N 2.123 120.479 118.600 -0.406 0.000 2.379 193 c HA 0.818 5.388 4.570 -0.000 0.000 0.323 193 c C -0.418 173.416 174.090 -0.426 0.000 1.262 193 c CA -0.861 55.001 56.329 -0.778 0.000 1.581 193 c CB 0.353 42.084 42.510 -1.298 0.000 2.221 193 c HN 0.901 nan 8.230 nan 0.000 0.497 194 E N 1.996 121.972 120.200 -0.373 0.000 2.191 194 E HA 0.592 4.942 4.350 -0.000 0.000 0.263 194 E C -0.615 175.858 176.600 -0.213 0.000 0.881 194 E CA -0.309 55.955 56.400 -0.228 0.000 0.757 194 E CB 2.138 31.744 29.700 -0.157 0.000 1.147 194 E HN 0.959 nan 8.360 nan 0.000 0.414 195 A N 2.787 125.500 122.820 -0.178 0.000 2.288 195 A HA 0.531 4.850 4.320 -0.000 0.000 0.320 195 A C -0.304 177.218 177.584 -0.103 0.000 1.217 195 A CA -0.488 51.451 52.037 -0.164 0.000 0.840 195 A CB 0.922 19.804 19.000 -0.196 0.000 1.179 195 A HN 0.465 nan 8.150 nan 0.000 0.504 196 T N 3.229 117.738 114.554 -0.075 0.000 2.786 196 T HA 0.495 4.845 4.350 -0.000 0.000 0.283 196 T C -0.650 174.059 174.700 0.015 0.000 0.992 196 T CA -0.146 61.937 62.100 -0.029 0.000 0.954 196 T CB 0.392 69.241 68.868 -0.031 0.000 0.934 196 T HN 0.726 nan 8.240 nan 0.000 0.440 197 H N 2.207 121.223 119.070 -0.088 0.000 2.821 197 H HA 0.279 4.835 4.556 -0.000 0.000 0.373 197 H C 0.840 176.152 175.328 -0.027 0.000 1.165 197 H CA -0.817 55.184 56.048 -0.079 0.000 1.154 197 H CB 1.888 31.578 29.762 -0.120 0.000 1.765 197 H HN 0.654 nan 8.280 nan 0.000 0.549 198 K N 0.633 120.732 120.400 -0.502 0.000 2.360 198 K HA -0.101 4.219 4.320 -0.000 0.000 0.201 198 K C 1.057 177.594 176.600 -0.105 0.000 1.046 198 K CA 1.881 58.013 56.287 -0.258 0.000 0.940 198 K CB -0.174 32.167 32.500 -0.265 0.000 0.748 198 K HN 0.497 nan 8.250 nan 0.000 0.465 199 T N -2.252 112.304 114.554 0.004 0.000 3.051 199 T HA -0.028 4.322 4.350 -0.000 0.000 0.269 199 T C 0.765 175.516 174.700 0.085 0.000 1.127 199 T CA 0.392 62.573 62.100 0.134 0.000 1.107 199 T CB 0.047 69.096 68.868 0.301 0.000 0.898 199 T HN 0.196 nan 8.240 nan 0.000 0.517 200 S N 0.104 115.839 115.700 0.058 0.000 2.535 200 S HA 0.429 4.899 4.470 -0.000 0.000 0.272 200 S C 0.834 175.441 174.600 0.012 0.000 1.149 200 S CA -0.137 58.083 58.200 0.034 0.000 0.888 200 S CB 1.574 64.796 63.200 0.038 0.000 1.110 200 S HN 0.360 nan 8.310 nan 0.000 0.463 201 T N 0.511 115.067 114.554 0.004 0.000 3.085 201 T HA 0.172 4.522 4.350 -0.000 0.000 0.263 201 T C 0.581 175.277 174.700 -0.007 0.000 1.127 201 T CA 0.314 62.411 62.100 -0.005 0.000 1.103 201 T CB -0.163 68.702 68.868 -0.005 0.000 0.921 201 T HN 0.330 nan 8.240 nan 0.000 0.510 202 S N 3.472 119.170 115.700 -0.003 0.000 2.452 202 S HA 0.485 4.955 4.470 -0.000 0.000 0.284 202 S C -2.453 172.138 174.600 -0.013 0.000 1.171 202 S CA -1.046 57.148 58.200 -0.009 0.000 1.064 202 S CB 1.131 64.328 63.200 -0.006 0.000 0.967 202 S HN 0.291 nan 8.310 nan 0.000 0.484 203 P HA 0.271 nan 4.420 nan 0.000 0.274 203 P C -0.707 176.566 177.300 -0.045 0.000 1.231 203 P CA -0.366 62.710 63.100 -0.039 0.000 0.790 203 P CB 0.435 32.103 31.700 -0.052 0.000 0.951 204 I N 1.768 122.303 120.570 -0.058 0.000 2.325 204 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 204 I C -0.309 175.756 176.117 -0.087 0.000 1.019 204 I CA -0.564 60.699 61.300 -0.061 0.000 1.302 204 I CB 0.926 38.890 38.000 -0.061 0.000 1.401 204 I HN -0.052 nan 8.210 nan 0.000 0.485 205 V N 7.212 127.080 119.914 -0.076 0.000 2.384 205 V HA 0.445 4.565 4.120 -0.000 0.000 0.287 205 V C -0.046 176.000 176.094 -0.081 0.000 1.020 205 V CA -0.761 61.485 62.300 -0.091 0.000 0.850 205 V CB 1.432 33.212 31.823 -0.072 0.000 0.987 205 V HN 0.551 nan 8.190 nan 0.000 0.436 206 K N 3.179 123.517 120.400 -0.103 0.000 2.324 206 K HA 0.820 5.140 4.320 -0.000 0.000 0.253 206 K C -0.408 176.158 176.600 -0.055 0.000 0.932 206 K CA -0.360 55.883 56.287 -0.073 0.000 0.799 206 K CB 2.338 34.788 32.500 -0.083 0.000 1.154 206 K HN 0.885 nan 8.250 nan 0.000 0.425 207 S N 1.147 116.846 115.700 -0.002 0.000 2.625 207 S HA 0.837 5.307 4.470 -0.000 0.000 0.271 207 S C -1.076 173.601 174.600 0.129 0.000 1.161 207 S CA -0.910 57.298 58.200 0.014 0.000 0.820 207 S CB 1.229 64.401 63.200 -0.046 0.000 1.137 207 S HN 0.505 nan 8.310 nan 0.000 0.470 208 F N -0.563 119.445 119.950 0.095 0.000 2.645 208 F HA 0.773 5.299 4.527 -0.000 0.000 0.310 208 F C -1.453 174.437 175.800 0.150 0.000 1.102 208 F CA -0.980 57.076 58.000 0.094 0.000 0.952 208 F CB 1.248 40.298 39.000 0.083 0.000 1.326 208 F HN 0.532 nan 8.300 nan 0.000 0.456 209 N N 1.968 120.841 118.700 0.289 0.000 2.342 209 N HA 0.359 5.099 4.740 -0.000 0.000 0.293 209 N C 0.377 176.091 175.510 0.341 0.000 1.026 209 N CA -0.732 52.430 53.050 0.187 0.000 0.857 209 N CB 2.488 41.034 38.487 0.099 0.000 1.256 209 N HN 0.724 nan 8.380 nan 0.000 0.484 210 R N 1.224 121.903 120.500 0.299 0.000 2.139 210 R HA -0.198 4.142 4.340 -0.000 0.000 0.243 210 R C 1.292 177.678 176.300 0.142 0.000 1.145 210 R CA 1.880 58.127 56.100 0.244 0.000 0.976 210 R CB -0.198 30.137 30.300 0.059 0.000 0.866 210 R HN 0.691 nan 8.270 nan 0.000 0.449 211 N N 0.420 119.179 118.700 0.099 0.000 2.520 211 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 211 N C 0.852 176.404 175.510 0.070 0.000 1.068 211 N CA 0.921 54.010 53.050 0.064 0.000 0.911 211 N CB 0.078 38.590 38.487 0.040 0.000 0.961 211 N HN 0.317 nan 8.380 nan 0.000 0.446 212 E N -0.515 119.745 120.200 0.100 0.000 2.474 212 E HA 0.127 4.477 4.350 -0.000 0.000 0.195 212 E C 0.038 176.685 176.600 0.078 0.000 1.039 212 E CA -0.415 56.036 56.400 0.085 0.000 0.881 212 E CB 0.259 30.017 29.700 0.098 0.000 0.970 212 E HN 0.354 nan 8.360 nan 0.000 0.486 213 C N 0.000 119.354 119.300 0.089 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.050 59.018 0.054 0.000 1.963 213 C CB 0.000 27.778 27.740 0.063 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568