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 1q9q_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 0.000 176.308 176.300 0.013 0.000 2.045 1 D CA 0.000 54.011 54.000 0.018 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 I N 1.069 121.648 120.570 0.015 0.000 2.328 2 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 2 I C -0.123 175.997 176.117 0.005 0.000 1.012 2 I CA -1.050 60.252 61.300 0.004 0.000 1.195 2 I CB 1.629 39.628 38.000 -0.001 0.000 1.350 2 I HN 0.117 nan 8.210 nan 0.000 0.464 3 V N 7.171 127.091 119.914 0.009 0.000 2.465 3 V HA 0.379 4.499 4.120 -0.000 0.000 0.279 3 V C 0.360 176.466 176.094 0.021 0.000 1.045 3 V CA -0.387 61.924 62.300 0.019 0.000 0.938 3 V CB 1.437 33.273 31.823 0.023 0.000 0.986 3 V HN 0.583 nan 8.190 nan 0.000 0.467 4 M N 4.625 124.242 119.600 0.028 0.000 2.294 4 M HA 0.516 4.996 4.480 -0.000 0.000 0.335 4 M C -0.193 176.141 176.300 0.057 0.000 1.079 4 M CA -0.240 55.078 55.300 0.030 0.000 0.982 4 M CB 1.581 34.185 32.600 0.008 0.000 1.651 4 M HN 0.763 nan 8.290 nan 0.000 0.437 5 S N 3.264 119.003 115.700 0.064 0.000 2.536 5 S HA 0.783 5.253 4.470 -0.000 0.000 0.287 5 S C -0.902 173.755 174.600 0.094 0.000 1.101 5 S CA -0.878 57.368 58.200 0.077 0.000 0.950 5 S CB 2.636 65.875 63.200 0.066 0.000 1.056 5 S HN 0.690 nan 8.310 nan 0.000 0.481 6 Q N 0.830 120.694 119.800 0.106 0.000 2.387 6 Q HA 0.768 5.108 4.340 -0.000 0.000 0.273 6 Q C -1.171 174.901 176.000 0.120 0.000 1.089 6 Q CA -0.821 55.064 55.803 0.136 0.000 0.824 6 Q CB 2.285 31.117 28.738 0.157 0.000 1.367 6 Q HN 0.769 nan 8.270 nan 0.000 0.443 7 S N 1.279 117.060 115.700 0.135 0.000 2.540 7 S HA 0.643 5.113 4.470 -0.000 0.000 0.275 7 S C -2.711 171.951 174.600 0.103 0.000 1.123 7 S CA -1.389 56.871 58.200 0.101 0.000 0.907 7 S CB 1.532 64.782 63.200 0.083 0.000 1.081 7 S HN 0.369 nan 8.310 nan 0.000 0.476 8 P HA 0.381 nan 4.420 nan 0.000 0.282 8 P C 0.259 177.598 177.300 0.064 0.000 1.287 8 P CA -0.451 62.685 63.100 0.060 0.000 0.792 8 P CB 0.764 32.491 31.700 0.044 0.000 1.163 9 S N -0.897 114.835 115.700 0.053 0.000 2.387 9 S HA 0.006 4.476 4.470 -0.000 0.000 0.226 9 S C 1.024 175.652 174.600 0.047 0.000 1.026 9 S CA 1.109 59.338 58.200 0.049 0.000 0.972 9 S CB -0.377 62.847 63.200 0.040 0.000 0.814 9 S HN 0.783 nan 8.310 nan 0.000 0.477 10 S N -0.030 115.698 115.700 0.047 0.000 2.565 10 S HA 0.746 5.216 4.470 -0.000 0.000 0.269 10 S C -1.163 173.467 174.600 0.049 0.000 1.153 10 S CA -1.171 57.060 58.200 0.052 0.000 0.835 10 S CB 1.682 64.910 63.200 0.047 0.000 1.122 10 S HN 0.513 nan 8.310 nan 0.000 0.462 11 L N -1.823 119.434 121.223 0.057 0.000 2.869 11 L HA 1.015 5.354 4.340 -0.000 0.000 0.265 11 L C -1.477 175.431 176.870 0.064 0.000 1.011 11 L CA -1.245 53.624 54.840 0.050 0.000 0.913 11 L CB 1.097 43.175 42.059 0.033 0.000 1.490 11 L HN 1.199 nan 8.230 nan 0.000 0.410 12 A N 1.328 124.187 122.820 0.065 0.000 2.386 12 A HA 0.921 5.241 4.320 -0.000 0.000 0.311 12 A C -0.724 176.891 177.584 0.051 0.000 1.068 12 A CA -0.206 51.880 52.037 0.082 0.000 0.743 12 A CB 1.900 20.979 19.000 0.131 0.000 1.258 12 A HN 1.687 nan 8.150 nan 0.000 0.429 13 V N -0.492 119.442 119.914 0.033 0.000 2.925 13 V HA 0.800 4.920 4.120 -0.000 0.000 0.311 13 V C -0.089 175.998 176.094 -0.012 0.000 1.104 13 V CA -0.666 61.636 62.300 0.003 0.000 0.954 13 V CB 1.425 33.235 31.823 -0.022 0.000 1.022 13 V HN 0.782 nan 8.190 nan 0.000 0.427 14 S N 2.177 117.863 115.700 -0.023 0.000 2.584 14 S HA 0.699 5.169 4.470 -0.000 0.000 0.273 14 S C 0.656 175.226 174.600 -0.050 0.000 1.311 14 S CA 0.102 58.276 58.200 -0.042 0.000 1.034 14 S CB 1.328 64.505 63.200 -0.038 0.000 0.939 14 S HN 1.669 nan 8.310 nan 0.000 0.513 15 A N 1.469 124.254 122.820 -0.059 0.000 2.565 15 A HA 0.463 4.783 4.320 -0.000 0.000 0.237 15 A C 1.541 179.093 177.584 -0.054 0.000 1.053 15 A CA 0.425 52.429 52.037 -0.056 0.000 0.755 15 A CB -1.028 17.938 19.000 -0.056 0.000 0.980 15 A HN 1.782 nan 8.150 nan 0.000 0.506 16 G N 1.402 110.166 108.800 -0.060 0.000 2.241 16 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 16 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 16 G C 0.124 174.986 174.900 -0.064 0.000 0.998 16 G CA 0.527 45.591 45.100 -0.059 0.000 0.621 16 G HN 0.880 nan 8.290 nan 0.000 0.519 17 E N 0.192 120.354 120.200 -0.065 0.000 2.292 17 E HA 0.543 4.892 4.350 -0.000 0.000 0.258 17 E C 0.069 176.617 176.600 -0.087 0.000 1.115 17 E CA -0.747 55.614 56.400 -0.065 0.000 0.929 17 E CB 1.091 30.761 29.700 -0.051 0.000 1.161 17 E HN 0.220 nan 8.360 nan 0.000 0.453 18 K N 0.704 121.053 120.400 -0.085 0.000 2.143 18 K HA 0.364 4.684 4.320 -0.000 0.000 0.272 18 K C -1.310 175.225 176.600 -0.108 0.000 1.001 18 K CA -0.420 55.803 56.287 -0.107 0.000 0.915 18 K CB 1.080 33.526 32.500 -0.091 0.000 1.047 18 K HN 0.174 nan 8.250 nan 0.000 0.458 19 V N 2.743 122.570 119.914 -0.146 0.000 2.540 19 V HA 0.337 4.457 4.120 -0.000 0.000 0.302 19 V C -0.762 175.234 176.094 -0.164 0.000 1.035 19 V CA -0.708 61.503 62.300 -0.148 0.000 0.873 19 V CB 2.058 33.766 31.823 -0.191 0.000 0.992 19 V HN 0.875 nan 8.190 nan 0.000 0.428 20 T N 6.138 120.618 114.554 -0.124 0.000 2.812 20 T HA 0.645 4.995 4.350 -0.000 0.000 0.282 20 T C -0.545 174.101 174.700 -0.089 0.000 0.990 20 T CA -0.285 61.747 62.100 -0.113 0.000 0.960 20 T CB 1.333 70.160 68.868 -0.068 0.000 0.948 20 T HN 0.565 nan 8.240 nan 0.000 0.438 21 M N 2.244 121.778 119.600 -0.110 0.000 2.464 21 M HA 0.586 5.066 4.480 -0.000 0.000 0.308 21 M C -0.953 175.411 176.300 0.107 0.000 1.127 21 M CA -0.437 54.850 55.300 -0.023 0.000 0.913 21 M CB 1.905 34.437 32.600 -0.114 0.000 1.689 21 M HN 0.548 nan 8.290 nan 0.000 0.445 22 S N 1.552 117.387 115.700 0.224 0.000 2.568 22 S HA 0.716 5.186 4.470 -0.000 0.000 0.302 22 S C -1.624 173.210 174.600 0.390 0.000 1.082 22 S CA -0.769 57.609 58.200 0.298 0.000 1.009 22 S CB 1.882 65.182 63.200 0.166 0.000 1.069 22 S HN 0.831 nan 8.310 nan 0.000 0.500 23 c N 2.951 121.785 118.600 0.390 0.000 2.551 23 c HA 0.725 5.295 4.570 -0.000 0.000 0.332 23 c C -0.929 173.313 174.090 0.254 0.000 1.139 23 c CA -0.661 55.818 56.329 0.250 0.000 1.328 23 c CB 0.305 42.839 42.510 0.039 0.000 1.903 23 c HN 1.023 nan 8.230 nan 0.000 0.459 24 K N 3.976 124.476 120.400 0.167 0.000 2.270 24 K HA 0.752 5.072 4.320 -0.000 0.000 0.255 24 K C -0.320 176.352 176.600 0.121 0.000 0.936 24 K CA -0.055 56.320 56.287 0.147 0.000 0.809 24 K CB 1.653 34.206 32.500 0.089 0.000 1.131 24 K HN 0.884 nan 8.250 nan 0.000 0.427 25 S N 1.199 116.981 115.700 0.137 0.000 2.537 25 S HA 0.149 4.619 4.470 -0.000 0.000 0.301 25 S C 0.823 175.445 174.600 0.037 0.000 1.092 25 S CA -0.578 57.668 58.200 0.077 0.000 1.048 25 S CB 1.618 64.873 63.200 0.092 0.000 1.053 25 S HN 0.690 nan 8.310 nan 0.000 0.501 26 S N 0.527 116.234 115.700 0.011 0.000 2.474 26 S HA -0.024 4.446 4.470 -0.000 0.000 0.235 26 S C 0.561 175.148 174.600 -0.023 0.000 0.997 26 S CA 0.381 58.581 58.200 -0.001 0.000 0.949 26 S CB -0.782 62.418 63.200 0.001 0.000 0.766 26 S HN 0.969 nan 8.310 nan 0.000 0.517 27 Q N 0.055 119.825 119.800 -0.050 0.000 2.456 27 Q HA 0.614 4.954 4.340 -0.000 0.000 0.284 27 Q C -0.861 175.052 176.000 -0.144 0.000 1.061 27 Q CA -0.871 54.873 55.803 -0.097 0.000 0.799 27 Q CB 1.289 29.952 28.738 -0.125 0.000 1.445 27 Q HN 0.006 nan 8.270 nan 0.000 0.411 28 S N 1.294 116.894 115.700 -0.166 0.000 2.552 28 S HA 0.181 4.651 4.470 -0.000 0.000 0.289 28 S C 0.158 174.533 174.600 -0.374 0.000 1.304 28 S CA -0.095 58.007 58.200 -0.163 0.000 1.063 28 S CB -0.080 63.045 63.200 -0.125 0.000 0.848 28 S HN 0.518 nan 8.310 nan 0.000 0.499 29 L N 3.490 124.626 121.223 -0.144 0.000 2.719 29 L HA 0.478 4.818 4.340 -0.000 0.000 0.182 29 L C 0.719 177.615 176.870 0.045 0.000 1.940 29 L CA -1.315 53.421 54.840 -0.173 0.000 2.839 29 L CB -0.356 41.721 42.059 0.031 0.000 2.949 29 L HN 0.609 nan 8.230 nan 0.000 0.669 30 K N 1.019 121.438 120.400 0.030 0.000 2.463 30 K HA -0.236 4.084 4.320 -0.000 0.000 0.248 30 K C -0.652 176.118 176.600 0.282 0.000 1.085 30 K CA 0.735 57.060 56.287 0.063 0.000 1.110 30 K CB -0.398 31.955 32.500 -0.245 0.000 0.702 30 K HN 0.385 nan 8.250 nan 0.000 0.420 31 N N 1.501 120.424 118.700 0.372 0.000 2.419 31 N HA 0.101 4.841 4.740 -0.000 0.000 0.264 31 N C -0.917 174.977 175.510 0.640 0.000 1.031 31 N CA -0.289 53.021 53.050 0.433 0.000 0.951 31 N CB 0.505 39.288 38.487 0.493 0.000 1.101 31 N HN 0.361 nan 8.380 nan 0.000 0.488 32 Y N 2.911 123.384 120.300 0.289 0.000 2.667 32 Y HA 0.224 4.774 4.550 -0.000 0.000 0.340 32 Y C -0.280 175.599 175.900 -0.034 0.000 1.303 32 Y CA -0.740 57.494 58.100 0.222 0.000 1.769 32 Y CB 0.136 38.734 38.460 0.230 0.000 1.804 32 Y HN 0.339 nan 8.280 nan 0.000 0.451 33 L N 2.130 123.356 121.223 0.005 0.000 2.438 33 L HA 0.846 5.186 4.340 -0.000 0.000 0.270 33 L C -1.078 175.659 176.870 -0.222 0.000 0.972 33 L CA -0.346 54.298 54.840 -0.326 0.000 0.831 33 L CB 1.419 42.907 42.059 -0.951 0.000 1.273 33 L HN 0.279 nan 8.230 nan 0.000 0.405 34 A N 3.568 126.236 122.820 -0.253 0.000 2.384 34 A HA 0.851 5.170 4.320 -0.000 0.000 0.312 34 A C -2.083 175.323 177.584 -0.296 0.000 1.113 34 A CA -0.481 51.446 52.037 -0.184 0.000 0.779 34 A CB 0.928 19.840 19.000 -0.147 0.000 1.307 34 A HN 0.719 nan 8.150 nan 0.000 0.436 35 W N -0.060 121.105 121.300 -0.226 0.000 2.702 35 W HA 0.665 5.325 4.660 -0.000 0.000 0.331 35 W C -1.245 175.065 176.519 -0.349 0.000 1.049 35 W CA 0.077 57.372 57.345 -0.084 0.000 1.230 35 W CB 1.545 31.028 29.460 0.038 0.000 1.408 35 W HN 0.601 nan 8.180 nan 0.000 0.492 36 Y N 1.193 121.767 120.300 0.457 0.000 2.485 36 Y HA 0.380 4.929 4.550 -0.000 0.000 0.345 36 Y C -0.069 175.981 175.900 0.250 0.000 0.998 36 Y CA -1.334 56.944 58.100 0.298 0.000 1.059 36 Y CB 2.172 40.796 38.460 0.273 0.000 1.234 36 Y HN 0.287 nan 8.280 nan 0.000 0.461 37 Q N 2.815 122.722 119.800 0.178 0.000 2.322 37 Q HA 0.342 4.681 4.340 -0.000 0.000 0.265 37 Q C -1.463 174.489 176.000 -0.080 0.000 0.985 37 Q CA -0.833 54.871 55.803 -0.165 0.000 0.849 37 Q CB 1.658 30.255 28.738 -0.235 0.000 1.274 37 Q HN 0.802 nan 8.270 nan 0.000 0.449 38 Q N 4.260 123.984 119.800 -0.127 0.000 2.401 38 Q HA 0.307 4.647 4.340 -0.000 0.000 0.260 38 Q C -1.206 174.748 176.000 -0.075 0.000 1.034 38 Q CA -0.458 55.330 55.803 -0.025 0.000 0.737 38 Q CB 1.114 29.917 28.738 0.109 0.000 1.227 38 Q HN 0.505 nan 8.270 nan 0.000 0.488 39 K N 3.458 123.818 120.400 -0.066 0.000 2.219 39 K HA 0.278 4.597 4.320 -0.000 0.000 0.258 39 K C -2.249 174.340 176.600 -0.019 0.000 1.008 39 K CA -1.614 54.646 56.287 -0.046 0.000 0.928 39 K CB 0.310 32.791 32.500 -0.030 0.000 0.983 39 K HN 0.476 nan 8.250 nan 0.000 0.484 40 P HA -0.108 nan 4.420 nan 0.000 0.261 40 P C 0.489 177.789 177.300 0.000 0.000 1.183 40 P CA 0.803 63.906 63.100 0.005 0.000 0.761 40 P CB 0.320 32.027 31.700 0.010 0.000 0.785 41 G N 2.178 110.980 108.800 0.003 0.000 2.189 41 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.267 41 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.267 41 G C 0.084 174.977 174.900 -0.012 0.000 0.975 41 G CA 0.065 45.163 45.100 -0.003 0.000 0.644 41 G HN 0.625 nan 8.290 nan 0.000 0.537 42 Q N -0.244 119.548 119.800 -0.014 0.000 2.333 42 Q HA 0.676 5.016 4.340 -0.000 0.000 0.266 42 Q C -0.054 175.929 176.000 -0.028 0.000 1.053 42 Q CA -0.572 55.219 55.803 -0.020 0.000 0.890 42 Q CB 1.537 30.264 28.738 -0.018 0.000 1.337 42 Q HN 0.226 nan 8.270 nan 0.000 0.474 43 S N 1.423 117.103 115.700 -0.033 0.000 2.617 43 S HA 0.352 4.822 4.470 -0.000 0.000 0.269 43 S C -2.278 172.301 174.600 -0.035 0.000 1.292 43 S CA -0.985 57.185 58.200 -0.049 0.000 1.010 43 S CB 0.374 63.545 63.200 -0.050 0.000 0.944 43 S HN 0.341 nan 8.310 nan 0.000 0.536 44 P HA 0.197 nan 4.420 nan 0.000 0.269 44 P C -0.734 176.611 177.300 0.077 0.000 1.209 44 P CA -0.184 62.922 63.100 0.010 0.000 0.776 44 P CB 0.405 32.047 31.700 -0.097 0.000 0.876 45 K N 2.584 123.072 120.400 0.147 0.000 2.378 45 K HA 0.401 4.720 4.320 -0.000 0.000 0.252 45 K C -1.046 175.678 176.600 0.207 0.000 0.931 45 K CA -1.023 55.344 56.287 0.134 0.000 0.794 45 K CB 1.090 33.608 32.500 0.030 0.000 1.181 45 K HN 0.251 nan 8.250 nan 0.000 0.425 46 L N 5.550 126.880 121.223 0.179 0.000 2.455 46 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 46 L C -0.053 176.766 176.870 -0.086 0.000 1.174 46 L CA 0.608 55.426 54.840 -0.038 0.000 0.869 46 L CB 0.378 42.434 42.059 -0.006 0.000 1.130 46 L HN 0.872 nan 8.230 nan 0.000 0.474 47 L N 4.973 126.111 121.223 -0.143 0.000 2.519 47 L HA 0.329 4.669 4.340 -0.000 0.000 0.194 47 L C -0.114 176.747 176.870 -0.016 0.000 1.072 47 L CA -0.044 54.736 54.840 -0.101 0.000 0.845 47 L CB 0.196 42.177 42.059 -0.130 0.000 1.138 47 L HN 0.446 nan 8.230 nan 0.000 0.487 48 I N -0.465 120.124 120.570 0.032 0.000 2.686 48 I HA 0.333 4.503 4.170 -0.000 0.000 0.295 48 I C -1.080 175.106 176.117 0.115 0.000 1.114 48 I CA -0.677 60.674 61.300 0.085 0.000 1.038 48 I CB 1.810 39.922 38.000 0.187 0.000 1.238 48 I HN 0.034 nan 8.210 nan 0.000 0.420 49 Y N 1.269 121.571 120.300 0.004 0.000 2.638 49 Y HA 0.593 5.143 4.550 -0.000 0.000 0.339 49 Y C -0.606 175.363 175.900 0.114 0.000 1.084 49 Y CA -1.568 56.486 58.100 -0.077 0.000 1.068 49 Y CB 0.728 39.022 38.460 -0.276 0.000 1.294 49 Y HN 0.567 nan 8.280 nan 0.000 0.480 50 W N 1.484 122.859 121.300 0.124 0.000 5.538 50 W HA -0.273 4.386 4.660 -0.000 0.000 0.377 50 W C 1.213 177.774 176.519 0.069 0.000 1.406 50 W CA 2.621 60.018 57.345 0.086 0.000 0.940 50 W CB -1.810 27.689 29.460 0.064 0.000 2.536 50 W HN 1.630 nan 8.180 nan 0.000 1.504 51 A N -2.117 120.862 122.820 0.266 0.000 3.292 51 A HA -0.418 3.902 4.320 -0.000 0.000 0.241 51 A C 1.630 179.388 177.584 0.290 0.000 0.569 51 A CA 3.945 56.167 52.037 0.308 0.000 1.149 51 A CB -1.953 17.314 19.000 0.445 0.000 1.321 51 A HN 1.467 nan 8.150 nan 0.000 0.679 52 S N -2.680 113.128 115.700 0.180 0.000 2.787 52 S HA 0.415 4.885 4.470 -0.000 0.000 0.255 52 S C 0.243 174.844 174.600 0.001 0.000 1.051 52 S CA 0.894 59.155 58.200 0.103 0.000 1.124 52 S CB 0.121 63.382 63.200 0.102 0.000 1.104 52 S HN 0.844 nan 8.310 nan 0.000 0.623 53 T N 3.632 118.117 114.554 -0.115 0.000 2.729 53 T HA 0.321 4.671 4.350 -0.000 0.000 0.296 53 T C -0.167 174.365 174.700 -0.280 0.000 0.928 53 T CA -0.287 61.649 62.100 -0.274 0.000 1.045 53 T CB 0.648 69.158 68.868 -0.597 0.000 0.902 53 T HN 0.355 nan 8.240 nan 0.000 0.500 54 R N 3.008 123.446 120.500 -0.104 0.000 2.267 54 R HA 0.163 4.503 4.340 -0.000 0.000 0.319 54 R C 0.204 176.517 176.300 0.021 0.000 1.067 54 R CA -0.577 55.511 56.100 -0.021 0.000 0.936 54 R CB 0.457 30.771 30.300 0.025 0.000 1.006 54 R HN 0.491 nan 8.270 nan 0.000 0.452 55 E N 2.447 122.697 120.200 0.083 0.000 2.415 55 E HA 0.002 4.352 4.350 -0.000 0.000 0.262 55 E C -0.776 175.879 176.600 0.090 0.000 1.038 55 E CA 0.352 56.850 56.400 0.163 0.000 0.921 55 E CB 0.855 30.647 29.700 0.154 0.000 0.950 55 E HN 0.527 nan 8.360 nan 0.000 0.438 56 S N 2.405 118.161 115.700 0.093 0.000 2.552 56 S HA 0.361 4.831 4.470 -0.000 0.000 0.289 56 S C 1.082 175.708 174.600 0.043 0.000 1.304 56 S CA 0.680 58.917 58.200 0.061 0.000 1.063 56 S CB 0.337 63.571 63.200 0.056 0.000 0.848 56 S HN 0.851 nan 8.310 nan 0.000 0.499 57 G N 1.753 110.576 108.800 0.039 0.000 2.234 57 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.235 57 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.235 57 G C 0.109 175.028 174.900 0.031 0.000 0.997 57 G CA -0.086 45.033 45.100 0.031 0.000 0.623 57 G HN 0.736 nan 8.290 nan 0.000 0.514 58 V N 3.049 122.981 119.914 0.030 0.000 2.530 58 V HA 0.406 4.526 4.120 -0.000 0.000 0.282 58 V C -1.298 174.864 176.094 0.113 0.000 1.048 58 V CA -1.122 61.191 62.300 0.022 0.000 0.997 58 V CB 1.182 32.989 31.823 -0.026 0.000 0.987 58 V HN 0.151 nan 8.190 nan 0.000 0.477 59 P HA 0.033 nan 4.420 nan 0.000 0.265 59 P C 0.187 177.632 177.300 0.242 0.000 1.187 59 P CA 0.061 63.307 63.100 0.243 0.000 0.766 59 P CB 0.442 32.347 31.700 0.340 0.000 0.820 60 D N 1.911 122.380 120.400 0.115 0.000 2.351 60 D HA -0.136 4.504 4.640 -0.000 0.000 0.216 60 D C 1.716 178.029 176.300 0.022 0.000 0.968 60 D CA 0.846 54.888 54.000 0.068 0.000 0.899 60 D CB -0.219 40.599 40.800 0.030 0.000 0.907 60 D HN 0.515 nan 8.370 nan 0.000 0.514 61 R N -0.172 120.307 120.500 -0.036 0.000 2.280 61 R HA -0.019 4.321 4.340 -0.000 0.000 0.207 61 R C 0.054 176.150 176.300 -0.341 0.000 1.043 61 R CA 0.334 56.306 56.100 -0.214 0.000 1.006 61 R CB -0.452 29.656 30.300 -0.320 0.000 0.885 61 R HN 0.011 nan 8.270 nan 0.000 0.467 62 F N 1.463 121.376 119.950 -0.062 0.000 2.410 62 F HA 0.340 4.867 4.527 -0.000 0.000 0.349 62 F C 0.006 175.746 175.800 -0.101 0.000 1.117 62 F CA -0.315 57.626 58.000 -0.098 0.000 1.104 62 F CB 2.033 40.995 39.000 -0.064 0.000 1.122 62 F HN -0.193 nan 8.300 nan 0.000 0.483 63 T N 2.275 116.827 114.554 -0.003 0.000 2.928 63 T HA 0.559 4.909 4.350 -0.000 0.000 0.296 63 T C -0.013 174.639 174.700 -0.080 0.000 1.000 63 T CA -0.904 61.180 62.100 -0.027 0.000 0.989 63 T CB 1.547 70.390 68.868 -0.042 0.000 1.005 63 T HN 0.791 nan 8.240 nan 0.000 0.442 64 G N 1.732 110.516 108.800 -0.027 0.000 2.367 64 G HA2 0.659 4.619 3.960 -0.000 0.000 0.314 64 G HA3 0.659 4.619 3.960 -0.000 0.000 0.314 64 G C -0.360 174.608 174.900 0.113 0.000 1.130 64 G CA -0.508 44.603 45.100 0.018 0.000 0.864 64 G HN 0.884 nan 8.290 nan 0.000 0.486 65 S N -0.127 115.681 115.700 0.180 0.000 2.705 65 S HA 0.954 5.424 4.470 -0.000 0.000 0.280 65 S C 0.012 174.752 174.600 0.235 0.000 1.174 65 S CA -0.019 58.281 58.200 0.165 0.000 0.823 65 S CB 1.603 64.845 63.200 0.069 0.000 1.162 65 S HN 2.554 nan 8.310 nan 0.000 0.487 66 G N -0.267 108.596 108.800 0.105 0.000 2.541 66 G HA2 0.408 4.368 3.960 -0.000 0.000 0.686 66 G HA3 0.408 4.368 3.960 -0.000 0.000 0.686 66 G C -0.513 174.302 174.900 -0.140 0.000 1.286 66 G CA -0.081 44.973 45.100 -0.078 0.000 0.894 66 G HN 1.943 nan 8.290 nan 0.000 0.575 67 S N -1.316 114.081 115.700 -0.504 0.000 2.578 67 S HA 0.812 5.282 4.470 -0.000 0.000 0.272 67 S C 1.095 175.442 174.600 -0.422 0.000 1.145 67 S CA 1.287 59.321 58.200 -0.277 0.000 0.835 67 S CB 0.943 64.108 63.200 -0.059 0.000 1.104 67 S HN 3.035 nan 8.310 nan 0.000 0.458 68 G N 2.308 111.070 108.800 -0.063 0.000 2.846 68 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.317 68 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.317 68 G C 0.984 175.890 174.900 0.011 0.000 1.210 68 G CA 1.664 46.748 45.100 -0.027 0.000 0.972 68 G HN 2.001 nan 8.290 nan 0.000 0.567 69 T N -1.919 112.569 114.554 -0.111 0.000 3.023 69 T HA 0.430 4.780 4.350 -0.000 0.000 0.253 69 T C 0.178 174.831 174.700 -0.079 0.000 1.038 69 T CA 1.105 63.203 62.100 -0.003 0.000 0.962 69 T CB 0.515 69.372 68.868 -0.018 0.000 1.018 69 T HN 0.534 nan 8.240 nan 0.000 0.521 70 D N 0.632 120.756 120.400 -0.461 0.000 2.757 70 D HA 0.515 5.155 4.640 -0.000 0.000 0.249 70 D C -1.458 174.397 176.300 -0.741 0.000 1.168 70 D CA -0.342 53.444 54.000 -0.357 0.000 0.870 70 D CB 1.920 42.614 40.800 -0.176 0.000 1.411 70 D HN 0.184 nan 8.370 nan 0.000 0.525 71 F N 0.089 120.127 119.950 0.146 0.000 2.603 71 F HA 0.482 5.008 4.527 -0.000 0.000 0.317 71 F C 0.439 176.455 175.800 0.361 0.000 1.066 71 F CA -0.526 57.625 58.000 0.252 0.000 0.941 71 F CB 2.438 41.603 39.000 0.275 0.000 1.291 71 F HN -0.057 nan 8.300 nan 0.000 0.472 72 T N 2.577 117.432 114.554 0.503 0.000 2.912 72 T HA 0.580 4.930 4.350 -0.000 0.000 0.299 72 T C -1.853 172.828 174.700 -0.032 0.000 1.052 72 T CA -0.496 61.758 62.100 0.257 0.000 0.996 72 T CB 1.964 70.885 68.868 0.089 0.000 1.070 72 T HN 0.450 nan 8.240 nan 0.000 0.465 73 L N 2.765 123.696 121.223 -0.487 0.000 2.325 73 L HA 0.728 5.068 4.340 -0.000 0.000 0.281 73 L C -0.642 175.954 176.870 -0.457 0.000 1.004 73 L CA 0.113 54.442 54.840 -0.851 0.000 0.823 73 L CB 1.590 42.636 42.059 -1.689 0.000 1.236 73 L HN 0.653 nan 8.230 nan 0.000 0.415 74 T N 6.250 120.613 114.554 -0.317 0.000 2.807 74 T HA 0.642 4.992 4.350 -0.000 0.000 0.279 74 T C -0.635 173.897 174.700 -0.279 0.000 0.993 74 T CA -0.298 61.655 62.100 -0.245 0.000 0.970 74 T CB 1.190 69.961 68.868 -0.161 0.000 0.950 74 T HN 0.311 nan 8.240 nan 0.000 0.441 75 I N 3.954 124.329 120.570 -0.325 0.000 2.382 75 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 75 I C 0.930 176.850 176.117 -0.328 0.000 1.002 75 I CA -0.984 60.043 61.300 -0.456 0.000 1.135 75 I CB 0.861 38.530 38.000 -0.552 0.000 1.288 75 I HN 0.697 nan 8.210 nan 0.000 0.448 76 T N 0.795 115.168 114.554 -0.301 0.000 2.934 76 T HA 0.428 4.778 4.350 -0.000 0.000 0.283 76 T C 0.574 175.152 174.700 -0.204 0.000 1.005 76 T CA -0.626 61.353 62.100 -0.203 0.000 1.041 76 T CB 1.141 69.918 68.868 -0.150 0.000 1.042 76 T HN 0.530 nan 8.240 nan 0.000 0.505 77 S N -0.380 115.233 115.700 -0.144 0.000 3.477 77 S HA -0.133 4.337 4.470 -0.000 0.000 0.371 77 S C 0.361 174.877 174.600 -0.141 0.000 0.965 77 S CA 0.313 58.441 58.200 -0.120 0.000 1.239 77 S CB -2.073 61.067 63.200 -0.100 0.000 0.918 77 S HN 1.115 nan 8.310 nan 0.000 0.498 78 V N 1.206 121.029 119.914 -0.151 0.000 2.814 78 V HA 0.051 4.171 4.120 -0.000 0.000 0.307 78 V C 0.620 176.661 176.094 -0.088 0.000 1.089 78 V CA 0.851 63.063 62.300 -0.146 0.000 1.212 78 V CB 1.007 32.758 31.823 -0.120 0.000 0.912 78 V HN 0.643 nan 8.190 nan 0.000 0.497 79 Q N 4.091 123.855 119.800 -0.059 0.000 2.351 79 Q HA 0.604 4.944 4.340 -0.000 0.000 0.273 79 Q C 1.079 177.077 176.000 -0.002 0.000 1.077 79 Q CA -0.279 55.509 55.803 -0.025 0.000 0.843 79 Q CB 1.851 30.586 28.738 -0.005 0.000 1.367 79 Q HN 0.873 nan 8.270 nan 0.000 0.449 80 A N 0.979 123.791 122.820 -0.013 0.000 1.948 80 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 80 A C 1.736 179.326 177.584 0.011 0.000 1.177 80 A CA 2.162 54.189 52.037 -0.016 0.000 0.636 80 A CB -0.447 18.532 19.000 -0.035 0.000 0.815 80 A HN 0.902 nan 8.150 nan 0.000 0.449 81 E N -0.218 120.000 120.200 0.030 0.000 2.409 81 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 81 E C 0.304 176.967 176.600 0.106 0.000 1.024 81 E CA 1.033 57.465 56.400 0.053 0.000 0.861 81 E CB -0.178 29.557 29.700 0.059 0.000 0.788 81 E HN 0.549 nan 8.360 nan 0.000 0.521 82 D N 0.778 121.263 120.400 0.142 0.000 2.363 82 D HA -0.041 4.599 4.640 -0.000 0.000 0.226 82 D C 0.602 177.058 176.300 0.259 0.000 1.020 82 D CA 0.061 54.220 54.000 0.266 0.000 0.892 82 D CB -0.207 40.740 40.800 0.245 0.000 0.900 82 D HN 0.203 nan 8.370 nan 0.000 0.531 83 L N 0.914 122.221 121.223 0.139 0.000 2.628 83 L HA 0.261 4.601 4.340 -0.000 0.000 0.274 83 L C -0.111 176.806 176.870 0.078 0.000 1.209 83 L CA 0.376 55.280 54.840 0.107 0.000 0.930 83 L CB -0.083 41.999 42.059 0.038 0.000 1.183 83 L HN 0.060 nan 8.230 nan 0.000 0.492 84 A N 3.505 126.370 122.820 0.076 0.000 2.441 84 A HA 0.561 4.881 4.320 -0.000 0.000 0.295 84 A C -1.580 175.941 177.584 -0.106 0.000 0.992 84 A CA -0.417 51.563 52.037 -0.095 0.000 0.603 84 A CB 0.294 19.082 19.000 -0.353 0.000 1.385 84 A HN 0.489 nan 8.150 nan 0.000 0.470 85 V N 0.936 120.734 119.914 -0.192 0.000 2.427 85 V HA 0.517 4.637 4.120 -0.000 0.000 0.286 85 V C -1.116 174.758 176.094 -0.368 0.000 1.034 85 V CA -0.171 62.014 62.300 -0.190 0.000 0.893 85 V CB 0.933 32.645 31.823 -0.185 0.000 0.982 85 V HN 0.677 nan 8.190 nan 0.000 0.452 86 Y N 4.052 124.290 120.300 -0.104 0.000 2.341 86 Y HA 0.609 5.158 4.550 -0.000 0.000 0.337 86 Y C -0.438 175.470 175.900 0.013 0.000 1.014 86 Y CA -0.430 57.726 58.100 0.092 0.000 1.111 86 Y CB 1.393 39.974 38.460 0.201 0.000 1.194 86 Y HN 0.528 nan 8.280 nan 0.000 0.462 87 Y N 1.982 122.568 120.300 0.476 0.000 2.409 87 Y HA 0.519 5.069 4.550 -0.000 0.000 0.343 87 Y C 0.169 176.262 175.900 0.320 0.000 0.973 87 Y CA -1.286 57.042 58.100 0.380 0.000 1.064 87 Y CB 1.328 39.984 38.460 0.327 0.000 1.207 87 Y HN 0.737 nan 8.280 nan 0.000 0.452 88 c N 1.814 120.479 118.600 0.108 0.000 2.349 88 c HA 0.873 5.443 4.570 -0.000 0.000 0.361 88 c C -0.622 173.405 174.090 -0.105 0.000 1.189 88 c CA -1.038 55.031 56.329 -0.434 0.000 2.155 88 c CB 1.246 43.096 42.510 -1.100 0.000 2.336 88 c HN 0.937 nan 8.230 nan 0.000 0.540 89 K N 1.595 121.841 120.400 -0.256 0.000 2.565 89 K HA 0.359 4.679 4.320 -0.000 0.000 0.251 89 K C -1.256 175.152 176.600 -0.319 0.000 0.956 89 K CA -0.010 56.060 56.287 -0.362 0.000 0.809 89 K CB 1.777 33.955 32.500 -0.536 0.000 1.267 89 K HN 0.997 nan 8.250 nan 0.000 0.438 90 Q N 1.172 120.805 119.800 -0.278 0.000 2.230 90 Q HA 0.382 4.722 4.340 -0.000 0.000 0.248 90 Q C -0.241 175.703 176.000 -0.094 0.000 0.915 90 Q CA -0.274 55.438 55.803 -0.153 0.000 0.900 90 Q CB 1.712 30.397 28.738 -0.090 0.000 1.229 90 Q HN 0.470 nan 8.270 nan 0.000 0.439 91 S N 0.697 116.428 115.700 0.050 0.000 2.941 91 S HA 0.102 4.571 4.470 -0.000 0.000 0.251 91 S C 0.206 174.982 174.600 0.293 0.000 1.029 91 S CA -0.547 57.698 58.200 0.076 0.000 1.062 91 S CB -0.440 62.740 63.200 -0.034 0.000 0.977 91 S HN 0.694 nan 8.310 nan 0.000 0.552 92 Y N 2.778 123.177 120.300 0.164 0.000 2.263 92 Y HA 0.256 4.806 4.550 -0.000 0.000 0.292 92 Y C 0.618 176.556 175.900 0.064 0.000 1.130 92 Y CA 1.182 59.347 58.100 0.108 0.000 1.179 92 Y CB 0.093 38.535 38.460 -0.031 0.000 0.998 92 Y HN 0.543 nan 8.280 nan 0.000 0.532 93 N N 0.726 119.555 118.700 0.216 0.000 2.581 93 N HA 0.291 5.031 4.740 -0.000 0.000 0.279 93 N C -1.003 174.546 175.510 0.065 0.000 1.124 93 N CA -0.235 52.884 53.050 0.115 0.000 0.833 93 N CB 0.492 39.091 38.487 0.186 0.000 1.338 93 N HN 0.255 nan 8.380 nan 0.000 0.533 94 L N 0.192 121.432 121.223 0.029 0.000 7.187 94 L HA -0.375 3.965 4.340 -0.000 0.000 0.053 94 L C -0.489 176.370 176.870 -0.018 0.000 1.569 94 L CA 1.020 55.861 54.840 0.002 0.000 1.592 94 L CB -0.727 41.333 42.059 0.001 0.000 2.792 94 L HN 0.605 nan 8.230 nan 0.000 1.114 95 R N -1.375 119.093 120.500 -0.053 0.000 2.668 95 R HA 0.738 5.078 4.340 -0.000 0.000 0.272 95 R C -1.455 174.756 176.300 -0.149 0.000 1.019 95 R CA -0.429 55.589 56.100 -0.137 0.000 0.894 95 R CB 2.186 32.358 30.300 -0.213 0.000 1.228 95 R HN 0.508 nan 8.270 nan 0.000 0.460 96 T N 1.572 115.984 114.554 -0.237 0.000 3.032 96 T HA 0.509 4.859 4.350 -0.000 0.000 0.312 96 T C -1.216 173.314 174.700 -0.285 0.000 1.078 96 T CA -0.620 61.385 62.100 -0.158 0.000 1.028 96 T CB 0.770 69.603 68.868 -0.058 0.000 1.091 96 T HN 0.206 nan 8.240 nan 0.000 0.457 97 F N 1.270 121.193 119.950 -0.045 0.000 2.399 97 F HA 0.655 5.182 4.527 -0.000 0.000 0.328 97 F C 1.352 177.170 175.800 0.030 0.000 1.084 97 F CA -0.284 57.700 58.000 -0.028 0.000 1.053 97 F CB 1.040 39.983 39.000 -0.096 0.000 1.209 97 F HN 0.723 nan 8.300 nan 0.000 0.502 98 G N 0.234 109.196 108.800 0.270 0.000 2.621 98 G HA2 0.380 4.340 3.960 -0.000 0.000 0.271 98 G HA3 0.380 4.340 3.960 -0.000 0.000 0.271 98 G C 0.931 176.028 174.900 0.328 0.000 1.236 98 G CA -0.300 44.928 45.100 0.213 0.000 0.958 98 G HN 0.906 nan 8.290 nan 0.000 0.512 99 G N -1.594 107.347 108.800 0.234 0.000 2.920 99 G HA2 0.488 4.448 3.960 -0.000 0.000 0.208 99 G HA3 0.488 4.448 3.960 -0.000 0.000 0.208 99 G C 0.951 175.977 174.900 0.210 0.000 1.159 99 G CA 0.924 46.167 45.100 0.238 0.000 0.784 99 G HN 1.934 nan 8.290 nan 0.000 0.535 100 G N -1.543 107.308 108.800 0.084 0.000 2.705 100 G HA2 0.089 4.049 3.960 -0.000 0.000 0.686 100 G HA3 0.089 4.049 3.960 -0.000 0.000 0.686 100 G C -0.571 174.273 174.900 -0.093 0.000 1.285 100 G CA -0.348 44.554 45.100 -0.329 0.000 0.800 100 G HN 0.561 nan 8.290 nan 0.000 0.611 101 T N 1.336 115.858 114.554 -0.053 0.000 2.809 101 T HA 0.533 4.882 4.350 -0.000 0.000 0.284 101 T C 0.165 174.914 174.700 0.081 0.000 0.992 101 T CA -0.505 61.636 62.100 0.068 0.000 0.957 101 T CB 1.504 70.465 68.868 0.155 0.000 0.942 101 T HN 0.750 nan 8.240 nan 0.000 0.439 102 K N 3.504 123.941 120.400 0.062 0.000 2.285 102 K HA 0.498 4.818 4.320 -0.000 0.000 0.286 102 K C -0.852 175.823 176.600 0.124 0.000 1.072 102 K CA -0.711 55.623 56.287 0.079 0.000 0.913 102 K CB 0.287 32.819 32.500 0.054 0.000 1.067 102 K HN 0.354 nan 8.250 nan 0.000 0.479 103 L N 5.610 126.946 121.223 0.188 0.000 2.265 103 L HA 0.352 4.692 4.340 -0.000 0.000 0.289 103 L C -0.679 176.277 176.870 0.144 0.000 1.033 103 L CA 0.110 55.055 54.840 0.175 0.000 0.814 103 L CB 0.690 42.903 42.059 0.256 0.000 1.203 103 L HN 0.787 nan 8.230 nan 0.000 0.423 104 E N 5.399 125.670 120.200 0.119 0.000 2.232 104 E HA 0.449 4.799 4.350 -0.000 0.000 0.264 104 E C -1.054 175.607 176.600 0.101 0.000 0.973 104 E CA -0.951 55.525 56.400 0.126 0.000 0.849 104 E CB 2.201 32.008 29.700 0.178 0.000 1.198 104 E HN 0.355 nan 8.360 nan 0.000 0.407 105 I N 1.514 122.134 120.570 0.082 0.000 2.362 105 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 105 I C 0.256 176.375 176.117 0.004 0.000 0.994 105 I CA -0.787 60.526 61.300 0.021 0.000 1.158 105 I CB 1.133 39.114 38.000 -0.031 0.000 1.315 105 I HN 0.555 nan 8.210 nan 0.000 0.451 106 K N 7.748 128.142 120.400 -0.009 0.000 2.249 106 K HA 0.552 4.872 4.320 -0.000 0.000 0.280 106 K C -0.238 176.199 176.600 -0.271 0.000 1.033 106 K CA -0.348 55.908 56.287 -0.053 0.000 0.946 106 K CB 1.223 33.752 32.500 0.049 0.000 1.005 106 K HN 0.811 nan 8.250 nan 0.000 0.469 107 R N 1.590 121.715 120.500 -0.624 0.000 2.846 107 R HA 0.615 4.955 4.340 -0.000 0.000 0.263 107 R C -1.320 174.769 176.300 -0.352 0.000 1.080 107 R CA -1.096 54.719 56.100 -0.474 0.000 0.961 107 R CB 0.622 30.618 30.300 -0.507 0.000 1.231 107 R HN 0.479 nan 8.270 nan 0.000 0.465 108 A N 1.019 123.747 122.820 -0.154 0.000 2.445 108 A HA 0.201 4.521 4.320 -0.000 0.000 0.242 108 A C -0.594 177.057 177.584 0.112 0.000 1.075 108 A CA -0.198 51.837 52.037 -0.003 0.000 0.777 108 A CB -0.157 18.849 19.000 0.010 0.000 1.013 108 A HN 0.655 nan 8.150 nan 0.000 0.493 109 D N 0.428 120.963 120.400 0.224 0.000 2.472 109 D HA 0.419 5.059 4.640 -0.000 0.000 0.237 109 D C 0.160 176.633 176.300 0.289 0.000 1.141 109 D CA 1.608 55.818 54.000 0.350 0.000 0.875 109 D CB 0.783 41.739 40.800 0.261 0.000 1.192 109 D HN 0.775 nan 8.370 nan 0.000 0.450 110 A N 0.964 124.008 122.820 0.374 0.000 2.455 110 A HA 0.692 5.012 4.320 -0.000 0.000 0.300 110 A C -0.543 177.186 177.584 0.242 0.000 1.040 110 A CA -0.671 51.521 52.037 0.258 0.000 0.697 110 A CB 1.513 20.639 19.000 0.210 0.000 1.265 110 A HN 0.547 nan 8.150 nan 0.000 0.407 111 A N 3.524 126.441 122.820 0.161 0.000 2.371 111 A HA 0.747 5.067 4.320 -0.000 0.000 0.257 111 A C -2.237 175.373 177.584 0.043 0.000 1.089 111 A CA -1.339 50.746 52.037 0.080 0.000 0.794 111 A CB -0.225 18.827 19.000 0.087 0.000 1.029 111 A HN 0.609 nan 8.150 nan 0.000 0.488 112 P HA 0.227 nan 4.420 nan 0.000 0.277 112 P C -0.534 176.790 177.300 0.040 0.000 1.240 112 P CA -0.000 63.123 63.100 0.038 0.000 0.798 112 P CB 0.855 32.439 31.700 -0.194 0.000 0.979 113 T N 1.602 116.208 114.554 0.087 0.000 2.749 113 T HA 0.327 4.677 4.350 -0.000 0.000 0.287 113 T C -0.035 174.712 174.700 0.078 0.000 0.970 113 T CA -0.319 61.822 62.100 0.068 0.000 0.980 113 T CB 0.432 69.347 68.868 0.078 0.000 0.924 113 T HN 0.083 nan 8.240 nan 0.000 0.456 114 V N 3.557 123.495 119.914 0.040 0.000 2.435 114 V HA 0.613 4.733 4.120 -0.000 0.000 0.290 114 V C 0.052 176.167 176.094 0.034 0.000 1.030 114 V CA -0.634 61.685 62.300 0.031 0.000 0.881 114 V CB 1.788 33.584 31.823 -0.044 0.000 0.983 114 V HN 0.916 nan 8.190 nan 0.000 0.445 115 S N 4.724 120.472 115.700 0.080 0.000 2.538 115 S HA 0.691 5.161 4.470 -0.000 0.000 0.288 115 S C -0.676 173.815 174.600 -0.182 0.000 1.108 115 S CA -0.408 57.771 58.200 -0.034 0.000 0.971 115 S CB 1.910 65.222 63.200 0.186 0.000 1.041 115 S HN 0.685 nan 8.310 nan 0.000 0.483 116 I N 2.661 122.973 120.570 -0.431 0.000 2.603 116 I HA 0.681 4.851 4.170 -0.000 0.000 0.300 116 I C -1.898 173.781 176.117 -0.731 0.000 1.017 116 I CA -1.083 60.042 61.300 -0.290 0.000 1.098 116 I CB 1.037 39.056 38.000 0.033 0.000 1.279 116 I HN 0.562 nan 8.210 nan 0.000 0.437 117 F N 6.410 126.358 119.950 -0.004 0.000 2.539 117 F HA 0.563 5.090 4.527 -0.000 0.000 0.318 117 F C -2.414 173.240 175.800 -0.244 0.000 1.135 117 F CA -2.122 55.787 58.000 -0.151 0.000 0.915 117 F CB 1.451 40.344 39.000 -0.178 0.000 1.176 117 F HN 0.230 nan 8.300 nan 0.000 0.440 118 P HA 0.316 nan 4.420 nan 0.000 0.276 118 P C -2.630 174.493 177.300 -0.295 0.000 1.261 118 P CA -1.480 61.222 63.100 -0.662 0.000 0.800 118 P CB 0.284 31.334 31.700 -1.084 0.000 1.066 119 P HA 0.050 nan 4.420 nan 0.000 0.268 119 P C -0.195 176.977 177.300 -0.214 0.000 1.205 119 P CA 0.150 63.056 63.100 -0.323 0.000 0.771 119 P CB 0.154 31.506 31.700 -0.581 0.000 0.858 120 S N 0.563 116.171 115.700 -0.153 0.000 2.592 120 S HA 0.127 4.597 4.470 -0.000 0.000 0.271 120 S C 1.432 175.980 174.600 -0.086 0.000 1.326 120 S CA 0.116 58.256 58.200 -0.100 0.000 1.024 120 S CB 0.596 63.749 63.200 -0.078 0.000 0.921 120 S HN 0.477 nan 8.310 nan 0.000 0.527 121 S N 0.975 116.643 115.700 -0.054 0.000 2.399 121 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 121 S C 1.637 176.214 174.600 -0.037 0.000 1.022 121 S CA 0.915 59.094 58.200 -0.035 0.000 0.983 121 S CB -0.800 62.390 63.200 -0.017 0.000 0.803 121 S HN 0.879 nan 8.310 nan 0.000 0.480 122 E N 1.695 121.871 120.200 -0.040 0.000 2.110 122 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 122 E C 2.197 178.770 176.600 -0.046 0.000 0.988 122 E CA 1.355 57.733 56.400 -0.037 0.000 0.804 122 E CB -0.586 29.093 29.700 -0.034 0.000 0.745 122 E HN 0.798 nan 8.360 nan 0.000 0.458 123 Q N 0.863 120.624 119.800 -0.065 0.000 2.083 123 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 123 Q C 2.511 178.466 176.000 -0.075 0.000 0.969 123 Q CA 0.560 56.318 55.803 -0.076 0.000 0.838 123 Q CB 0.013 28.689 28.738 -0.104 0.000 0.900 123 Q HN 0.294 nan 8.270 nan 0.000 0.436 124 L N 0.298 121.472 121.223 -0.082 0.000 2.083 124 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 124 L C 2.367 179.221 176.870 -0.028 0.000 1.083 124 L CA 1.484 56.287 54.840 -0.062 0.000 0.752 124 L CB -0.498 41.535 42.059 -0.042 0.000 0.899 124 L HN 0.262 nan 8.230 nan 0.000 0.433 125 T N -1.055 113.485 114.554 -0.024 0.000 2.849 125 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 125 T C 1.827 176.518 174.700 -0.014 0.000 1.066 125 T CA 1.559 63.651 62.100 -0.014 0.000 1.130 125 T CB -0.205 68.655 68.868 -0.014 0.000 0.864 125 T HN 0.524 nan 8.240 nan 0.000 0.481 126 S N -0.113 115.573 115.700 -0.023 0.000 2.605 126 S HA 0.445 4.915 4.470 -0.000 0.000 0.217 126 S C 1.669 176.257 174.600 -0.020 0.000 0.958 126 S CA 0.379 58.566 58.200 -0.021 0.000 0.919 126 S CB 0.086 63.271 63.200 -0.025 0.000 0.780 126 S HN 0.658 nan 8.310 nan 0.000 0.507 127 G N -0.289 108.499 108.800 -0.019 0.000 2.176 127 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.232 127 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.232 127 G C 0.305 175.190 174.900 -0.024 0.000 0.986 127 G CA -0.311 44.781 45.100 -0.013 0.000 0.643 127 G HN 1.134 nan 8.290 nan 0.000 0.522 128 G N -0.900 107.870 108.800 -0.050 0.000 2.489 128 G HA2 0.875 4.835 3.960 -0.000 0.000 0.327 128 G HA3 0.875 4.835 3.960 -0.000 0.000 0.327 128 G C -0.411 174.406 174.900 -0.138 0.000 1.189 128 G CA -0.116 44.939 45.100 -0.075 0.000 0.962 128 G HN 1.666 nan 8.290 nan 0.000 0.486 129 A N 0.580 123.288 122.820 -0.187 0.000 2.599 129 A HA 0.673 4.993 4.320 -0.000 0.000 0.281 129 A C -0.309 177.082 177.584 -0.322 0.000 1.137 129 A CA -0.425 51.396 52.037 -0.360 0.000 0.767 129 A CB 0.980 19.643 19.000 -0.562 0.000 1.266 129 A HN 0.665 nan 8.150 nan 0.000 0.420 130 S N 0.913 116.447 115.700 -0.277 0.000 2.462 130 S HA 0.586 5.056 4.470 -0.000 0.000 0.294 130 S C -0.039 174.422 174.600 -0.231 0.000 1.144 130 S CA -0.444 57.620 58.200 -0.228 0.000 1.088 130 S CB 1.369 64.474 63.200 -0.159 0.000 1.009 130 S HN 0.626 nan 8.310 nan 0.000 0.484 131 V N 4.119 123.892 119.914 -0.235 0.000 2.398 131 V HA 0.507 4.626 4.120 -0.000 0.000 0.286 131 V C -0.226 175.862 176.094 -0.010 0.000 1.026 131 V CA -0.655 61.588 62.300 -0.096 0.000 0.868 131 V CB 1.483 33.263 31.823 -0.073 0.000 0.982 131 V HN 0.640 nan 8.190 nan 0.000 0.443 132 V N 3.629 123.634 119.914 0.152 0.000 2.555 132 V HA 0.494 4.613 4.120 -0.000 0.000 0.302 132 V C -0.318 175.929 176.094 0.254 0.000 1.038 132 V CA -0.488 61.886 62.300 0.123 0.000 0.887 132 V CB 1.909 33.618 31.823 -0.190 0.000 0.991 132 V HN 1.012 nan 8.190 nan 0.000 0.434 133 c N 5.938 124.661 118.600 0.206 0.000 2.396 133 c HA 0.752 5.322 4.570 -0.000 0.000 0.321 133 c C -0.962 173.159 174.090 0.052 0.000 1.233 133 c CA -0.617 55.768 56.329 0.094 0.000 1.440 133 c CB 0.039 42.532 42.510 -0.029 0.000 2.110 133 c HN 0.665 nan 8.230 nan 0.000 0.473 134 F N 5.751 125.835 119.950 0.224 0.000 2.436 134 F HA 0.691 5.218 4.527 -0.000 0.000 0.340 134 F C -0.100 175.752 175.800 0.085 0.000 1.113 134 F CA -1.058 57.032 58.000 0.151 0.000 1.022 134 F CB 1.431 40.554 39.000 0.204 0.000 1.128 134 F HN 0.267 nan 8.300 nan 0.000 0.466 135 L N 4.892 126.276 121.223 0.268 0.000 2.353 135 L HA 0.411 4.751 4.340 -0.000 0.000 0.270 135 L C -0.442 176.626 176.870 0.330 0.000 1.003 135 L CA -0.303 54.636 54.840 0.166 0.000 0.862 135 L CB 0.631 42.664 42.059 -0.043 0.000 1.221 135 L HN 0.435 nan 8.230 nan 0.000 0.430 136 N N 2.357 121.216 118.700 0.264 0.000 2.370 136 N HA 0.368 5.108 4.740 -0.000 0.000 0.303 136 N C -0.351 175.282 175.510 0.205 0.000 1.103 136 N CA -0.665 52.507 53.050 0.204 0.000 0.848 136 N CB 1.531 40.073 38.487 0.091 0.000 1.235 136 N HN 0.352 nan 8.380 nan 0.000 0.496 137 N N 0.176 118.921 118.700 0.076 0.000 2.708 137 N HA -0.202 4.537 4.740 -0.000 0.000 0.255 137 N C -1.213 174.366 175.510 0.116 0.000 1.046 137 N CA 0.759 53.829 53.050 0.033 0.000 0.715 137 N CB -1.646 36.866 38.487 0.043 0.000 0.895 137 N HN 0.480 nan 8.380 nan 0.000 0.545 138 F N -2.047 117.952 119.950 0.082 0.000 2.594 138 F HA 0.853 5.380 4.527 -0.000 0.000 0.335 138 F C -0.361 175.604 175.800 0.275 0.000 1.058 138 F CA -1.413 56.607 58.000 0.034 0.000 0.981 138 F CB 1.435 40.273 39.000 -0.270 0.000 1.289 138 F HN 0.008 nan 8.300 nan 0.000 0.490 139 Y N 1.811 122.360 120.300 0.415 0.000 2.474 139 Y HA 0.452 5.002 4.550 -0.000 0.000 0.326 139 Y C -2.962 173.280 175.900 0.569 0.000 1.160 139 Y CA -2.192 56.186 58.100 0.462 0.000 1.056 139 Y CB 2.325 40.944 38.460 0.266 0.000 1.330 139 Y HN 0.545 nan 8.280 nan 0.000 0.447 140 P HA 0.099 nan 4.420 nan 0.000 0.277 140 P C -0.110 177.188 177.300 -0.003 0.000 1.276 140 P CA -0.075 62.651 63.100 -0.623 0.000 0.788 140 P CB 1.323 32.761 31.700 -0.437 0.000 1.114 141 K N -0.368 119.802 120.400 -0.383 0.000 2.211 141 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 141 K C 0.470 177.172 176.600 0.169 0.000 1.050 141 K CA 0.812 56.871 56.287 -0.379 0.000 0.945 141 K CB -0.532 31.258 32.500 -1.183 0.000 0.732 141 K HN 0.411 nan 8.250 nan 0.000 0.451 142 D N 0.900 121.317 120.400 0.028 0.000 2.450 142 D HA 0.113 4.752 4.640 -0.000 0.000 0.247 142 D C -0.788 175.646 176.300 0.223 0.000 1.162 142 D CA 0.455 54.497 54.000 0.069 0.000 0.879 142 D CB 0.348 41.120 40.800 -0.047 0.000 1.163 142 D HN 0.216 nan 8.370 nan 0.000 0.472 143 I N 2.957 123.692 120.570 0.275 0.000 2.908 143 I HA 0.275 4.445 4.170 -0.000 0.000 0.300 143 I C -1.765 174.435 176.117 0.138 0.000 1.385 143 I CA -0.851 60.544 61.300 0.159 0.000 1.004 143 I CB 1.873 39.812 38.000 -0.101 0.000 1.309 143 I HN 0.360 nan 8.210 nan 0.000 0.449 144 N N 5.504 124.223 118.700 0.032 0.000 2.321 144 N HA 0.595 5.335 4.740 -0.000 0.000 0.299 144 N C -2.026 173.453 175.510 -0.052 0.000 1.048 144 N CA -0.269 52.795 53.050 0.023 0.000 0.836 144 N CB 2.354 40.847 38.487 0.011 0.000 1.269 144 N HN 0.350 nan 8.380 nan 0.000 0.486 145 V N 3.222 123.105 119.914 -0.051 0.000 2.588 145 V HA 0.460 4.579 4.120 -0.000 0.000 0.304 145 V C -0.401 175.625 176.094 -0.113 0.000 1.042 145 V CA -0.723 61.490 62.300 -0.145 0.000 0.877 145 V CB 1.869 33.580 31.823 -0.188 0.000 0.996 145 V HN 0.575 nan 8.190 nan 0.000 0.425 146 K N 3.323 123.608 120.400 -0.191 0.000 2.324 146 K HA 0.497 4.817 4.320 -0.000 0.000 0.253 146 K C -1.688 174.781 176.600 -0.219 0.000 0.932 146 K CA -0.551 55.673 56.287 -0.104 0.000 0.799 146 K CB 2.618 35.082 32.500 -0.060 0.000 1.154 146 K HN 0.563 nan 8.250 nan 0.000 0.425 147 W N 2.229 123.519 121.300 -0.016 0.000 2.478 147 W HA 0.372 5.032 4.660 -0.000 0.000 0.318 147 W C -0.064 176.427 176.519 -0.047 0.000 1.062 147 W CA -0.492 56.844 57.345 -0.016 0.000 1.210 147 W CB 1.402 30.868 29.460 0.010 0.000 1.325 147 W HN 0.195 nan 8.180 nan 0.000 0.496 148 K N 3.983 124.480 120.400 0.161 0.000 2.378 148 K HA 0.622 4.942 4.320 -0.000 0.000 0.252 148 K C -1.031 175.527 176.600 -0.070 0.000 0.931 148 K CA -0.837 55.459 56.287 0.016 0.000 0.794 148 K CB 2.262 34.734 32.500 -0.048 0.000 1.181 148 K HN 0.348 nan 8.250 nan 0.000 0.425 149 I N 2.633 123.085 120.570 -0.197 0.000 2.410 149 I HA 0.115 4.285 4.170 -0.000 0.000 0.286 149 I C -0.626 175.253 176.117 -0.396 0.000 1.009 149 I CA -0.472 60.556 61.300 -0.453 0.000 1.111 149 I CB 1.656 39.362 38.000 -0.491 0.000 1.262 149 I HN 0.682 nan 8.210 nan 0.000 0.443 150 D N 5.403 125.580 120.400 -0.372 0.000 2.708 150 D HA -0.197 4.443 4.640 -0.000 0.000 0.236 150 D C 1.155 177.363 176.300 -0.153 0.000 1.146 150 D CA 1.763 55.635 54.000 -0.213 0.000 0.662 150 D CB -0.827 39.899 40.800 -0.123 0.000 1.059 150 D HN 1.140 nan 8.370 nan 0.000 0.428 151 G N -1.710 107.000 108.800 -0.150 0.000 2.205 151 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.261 151 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.261 151 G C 0.391 175.238 174.900 -0.089 0.000 0.980 151 G CA 0.511 45.549 45.100 -0.103 0.000 0.632 151 G HN 0.605 nan 8.290 nan 0.000 0.533 152 S N 0.378 116.012 115.700 -0.111 0.000 2.451 152 S HA 0.527 4.997 4.470 -0.000 0.000 0.301 152 S C 0.030 174.589 174.600 -0.068 0.000 1.116 152 S CA -0.498 57.650 58.200 -0.086 0.000 1.093 152 S CB 2.145 65.287 63.200 -0.098 0.000 1.017 152 S HN 0.514 nan 8.310 nan 0.000 0.482 153 E N 1.797 121.977 120.200 -0.033 0.000 2.413 153 E HA 0.143 4.493 4.350 -0.000 0.000 0.263 153 E C -0.065 176.541 176.600 0.011 0.000 1.015 153 E CA -0.058 56.343 56.400 0.003 0.000 0.916 153 E CB 0.526 30.231 29.700 0.009 0.000 0.947 153 E HN 0.495 nan 8.360 nan 0.000 0.440 154 R N 2.656 123.191 120.500 0.059 0.000 2.538 154 R HA 0.103 4.443 4.340 -0.000 0.000 0.292 154 R C 0.234 176.589 176.300 0.092 0.000 1.008 154 R CA -0.382 55.746 56.100 0.048 0.000 0.896 154 R CB 0.881 31.194 30.300 0.021 0.000 1.187 154 R HN 0.592 nan 8.270 nan 0.000 0.440 155 Q N 1.811 121.647 119.800 0.060 0.000 2.353 155 Q HA 0.063 4.403 4.340 -0.000 0.000 0.240 155 Q C -0.216 175.809 176.000 0.042 0.000 0.868 155 Q CA -0.040 55.808 55.803 0.075 0.000 0.944 155 Q CB -0.039 28.739 28.738 0.066 0.000 1.104 155 Q HN 0.483 nan 8.270 nan 0.000 0.531 156 N N 1.273 119.984 118.700 0.018 0.000 2.483 156 N HA 0.270 5.010 4.740 -0.000 0.000 0.264 156 N C 0.643 176.139 175.510 -0.023 0.000 1.197 156 N CA 1.780 54.832 53.050 0.004 0.000 0.927 156 N CB 0.393 38.881 38.487 0.003 0.000 1.065 156 N HN 0.408 nan 8.380 nan 0.000 0.461 157 G N 1.434 110.220 108.800 -0.024 0.000 2.137 157 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.237 157 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.237 157 G C -0.501 174.343 174.900 -0.092 0.000 1.002 157 G CA 0.253 45.320 45.100 -0.055 0.000 0.702 157 G HN 0.561 nan 8.290 nan 0.000 0.515 158 V N 1.892 121.777 119.914 -0.049 0.000 2.398 158 V HA 0.693 4.813 4.120 -0.000 0.000 0.286 158 V C 0.104 176.224 176.094 0.043 0.000 1.026 158 V CA -0.906 61.375 62.300 -0.031 0.000 0.868 158 V CB 1.716 33.581 31.823 0.070 0.000 0.982 158 V HN 0.229 nan 8.190 nan 0.000 0.443 159 L N 5.001 126.252 121.223 0.048 0.000 2.362 159 L HA 0.631 4.971 4.340 -0.000 0.000 0.275 159 L C -0.392 176.541 176.870 0.104 0.000 0.998 159 L CA -0.379 54.507 54.840 0.078 0.000 0.820 159 L CB 2.097 44.186 42.059 0.051 0.000 1.270 159 L HN 0.600 nan 8.230 nan 0.000 0.415 160 N N 1.319 120.097 118.700 0.130 0.000 2.384 160 N HA 0.546 5.286 4.740 -0.000 0.000 0.301 160 N C -0.796 174.804 175.510 0.149 0.000 1.133 160 N CA -0.339 52.761 53.050 0.084 0.000 0.853 160 N CB 2.591 41.108 38.487 0.049 0.000 1.241 160 N HN 0.476 nan 8.380 nan 0.000 0.502 161 S N 0.701 116.439 115.700 0.063 0.000 2.668 161 S HA 0.419 4.889 4.470 -0.000 0.000 0.277 161 S C -1.652 173.052 174.600 0.173 0.000 1.170 161 S CA -0.751 57.573 58.200 0.207 0.000 0.994 161 S CB 0.561 63.854 63.200 0.156 0.000 1.051 161 S HN 0.410 nan 8.310 nan 0.000 0.484 162 W N 2.788 124.166 121.300 0.129 0.000 2.438 162 W HA 0.344 5.004 4.660 -0.000 0.000 0.324 162 W C 0.904 177.497 176.519 0.123 0.000 1.119 162 W CA -0.621 56.812 57.345 0.145 0.000 1.221 162 W CB 1.930 31.465 29.460 0.125 0.000 1.253 162 W HN 0.606 nan 8.180 nan 0.000 0.555 163 T N 1.740 116.490 114.554 0.327 0.000 2.816 163 T HA 0.074 4.424 4.350 -0.000 0.000 0.282 163 T C 0.059 174.914 174.700 0.259 0.000 0.993 163 T CA -0.313 61.909 62.100 0.204 0.000 0.994 163 T CB 0.599 69.525 68.868 0.097 0.000 1.025 163 T HN 0.211 nan 8.240 nan 0.000 0.529 164 D N 1.343 121.836 120.400 0.153 0.000 2.377 164 D HA 0.182 4.822 4.640 -0.000 0.000 0.245 164 D C 0.244 176.553 176.300 0.015 0.000 1.196 164 D CA -0.126 53.958 54.000 0.139 0.000 0.962 164 D CB 0.465 41.310 40.800 0.075 0.000 1.127 164 D HN 0.573 nan 8.370 nan 0.000 0.471 165 Q N 0.480 120.204 119.800 -0.128 0.000 2.349 165 Q HA -0.033 4.307 4.340 -0.000 0.000 0.287 165 Q C -0.667 175.193 176.000 -0.234 0.000 1.044 165 Q CA 0.090 55.614 55.803 -0.464 0.000 0.918 165 Q CB 0.533 29.003 28.738 -0.447 0.000 1.242 165 Q HN 0.294 nan 8.270 nan 0.000 0.405 166 D N 0.699 120.952 120.400 -0.246 0.000 2.389 166 D HA 0.039 4.679 4.640 -0.000 0.000 0.247 166 D C 0.128 176.365 176.300 -0.105 0.000 1.128 166 D CA 0.222 54.139 54.000 -0.138 0.000 0.884 166 D CB 0.936 41.662 40.800 -0.123 0.000 1.194 166 D HN 0.490 nan 8.370 nan 0.000 0.441 167 S N 2.806 118.467 115.700 -0.065 0.000 2.515 167 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 167 S C 1.479 176.058 174.600 -0.036 0.000 0.987 167 S CA 0.415 58.591 58.200 -0.039 0.000 0.936 167 S CB 0.033 63.221 63.200 -0.020 0.000 0.766 167 S HN 0.515 nan 8.310 nan 0.000 0.528 168 K N 1.084 121.457 120.400 -0.045 0.000 2.240 168 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 168 K C 0.736 177.307 176.600 -0.049 0.000 1.053 168 K CA 1.203 57.467 56.287 -0.038 0.000 0.973 168 K CB 0.219 32.700 32.500 -0.032 0.000 0.924 168 K HN 0.286 nan 8.250 nan 0.000 0.477 169 D N -1.047 119.315 120.400 -0.063 0.000 2.431 169 D HA 0.088 4.728 4.640 -0.000 0.000 0.213 169 D C -0.188 176.051 176.300 -0.101 0.000 1.130 169 D CA 0.046 54.005 54.000 -0.069 0.000 0.834 169 D CB 0.703 41.473 40.800 -0.050 0.000 0.985 169 D HN 0.032 nan 8.370 nan 0.000 0.504 170 S N -0.791 114.834 115.700 -0.125 0.000 3.445 170 S HA -0.202 4.268 4.470 -0.000 0.000 0.319 170 S C 0.658 175.142 174.600 -0.194 0.000 1.209 170 S CA 1.187 59.283 58.200 -0.174 0.000 0.934 170 S CB -2.582 60.505 63.200 -0.188 0.000 0.999 170 S HN 0.853 nan 8.310 nan 0.000 0.582 171 T N -1.449 113.004 114.554 -0.169 0.000 2.897 171 T HA 0.736 5.086 4.350 -0.000 0.000 0.278 171 T C -0.171 174.304 174.700 -0.374 0.000 0.981 171 T CA -0.602 61.423 62.100 -0.125 0.000 0.973 171 T CB 0.937 69.770 68.868 -0.058 0.000 1.092 171 T HN 0.174 nan 8.240 nan 0.000 0.543 172 Y N -0.836 119.284 120.300 -0.299 0.000 2.621 172 Y HA 0.676 5.226 4.550 -0.000 0.000 0.334 172 Y C 0.569 176.040 175.900 -0.715 0.000 1.074 172 Y CA -0.791 57.045 58.100 -0.440 0.000 1.149 172 Y CB 2.541 40.697 38.460 -0.506 0.000 1.302 172 Y HN 0.782 nan 8.280 nan 0.000 0.501 173 S N 1.660 117.243 115.700 -0.194 0.000 2.588 173 S HA 0.781 5.251 4.470 -0.000 0.000 0.275 173 S C -1.256 173.402 174.600 0.098 0.000 1.130 173 S CA -0.951 57.226 58.200 -0.038 0.000 0.855 173 S CB 1.915 65.107 63.200 -0.014 0.000 1.116 173 S HN 0.613 nan 8.310 nan 0.000 0.472 174 M N 0.214 119.910 119.600 0.160 0.000 2.520 174 M HA 0.790 5.270 4.480 -0.000 0.000 0.283 174 M C -1.269 175.040 176.300 0.015 0.000 1.237 174 M CA -0.446 54.776 55.300 -0.130 0.000 0.885 174 M CB 2.128 34.264 32.600 -0.773 0.000 1.727 174 M HN 0.452 nan 8.290 nan 0.000 0.468 175 S N 1.023 116.732 115.700 0.016 0.000 2.503 175 S HA 0.767 5.236 4.470 -0.000 0.000 0.301 175 S C -1.383 173.258 174.600 0.067 0.000 1.087 175 S CA -0.482 57.833 58.200 0.192 0.000 1.042 175 S CB 1.801 65.192 63.200 0.319 0.000 1.043 175 S HN 0.805 nan 8.310 nan 0.000 0.489 176 S N 2.719 118.499 115.700 0.134 0.000 2.561 176 S HA 0.682 5.151 4.470 -0.000 0.000 0.303 176 S C -1.171 173.629 174.600 0.334 0.000 1.110 176 S CA -0.406 57.930 58.200 0.227 0.000 1.034 176 S CB 1.122 64.492 63.200 0.284 0.000 1.010 176 S HN 0.734 nan 8.310 nan 0.000 0.482 177 T N 5.085 119.744 114.554 0.176 0.000 2.809 177 T HA 0.447 4.797 4.350 -0.000 0.000 0.284 177 T C -1.003 173.575 174.700 -0.203 0.000 0.992 177 T CA -0.422 61.681 62.100 0.005 0.000 0.957 177 T CB 1.088 69.945 68.868 -0.018 0.000 0.942 177 T HN 0.539 nan 8.240 nan 0.000 0.439 178 L N 3.891 124.783 121.223 -0.552 0.000 2.265 178 L HA 0.629 4.969 4.340 -0.000 0.000 0.289 178 L C -0.333 176.301 176.870 -0.392 0.000 1.033 178 L CA 0.229 54.652 54.840 -0.696 0.000 0.814 178 L CB 1.048 42.267 42.059 -1.400 0.000 1.203 178 L HN 0.552 nan 8.230 nan 0.000 0.423 179 T N 6.586 120.995 114.554 -0.243 0.000 2.779 179 T HA 0.689 5.038 4.350 -0.000 0.000 0.280 179 T C -0.295 174.336 174.700 -0.114 0.000 0.987 179 T CA -0.270 61.731 62.100 -0.165 0.000 0.966 179 T CB 0.853 69.652 68.868 -0.115 0.000 0.933 179 T HN 0.485 nan 8.240 nan 0.000 0.442 180 L N 1.849 123.016 121.223 -0.092 0.000 2.257 180 L HA 0.684 5.024 4.340 -0.000 0.000 0.257 180 L C 0.779 177.640 176.870 -0.014 0.000 1.033 180 L CA -1.326 53.504 54.840 -0.017 0.000 0.835 180 L CB 2.001 44.099 42.059 0.064 0.000 1.398 180 L HN 0.619 nan 8.230 nan 0.000 0.429 181 T N -3.385 111.187 114.554 0.030 0.000 2.899 181 T HA 0.192 4.542 4.350 -0.000 0.000 0.284 181 T C 0.747 175.486 174.700 0.066 0.000 1.004 181 T CA -0.626 61.490 62.100 0.027 0.000 1.043 181 T CB 1.611 70.500 68.868 0.035 0.000 1.013 181 T HN 0.710 nan 8.240 nan 0.000 0.518 182 K N 0.487 120.916 120.400 0.049 0.000 2.063 182 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 182 K C 1.359 178.044 176.600 0.141 0.000 1.048 182 K CA 1.854 58.201 56.287 0.100 0.000 0.928 182 K CB -0.352 32.182 32.500 0.056 0.000 0.713 182 K HN 0.619 nan 8.250 nan 0.000 0.442 183 D N 0.600 121.052 120.400 0.087 0.000 2.123 183 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 183 D C 1.868 178.218 176.300 0.084 0.000 0.992 183 D CA 1.331 55.373 54.000 0.069 0.000 0.833 183 D CB -0.085 40.741 40.800 0.043 0.000 0.954 183 D HN 0.364 nan 8.370 nan 0.000 0.455 184 E N -0.449 119.822 120.200 0.119 0.000 2.112 184 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 184 E C 2.001 178.749 176.600 0.248 0.000 0.979 184 E CA 0.585 57.079 56.400 0.156 0.000 0.814 184 E CB -0.512 29.282 29.700 0.157 0.000 0.762 184 E HN 0.335 nan 8.360 nan 0.000 0.460 185 Y N 1.664 122.041 120.300 0.128 0.000 2.165 185 Y HA -0.155 4.395 4.550 -0.000 0.000 0.286 185 Y C 1.505 177.514 175.900 0.180 0.000 1.155 185 Y CA 2.224 60.423 58.100 0.165 0.000 1.164 185 Y CB -0.073 38.398 38.460 0.018 0.000 0.978 185 Y HN 0.131 nan 8.280 nan 0.000 0.513 186 E N -0.313 119.919 120.200 0.053 0.000 2.516 186 E HA -0.081 4.269 4.350 -0.000 0.000 0.199 186 E C 1.679 178.213 176.600 -0.109 0.000 1.069 186 E CA 0.156 56.517 56.400 -0.065 0.000 0.876 186 E CB -0.014 29.698 29.700 0.020 0.000 0.843 186 E HN 0.523 nan 8.360 nan 0.000 0.530 187 R N 0.120 120.530 120.500 -0.151 0.000 2.317 187 R HA 0.111 4.451 4.340 -0.000 0.000 0.208 187 R C 0.346 176.232 176.300 -0.689 0.000 0.914 187 R CA 0.347 56.222 56.100 -0.375 0.000 1.060 187 R CB 0.371 30.423 30.300 -0.414 0.000 1.015 187 R HN 0.155 nan 8.270 nan 0.000 0.498 188 H N -1.508 117.533 119.070 -0.049 0.000 2.894 188 H HA 0.204 4.760 4.556 -0.000 0.000 0.368 188 H C -0.027 175.237 175.328 -0.107 0.000 1.181 188 H CA -0.713 55.267 56.048 -0.113 0.000 1.146 188 H CB 1.909 31.550 29.762 -0.201 0.000 1.839 188 H HN -0.093 nan 8.280 nan 0.000 0.557 189 N N -0.052 118.623 118.700 -0.042 0.000 2.646 189 N HA 0.006 4.746 4.740 -0.000 0.000 0.214 189 N C -0.419 175.034 175.510 -0.095 0.000 1.042 189 N CA 0.126 53.157 53.050 -0.032 0.000 0.925 189 N CB 0.698 39.165 38.487 -0.033 0.000 1.383 189 N HN 0.272 nan 8.380 nan 0.000 0.439 190 S N 0.584 116.127 115.700 -0.262 0.000 2.475 190 S HA 0.335 4.805 4.470 -0.000 0.000 0.281 190 S C -1.292 172.928 174.600 -0.633 0.000 1.198 190 S CA -0.270 57.738 58.200 -0.320 0.000 1.063 190 S CB 0.560 63.632 63.200 -0.213 0.000 0.972 190 S HN 0.204 nan 8.310 nan 0.000 0.486 191 Y N 1.233 121.260 120.300 -0.454 0.000 2.331 191 Y HA 0.445 4.995 4.550 -0.000 0.000 0.334 191 Y C 0.519 176.276 175.900 -0.238 0.000 0.960 191 Y CA -0.577 57.303 58.100 -0.367 0.000 1.130 191 Y CB 1.942 39.996 38.460 -0.677 0.000 1.164 191 Y HN 0.468 nan 8.280 nan 0.000 0.458 192 T N 2.584 117.164 114.554 0.043 0.000 2.886 192 T HA 0.304 4.654 4.350 -0.000 0.000 0.292 192 T C -1.340 173.254 174.700 -0.177 0.000 1.012 192 T CA -0.571 61.502 62.100 -0.046 0.000 0.982 192 T CB 1.258 70.070 68.868 -0.093 0.000 1.018 192 T HN 0.709 nan 8.240 nan 0.000 0.451 193 c N 3.839 122.200 118.600 -0.397 0.000 2.281 193 c HA 0.585 5.155 4.570 -0.000 0.000 0.325 193 c C -0.336 173.495 174.090 -0.433 0.000 1.282 193 c CA -0.406 55.451 56.329 -0.787 0.000 1.640 193 c CB -0.708 41.332 42.510 -0.784 0.000 2.288 193 c HN 0.893 nan 8.230 nan 0.000 0.507 194 E N 4.175 124.135 120.200 -0.399 0.000 2.185 194 E HA 0.554 4.904 4.350 -0.000 0.000 0.261 194 E C -0.733 175.735 176.600 -0.220 0.000 0.879 194 E CA -0.237 56.020 56.400 -0.238 0.000 0.756 194 E CB 1.871 31.471 29.700 -0.166 0.000 1.152 194 E HN 0.812 nan 8.360 nan 0.000 0.416 195 A N 2.816 125.527 122.820 -0.182 0.000 2.288 195 A HA 0.545 4.864 4.320 -0.000 0.000 0.320 195 A C -0.293 177.229 177.584 -0.103 0.000 1.217 195 A CA -0.474 51.463 52.037 -0.167 0.000 0.840 195 A CB 0.996 19.876 19.000 -0.199 0.000 1.179 195 A HN 0.450 nan 8.150 nan 0.000 0.504 196 T N 3.202 117.711 114.554 -0.075 0.000 2.786 196 T HA 0.485 4.835 4.350 -0.000 0.000 0.283 196 T C -0.682 174.028 174.700 0.017 0.000 0.992 196 T CA -0.151 61.932 62.100 -0.028 0.000 0.954 196 T CB 0.359 69.208 68.868 -0.032 0.000 0.934 196 T HN 0.729 nan 8.240 nan 0.000 0.440 197 H N 2.200 121.218 119.070 -0.085 0.000 2.821 197 H HA 0.289 4.844 4.556 -0.000 0.000 0.373 197 H C 0.845 176.159 175.328 -0.023 0.000 1.165 197 H CA -0.828 55.176 56.048 -0.073 0.000 1.154 197 H CB 1.894 31.592 29.762 -0.107 0.000 1.765 197 H HN 0.643 nan 8.280 nan 0.000 0.549 198 K N 0.491 120.599 120.400 -0.486 0.000 2.442 198 K HA -0.093 4.227 4.320 -0.000 0.000 0.198 198 K C 1.065 177.609 176.600 -0.094 0.000 1.044 198 K CA 1.825 57.964 56.287 -0.247 0.000 0.948 198 K CB -0.165 32.180 32.500 -0.258 0.000 0.762 198 K HN 0.492 nan 8.250 nan 0.000 0.472 199 T N -2.262 112.306 114.554 0.023 0.000 3.051 199 T HA -0.023 4.327 4.350 -0.000 0.000 0.269 199 T C 0.747 175.502 174.700 0.092 0.000 1.127 199 T CA 0.343 62.531 62.100 0.145 0.000 1.107 199 T CB 0.060 69.115 68.868 0.311 0.000 0.898 199 T HN 0.188 nan 8.240 nan 0.000 0.517 200 S N 0.109 115.847 115.700 0.063 0.000 2.535 200 S HA 0.432 4.902 4.470 -0.000 0.000 0.272 200 S C 0.819 175.428 174.600 0.015 0.000 1.149 200 S CA -0.149 58.073 58.200 0.037 0.000 0.888 200 S CB 1.588 64.812 63.200 0.040 0.000 1.110 200 S HN 0.361 nan 8.310 nan 0.000 0.463 201 T N 0.464 115.022 114.554 0.006 0.000 3.085 201 T HA 0.187 4.536 4.350 -0.000 0.000 0.263 201 T C 0.545 175.241 174.700 -0.006 0.000 1.127 201 T CA 0.254 62.352 62.100 -0.003 0.000 1.103 201 T CB -0.155 68.711 68.868 -0.004 0.000 0.921 201 T HN 0.333 nan 8.240 nan 0.000 0.510 202 S N 3.436 119.135 115.700 -0.002 0.000 2.438 202 S HA 0.496 4.966 4.470 -0.000 0.000 0.293 202 S C -2.476 172.116 174.600 -0.013 0.000 1.141 202 S CA -1.057 57.138 58.200 -0.009 0.000 1.080 202 S CB 1.192 64.389 63.200 -0.006 0.000 0.978 202 S HN 0.276 nan 8.310 nan 0.000 0.479 203 P HA 0.256 nan 4.420 nan 0.000 0.272 203 P C -0.697 176.576 177.300 -0.045 0.000 1.223 203 P CA -0.344 62.732 63.100 -0.039 0.000 0.784 203 P CB 0.433 32.101 31.700 -0.053 0.000 0.923 204 I N 1.608 122.143 120.570 -0.058 0.000 2.325 204 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 204 I C -0.322 175.743 176.117 -0.087 0.000 1.019 204 I CA -0.572 60.691 61.300 -0.060 0.000 1.302 204 I CB 0.979 38.943 38.000 -0.060 0.000 1.401 204 I HN -0.055 nan 8.210 nan 0.000 0.485 205 V N 7.294 127.163 119.914 -0.075 0.000 2.384 205 V HA 0.450 4.569 4.120 -0.000 0.000 0.287 205 V C -0.049 175.997 176.094 -0.080 0.000 1.020 205 V CA -0.739 61.506 62.300 -0.090 0.000 0.850 205 V CB 1.518 33.297 31.823 -0.073 0.000 0.987 205 V HN 0.547 nan 8.190 nan 0.000 0.436 206 K N 3.212 123.551 120.400 -0.101 0.000 2.378 206 K HA 0.804 5.124 4.320 -0.000 0.000 0.252 206 K C -0.464 176.106 176.600 -0.050 0.000 0.931 206 K CA -0.346 55.899 56.287 -0.070 0.000 0.794 206 K CB 2.333 34.784 32.500 -0.082 0.000 1.181 206 K HN 0.893 nan 8.250 nan 0.000 0.425 207 S N 1.069 116.770 115.700 0.002 0.000 2.625 207 S HA 0.838 5.308 4.470 -0.000 0.000 0.271 207 S C -1.016 173.668 174.600 0.140 0.000 1.161 207 S CA -0.924 57.290 58.200 0.024 0.000 0.820 207 S CB 1.300 64.472 63.200 -0.047 0.000 1.137 207 S HN 0.493 nan 8.310 nan 0.000 0.470 208 F N -0.756 119.249 119.950 0.092 0.000 2.645 208 F HA 0.771 5.298 4.527 -0.000 0.000 0.310 208 F C -1.449 174.439 175.800 0.145 0.000 1.102 208 F CA -0.986 57.068 58.000 0.090 0.000 0.952 208 F CB 1.231 40.279 39.000 0.080 0.000 1.326 208 F HN 0.524 nan 8.300 nan 0.000 0.456 209 N N 1.969 120.829 118.700 0.268 0.000 2.342 209 N HA 0.364 5.104 4.740 -0.000 0.000 0.293 209 N C 0.388 176.092 175.510 0.323 0.000 1.026 209 N CA -0.729 52.420 53.050 0.165 0.000 0.857 209 N CB 2.490 41.031 38.487 0.088 0.000 1.256 209 N HN 0.724 nan 8.380 nan 0.000 0.484 210 R N 1.227 121.897 120.500 0.283 0.000 2.127 210 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 210 R C 1.333 177.723 176.300 0.149 0.000 1.134 210 R CA 1.813 58.065 56.100 0.253 0.000 0.975 210 R CB -0.188 30.160 30.300 0.081 0.000 0.865 210 R HN 0.696 nan 8.270 nan 0.000 0.447 211 N N 0.488 119.248 118.700 0.100 0.000 2.453 211 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 211 N C 0.889 176.443 175.510 0.073 0.000 1.041 211 N CA 0.992 54.081 53.050 0.066 0.000 0.900 211 N CB 0.042 38.553 38.487 0.040 0.000 0.961 211 N HN 0.322 nan 8.380 nan 0.000 0.443 212 E N -0.527 119.735 120.200 0.103 0.000 2.479 212 E HA 0.113 4.463 4.350 -0.000 0.000 0.193 212 E C 0.070 176.719 176.600 0.082 0.000 1.049 212 E CA -0.375 56.078 56.400 0.088 0.000 0.870 212 E CB 0.245 30.005 29.700 0.100 0.000 0.944 212 E HN 0.368 nan 8.360 nan 0.000 0.492 213 C N 0.000 119.358 119.300 0.096 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.056 59.018 0.063 0.000 1.963 213 C CB 0.000 27.789 27.740 0.081 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568