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 1q9l_1_C 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 0.000 176.309 176.300 0.015 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.806 40.800 0.009 0.000 0.688 2 I N 1.269 121.848 120.570 0.015 0.000 2.452 2 I HA 0.158 4.328 4.170 -0.000 0.000 0.287 2 I C 0.274 176.396 176.117 0.008 0.000 1.079 2 I CA -0.415 60.892 61.300 0.013 0.000 1.387 2 I CB 0.846 38.857 38.000 0.018 0.000 1.404 2 I HN 0.005 nan 8.210 nan 0.000 0.522 3 V N 7.829 127.752 119.914 0.015 0.000 2.427 3 V HA 0.374 4.494 4.120 -0.000 0.000 0.286 3 V C 0.268 176.379 176.094 0.029 0.000 1.034 3 V CA -0.608 61.705 62.300 0.023 0.000 0.893 3 V CB 1.672 33.511 31.823 0.027 0.000 0.982 3 V HN 0.567 nan 8.190 nan 0.000 0.452 4 M N 3.853 123.474 119.600 0.035 0.000 2.167 4 M HA 0.465 4.945 4.480 -0.000 0.000 0.333 4 M C -0.336 176.004 176.300 0.067 0.000 1.030 4 M CA -0.179 55.146 55.300 0.042 0.000 0.963 4 M CB 1.195 33.809 32.600 0.024 0.000 1.589 4 M HN 0.518 nan 8.290 nan 0.000 0.431 5 S N 3.409 119.152 115.700 0.073 0.000 2.449 5 S HA 0.584 5.054 4.470 -0.000 0.000 0.310 5 S C -0.297 174.365 174.600 0.104 0.000 1.096 5 S CA -0.826 57.425 58.200 0.084 0.000 1.095 5 S CB 1.816 65.060 63.200 0.074 0.000 1.007 5 S HN 0.546 nan 8.310 nan 0.000 0.474 6 Q N 1.370 121.239 119.800 0.114 0.000 2.306 6 Q HA 0.716 5.056 4.340 -0.000 0.000 0.265 6 Q C -0.949 175.128 176.000 0.128 0.000 1.022 6 Q CA -0.663 55.227 55.803 0.146 0.000 0.853 6 Q CB 2.056 30.890 28.738 0.161 0.000 1.327 6 Q HN 0.600 nan 8.270 nan 0.000 0.449 7 S N 1.957 117.743 115.700 0.144 0.000 2.536 7 S HA 0.593 5.063 4.470 -0.000 0.000 0.271 7 S C -2.585 172.075 174.600 0.101 0.000 1.134 7 S CA -0.943 57.320 58.200 0.104 0.000 0.897 7 S CB 2.118 65.370 63.200 0.086 0.000 1.094 7 S HN 0.456 nan 8.310 nan 0.000 0.473 8 P HA 0.424 nan 4.420 nan 0.000 0.297 8 P C 0.216 177.552 177.300 0.060 0.000 1.307 8 P CA -0.563 62.572 63.100 0.058 0.000 0.773 8 P CB 0.735 32.460 31.700 0.042 0.000 1.265 9 S N -1.214 114.515 115.700 0.048 0.000 2.382 9 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 9 S C 1.149 175.773 174.600 0.041 0.000 1.027 9 S CA 1.163 59.389 58.200 0.043 0.000 0.991 9 S CB -0.362 62.860 63.200 0.036 0.000 0.823 9 S HN 0.674 nan 8.310 nan 0.000 0.469 10 S N 0.219 115.943 115.700 0.041 0.000 2.533 10 S HA 0.651 5.121 4.470 -0.000 0.000 0.271 10 S C -1.347 173.278 174.600 0.042 0.000 1.143 10 S CA -1.030 57.196 58.200 0.044 0.000 0.891 10 S CB 0.906 64.130 63.200 0.039 0.000 1.105 10 S HN 0.363 nan 8.310 nan 0.000 0.468 11 L N 1.631 122.883 121.223 0.047 0.000 2.350 11 L HA 1.101 5.441 4.340 -0.000 0.000 0.260 11 L C -0.959 175.938 176.870 0.046 0.000 1.015 11 L CA -1.107 53.755 54.840 0.036 0.000 0.821 11 L CB 1.518 43.587 42.059 0.017 0.000 1.370 11 L HN 0.846 nan 8.230 nan 0.000 0.416 12 A N 1.993 124.836 122.820 0.039 0.000 2.488 12 A HA 0.801 5.121 4.320 -0.000 0.000 0.295 12 A C -0.851 176.754 177.584 0.035 0.000 1.045 12 A CA -0.162 51.907 52.037 0.052 0.000 0.703 12 A CB 1.744 20.791 19.000 0.078 0.000 1.271 12 A HN 1.451 nan 8.150 nan 0.000 0.400 13 V N -0.987 118.944 119.914 0.028 0.000 3.206 13 V HA 0.879 4.999 4.120 -0.000 0.000 0.305 13 V C -0.158 175.937 176.094 0.001 0.000 1.257 13 V CA -0.774 61.530 62.300 0.007 0.000 1.057 13 V CB 1.359 33.170 31.823 -0.019 0.000 1.075 13 V HN 0.937 nan 8.190 nan 0.000 0.443 14 S N 1.125 116.816 115.700 -0.015 0.000 2.610 14 S HA 0.774 5.244 4.470 -0.000 0.000 0.273 14 S C 0.506 175.084 174.600 -0.038 0.000 1.274 14 S CA 0.059 58.239 58.200 -0.032 0.000 1.023 14 S CB 1.383 64.561 63.200 -0.037 0.000 0.962 14 S HN 1.683 nan 8.310 nan 0.000 0.523 15 A N 1.063 123.857 122.820 -0.043 0.000 2.555 15 A HA 0.477 4.797 4.320 -0.000 0.000 0.233 15 A C 1.547 179.104 177.584 -0.045 0.000 1.060 15 A CA 0.472 52.483 52.037 -0.042 0.000 0.759 15 A CB -1.042 17.934 19.000 -0.040 0.000 0.995 15 A HN 1.790 nan 8.150 nan 0.000 0.506 16 G N 1.002 109.771 108.800 -0.052 0.000 2.317 16 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.227 16 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.227 16 G C 0.248 175.111 174.900 -0.062 0.000 1.042 16 G CA 0.435 45.503 45.100 -0.054 0.000 0.623 16 G HN 0.889 nan 8.290 nan 0.000 0.509 17 E N 0.804 120.969 120.200 -0.060 0.000 2.391 17 E HA 0.472 4.822 4.350 -0.000 0.000 0.255 17 E C 0.219 176.767 176.600 -0.087 0.000 1.187 17 E CA -0.186 56.176 56.400 -0.063 0.000 0.941 17 E CB 0.745 30.415 29.700 -0.050 0.000 1.010 17 E HN 0.323 nan 8.360 nan 0.000 0.458 18 K N 0.952 121.299 120.400 -0.088 0.000 2.156 18 K HA 0.452 4.772 4.320 -0.000 0.000 0.254 18 K C -1.145 175.389 176.600 -0.111 0.000 0.950 18 K CA -0.607 55.612 56.287 -0.114 0.000 0.849 18 K CB 1.400 33.838 32.500 -0.104 0.000 1.100 18 K HN 0.362 nan 8.250 nan 0.000 0.434 19 V N -0.903 118.923 119.914 -0.147 0.000 3.049 19 V HA 0.678 4.798 4.120 -0.000 0.000 0.309 19 V C -0.847 175.144 176.094 -0.173 0.000 1.148 19 V CA -0.669 61.549 62.300 -0.137 0.000 0.990 19 V CB 1.435 33.176 31.823 -0.136 0.000 1.039 19 V HN 0.954 nan 8.190 nan 0.000 0.430 20 T N 1.722 116.193 114.554 -0.138 0.000 2.906 20 T HA 0.855 5.205 4.350 -0.000 0.000 0.295 20 T C -0.556 174.074 174.700 -0.116 0.000 1.061 20 T CA -0.737 61.272 62.100 -0.152 0.000 1.000 20 T CB 1.937 70.745 68.868 -0.100 0.000 1.103 20 T HN 1.592 nan 8.240 nan 0.000 0.486 21 M N 0.509 120.030 119.600 -0.131 0.000 2.550 21 M HA 0.756 5.236 4.480 -0.000 0.000 0.292 21 M C -0.764 175.597 176.300 0.102 0.000 1.221 21 M CA -0.925 54.365 55.300 -0.016 0.000 0.873 21 M CB 2.282 34.875 32.600 -0.011 0.000 1.727 21 M HN 0.615 nan 8.290 nan 0.000 0.459 22 S N 0.717 116.540 115.700 0.204 0.000 2.549 22 S HA 0.770 5.239 4.470 -0.000 0.000 0.297 22 S C -1.287 173.544 174.600 0.384 0.000 1.115 22 S CA -0.493 57.877 58.200 0.283 0.000 1.059 22 S CB 1.630 64.929 63.200 0.166 0.000 1.046 22 S HN 0.930 nan 8.310 nan 0.000 0.506 23 c N 5.090 123.936 118.600 0.409 0.000 2.516 23 c HA 0.707 5.277 4.570 -0.000 0.000 0.338 23 c C -1.422 172.829 174.090 0.268 0.000 1.132 23 c CA -0.581 55.908 56.329 0.268 0.000 1.310 23 c CB -0.110 42.424 42.510 0.041 0.000 1.898 23 c HN 0.993 nan 8.230 nan 0.000 0.452 24 K N 4.295 124.805 120.400 0.182 0.000 2.426 24 K HA 0.600 4.920 4.320 -0.000 0.000 0.254 24 K C -0.373 176.305 176.600 0.130 0.000 0.936 24 K CA -0.153 56.237 56.287 0.172 0.000 0.801 24 K CB 2.166 34.733 32.500 0.111 0.000 1.139 24 K HN 0.790 nan 8.250 nan 0.000 0.424 25 S N 0.055 115.846 115.700 0.152 0.000 2.578 25 S HA 0.107 4.577 4.470 -0.000 0.000 0.283 25 S C 1.095 175.729 174.600 0.057 0.000 1.195 25 S CA -0.812 57.441 58.200 0.089 0.000 1.050 25 S CB 1.575 64.831 63.200 0.092 0.000 1.012 25 S HN 0.641 nan 8.310 nan 0.000 0.511 26 S N 0.466 116.186 115.700 0.032 0.000 2.474 26 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 26 S C 0.552 175.154 174.600 0.002 0.000 0.997 26 S CA 0.398 58.609 58.200 0.019 0.000 0.949 26 S CB -0.827 62.383 63.200 0.017 0.000 0.766 26 S HN 0.944 nan 8.310 nan 0.000 0.517 27 Q N -0.145 119.648 119.800 -0.013 0.000 2.462 27 Q HA 0.611 4.951 4.340 -0.000 0.000 0.285 27 Q C -0.884 175.063 176.000 -0.088 0.000 1.035 27 Q CA -0.904 54.867 55.803 -0.053 0.000 0.799 27 Q CB 1.197 29.891 28.738 -0.073 0.000 1.452 27 Q HN -0.009 nan 8.270 nan 0.000 0.404 28 S N 0.948 116.572 115.700 -0.126 0.000 2.552 28 S HA 0.166 4.636 4.470 -0.000 0.000 0.289 28 S C 0.142 174.555 174.600 -0.312 0.000 1.304 28 S CA -0.049 58.071 58.200 -0.134 0.000 1.063 28 S CB -0.078 63.050 63.200 -0.121 0.000 0.848 28 S HN 0.527 nan 8.310 nan 0.000 0.499 29 L N 2.728 123.898 121.223 -0.088 0.000 2.665 29 L HA 0.511 4.851 4.340 -0.000 0.000 0.201 29 L C 0.402 177.356 176.870 0.140 0.000 1.805 29 L CA -1.326 53.472 54.840 -0.070 0.000 3.015 29 L CB -0.573 41.539 42.059 0.087 0.000 2.866 29 L HN 0.473 nan 8.230 nan 0.000 0.765 30 K N 1.267 121.512 120.400 -0.257 0.000 2.463 30 K HA -0.238 4.082 4.320 -0.000 0.000 0.248 30 K C -0.763 175.593 176.600 -0.407 0.000 1.085 30 K CA 0.794 56.801 56.287 -0.466 0.000 1.110 30 K CB -0.483 31.409 32.500 -1.013 0.000 0.702 30 K HN 0.409 nan 8.250 nan 0.000 0.420 31 N N 1.530 120.061 118.700 -0.282 0.000 2.425 31 N HA 0.193 4.933 4.740 -0.000 0.000 0.268 31 N C -1.061 174.301 175.510 -0.247 0.000 0.991 31 N CA -0.425 52.572 53.050 -0.089 0.000 0.931 31 N CB 0.543 39.166 38.487 0.226 0.000 1.130 31 N HN 0.334 nan 8.380 nan 0.000 0.493 32 Y N 2.864 123.237 120.300 0.122 0.000 2.570 32 Y HA 0.215 4.765 4.550 -0.000 0.000 0.336 32 Y C -0.146 175.747 175.900 -0.012 0.000 1.284 32 Y CA -0.236 57.945 58.100 0.134 0.000 1.761 32 Y CB 0.137 38.690 38.460 0.155 0.000 1.724 32 Y HN 0.293 nan 8.280 nan 0.000 0.455 33 L N 2.285 123.468 121.223 -0.066 0.000 2.439 33 L HA 0.833 5.173 4.340 -0.000 0.000 0.270 33 L C -1.096 175.677 176.870 -0.162 0.000 0.972 33 L CA -0.456 54.196 54.840 -0.314 0.000 0.836 33 L CB 1.329 42.793 42.059 -0.991 0.000 1.255 33 L HN 0.378 nan 8.230 nan 0.000 0.404 34 A N 4.333 127.082 122.820 -0.118 0.000 2.354 34 A HA 0.822 5.142 4.320 -0.000 0.000 0.321 34 A C -2.050 175.470 177.584 -0.107 0.000 1.125 34 A CA -0.529 51.498 52.037 -0.017 0.000 0.799 34 A CB 1.089 20.126 19.000 0.061 0.000 1.293 34 A HN 0.740 nan 8.150 nan 0.000 0.452 35 W N 0.094 121.431 121.300 0.062 0.000 2.587 35 W HA 0.639 5.299 4.660 -0.000 0.000 0.324 35 W C -1.193 175.373 176.519 0.078 0.000 1.040 35 W CA 0.132 57.579 57.345 0.170 0.000 1.222 35 W CB 1.422 30.974 29.460 0.154 0.000 1.381 35 W HN 0.594 nan 8.180 nan 0.000 0.483 36 Y N 1.473 122.049 120.300 0.460 0.000 2.468 36 Y HA 0.381 4.931 4.550 -0.000 0.000 0.342 36 Y C 0.026 176.096 175.900 0.283 0.000 1.021 36 Y CA -1.249 57.040 58.100 0.315 0.000 1.079 36 Y CB 2.070 40.677 38.460 0.245 0.000 1.226 36 Y HN 0.276 nan 8.280 nan 0.000 0.460 37 Q N 2.873 122.825 119.800 0.253 0.000 2.325 37 Q HA 0.318 4.658 4.340 -0.000 0.000 0.270 37 Q C -1.539 174.434 176.000 -0.045 0.000 1.020 37 Q CA -0.863 54.903 55.803 -0.063 0.000 0.785 37 Q CB 1.677 30.372 28.738 -0.070 0.000 1.259 37 Q HN 0.813 nan 8.270 nan 0.000 0.452 38 Q N 4.471 124.205 119.800 -0.110 0.000 2.401 38 Q HA 0.312 4.652 4.340 -0.000 0.000 0.260 38 Q C -1.153 174.801 176.000 -0.077 0.000 1.034 38 Q CA -0.459 55.326 55.803 -0.029 0.000 0.737 38 Q CB 1.033 29.817 28.738 0.077 0.000 1.227 38 Q HN 0.468 nan 8.270 nan 0.000 0.488 39 K N 3.766 124.128 120.400 -0.063 0.000 2.319 39 K HA 0.248 4.568 4.320 -0.000 0.000 0.265 39 K C -2.213 174.371 176.600 -0.028 0.000 1.000 39 K CA -1.502 54.755 56.287 -0.049 0.000 0.943 39 K CB 0.322 32.805 32.500 -0.029 0.000 0.950 39 K HN 0.499 nan 8.250 nan 0.000 0.485 40 P HA -0.082 nan 4.420 nan 0.000 0.266 40 P C 0.465 177.759 177.300 -0.009 0.000 1.195 40 P CA 0.544 63.639 63.100 -0.009 0.000 0.768 40 P CB 0.563 32.260 31.700 -0.004 0.000 0.838 41 G N 1.591 110.387 108.800 -0.006 0.000 2.184 41 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.264 41 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.264 41 G C 0.037 174.929 174.900 -0.014 0.000 0.975 41 G CA 0.062 45.157 45.100 -0.009 0.000 0.642 41 G HN 0.653 nan 8.290 nan 0.000 0.536 42 Q N -0.293 119.498 119.800 -0.016 0.000 2.378 42 Q HA 0.671 5.011 4.340 -0.000 0.000 0.276 42 Q C -0.335 175.651 176.000 -0.024 0.000 1.083 42 Q CA -0.660 55.132 55.803 -0.019 0.000 0.856 42 Q CB 1.737 30.465 28.738 -0.016 0.000 1.383 42 Q HN 0.176 nan 8.270 nan 0.000 0.458 43 S N 1.809 117.495 115.700 -0.023 0.000 2.584 43 S HA 0.327 4.797 4.470 -0.000 0.000 0.273 43 S C -2.272 172.320 174.600 -0.014 0.000 1.311 43 S CA -0.986 57.195 58.200 -0.032 0.000 1.034 43 S CB 0.432 63.618 63.200 -0.024 0.000 0.939 43 S HN 0.323 nan 8.310 nan 0.000 0.513 44 P HA 0.183 nan 4.420 nan 0.000 0.267 44 P C -0.788 176.595 177.300 0.139 0.000 1.200 44 P CA -0.022 63.103 63.100 0.043 0.000 0.772 44 P CB 0.393 32.045 31.700 -0.079 0.000 0.855 45 K N 1.808 122.321 120.400 0.188 0.000 2.471 45 K HA 0.410 4.730 4.320 -0.000 0.000 0.252 45 K C -1.106 175.552 176.600 0.097 0.000 0.938 45 K CA -0.947 55.415 56.287 0.125 0.000 0.796 45 K CB 0.920 33.437 32.500 0.028 0.000 1.161 45 K HN 0.236 nan 8.250 nan 0.000 0.425 46 L N 5.652 126.862 121.223 -0.022 0.000 2.462 46 L HA 0.122 4.462 4.340 -0.000 0.000 0.272 46 L C -0.153 176.617 176.870 -0.167 0.000 1.166 46 L CA 0.705 55.352 54.840 -0.322 0.000 0.880 46 L CB 0.171 42.050 42.059 -0.300 0.000 1.142 46 L HN 0.839 nan 8.230 nan 0.000 0.473 47 L N 4.996 126.129 121.223 -0.148 0.000 2.356 47 L HA 0.283 4.623 4.340 -0.000 0.000 0.193 47 L C 0.036 176.879 176.870 -0.044 0.000 1.087 47 L CA 0.039 54.816 54.840 -0.105 0.000 0.817 47 L CB 0.095 42.100 42.059 -0.090 0.000 1.035 47 L HN 0.457 nan 8.230 nan 0.000 0.482 48 I N -0.335 120.260 120.570 0.041 0.000 2.569 48 I HA 0.320 4.490 4.170 -0.000 0.000 0.296 48 I C -0.888 175.279 176.117 0.083 0.000 1.028 48 I CA -0.682 60.648 61.300 0.049 0.000 1.082 48 I CB 1.432 39.548 38.000 0.192 0.000 1.264 48 I HN 0.077 nan 8.210 nan 0.000 0.429 49 Y N 1.331 121.615 120.300 -0.027 0.000 2.581 49 Y HA 0.627 5.177 4.550 -0.000 0.000 0.345 49 Y C -0.920 175.020 175.900 0.066 0.000 1.036 49 Y CA -1.327 56.737 58.100 -0.060 0.000 1.042 49 Y CB 1.015 39.334 38.460 -0.235 0.000 1.289 49 Y HN 0.579 nan 8.280 nan 0.000 0.471 50 W N 1.619 123.005 121.300 0.143 0.000 4.435 50 W HA -0.256 4.404 4.660 -0.000 0.000 0.351 50 W C 1.189 177.691 176.519 -0.029 0.000 1.319 50 W CA 2.204 59.539 57.345 -0.015 0.000 0.791 50 W CB -1.964 27.502 29.460 0.010 0.000 2.419 50 W HN 1.657 nan 8.180 nan 0.000 1.406 51 A N -2.741 120.199 122.820 0.199 0.000 3.976 51 A HA -0.419 3.901 4.320 -0.000 0.000 0.246 51 A C 1.806 179.545 177.584 0.259 0.000 0.591 51 A CA 3.473 55.650 52.037 0.233 0.000 1.143 51 A CB -1.811 17.388 19.000 0.330 0.000 1.238 51 A HN 1.072 nan 8.150 nan 0.000 0.666 52 S N -2.124 113.671 115.700 0.160 0.000 2.679 52 S HA 0.297 4.767 4.470 -0.000 0.000 0.258 52 S C 0.507 175.089 174.600 -0.031 0.000 1.068 52 S CA 1.106 59.360 58.200 0.090 0.000 1.115 52 S CB 0.349 63.608 63.200 0.099 0.000 1.078 52 S HN 0.775 nan 8.310 nan 0.000 0.603 53 T N 2.706 117.162 114.554 -0.164 0.000 2.832 53 T HA 0.318 4.668 4.350 -0.000 0.000 0.296 53 T C -0.185 174.199 174.700 -0.527 0.000 0.968 53 T CA -0.104 61.764 62.100 -0.385 0.000 1.107 53 T CB 0.948 69.444 68.868 -0.620 0.000 0.916 53 T HN 0.213 nan 8.240 nan 0.000 0.517 54 R N 2.223 122.542 120.500 -0.302 0.000 2.357 54 R HA 0.206 4.546 4.340 -0.000 0.000 0.296 54 R C 0.244 176.445 176.300 -0.166 0.000 1.052 54 R CA -0.504 55.482 56.100 -0.190 0.000 0.988 54 R CB 0.694 30.949 30.300 -0.075 0.000 1.025 54 R HN 0.676 nan 8.270 nan 0.000 0.469 55 E N 2.129 122.287 120.200 -0.070 0.000 2.354 55 E HA -0.014 4.336 4.350 -0.000 0.000 0.269 55 E C -0.712 175.890 176.600 0.005 0.000 1.036 55 E CA -0.100 56.327 56.400 0.046 0.000 0.876 55 E CB 1.038 30.779 29.700 0.070 0.000 1.009 55 E HN 0.554 nan 8.360 nan 0.000 0.416 56 S N 2.807 118.519 115.700 0.021 0.000 2.642 56 S HA 0.056 4.526 4.470 -0.000 0.000 0.308 56 S C 1.035 175.631 174.600 -0.007 0.000 1.255 56 S CA 1.213 59.416 58.200 0.004 0.000 1.057 56 S CB -0.210 62.993 63.200 0.005 0.000 0.785 56 S HN 0.909 nan 8.310 nan 0.000 0.500 57 G N 2.663 111.459 108.800 -0.008 0.000 2.199 57 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.254 57 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.254 57 G C 0.056 174.944 174.900 -0.019 0.000 0.982 57 G CA 0.047 45.140 45.100 -0.011 0.000 0.632 57 G HN 1.191 nan 8.290 nan 0.000 0.529 58 V N 2.181 122.079 119.914 -0.028 0.000 2.432 58 V HA 0.472 4.592 4.120 -0.000 0.000 0.275 58 V C -1.386 174.725 176.094 0.027 0.000 1.043 58 V CA -1.564 60.707 62.300 -0.048 0.000 0.925 58 V CB 1.337 33.098 31.823 -0.103 0.000 0.985 58 V HN 0.123 nan 8.190 nan 0.000 0.466 59 P HA 0.071 nan 4.420 nan 0.000 0.266 59 P C 0.226 177.642 177.300 0.194 0.000 1.195 59 P CA -0.025 63.176 63.100 0.168 0.000 0.768 59 P CB 0.486 32.340 31.700 0.257 0.000 0.838 60 D N 1.448 121.907 120.400 0.097 0.000 2.311 60 D HA -0.146 4.494 4.640 -0.000 0.000 0.212 60 D C 1.679 177.997 176.300 0.029 0.000 0.972 60 D CA 0.838 54.871 54.000 0.055 0.000 0.887 60 D CB -0.229 40.582 40.800 0.018 0.000 0.915 60 D HN 0.388 nan 8.370 nan 0.000 0.497 61 R N -0.202 120.308 120.500 0.017 0.000 2.193 61 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 61 R C -0.093 176.017 176.300 -0.317 0.000 1.110 61 R CA 0.451 56.452 56.100 -0.165 0.000 0.988 61 R CB -0.067 30.091 30.300 -0.238 0.000 0.871 61 R HN 0.047 nan 8.270 nan 0.000 0.458 62 F N 0.368 120.269 119.950 -0.082 0.000 2.361 62 F HA 0.261 4.788 4.527 -0.000 0.000 0.364 62 F C -0.122 175.608 175.800 -0.117 0.000 1.120 62 F CA -0.194 57.737 58.000 -0.116 0.000 1.102 62 F CB 1.964 40.914 39.000 -0.083 0.000 1.183 62 F HN -0.283 nan 8.300 nan 0.000 0.476 63 T N 2.453 116.989 114.554 -0.031 0.000 2.824 63 T HA 0.626 4.976 4.350 -0.000 0.000 0.282 63 T C 0.109 174.757 174.700 -0.087 0.000 0.993 63 T CA -0.830 61.242 62.100 -0.046 0.000 0.967 63 T CB 1.526 70.353 68.868 -0.068 0.000 0.960 63 T HN 0.730 nan 8.240 nan 0.000 0.441 64 G N 1.624 110.409 108.800 -0.024 0.000 2.388 64 G HA2 0.651 4.611 3.960 -0.000 0.000 0.330 64 G HA3 0.651 4.611 3.960 -0.000 0.000 0.330 64 G C -0.534 174.430 174.900 0.107 0.000 1.142 64 G CA -0.572 44.546 45.100 0.029 0.000 0.908 64 G HN 0.851 nan 8.290 nan 0.000 0.473 65 S N -0.002 115.802 115.700 0.172 0.000 2.671 65 S HA 0.961 5.431 4.470 -0.000 0.000 0.277 65 S C -0.060 174.680 174.600 0.233 0.000 1.165 65 S CA -0.036 58.260 58.200 0.160 0.000 0.822 65 S CB 1.747 64.983 63.200 0.060 0.000 1.150 65 S HN 2.561 nan 8.310 nan 0.000 0.479 66 G N -0.241 108.612 108.800 0.088 0.000 2.440 66 G HA2 0.413 4.373 3.960 -0.000 0.000 0.684 66 G HA3 0.413 4.373 3.960 -0.000 0.000 0.684 66 G C -0.643 174.119 174.900 -0.231 0.000 1.309 66 G CA -0.165 44.850 45.100 -0.140 0.000 0.931 66 G HN 1.854 nan 8.290 nan 0.000 0.612 67 S N -0.922 114.437 115.700 -0.569 0.000 2.543 67 S HA 0.809 5.279 4.470 -0.000 0.000 0.274 67 S C 0.984 175.344 174.600 -0.400 0.000 1.149 67 S CA 1.374 59.385 58.200 -0.316 0.000 0.866 67 S CB 0.993 64.136 63.200 -0.095 0.000 1.111 67 S HN 2.992 nan 8.310 nan 0.000 0.457 68 G N 2.878 111.625 108.800 -0.090 0.000 3.377 68 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.304 68 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.304 68 G C 1.030 175.939 174.900 0.015 0.000 1.366 68 G CA 1.506 46.583 45.100 -0.040 0.000 1.020 68 G HN 1.943 nan 8.290 nan 0.000 0.621 69 T N -2.351 112.131 114.554 -0.120 0.000 2.969 69 T HA 0.421 4.771 4.350 -0.000 0.000 0.250 69 T C 0.105 174.772 174.700 -0.054 0.000 1.021 69 T CA 1.197 63.303 62.100 0.010 0.000 1.003 69 T CB 0.611 69.476 68.868 -0.004 0.000 1.040 69 T HN 0.405 nan 8.240 nan 0.000 0.492 70 D N 1.212 121.398 120.400 -0.358 0.000 2.381 70 D HA 0.598 5.238 4.640 -0.000 0.000 0.235 70 D C -1.243 174.752 176.300 -0.507 0.000 1.068 70 D CA -0.402 53.449 54.000 -0.248 0.000 0.832 70 D CB 0.929 41.644 40.800 -0.142 0.000 1.101 70 D HN 0.260 nan 8.370 nan 0.000 0.515 71 F N 0.333 120.367 119.950 0.139 0.000 2.561 71 F HA 0.600 5.127 4.527 -0.000 0.000 0.321 71 F C 0.639 176.649 175.800 0.350 0.000 1.065 71 F CA -0.616 57.528 58.000 0.239 0.000 0.934 71 F CB 2.224 41.378 39.000 0.256 0.000 1.215 71 F HN -0.084 nan 8.300 nan 0.000 0.471 72 T N 2.824 117.682 114.554 0.507 0.000 2.916 72 T HA 0.497 4.847 4.350 -0.000 0.000 0.298 72 T C -1.744 172.932 174.700 -0.039 0.000 1.031 72 T CA -0.476 61.779 62.100 0.258 0.000 0.993 72 T CB 1.803 70.722 68.868 0.085 0.000 1.045 72 T HN 0.424 nan 8.240 nan 0.000 0.454 73 L N 3.115 124.011 121.223 -0.545 0.000 2.287 73 L HA 0.709 5.049 4.340 -0.000 0.000 0.287 73 L C -0.471 176.079 176.870 -0.533 0.000 1.022 73 L CA 0.200 54.452 54.840 -0.979 0.000 0.814 73 L CB 1.302 42.172 42.059 -1.982 0.000 1.217 73 L HN 0.636 nan 8.230 nan 0.000 0.420 74 T N 6.544 120.870 114.554 -0.381 0.000 2.797 74 T HA 0.600 4.950 4.350 -0.000 0.000 0.279 74 T C -0.189 174.301 174.700 -0.350 0.000 0.991 74 T CA -0.115 61.807 62.100 -0.297 0.000 0.979 74 T CB 0.943 69.694 68.868 -0.195 0.000 0.943 74 T HN 0.434 nan 8.240 nan 0.000 0.444 75 I N 3.136 123.473 120.570 -0.388 0.000 2.405 75 I HA 0.184 4.354 4.170 -0.000 0.000 0.280 75 I C 1.506 177.404 176.117 -0.365 0.000 1.027 75 I CA -0.496 60.490 61.300 -0.523 0.000 1.161 75 I CB 1.466 39.101 38.000 -0.609 0.000 1.300 75 I HN 0.639 nan 8.210 nan 0.000 0.463 76 T N 2.369 116.729 114.554 -0.323 0.000 2.635 76 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 76 T C 0.992 175.583 174.700 -0.181 0.000 1.040 76 T CA 1.877 63.850 62.100 -0.212 0.000 1.156 76 T CB -0.013 68.752 68.868 -0.171 0.000 0.863 76 T HN 0.592 nan 8.240 nan 0.000 0.430 77 S N 1.213 116.792 115.700 -0.202 0.000 2.383 77 S HA 0.371 4.841 4.470 -0.000 0.000 0.196 77 S C -0.575 173.933 174.600 -0.154 0.000 1.364 77 S CA -0.789 57.324 58.200 -0.145 0.000 1.212 77 S CB 0.383 63.520 63.200 -0.105 0.000 1.171 77 S HN 0.075 nan 8.310 nan 0.000 0.456 78 V N 5.715 125.537 119.914 -0.153 0.000 2.506 78 V HA 0.060 4.180 4.120 -0.000 0.000 0.296 78 V C 0.519 176.573 176.094 -0.065 0.000 1.004 78 V CA 0.545 62.771 62.300 -0.123 0.000 1.150 78 V CB 0.067 31.834 31.823 -0.094 0.000 0.911 78 V HN 0.749 nan 8.190 nan 0.000 0.476 79 Q N 3.563 123.341 119.800 -0.036 0.000 2.212 79 Q HA 0.499 4.839 4.340 -0.000 0.000 0.238 79 Q C 1.321 177.328 176.000 0.012 0.000 0.955 79 Q CA 0.069 55.869 55.803 -0.005 0.000 0.906 79 Q CB 1.359 30.110 28.738 0.021 0.000 1.215 79 Q HN 0.715 nan 8.270 nan 0.000 0.478 80 A N 0.879 123.701 122.820 0.004 0.000 1.940 80 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 80 A C 1.742 179.339 177.584 0.021 0.000 1.176 80 A CA 1.964 54.002 52.037 0.001 0.000 0.631 80 A CB -0.374 18.616 19.000 -0.015 0.000 0.814 80 A HN 0.863 nan 8.150 nan 0.000 0.446 81 E N 0.050 120.272 120.200 0.036 0.000 2.267 81 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 81 E C 0.470 177.130 176.600 0.100 0.000 0.998 81 E CA 1.238 57.670 56.400 0.055 0.000 0.830 81 E CB -0.199 29.538 29.700 0.061 0.000 0.751 81 E HN 0.570 nan 8.360 nan 0.000 0.491 82 D N 0.851 121.336 120.400 0.142 0.000 2.378 82 D HA -0.076 4.564 4.640 -0.000 0.000 0.227 82 D C 0.714 177.154 176.300 0.232 0.000 1.012 82 D CA 0.088 54.241 54.000 0.255 0.000 0.905 82 D CB -0.280 40.680 40.800 0.265 0.000 0.895 82 D HN 0.199 nan 8.370 nan 0.000 0.532 83 L N 0.953 122.249 121.223 0.121 0.000 2.667 83 L HA 0.212 4.551 4.340 -0.000 0.000 0.278 83 L C -0.138 176.764 176.870 0.052 0.000 1.217 83 L CA 0.285 55.176 54.840 0.085 0.000 0.935 83 L CB -0.202 41.871 42.059 0.022 0.000 1.193 83 L HN 0.056 nan 8.230 nan 0.000 0.493 84 A N 3.585 126.428 122.820 0.038 0.000 2.452 84 A HA 0.605 4.925 4.320 -0.000 0.000 0.294 84 A C -1.562 175.903 177.584 -0.198 0.000 1.010 84 A CA -0.375 51.575 52.037 -0.145 0.000 0.613 84 A CB 0.489 19.273 19.000 -0.359 0.000 1.363 84 A HN 0.508 nan 8.150 nan 0.000 0.463 85 V N 1.158 120.904 119.914 -0.280 0.000 2.370 85 V HA 0.482 4.602 4.120 -0.000 0.000 0.283 85 V C -1.211 174.613 176.094 -0.450 0.000 1.023 85 V CA -0.212 61.923 62.300 -0.275 0.000 0.857 85 V CB 0.672 32.361 31.823 -0.222 0.000 0.985 85 V HN 0.660 nan 8.190 nan 0.000 0.443 86 Y N 4.377 124.612 120.300 -0.107 0.000 2.320 86 Y HA 0.601 5.151 4.550 -0.000 0.000 0.334 86 Y C -0.342 175.558 175.900 -0.000 0.000 1.055 86 Y CA -0.387 57.771 58.100 0.097 0.000 1.143 86 Y CB 1.185 39.778 38.460 0.222 0.000 1.193 86 Y HN 0.533 nan 8.280 nan 0.000 0.477 87 Y N 1.894 122.440 120.300 0.411 0.000 2.409 87 Y HA 0.513 5.063 4.550 -0.000 0.000 0.343 87 Y C 0.110 176.189 175.900 0.299 0.000 0.973 87 Y CA -1.356 56.918 58.100 0.290 0.000 1.064 87 Y CB 1.313 39.832 38.460 0.098 0.000 1.207 87 Y HN 0.734 nan 8.280 nan 0.000 0.452 88 c N 1.671 120.365 118.600 0.157 0.000 2.351 88 c HA 0.872 5.442 4.570 -0.000 0.000 0.359 88 c C -0.562 173.557 174.090 0.049 0.000 1.193 88 c CA -1.071 55.093 56.329 -0.274 0.000 2.270 88 c CB 1.121 43.055 42.510 -0.960 0.000 2.369 88 c HN 0.951 nan 8.230 nan 0.000 0.553 89 K N 1.521 121.895 120.400 -0.044 0.000 2.553 89 K HA 0.408 4.728 4.320 -0.000 0.000 0.250 89 K C -1.200 175.310 176.600 -0.149 0.000 0.953 89 K CA -0.074 56.155 56.287 -0.096 0.000 0.800 89 K CB 1.687 34.150 32.500 -0.062 0.000 1.243 89 K HN 0.957 nan 8.250 nan 0.000 0.435 90 Q N 1.310 121.005 119.800 -0.175 0.000 2.243 90 Q HA 0.341 4.681 4.340 -0.000 0.000 0.252 90 Q C -0.490 175.481 176.000 -0.048 0.000 0.909 90 Q CA -0.253 55.495 55.803 -0.093 0.000 0.922 90 Q CB 1.736 30.436 28.738 -0.063 0.000 1.215 90 Q HN 0.455 nan 8.270 nan 0.000 0.427 91 S N 1.288 117.032 115.700 0.073 0.000 2.809 91 S HA 0.130 4.600 4.470 -0.000 0.000 0.248 91 S C 0.080 174.698 174.600 0.031 0.000 1.071 91 S CA -0.542 57.685 58.200 0.045 0.000 1.059 91 S CB -0.422 62.830 63.200 0.087 0.000 0.923 91 S HN 0.682 nan 8.310 nan 0.000 0.516 92 Y N 2.568 122.857 120.300 -0.018 0.000 2.206 92 Y HA 0.291 4.841 4.550 -0.000 0.000 0.292 92 Y C 0.702 176.542 175.900 -0.101 0.000 1.123 92 Y CA 1.084 59.156 58.100 -0.047 0.000 1.142 92 Y CB 0.185 38.676 38.460 0.051 0.000 1.006 92 Y HN 0.451 nan 8.280 nan 0.000 0.518 93 N N 1.213 119.963 118.700 0.085 0.000 2.540 93 N HA 0.234 4.974 4.740 -0.000 0.000 0.275 93 N C -1.174 174.321 175.510 -0.025 0.000 1.053 93 N CA -0.172 52.872 53.050 -0.010 0.000 0.876 93 N CB 0.711 39.255 38.487 0.095 0.000 1.284 93 N HN 0.269 nan 8.380 nan 0.000 0.518 94 L N 1.093 122.273 121.223 -0.071 0.000 7.540 94 L HA -0.326 4.014 4.340 -0.000 0.000 0.063 94 L C -0.119 176.697 176.870 -0.090 0.000 1.331 94 L CA 1.365 56.161 54.840 -0.074 0.000 1.527 94 L CB -0.960 41.066 42.059 -0.056 0.000 2.835 94 L HN 0.743 nan 8.230 nan 0.000 1.154 95 R N -1.705 118.723 120.500 -0.121 0.000 2.725 95 R HA 0.763 5.103 4.340 -0.000 0.000 0.277 95 R C -1.005 175.140 176.300 -0.259 0.000 0.987 95 R CA 0.034 56.008 56.100 -0.209 0.000 0.901 95 R CB 2.164 32.301 30.300 -0.271 0.000 1.207 95 R HN 0.727 nan 8.270 nan 0.000 0.463 96 T N 1.464 115.802 114.554 -0.361 0.000 3.159 96 T HA 0.552 4.902 4.350 -0.000 0.000 0.343 96 T C -1.587 172.889 174.700 -0.374 0.000 1.364 96 T CA -0.626 61.290 62.100 -0.306 0.000 1.102 96 T CB 0.481 69.284 68.868 -0.109 0.000 1.263 96 T HN 0.245 nan 8.240 nan 0.000 0.477 97 F N 2.037 121.957 119.950 -0.051 0.000 2.403 97 F HA 0.721 5.248 4.527 -0.000 0.000 0.326 97 F C 1.446 177.258 175.800 0.020 0.000 1.081 97 F CA -0.111 57.866 58.000 -0.039 0.000 1.041 97 F CB 1.208 40.144 39.000 -0.106 0.000 1.234 97 F HN 0.795 nan 8.300 nan 0.000 0.503 98 G N -0.166 108.812 108.800 0.297 0.000 2.588 98 G HA2 0.401 4.361 3.960 -0.000 0.000 0.281 98 G HA3 0.401 4.361 3.960 -0.000 0.000 0.281 98 G C 0.847 175.928 174.900 0.302 0.000 1.236 98 G CA -0.356 44.874 45.100 0.218 0.000 0.969 98 G HN 0.918 nan 8.290 nan 0.000 0.504 99 G N -1.471 107.459 108.800 0.217 0.000 2.985 99 G HA2 0.495 4.455 3.960 -0.000 0.000 0.209 99 G HA3 0.495 4.455 3.960 -0.000 0.000 0.209 99 G C 0.967 175.974 174.900 0.178 0.000 1.165 99 G CA 0.887 46.117 45.100 0.217 0.000 0.776 99 G HN 1.871 nan 8.290 nan 0.000 0.541 100 G N -1.045 107.805 108.800 0.082 0.000 2.757 100 G HA2 0.022 3.982 3.960 -0.000 0.000 0.686 100 G HA3 0.022 3.982 3.960 -0.000 0.000 0.686 100 G C -0.438 174.388 174.900 -0.124 0.000 1.452 100 G CA -0.271 44.621 45.100 -0.346 0.000 0.922 100 G HN 0.627 nan 8.290 nan 0.000 0.588 101 T N 2.128 116.639 114.554 -0.071 0.000 2.840 101 T HA 0.497 4.847 4.350 -0.000 0.000 0.287 101 T C 0.369 175.102 174.700 0.054 0.000 0.991 101 T CA -0.556 61.572 62.100 0.048 0.000 0.964 101 T CB 1.542 70.494 68.868 0.139 0.000 0.954 101 T HN 0.747 nan 8.240 nan 0.000 0.438 102 K N 3.028 123.447 120.400 0.032 0.000 2.249 102 K HA 0.454 4.774 4.320 -0.000 0.000 0.280 102 K C -0.798 175.868 176.600 0.110 0.000 1.033 102 K CA -0.717 55.598 56.287 0.047 0.000 0.946 102 K CB 0.480 32.998 32.500 0.029 0.000 1.005 102 K HN 0.358 nan 8.250 nan 0.000 0.469 103 L N 4.091 125.408 121.223 0.156 0.000 2.324 103 L HA 0.348 4.688 4.340 -0.000 0.000 0.274 103 L C -0.998 175.945 176.870 0.121 0.000 1.012 103 L CA 0.031 54.972 54.840 0.168 0.000 0.859 103 L CB 1.184 43.426 42.059 0.305 0.000 1.224 103 L HN 0.681 nan 8.230 nan 0.000 0.429 104 E N 4.110 124.370 120.200 0.099 0.000 2.283 104 E HA 0.470 4.820 4.350 -0.000 0.000 0.271 104 E C -0.804 175.855 176.600 0.098 0.000 1.031 104 E CA -0.656 55.807 56.400 0.105 0.000 0.868 104 E CB 1.415 31.192 29.700 0.128 0.000 1.094 104 E HN 0.447 nan 8.360 nan 0.000 0.401 105 I N 2.568 123.200 120.570 0.103 0.000 2.377 105 I HA 0.262 4.432 4.170 -0.000 0.000 0.293 105 I C 0.000 176.192 176.117 0.124 0.000 0.987 105 I CA -0.603 60.743 61.300 0.077 0.000 1.185 105 I CB 1.243 39.261 38.000 0.029 0.000 1.341 105 I HN 0.360 nan 8.210 nan 0.000 0.455 106 K N 6.461 126.898 120.400 0.062 0.000 2.143 106 K HA 0.649 4.969 4.320 -0.000 0.000 0.272 106 K C -0.041 176.454 176.600 -0.175 0.000 1.001 106 K CA -0.601 55.705 56.287 0.031 0.000 0.915 106 K CB 2.018 34.547 32.500 0.048 0.000 1.047 106 K HN 0.672 nan 8.250 nan 0.000 0.458 107 R N 0.073 120.269 120.500 -0.507 0.000 2.781 107 R HA 0.653 4.992 4.340 -0.000 0.000 0.268 107 R C -1.384 174.584 176.300 -0.553 0.000 1.047 107 R CA -1.016 54.773 56.100 -0.519 0.000 0.925 107 R CB 0.839 30.803 30.300 -0.559 0.000 1.246 107 R HN 0.537 nan 8.270 nan 0.000 0.456 108 A N 0.848 123.488 122.820 -0.300 0.000 2.304 108 A HA 0.298 4.618 4.320 -0.000 0.000 0.271 108 A C -0.533 177.019 177.584 -0.054 0.000 1.091 108 A CA -0.517 51.442 52.037 -0.130 0.000 0.812 108 A CB 0.107 19.075 19.000 -0.054 0.000 1.056 108 A HN 0.710 nan 8.150 nan 0.000 0.489 109 D N 0.174 120.636 120.400 0.103 0.000 2.419 109 D HA 0.417 5.057 4.640 -0.000 0.000 0.236 109 D C 0.043 176.479 176.300 0.227 0.000 1.165 109 D CA 1.386 55.533 54.000 0.245 0.000 0.882 109 D CB 0.892 41.789 40.800 0.161 0.000 1.201 109 D HN 0.746 nan 8.370 nan 0.000 0.443 110 A N 0.581 123.614 122.820 0.355 0.000 2.459 110 A HA 0.625 4.945 4.320 -0.000 0.000 0.296 110 A C -0.570 177.250 177.584 0.393 0.000 1.039 110 A CA -0.674 51.545 52.037 0.303 0.000 0.698 110 A CB 1.471 20.632 19.000 0.269 0.000 1.261 110 A HN 0.545 nan 8.150 nan 0.000 0.405 111 A N 3.731 126.720 122.820 0.283 0.000 2.371 111 A HA 0.756 5.076 4.320 -0.000 0.000 0.257 111 A C -2.248 175.448 177.584 0.187 0.000 1.089 111 A CA -1.385 50.809 52.037 0.260 0.000 0.794 111 A CB -0.234 18.865 19.000 0.165 0.000 1.029 111 A HN 0.603 nan 8.150 nan 0.000 0.488 112 P HA 0.150 nan 4.420 nan 0.000 0.276 112 P C -0.476 176.864 177.300 0.066 0.000 1.230 112 P CA 0.134 63.275 63.100 0.067 0.000 0.776 112 P CB 0.643 32.199 31.700 -0.239 0.000 0.888 113 T N 2.765 117.384 114.554 0.109 0.000 2.727 113 T HA 0.269 4.619 4.350 -0.000 0.000 0.298 113 T C 0.205 174.954 174.700 0.082 0.000 0.942 113 T CA -0.206 61.945 62.100 0.085 0.000 0.997 113 T CB 0.139 69.065 68.868 0.097 0.000 0.917 113 T HN 0.099 nan 8.240 nan 0.000 0.487 114 V N 4.389 124.327 119.914 0.041 0.000 2.435 114 V HA 0.676 4.796 4.120 -0.000 0.000 0.290 114 V C 0.118 176.232 176.094 0.033 0.000 1.030 114 V CA -0.804 61.514 62.300 0.030 0.000 0.881 114 V CB 1.591 33.388 31.823 -0.043 0.000 0.983 114 V HN 1.012 nan 8.190 nan 0.000 0.445 115 S N 5.000 120.746 115.700 0.078 0.000 2.547 115 S HA 0.779 5.249 4.470 -0.000 0.000 0.281 115 S C -0.917 173.645 174.600 -0.064 0.000 1.118 115 S CA -0.629 57.561 58.200 -0.017 0.000 0.947 115 S CB 1.970 65.200 63.200 0.050 0.000 1.053 115 S HN 0.674 nan 8.310 nan 0.000 0.482 116 I N 2.263 122.688 120.570 -0.242 0.000 2.562 116 I HA 0.757 4.927 4.170 -0.000 0.000 0.301 116 I C -1.860 174.003 176.117 -0.424 0.000 1.003 116 I CA -1.329 59.918 61.300 -0.088 0.000 1.127 116 I CB 1.218 39.294 38.000 0.125 0.000 1.304 116 I HN 0.722 nan 8.210 nan 0.000 0.446 117 F N 5.976 125.916 119.950 -0.018 0.000 2.539 117 F HA 0.559 5.086 4.527 -0.000 0.000 0.318 117 F C -2.402 173.223 175.800 -0.291 0.000 1.135 117 F CA -2.191 55.707 58.000 -0.170 0.000 0.915 117 F CB 1.355 40.267 39.000 -0.146 0.000 1.176 117 F HN 0.229 nan 8.300 nan 0.000 0.440 118 P HA 0.301 nan 4.420 nan 0.000 0.276 118 P C -2.584 174.544 177.300 -0.286 0.000 1.261 118 P CA -1.315 61.425 63.100 -0.600 0.000 0.800 118 P CB 0.213 31.359 31.700 -0.922 0.000 1.066 119 P HA 0.031 nan 4.420 nan 0.000 0.267 119 P C -0.172 176.993 177.300 -0.224 0.000 1.200 119 P CA 0.188 63.076 63.100 -0.354 0.000 0.772 119 P CB 0.147 31.460 31.700 -0.644 0.000 0.855 120 S N 0.174 115.777 115.700 -0.162 0.000 2.632 120 S HA 0.162 4.632 4.470 -0.000 0.000 0.267 120 S C 1.421 175.966 174.600 -0.090 0.000 1.276 120 S CA 0.130 58.269 58.200 -0.102 0.000 0.998 120 S CB 0.606 63.760 63.200 -0.078 0.000 0.953 120 S HN 0.475 nan 8.310 nan 0.000 0.547 121 S N 0.815 116.483 115.700 -0.054 0.000 2.399 121 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 121 S C 1.607 176.184 174.600 -0.037 0.000 1.022 121 S CA 0.956 59.136 58.200 -0.034 0.000 0.983 121 S CB -0.794 62.397 63.200 -0.016 0.000 0.803 121 S HN 0.856 nan 8.310 nan 0.000 0.480 122 E N 1.923 122.098 120.200 -0.041 0.000 2.047 122 E HA -0.263 4.087 4.350 -0.000 0.000 0.191 122 E C 2.280 178.851 176.600 -0.047 0.000 0.987 122 E CA 1.266 57.644 56.400 -0.038 0.000 0.799 122 E CB -0.745 28.934 29.700 -0.035 0.000 0.752 122 E HN 0.778 nan 8.360 nan 0.000 0.449 123 Q N 1.056 120.815 119.800 -0.068 0.000 2.084 123 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 123 Q C 2.518 178.473 176.000 -0.076 0.000 0.978 123 Q CA 1.089 56.845 55.803 -0.078 0.000 0.844 123 Q CB -0.137 28.535 28.738 -0.109 0.000 0.898 123 Q HN 0.298 nan 8.270 nan 0.000 0.426 124 L N 0.674 121.847 121.223 -0.083 0.000 2.127 124 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 124 L C 2.743 179.598 176.870 -0.024 0.000 1.089 124 L CA 1.733 56.538 54.840 -0.058 0.000 0.757 124 L CB -0.806 41.229 42.059 -0.040 0.000 0.899 124 L HN 0.490 nan 8.230 nan 0.000 0.434 125 T N -3.892 110.648 114.554 -0.023 0.000 2.962 125 T HA -0.135 4.215 4.350 -0.000 0.000 0.270 125 T C 1.854 176.545 174.700 -0.014 0.000 1.088 125 T CA 1.139 63.232 62.100 -0.012 0.000 1.127 125 T CB -0.354 68.507 68.868 -0.012 0.000 0.883 125 T HN 0.434 nan 8.240 nan 0.000 0.493 126 S N 0.322 116.008 115.700 -0.023 0.000 2.593 126 S HA 0.415 4.885 4.470 -0.000 0.000 0.217 126 S C 1.819 176.408 174.600 -0.019 0.000 0.966 126 S CA 0.391 58.578 58.200 -0.022 0.000 0.914 126 S CB -0.676 62.507 63.200 -0.029 0.000 0.776 126 S HN 1.370 nan 8.310 nan 0.000 0.523 127 G N -0.267 108.523 108.800 -0.017 0.000 2.132 127 G HA2 0.008 3.968 3.960 -0.000 0.000 0.234 127 G HA3 0.008 3.968 3.960 -0.000 0.000 0.234 127 G C 0.259 175.148 174.900 -0.018 0.000 0.989 127 G CA -0.210 44.885 45.100 -0.008 0.000 0.676 127 G HN 1.165 nan 8.290 nan 0.000 0.522 128 G N -1.392 107.383 108.800 -0.043 0.000 2.600 128 G HA2 0.978 4.938 3.960 -0.000 0.000 0.303 128 G HA3 0.978 4.938 3.960 -0.000 0.000 0.303 128 G C -0.498 174.331 174.900 -0.118 0.000 1.253 128 G CA -0.125 44.937 45.100 -0.064 0.000 0.974 128 G HN 1.781 nan 8.290 nan 0.000 0.483 129 A N 0.367 123.091 122.820 -0.160 0.000 2.604 129 A HA 0.667 4.987 4.320 -0.000 0.000 0.285 129 A C -0.403 177.002 177.584 -0.298 0.000 1.095 129 A CA -0.430 51.422 52.037 -0.309 0.000 0.842 129 A CB 0.787 19.518 19.000 -0.448 0.000 1.385 129 A HN 0.843 nan 8.150 nan 0.000 0.404 130 S N 0.694 116.226 115.700 -0.279 0.000 2.489 130 S HA 0.663 5.133 4.470 -0.000 0.000 0.291 130 S C -0.071 174.369 174.600 -0.267 0.000 1.151 130 S CA -0.581 57.468 58.200 -0.251 0.000 1.082 130 S CB 1.665 64.752 63.200 -0.189 0.000 1.019 130 S HN 0.706 nan 8.310 nan 0.000 0.492 131 V N 3.374 123.119 119.914 -0.282 0.000 2.417 131 V HA 0.483 4.603 4.120 -0.000 0.000 0.291 131 V C -0.311 175.748 176.094 -0.058 0.000 1.024 131 V CA -0.631 61.585 62.300 -0.140 0.000 0.861 131 V CB 1.486 33.238 31.823 -0.120 0.000 0.985 131 V HN 0.680 nan 8.190 nan 0.000 0.436 132 V N 3.697 123.677 119.914 0.111 0.000 2.581 132 V HA 0.503 4.623 4.120 -0.000 0.000 0.303 132 V C -0.300 175.912 176.094 0.197 0.000 1.041 132 V CA -0.490 61.844 62.300 0.056 0.000 0.907 132 V CB 1.910 33.562 31.823 -0.285 0.000 0.994 132 V HN 1.003 nan 8.190 nan 0.000 0.442 133 c N 5.805 124.471 118.600 0.110 0.000 2.396 133 c HA 0.750 5.320 4.570 -0.000 0.000 0.321 133 c C -1.024 173.006 174.090 -0.100 0.000 1.233 133 c CA -0.633 55.705 56.329 0.016 0.000 1.440 133 c CB 0.075 42.520 42.510 -0.107 0.000 2.110 133 c HN 0.672 nan 8.230 nan 0.000 0.473 134 F N 6.394 126.453 119.950 0.182 0.000 2.427 134 F HA 0.591 5.118 4.527 -0.000 0.000 0.346 134 F C 0.106 175.943 175.800 0.062 0.000 1.120 134 F CA -1.108 56.961 58.000 0.115 0.000 1.033 134 F CB 1.402 40.497 39.000 0.158 0.000 1.126 134 F HN 0.248 nan 8.300 nan 0.000 0.462 135 L N 4.802 126.161 121.223 0.226 0.000 2.335 135 L HA 0.369 4.709 4.340 -0.000 0.000 0.268 135 L C -0.494 176.565 176.870 0.316 0.000 1.037 135 L CA -0.311 54.592 54.840 0.105 0.000 0.895 135 L CB 0.259 42.216 42.059 -0.169 0.000 1.266 135 L HN 0.525 nan 8.230 nan 0.000 0.439 136 N N 2.354 121.219 118.700 0.275 0.000 2.487 136 N HA 0.198 4.938 4.740 -0.000 0.000 0.292 136 N C 0.097 175.777 175.510 0.285 0.000 1.108 136 N CA -0.461 52.744 53.050 0.258 0.000 0.956 136 N CB 1.102 39.670 38.487 0.134 0.000 1.176 136 N HN 0.368 nan 8.380 nan 0.000 0.484 137 N N -0.009 118.796 118.700 0.175 0.000 2.667 137 N HA -0.221 4.519 4.740 -0.000 0.000 0.263 137 N C -1.251 174.387 175.510 0.213 0.000 1.038 137 N CA 0.671 53.786 53.050 0.109 0.000 0.749 137 N CB -1.499 37.041 38.487 0.087 0.000 0.892 137 N HN 0.429 nan 8.380 nan 0.000 0.546 138 F N -1.837 118.194 119.950 0.135 0.000 2.575 138 F HA 0.861 5.388 4.527 -0.000 0.000 0.330 138 F C -0.298 175.701 175.800 0.331 0.000 1.056 138 F CA -1.532 56.548 58.000 0.133 0.000 0.964 138 F CB 1.280 40.181 39.000 -0.165 0.000 1.258 138 F HN 0.028 nan 8.300 nan 0.000 0.484 139 Y N 2.078 122.680 120.300 0.502 0.000 2.480 139 Y HA 0.496 5.046 4.550 -0.000 0.000 0.329 139 Y C -2.954 173.257 175.900 0.519 0.000 1.127 139 Y CA -2.393 55.973 58.100 0.442 0.000 1.037 139 Y CB 2.350 40.975 38.460 0.276 0.000 1.320 139 Y HN 0.524 nan 8.280 nan 0.000 0.446 140 P HA 0.096 nan 4.420 nan 0.000 0.293 140 P C 0.051 177.225 177.300 -0.209 0.000 1.298 140 P CA -0.067 62.597 63.100 -0.727 0.000 0.757 140 P CB 1.237 32.616 31.700 -0.536 0.000 1.262 141 K N -0.588 119.422 120.400 -0.650 0.000 2.148 141 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 141 K C 0.438 177.003 176.600 -0.058 0.000 1.050 141 K CA 0.863 56.734 56.287 -0.693 0.000 0.942 141 K CB -0.553 31.187 32.500 -1.267 0.000 0.724 141 K HN 0.354 nan 8.250 nan 0.000 0.446 142 D N 1.089 121.456 120.400 -0.055 0.000 2.450 142 D HA 0.079 4.719 4.640 -0.000 0.000 0.247 142 D C -0.668 175.773 176.300 0.236 0.000 1.162 142 D CA 0.510 54.538 54.000 0.047 0.000 0.879 142 D CB 0.315 41.111 40.800 -0.007 0.000 1.163 142 D HN 0.245 nan 8.370 nan 0.000 0.472 143 I N 2.852 123.556 120.570 0.224 0.000 2.908 143 I HA 0.286 4.456 4.170 -0.000 0.000 0.300 143 I C -1.778 174.427 176.117 0.147 0.000 1.385 143 I CA -0.840 60.548 61.300 0.147 0.000 1.004 143 I CB 2.016 39.966 38.000 -0.083 0.000 1.309 143 I HN 0.295 nan 8.210 nan 0.000 0.449 144 N N 5.197 123.925 118.700 0.046 0.000 2.296 144 N HA 0.579 5.319 4.740 -0.000 0.000 0.294 144 N C -2.119 173.368 175.510 -0.037 0.000 1.033 144 N CA -0.249 52.826 53.050 0.042 0.000 0.839 144 N CB 2.540 41.047 38.487 0.033 0.000 1.395 144 N HN 0.342 nan 8.380 nan 0.000 0.479 145 V N 3.125 123.020 119.914 -0.031 0.000 2.531 145 V HA 0.442 4.562 4.120 -0.000 0.000 0.301 145 V C -0.216 175.827 176.094 -0.085 0.000 1.034 145 V CA -0.804 61.425 62.300 -0.119 0.000 0.865 145 V CB 1.881 33.602 31.823 -0.170 0.000 0.995 145 V HN 0.591 nan 8.190 nan 0.000 0.424 146 K N 3.442 123.752 120.400 -0.149 0.000 2.324 146 K HA 0.495 4.815 4.320 -0.000 0.000 0.253 146 K C -1.897 174.611 176.600 -0.155 0.000 0.932 146 K CA -0.598 55.646 56.287 -0.071 0.000 0.799 146 K CB 1.757 34.232 32.500 -0.043 0.000 1.154 146 K HN 0.623 nan 8.250 nan 0.000 0.425 147 W N 3.386 124.676 121.300 -0.016 0.000 2.478 147 W HA 0.398 5.058 4.660 -0.000 0.000 0.318 147 W C -0.236 176.262 176.519 -0.036 0.000 1.062 147 W CA -0.533 56.804 57.345 -0.014 0.000 1.210 147 W CB 1.532 30.995 29.460 0.005 0.000 1.325 147 W HN 0.266 nan 8.180 nan 0.000 0.496 148 K N 3.627 124.136 120.400 0.182 0.000 2.397 148 K HA 0.568 4.888 4.320 -0.000 0.000 0.253 148 K C -1.349 175.233 176.600 -0.030 0.000 0.932 148 K CA -1.062 55.252 56.287 0.046 0.000 0.795 148 K CB 2.105 34.593 32.500 -0.021 0.000 1.159 148 K HN 0.208 nan 8.250 nan 0.000 0.424 149 I N 3.096 123.579 120.570 -0.145 0.000 2.382 149 I HA 0.129 4.299 4.170 -0.000 0.000 0.286 149 I C -0.640 175.301 176.117 -0.294 0.000 1.002 149 I CA -0.144 60.927 61.300 -0.382 0.000 1.135 149 I CB 1.479 39.184 38.000 -0.491 0.000 1.288 149 I HN 0.610 nan 8.210 nan 0.000 0.448 150 D N 5.515 125.744 120.400 -0.285 0.000 2.723 150 D HA -0.190 4.450 4.640 -0.000 0.000 0.236 150 D C 1.286 177.528 176.300 -0.096 0.000 1.138 150 D CA 1.609 55.522 54.000 -0.145 0.000 0.676 150 D CB -1.050 39.733 40.800 -0.029 0.000 1.069 150 D HN 1.091 nan 8.370 nan 0.000 0.430 151 G N -1.013 107.725 108.800 -0.102 0.000 2.458 151 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.237 151 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.237 151 G C 0.489 175.357 174.900 -0.054 0.000 1.113 151 G CA 0.835 45.895 45.100 -0.067 0.000 0.655 151 G HN 1.019 nan 8.290 nan 0.000 0.513 152 S N 0.786 116.451 115.700 -0.059 0.000 2.580 152 S HA 0.477 4.947 4.470 -0.000 0.000 0.274 152 S C 0.329 174.906 174.600 -0.037 0.000 1.329 152 S CA 0.494 58.668 58.200 -0.043 0.000 1.036 152 S CB 1.203 64.378 63.200 -0.042 0.000 0.919 152 S HN 0.546 nan 8.310 nan 0.000 0.515 153 E N 1.756 121.947 120.200 -0.015 0.000 2.349 153 E HA 0.373 4.723 4.350 -0.000 0.000 0.265 153 E C -0.243 176.367 176.600 0.016 0.000 1.064 153 E CA -0.459 55.947 56.400 0.010 0.000 0.886 153 E CB 0.666 30.375 29.700 0.015 0.000 1.036 153 E HN 0.562 nan 8.360 nan 0.000 0.413 154 R N 1.426 121.959 120.500 0.055 0.000 2.651 154 R HA 0.142 4.482 4.340 -0.000 0.000 0.278 154 R C -0.441 175.904 176.300 0.075 0.000 1.010 154 R CA -0.158 55.969 56.100 0.044 0.000 0.896 154 R CB 1.078 31.388 30.300 0.016 0.000 1.211 154 R HN 0.706 nan 8.270 nan 0.000 0.456 155 Q N 1.084 120.911 119.800 0.044 0.000 2.113 155 Q HA 0.251 4.591 4.340 -0.000 0.000 0.225 155 Q C -0.546 175.468 176.000 0.023 0.000 0.786 155 Q CA -0.513 55.322 55.803 0.053 0.000 0.989 155 Q CB 0.971 29.742 28.738 0.056 0.000 1.174 155 Q HN 0.351 nan 8.270 nan 0.000 0.470 156 N N 1.606 120.307 118.700 0.000 0.000 2.419 156 N HA 0.314 5.054 4.740 -0.000 0.000 0.264 156 N C 0.487 175.972 175.510 -0.041 0.000 1.031 156 N CA 0.854 53.897 53.050 -0.012 0.000 0.951 156 N CB 1.486 39.968 38.487 -0.010 0.000 1.101 156 N HN 0.440 nan 8.380 nan 0.000 0.488 157 G N 0.557 109.333 108.800 -0.041 0.000 2.142 157 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.225 157 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.225 157 G C -0.461 174.371 174.900 -0.112 0.000 1.015 157 G CA -0.277 44.780 45.100 -0.072 0.000 0.716 157 G HN 0.433 nan 8.290 nan 0.000 0.508 158 V N 0.829 120.703 119.914 -0.068 0.000 2.513 158 V HA 0.782 4.901 4.120 -0.000 0.000 0.299 158 V C 0.416 176.512 176.094 0.003 0.000 1.035 158 V CA -0.723 61.543 62.300 -0.057 0.000 0.889 158 V CB 1.912 33.752 31.823 0.028 0.000 0.988 158 V HN 0.321 nan 8.190 nan 0.000 0.440 159 L N 4.856 126.082 121.223 0.006 0.000 2.406 159 L HA 0.585 4.925 4.340 -0.000 0.000 0.272 159 L C -0.561 176.331 176.870 0.036 0.000 0.980 159 L CA -0.497 54.361 54.840 0.029 0.000 0.831 159 L CB 2.018 44.082 42.059 0.009 0.000 1.253 159 L HN 0.569 nan 8.230 nan 0.000 0.406 160 N N 1.326 120.050 118.700 0.041 0.000 2.459 160 N HA 0.598 5.338 4.740 -0.000 0.000 0.288 160 N C -0.886 174.600 175.510 -0.039 0.000 1.186 160 N CA -0.448 52.560 53.050 -0.071 0.000 0.917 160 N CB 2.227 40.629 38.487 -0.141 0.000 1.219 160 N HN 0.447 nan 8.380 nan 0.000 0.525 161 S N 0.305 115.886 115.700 -0.199 0.000 2.605 161 S HA 0.325 4.795 4.470 -0.000 0.000 0.279 161 S C -1.888 172.690 174.600 -0.035 0.000 1.166 161 S CA -0.747 57.466 58.200 0.022 0.000 0.975 161 S CB 0.332 63.569 63.200 0.060 0.000 1.111 161 S HN 0.401 nan 8.310 nan 0.000 0.465 162 W N 3.925 125.301 121.300 0.126 0.000 2.469 162 W HA 0.372 5.032 4.660 -0.000 0.000 0.320 162 W C 0.790 177.380 176.519 0.119 0.000 1.086 162 W CA -0.581 56.851 57.345 0.146 0.000 1.211 162 W CB 1.845 31.387 29.460 0.136 0.000 1.298 162 W HN 0.762 nan 8.180 nan 0.000 0.525 163 T N -0.903 113.832 114.554 0.303 0.000 2.874 163 T HA 0.160 4.510 4.350 -0.000 0.000 0.281 163 T C 0.077 174.891 174.700 0.190 0.000 0.994 163 T CA -0.756 61.452 62.100 0.179 0.000 1.015 163 T CB 1.571 70.487 68.868 0.079 0.000 1.028 163 T HN 0.196 nan 8.240 nan 0.000 0.523 164 D N 0.940 121.399 120.400 0.098 0.000 2.382 164 D HA 0.061 4.701 4.640 -0.000 0.000 0.240 164 D C 0.518 176.773 176.300 -0.075 0.000 1.146 164 D CA 0.008 54.043 54.000 0.058 0.000 0.897 164 D CB 0.703 41.517 40.800 0.023 0.000 1.197 164 D HN 0.660 nan 8.370 nan 0.000 0.432 165 Q N 1.030 120.688 119.800 -0.236 0.000 2.354 165 Q HA -0.108 4.232 4.340 -0.000 0.000 0.310 165 Q C -0.174 175.633 176.000 -0.322 0.000 1.104 165 Q CA 0.424 55.843 55.803 -0.639 0.000 0.968 165 Q CB 0.577 28.939 28.738 -0.626 0.000 1.251 165 Q HN 0.338 nan 8.270 nan 0.000 0.411 166 D N 1.479 121.690 120.400 -0.315 0.000 2.348 166 D HA 0.013 4.653 4.640 -0.000 0.000 0.253 166 D C -0.133 176.096 176.300 -0.117 0.000 1.161 166 D CA 0.119 54.021 54.000 -0.163 0.000 0.876 166 D CB 1.080 41.801 40.800 -0.132 0.000 1.160 166 D HN 0.569 nan 8.370 nan 0.000 0.459 167 S N 2.819 118.474 115.700 -0.074 0.000 2.603 167 S HA -0.056 4.414 4.470 -0.000 0.000 0.229 167 S C 1.386 175.967 174.600 -0.032 0.000 0.972 167 S CA 0.586 58.760 58.200 -0.043 0.000 0.935 167 S CB 0.314 63.498 63.200 -0.026 0.000 0.769 167 S HN 0.499 nan 8.310 nan 0.000 0.536 168 K N 1.174 121.550 120.400 -0.040 0.000 2.225 168 K HA 0.070 4.390 4.320 -0.000 0.000 0.204 168 K C 0.774 177.356 176.600 -0.031 0.000 1.047 168 K CA 1.006 57.276 56.287 -0.029 0.000 0.970 168 K CB -0.027 32.457 32.500 -0.026 0.000 0.939 168 K HN 0.257 nan 8.250 nan 0.000 0.472 169 D N -0.375 120.000 120.400 -0.040 0.000 2.503 169 D HA 0.092 4.732 4.640 -0.000 0.000 0.218 169 D C -0.232 176.037 176.300 -0.052 0.000 1.183 169 D CA -0.104 53.874 54.000 -0.038 0.000 0.827 169 D CB 0.590 41.378 40.800 -0.020 0.000 1.034 169 D HN -0.029 nan 8.370 nan 0.000 0.510 170 S N -0.765 114.891 115.700 -0.073 0.000 3.358 170 S HA -0.209 4.261 4.470 -0.000 0.000 0.309 170 S C 0.748 175.312 174.600 -0.060 0.000 1.247 170 S CA 1.262 59.408 58.200 -0.089 0.000 0.961 170 S CB -2.739 60.423 63.200 -0.063 0.000 1.074 170 S HN 0.832 nan 8.310 nan 0.000 0.625 171 T N -1.284 113.232 114.554 -0.062 0.000 2.862 171 T HA 0.707 5.057 4.350 -0.000 0.000 0.276 171 T C -0.154 174.390 174.700 -0.259 0.000 0.974 171 T CA -0.542 61.571 62.100 0.021 0.000 0.966 171 T CB 0.760 69.652 68.868 0.040 0.000 1.072 171 T HN 0.175 nan 8.240 nan 0.000 0.538 172 Y N -0.953 119.141 120.300 -0.344 0.000 2.587 172 Y HA 0.676 5.226 4.550 -0.000 0.000 0.337 172 Y C 0.564 175.988 175.900 -0.794 0.000 1.065 172 Y CA -0.908 56.880 58.100 -0.519 0.000 1.126 172 Y CB 2.484 40.581 38.460 -0.606 0.000 1.279 172 Y HN 0.757 nan 8.280 nan 0.000 0.489 173 S N 1.711 117.286 115.700 -0.209 0.000 2.599 173 S HA 0.740 5.210 4.470 -0.000 0.000 0.287 173 S C -1.318 173.429 174.600 0.245 0.000 1.105 173 S CA -0.841 57.388 58.200 0.049 0.000 0.899 173 S CB 1.893 65.123 63.200 0.049 0.000 1.100 173 S HN 0.632 nan 8.310 nan 0.000 0.482 174 M N 1.598 121.398 119.600 0.334 0.000 2.569 174 M HA 0.572 5.052 4.480 -0.000 0.000 0.279 174 M C -1.681 174.653 176.300 0.056 0.000 1.253 174 M CA -0.343 54.966 55.300 0.015 0.000 0.867 174 M CB 2.221 34.675 32.600 -0.245 0.000 1.727 174 M HN 0.628 nan 8.290 nan 0.000 0.467 175 S N 1.283 116.961 115.700 -0.037 0.000 2.557 175 S HA 0.714 5.184 4.470 -0.000 0.000 0.291 175 S C -1.621 172.962 174.600 -0.027 0.000 1.116 175 S CA -0.435 57.830 58.200 0.108 0.000 0.992 175 S CB 1.843 65.186 63.200 0.238 0.000 1.028 175 S HN 0.692 nan 8.310 nan 0.000 0.484 176 S N 2.783 118.503 115.700 0.033 0.000 2.538 176 S HA 0.769 5.239 4.470 -0.000 0.000 0.288 176 S C -1.194 173.553 174.600 0.245 0.000 1.108 176 S CA -0.329 57.955 58.200 0.139 0.000 0.971 176 S CB 1.484 64.820 63.200 0.225 0.000 1.041 176 S HN 0.714 nan 8.310 nan 0.000 0.483 177 T N 4.589 119.214 114.554 0.119 0.000 2.841 177 T HA 0.485 4.835 4.350 -0.000 0.000 0.285 177 T C -1.303 173.230 174.700 -0.278 0.000 0.991 177 T CA -0.444 61.624 62.100 -0.053 0.000 0.966 177 T CB 1.226 70.047 68.868 -0.078 0.000 0.962 177 T HN 0.531 nan 8.240 nan 0.000 0.438 178 L N 3.769 124.616 121.223 -0.627 0.000 2.280 178 L HA 0.648 4.988 4.340 -0.000 0.000 0.287 178 L C -0.415 176.202 176.870 -0.422 0.000 1.023 178 L CA 0.102 54.494 54.840 -0.747 0.000 0.819 178 L CB 0.967 42.162 42.059 -1.440 0.000 1.212 178 L HN 0.588 nan 8.230 nan 0.000 0.420 179 T N 6.617 121.011 114.554 -0.266 0.000 2.794 179 T HA 0.740 5.090 4.350 -0.000 0.000 0.280 179 T C -0.210 174.416 174.700 -0.124 0.000 0.987 179 T CA -0.303 61.689 62.100 -0.180 0.000 0.993 179 T CB 0.971 69.762 68.868 -0.129 0.000 0.939 179 T HN 0.523 nan 8.240 nan 0.000 0.449 180 L N 1.478 122.648 121.223 -0.089 0.000 2.322 180 L HA 0.700 5.040 4.340 -0.000 0.000 0.252 180 L C 0.629 177.496 176.870 -0.005 0.000 1.055 180 L CA -1.427 53.402 54.840 -0.018 0.000 0.849 180 L CB 1.898 43.991 42.059 0.056 0.000 1.446 180 L HN 0.628 nan 8.230 nan 0.000 0.416 181 T N -3.443 111.131 114.554 0.034 0.000 2.899 181 T HA 0.208 4.558 4.350 -0.000 0.000 0.284 181 T C 0.773 175.524 174.700 0.084 0.000 1.004 181 T CA -0.600 61.522 62.100 0.035 0.000 1.043 181 T CB 1.696 70.586 68.868 0.038 0.000 1.013 181 T HN 0.734 nan 8.240 nan 0.000 0.518 182 K N 0.582 121.023 120.400 0.069 0.000 2.044 182 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 182 K C 1.359 178.060 176.600 0.169 0.000 1.049 182 K CA 2.178 58.539 56.287 0.124 0.000 0.927 182 K CB -0.394 32.151 32.500 0.074 0.000 0.713 182 K HN 0.645 nan 8.250 nan 0.000 0.443 183 D N 0.416 120.881 120.400 0.108 0.000 2.117 183 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 183 D C 1.905 178.275 176.300 0.115 0.000 0.987 183 D CA 1.319 55.374 54.000 0.092 0.000 0.829 183 D CB -0.162 40.673 40.800 0.058 0.000 0.961 183 D HN 0.387 nan 8.370 nan 0.000 0.460 184 E N -0.115 120.171 120.200 0.143 0.000 2.072 184 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 184 E C 2.052 178.829 176.600 0.294 0.000 0.985 184 E CA 0.750 57.267 56.400 0.195 0.000 0.801 184 E CB -0.547 29.250 29.700 0.162 0.000 0.750 184 E HN 0.359 nan 8.360 nan 0.000 0.452 185 Y N 1.483 121.879 120.300 0.159 0.000 2.207 185 Y HA -0.118 4.432 4.550 -0.000 0.000 0.287 185 Y C 1.448 177.493 175.900 0.242 0.000 1.156 185 Y CA 2.170 60.389 58.100 0.199 0.000 1.182 185 Y CB -0.014 38.475 38.460 0.048 0.000 0.979 185 Y HN 0.135 nan 8.280 nan 0.000 0.521 186 E N -0.479 119.751 120.200 0.050 0.000 2.502 186 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 186 E C 1.782 178.352 176.600 -0.050 0.000 1.062 186 E CA -0.055 56.314 56.400 -0.051 0.000 0.867 186 E CB 0.053 29.777 29.700 0.040 0.000 0.888 186 E HN 0.444 nan 8.360 nan 0.000 0.510 187 R N 0.169 120.653 120.500 -0.027 0.000 2.300 187 R HA 0.091 4.431 4.340 -0.000 0.000 0.199 187 R C 0.515 176.549 176.300 -0.444 0.000 0.920 187 R CA 0.399 56.391 56.100 -0.180 0.000 1.046 187 R CB 0.371 30.573 30.300 -0.164 0.000 0.984 187 R HN 0.201 nan 8.270 nan 0.000 0.493 188 H N -1.607 117.421 119.070 -0.069 0.000 2.869 188 H HA 0.335 4.891 4.556 -0.000 0.000 0.342 188 H C 0.283 175.524 175.328 -0.146 0.000 1.250 188 H CA -0.734 55.233 56.048 -0.135 0.000 1.217 188 H CB 1.778 31.411 29.762 -0.215 0.000 1.917 188 H HN -0.081 nan 8.280 nan 0.000 0.586 189 N N -0.669 117.974 118.700 -0.095 0.000 2.324 189 N HA -0.026 4.714 4.740 -0.000 0.000 0.235 189 N C -0.036 175.384 175.510 -0.150 0.000 1.162 189 N CA 0.193 53.195 53.050 -0.080 0.000 0.834 189 N CB 1.317 39.766 38.487 -0.063 0.000 1.354 189 N HN 0.221 nan 8.380 nan 0.000 0.471 190 S N 0.155 115.656 115.700 -0.332 0.000 2.472 190 S HA 0.578 5.048 4.470 -0.000 0.000 0.303 190 S C -1.644 172.548 174.600 -0.679 0.000 1.099 190 S CA -0.372 57.619 58.200 -0.349 0.000 1.077 190 S CB 0.448 63.519 63.200 -0.215 0.000 1.031 190 S HN 0.092 nan 8.310 nan 0.000 0.487 191 Y N 2.100 122.135 120.300 -0.442 0.000 2.338 191 Y HA 0.453 5.003 4.550 -0.000 0.000 0.333 191 Y C 0.422 176.182 175.900 -0.233 0.000 0.968 191 Y CA -0.555 57.321 58.100 -0.374 0.000 1.123 191 Y CB 2.356 40.378 38.460 -0.728 0.000 1.165 191 Y HN 0.507 nan 8.280 nan 0.000 0.452 192 T N 2.478 117.071 114.554 0.065 0.000 2.893 192 T HA 0.405 4.755 4.350 -0.000 0.000 0.291 192 T C -1.432 173.175 174.700 -0.155 0.000 1.028 192 T CA -0.573 61.513 62.100 -0.024 0.000 0.995 192 T CB 1.505 70.329 68.868 -0.074 0.000 1.051 192 T HN 0.697 nan 8.240 nan 0.000 0.470 193 c N 3.006 121.388 118.600 -0.364 0.000 2.369 193 c HA 0.637 5.207 4.570 -0.000 0.000 0.322 193 c C -0.570 173.274 174.090 -0.412 0.000 1.258 193 c CA -0.394 55.490 56.329 -0.742 0.000 1.487 193 c CB -0.252 41.758 42.510 -0.833 0.000 2.165 193 c HN 0.941 nan 8.230 nan 0.000 0.483 194 E N 3.682 123.656 120.200 -0.376 0.000 2.185 194 E HA 0.568 4.918 4.350 -0.000 0.000 0.261 194 E C -0.743 175.731 176.600 -0.210 0.000 0.879 194 E CA -0.203 56.061 56.400 -0.226 0.000 0.756 194 E CB 1.858 31.467 29.700 -0.152 0.000 1.152 194 E HN 0.842 nan 8.360 nan 0.000 0.416 195 A N 2.878 125.589 122.820 -0.182 0.000 2.276 195 A HA 0.518 4.838 4.320 -0.000 0.000 0.316 195 A C -0.266 177.254 177.584 -0.107 0.000 1.229 195 A CA -0.449 51.483 52.037 -0.177 0.000 0.851 195 A CB 0.894 19.763 19.000 -0.220 0.000 1.165 195 A HN 0.456 nan 8.150 nan 0.000 0.513 196 T N 3.046 117.554 114.554 -0.076 0.000 2.791 196 T HA 0.464 4.814 4.350 -0.000 0.000 0.288 196 T C -0.632 174.103 174.700 0.058 0.000 0.999 196 T CA -0.060 62.033 62.100 -0.011 0.000 0.952 196 T CB 0.233 69.096 68.868 -0.010 0.000 0.938 196 T HN 0.726 nan 8.240 nan 0.000 0.444 197 H N 2.053 121.090 119.070 -0.056 0.000 2.768 197 H HA 0.260 4.815 4.556 -0.000 0.000 0.371 197 H C 1.010 176.340 175.328 0.003 0.000 1.151 197 H CA -0.951 55.078 56.048 -0.031 0.000 1.165 197 H CB 1.647 31.388 29.762 -0.036 0.000 1.722 197 H HN 0.649 nan 8.280 nan 0.000 0.543 198 K N 1.014 121.242 120.400 -0.287 0.000 2.520 198 K HA -0.115 4.205 4.320 -0.000 0.000 0.197 198 K C 0.930 177.427 176.600 -0.171 0.000 1.044 198 K CA 1.957 58.113 56.287 -0.219 0.000 0.938 198 K CB -0.167 32.193 32.500 -0.233 0.000 0.767 198 K HN 0.489 nan 8.250 nan 0.000 0.481 199 T N -2.639 111.811 114.554 -0.173 0.000 3.118 199 T HA 0.036 4.386 4.350 -0.000 0.000 0.260 199 T C 0.552 175.267 174.700 0.024 0.000 1.139 199 T CA 0.059 62.151 62.100 -0.014 0.000 1.085 199 T CB 0.141 69.085 68.868 0.127 0.000 0.934 199 T HN 0.192 nan 8.240 nan 0.000 0.518 200 S N -0.067 115.643 115.700 0.016 0.000 2.558 200 S HA 0.406 4.876 4.470 -0.000 0.000 0.277 200 S C 0.762 175.367 174.600 0.008 0.000 1.143 200 S CA -0.069 58.142 58.200 0.017 0.000 0.865 200 S CB 1.283 64.500 63.200 0.028 0.000 1.102 200 S HN 0.353 nan 8.310 nan 0.000 0.454 201 T N 0.295 114.851 114.554 0.003 0.000 3.067 201 T HA 0.200 4.550 4.350 -0.000 0.000 0.261 201 T C 0.554 175.253 174.700 -0.001 0.000 1.110 201 T CA 0.324 62.423 62.100 -0.001 0.000 1.113 201 T CB -0.178 68.688 68.868 -0.002 0.000 0.917 201 T HN 0.384 nan 8.240 nan 0.000 0.499 202 S N 3.765 119.465 115.700 0.001 0.000 2.430 202 S HA 0.447 4.917 4.470 -0.000 0.000 0.289 202 S C -2.619 171.977 174.600 -0.005 0.000 1.143 202 S CA -1.068 57.130 58.200 -0.003 0.000 1.067 202 S CB 0.907 64.106 63.200 -0.001 0.000 0.964 202 S HN 0.289 nan 8.310 nan 0.000 0.485 203 P HA 0.145 nan 4.420 nan 0.000 0.271 203 P C -0.362 176.916 177.300 -0.037 0.000 1.226 203 P CA -0.347 62.736 63.100 -0.029 0.000 0.765 203 P CB 0.251 31.927 31.700 -0.040 0.000 0.835 204 I N 4.178 124.722 120.570 -0.042 0.000 2.587 204 I HA 0.021 4.191 4.170 -0.000 0.000 0.284 204 I C 0.288 176.361 176.117 -0.072 0.000 1.134 204 I CA 0.249 61.521 61.300 -0.046 0.000 1.410 204 I CB 0.041 38.012 38.000 -0.048 0.000 1.392 204 I HN 0.068 nan 8.210 nan 0.000 0.545 205 V N 8.068 127.946 119.914 -0.060 0.000 2.417 205 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 205 V C 0.206 176.261 176.094 -0.064 0.000 1.024 205 V CA -0.767 61.489 62.300 -0.073 0.000 0.861 205 V CB 1.947 33.735 31.823 -0.058 0.000 0.985 205 V HN 0.568 nan 8.190 nan 0.000 0.436 206 K N 3.057 123.407 120.400 -0.083 0.000 2.427 206 K HA 0.823 5.143 4.320 -0.000 0.000 0.252 206 K C -0.615 175.968 176.600 -0.029 0.000 0.931 206 K CA -0.301 55.954 56.287 -0.053 0.000 0.793 206 K CB 2.385 34.846 32.500 -0.064 0.000 1.211 206 K HN 0.955 nan 8.250 nan 0.000 0.426 207 S N 0.871 116.589 115.700 0.030 0.000 2.661 207 S HA 0.803 5.273 4.470 -0.000 0.000 0.268 207 S C -1.101 173.613 174.600 0.189 0.000 1.162 207 S CA -0.994 57.247 58.200 0.068 0.000 0.817 207 S CB 1.291 64.472 63.200 -0.032 0.000 1.141 207 S HN 0.492 nan 8.310 nan 0.000 0.477 208 F N -0.714 119.296 119.950 0.099 0.000 2.686 208 F HA 0.726 5.253 4.527 -0.000 0.000 0.311 208 F C -1.279 174.607 175.800 0.143 0.000 1.128 208 F CA -0.892 57.165 58.000 0.094 0.000 0.946 208 F CB 1.276 40.328 39.000 0.086 0.000 1.336 208 F HN 0.715 nan 8.300 nan 0.000 0.457 209 N N 1.613 120.489 118.700 0.294 0.000 2.362 209 N HA 0.353 5.093 4.740 -0.000 0.000 0.298 209 N C 0.487 176.209 175.510 0.354 0.000 1.048 209 N CA -0.486 52.672 53.050 0.179 0.000 0.858 209 N CB 2.315 40.863 38.487 0.101 0.000 1.218 209 N HN 0.883 nan 8.380 nan 0.000 0.488 210 R N 2.265 122.942 120.500 0.296 0.000 2.117 210 R HA -0.105 4.235 4.340 -0.000 0.000 0.243 210 R C 0.402 176.817 176.300 0.191 0.000 1.143 210 R CA 1.763 58.039 56.100 0.294 0.000 0.968 210 R CB -0.005 30.365 30.300 0.117 0.000 0.863 210 R HN 0.634 nan 8.270 nan 0.000 0.444 211 N N 0.310 119.087 118.700 0.128 0.000 2.279 211 N HA 0.038 4.778 4.740 -0.000 0.000 0.226 211 N C -0.766 174.793 175.510 0.083 0.000 1.126 211 N CA -0.257 52.845 53.050 0.087 0.000 0.846 211 N CB 0.573 39.091 38.487 0.051 0.000 1.050 211 N HN 0.193 nan 8.380 nan 0.000 0.502 212 E N 0.339 120.607 120.200 0.112 0.000 2.447 212 E HA 0.096 4.446 4.350 -0.000 0.000 0.259 212 E C -0.458 176.180 176.600 0.064 0.000 1.196 212 E CA 0.177 56.632 56.400 0.091 0.000 0.995 212 E CB 0.803 30.573 29.700 0.116 0.000 0.974 212 E HN 0.147 nan 8.360 nan 0.000 0.465 213 C N 0.000 119.329 119.300 0.048 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.039 59.018 0.034 0.000 1.963 213 C CB 0.000 27.757 27.740 0.029 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568