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 1ibg_1_L DATA FIRST_RESID 2 DATA SEQUENCE IVLTQSPASL AVSLGQRATI ScRASTSGYS HIHWYQQKPG QPPKLLIYLA DATA SEQUENCE SILESGVPAR FSGSGSGTDF TLNIHPVEEE DAATYYcQHS REYPLTFGAG DATA SEQUENCE TELELKRADA 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.001 176.117 -0.194 0.000 1.063 2 I CA 0.000 61.169 61.300 -0.219 0.000 1.566 2 I CB 0.000 37.697 38.000 -0.505 0.000 1.214 3 V N 2.743 122.549 119.914 -0.179 0.000 2.852 3 V HA 0.462 4.572 4.120 -0.017 0.000 0.300 3 V C -1.404 174.647 176.094 -0.073 0.000 1.205 3 V CA -0.423 61.828 62.300 -0.080 0.000 0.940 3 V CB 2.392 34.202 31.823 -0.023 0.000 1.047 3 V HN 0.330 nan 8.190 nan 0.000 0.429 4 L N 3.844 125.047 121.223 -0.033 0.000 2.346 4 L HA 0.728 5.058 4.340 -0.017 0.000 0.276 4 L C -0.257 176.636 176.870 0.037 0.000 1.006 4 L CA -0.478 54.355 54.840 -0.012 0.000 0.817 4 L CB 2.367 44.404 42.059 -0.036 0.000 1.272 4 L HN 0.596 nan 8.230 nan 0.000 0.421 5 T N 1.325 115.908 114.554 0.048 0.000 2.809 5 T HA 0.381 4.721 4.350 -0.017 0.000 0.296 5 T C -0.345 174.408 174.700 0.089 0.000 1.015 5 T CA -0.709 61.431 62.100 0.066 0.000 0.954 5 T CB 1.371 70.272 68.868 0.056 0.000 0.950 5 T HN 0.452 nan 8.240 nan 0.000 0.450 6 Q N 2.100 121.960 119.800 0.100 0.000 2.271 6 Q HA 0.645 4.975 4.340 -0.017 0.000 0.258 6 Q C -0.447 175.620 176.000 0.113 0.000 0.936 6 Q CA -0.715 55.166 55.803 0.131 0.000 0.909 6 Q CB 1.607 30.431 28.738 0.143 0.000 1.253 6 Q HN 0.816 nan 8.270 nan 0.000 0.440 7 S N 1.750 117.521 115.700 0.119 0.000 2.549 7 S HA 0.655 5.115 4.470 -0.017 0.000 0.280 7 S C -2.648 172.007 174.600 0.091 0.000 1.109 7 S CA -1.529 56.724 58.200 0.089 0.000 0.905 7 S CB 1.802 65.043 63.200 0.068 0.000 1.081 7 S HN 0.388 nan 8.310 nan 0.000 0.477 8 P HA 0.259 nan 4.420 nan 0.000 0.272 8 P C 0.414 177.756 177.300 0.071 0.000 1.240 8 P CA -0.359 62.777 63.100 0.060 0.000 0.791 8 P CB 0.610 32.338 31.700 0.047 0.000 0.978 9 A N 0.570 123.426 122.820 0.061 0.000 2.021 9 A HA 0.095 4.405 4.320 -0.017 0.000 0.216 9 A C 1.325 178.945 177.584 0.061 0.000 1.163 9 A CA 1.087 53.160 52.037 0.060 0.000 0.676 9 A CB -0.372 18.658 19.000 0.050 0.000 0.818 9 A HN 0.589 nan 8.150 nan 0.000 0.453 10 S N -1.738 113.997 115.700 0.059 0.000 2.595 10 S HA 0.732 5.192 4.470 -0.017 0.000 0.281 10 S C -1.426 173.213 174.600 0.066 0.000 1.117 10 S CA -0.482 57.757 58.200 0.066 0.000 0.873 10 S CB 1.451 64.684 63.200 0.054 0.000 1.108 10 S HN 0.756 nan 8.310 nan 0.000 0.477 11 L N 2.319 123.589 121.223 0.077 0.000 2.505 11 L HA 0.904 5.234 4.340 -0.017 0.000 0.259 11 L C -1.459 175.457 176.870 0.077 0.000 0.952 11 L CA -0.141 54.738 54.840 0.065 0.000 0.840 11 L CB 1.825 43.917 42.059 0.055 0.000 1.358 11 L HN 0.823 nan 8.230 nan 0.000 0.409 12 A N 3.815 126.674 122.820 0.066 0.000 2.374 12 A HA 0.870 5.180 4.320 -0.017 0.000 0.305 12 A C -1.509 176.104 177.584 0.048 0.000 1.053 12 A CA -0.242 51.842 52.037 0.078 0.000 0.726 12 A CB 1.761 20.822 19.000 0.102 0.000 1.229 12 A HN 1.298 nan 8.150 nan 0.000 0.431 13 V N 0.017 119.953 119.914 0.035 0.000 2.851 13 V HA 0.733 4.843 4.120 -0.017 0.000 0.307 13 V C -0.029 176.068 176.094 0.004 0.000 1.129 13 V CA -0.778 61.529 62.300 0.012 0.000 0.932 13 V CB 1.126 32.945 31.823 -0.007 0.000 1.024 13 V HN 0.847 nan 8.190 nan 0.000 0.426 14 S N 3.456 119.156 115.700 -0.001 0.000 2.614 14 S HA 0.689 5.149 4.470 -0.017 0.000 0.265 14 S C -0.029 174.562 174.600 -0.015 0.000 1.303 14 S CA -0.574 57.618 58.200 -0.013 0.000 1.000 14 S CB 0.827 64.023 63.200 -0.007 0.000 0.935 14 S HN 0.638 nan 8.310 nan 0.000 0.551 15 L N 1.677 122.885 121.223 -0.024 0.000 2.483 15 L HA 0.378 4.708 4.340 -0.017 0.000 0.275 15 L C 1.700 178.566 176.870 -0.006 0.000 1.220 15 L CA 1.523 56.349 54.840 -0.023 0.000 0.833 15 L CB -0.613 41.428 42.059 -0.031 0.000 1.102 15 L HN 1.022 nan 8.230 nan 0.000 0.490 16 G N 0.406 109.202 108.800 -0.006 0.000 2.304 16 G HA2 -0.300 3.650 3.960 -0.017 0.000 0.252 16 G HA3 -0.300 3.650 3.960 -0.017 0.000 0.252 16 G C 0.540 175.522 174.900 0.137 0.000 1.014 16 G CA 0.280 45.402 45.100 0.038 0.000 0.619 16 G HN 0.565 nan 8.290 nan 0.000 0.525 17 Q N -0.041 119.802 119.800 0.071 0.000 2.544 17 Q HA 0.674 5.004 4.340 -0.017 0.000 0.194 17 Q C 0.795 176.858 176.000 0.105 0.000 1.104 17 Q CA 0.130 55.971 55.803 0.063 0.000 1.131 17 Q CB 0.346 29.085 28.738 0.002 0.000 1.210 17 Q HN 0.563 nan 8.270 nan 0.000 0.639 18 R N -0.504 120.001 120.500 0.010 0.000 2.711 18 R HA 0.795 5.125 4.340 -0.017 0.000 0.284 18 R C -1.727 174.527 176.300 -0.076 0.000 0.968 18 R CA -0.530 55.554 56.100 -0.026 0.000 0.924 18 R CB 1.287 31.520 30.300 -0.111 0.000 1.162 18 R HN 0.597 nan 8.270 nan 0.000 0.465 19 A N 1.851 124.598 122.820 -0.121 0.000 2.401 19 A HA 0.632 4.942 4.320 -0.017 0.000 0.310 19 A C -1.222 176.262 177.584 -0.166 0.000 1.075 19 A CA -0.639 51.318 52.037 -0.132 0.000 0.746 19 A CB 2.259 21.166 19.000 -0.155 0.000 1.277 19 A HN 0.658 nan 8.150 nan 0.000 0.425 20 T N 3.272 117.748 114.554 -0.130 0.000 3.008 20 T HA 0.386 4.726 4.350 -0.017 0.000 0.328 20 T C -0.517 174.129 174.700 -0.090 0.000 1.020 20 T CA -0.245 61.776 62.100 -0.131 0.000 1.043 20 T CB 0.123 68.937 68.868 -0.091 0.000 1.010 20 T HN 0.450 nan 8.240 nan 0.000 0.466 21 I N 2.434 122.925 120.570 -0.131 0.000 2.428 21 I HA 0.485 4.645 4.170 -0.017 0.000 0.289 21 I C 0.831 177.018 176.117 0.116 0.000 1.019 21 I CA -0.296 61.008 61.300 0.006 0.000 1.351 21 I CB 1.135 39.151 38.000 0.026 0.000 1.412 21 I HN 0.462 nan 8.210 nan 0.000 0.513 22 S N 3.912 119.741 115.700 0.214 0.000 2.704 22 S HA 0.686 5.146 4.470 -0.017 0.000 0.305 22 S C -0.865 173.952 174.600 0.362 0.000 1.107 22 S CA -0.475 57.879 58.200 0.256 0.000 0.993 22 S CB 2.239 65.524 63.200 0.142 0.000 1.110 22 S HN 0.800 nan 8.310 nan 0.000 0.534 23 c N 2.145 120.945 118.600 0.334 0.000 3.018 23 c HA 0.519 5.079 4.570 -0.017 0.000 0.413 23 c C -1.565 172.681 174.090 0.260 0.000 1.015 23 c CA -0.503 55.980 56.329 0.257 0.000 1.233 23 c CB -0.132 42.490 42.510 0.186 0.000 1.630 23 c HN 0.984 nan 8.230 nan 0.000 0.532 24 R N 3.752 124.354 120.500 0.171 0.000 2.599 24 R HA 0.810 5.140 4.340 -0.017 0.000 0.295 24 R C -0.327 176.040 176.300 0.113 0.000 0.963 24 R CA -0.307 55.885 56.100 0.154 0.000 0.883 24 R CB 2.086 32.441 30.300 0.091 0.000 1.171 24 R HN 0.826 nan 8.270 nan 0.000 0.450 25 A N 0.930 123.828 122.820 0.129 0.000 2.294 25 A HA 0.373 4.683 4.320 -0.017 0.000 0.330 25 A C 0.699 178.303 177.584 0.033 0.000 1.133 25 A CA -0.691 51.378 52.037 0.054 0.000 0.836 25 A CB 1.171 20.211 19.000 0.067 0.000 1.190 25 A HN 0.790 nan 8.150 nan 0.000 0.492 26 S N 0.095 115.789 115.700 -0.010 0.000 2.469 26 S HA 0.004 4.464 4.470 -0.017 0.000 0.238 26 S C 0.354 174.960 174.600 0.010 0.000 0.998 26 S CA 1.504 59.702 58.200 -0.004 0.000 0.957 26 S CB -0.314 62.872 63.200 -0.024 0.000 0.764 26 S HN 0.888 nan 8.310 nan 0.000 0.514 27 T N 0.455 115.141 114.554 0.221 0.000 3.293 27 T HA 0.582 4.922 4.350 -0.017 0.000 0.320 27 T C -0.030 174.802 174.700 0.220 0.000 0.995 27 T CA -0.463 61.772 62.100 0.226 0.000 1.041 27 T CB 1.812 70.856 68.868 0.294 0.000 1.058 27 T HN 0.089 nan 8.240 nan 0.000 0.453 28 S N 1.834 117.628 115.700 0.156 0.000 3.961 28 S HA -0.181 4.279 4.470 -0.017 0.000 0.627 28 S C 1.408 176.070 174.600 0.103 0.000 2.148 28 S CA 0.988 59.276 58.200 0.146 0.000 4.099 28 S CB -1.392 61.936 63.200 0.214 0.000 0.219 28 S HN 1.559 nan 8.310 nan 0.000 0.744 29 G N 0.589 109.422 108.800 0.055 0.000 3.678 29 G HA2 0.482 4.431 3.960 -0.017 0.000 0.287 29 G HA3 0.482 4.431 3.960 -0.017 0.000 0.287 29 G C -0.848 173.760 174.900 -0.488 0.000 1.280 29 G CA 0.135 45.107 45.100 -0.213 0.000 1.118 29 G HN 0.400 nan 8.290 nan 0.000 0.563 30 Y N -0.112 120.131 120.300 -0.096 0.000 2.331 30 Y HA 0.399 4.939 4.550 -0.017 0.000 0.326 30 Y C 0.209 175.875 175.900 -0.391 0.000 1.020 30 Y CA -0.948 57.014 58.100 -0.230 0.000 1.136 30 Y CB 1.943 40.230 38.460 -0.288 0.000 1.157 30 Y HN -0.010 nan 8.280 nan 0.000 0.444 31 S N 3.721 119.336 115.700 -0.141 0.000 2.405 31 S HA 0.123 4.583 4.470 -0.017 0.000 0.291 31 S C -0.193 174.225 174.600 -0.304 0.000 1.137 31 S CA -0.618 57.512 58.200 -0.116 0.000 1.061 31 S CB -0.340 62.959 63.200 0.164 0.000 1.001 31 S HN 0.506 nan 8.310 nan 0.000 0.507 32 H N 4.226 123.234 119.070 -0.103 0.000 2.998 32 H HA 0.250 4.796 4.556 -0.017 0.000 0.241 32 H C 0.150 175.222 175.328 -0.425 0.000 1.852 32 H CA -0.025 55.921 56.048 -0.171 0.000 1.419 32 H CB -0.898 28.826 29.762 -0.063 0.000 1.793 32 H HN 0.522 nan 8.280 nan 0.000 0.553 33 I N -1.715 118.444 120.570 -0.685 0.000 2.969 33 I HA 0.489 4.649 4.170 -0.017 0.000 0.307 33 I C -0.693 174.755 176.117 -1.115 0.000 1.149 33 I CA -0.859 59.944 61.300 -0.828 0.000 1.008 33 I CB 2.745 40.224 38.000 -0.868 0.000 1.232 33 I HN 0.072 nan 8.210 nan 0.000 0.435 34 H N 1.118 119.983 119.070 -0.341 0.000 2.980 34 H HA 0.460 5.005 4.556 -0.017 0.000 0.367 34 H C -2.045 172.969 175.328 -0.523 0.000 1.206 34 H CA -0.594 55.275 56.048 -0.298 0.000 1.126 34 H CB 1.824 31.432 29.762 -0.256 0.000 1.838 34 H HN 0.712 nan 8.280 nan 0.000 0.552 35 W N 1.131 122.275 121.300 -0.259 0.000 2.957 35 W HA 0.461 5.110 4.660 -0.019 0.000 0.336 35 W C -1.283 175.045 176.519 -0.318 0.000 1.087 35 W CA -0.481 56.793 57.345 -0.119 0.000 1.235 35 W CB 1.293 30.768 29.460 0.025 0.000 1.399 35 W HN 0.371 nan 8.180 nan 0.000 0.480 36 Y N 1.139 121.721 120.300 0.469 0.000 2.499 36 Y HA 0.399 4.939 4.550 -0.017 0.000 0.347 36 Y C -0.165 175.941 175.900 0.343 0.000 0.987 36 Y CA -1.416 56.887 58.100 0.339 0.000 1.044 36 Y CB 2.257 40.901 38.460 0.306 0.000 1.245 36 Y HN 0.305 nan 8.280 nan 0.000 0.461 37 Q N 2.711 122.699 119.800 0.312 0.000 2.325 37 Q HA 0.341 4.671 4.340 -0.017 0.000 0.262 37 Q C -1.371 174.661 176.000 0.054 0.000 0.968 37 Q CA -0.835 54.972 55.803 0.007 0.000 0.877 37 Q CB 1.446 30.169 28.738 -0.025 0.000 1.253 37 Q HN 0.789 nan 8.270 nan 0.000 0.448 38 Q N 4.094 123.906 119.800 0.019 0.000 2.394 38 Q HA 0.259 4.589 4.340 -0.017 0.000 0.259 38 Q C -0.949 175.043 176.000 -0.014 0.000 1.021 38 Q CA -0.795 55.052 55.803 0.073 0.000 0.805 38 Q CB 0.861 29.718 28.738 0.197 0.000 1.226 38 Q HN 0.391 nan 8.270 nan 0.000 0.476 39 K N 3.733 124.123 120.400 -0.016 0.000 2.286 39 K HA 0.085 4.395 4.320 -0.017 0.000 0.256 39 K C -1.725 174.878 176.600 0.005 0.000 0.999 39 K CA -1.657 54.620 56.287 -0.017 0.000 0.908 39 K CB -0.068 32.431 32.500 -0.001 0.000 0.981 39 K HN 0.454 nan 8.250 nan 0.000 0.500 40 P HA -0.256 nan 4.420 nan 0.000 0.227 40 P C 0.523 177.838 177.300 0.026 0.000 1.106 40 P CA 2.358 65.473 63.100 0.024 0.000 0.998 40 P CB 0.158 31.869 31.700 0.019 0.000 0.769 41 G N -2.908 105.901 108.800 0.016 0.000 4.683 41 G HA2 0.269 4.219 3.960 -0.017 0.000 0.273 41 G HA3 0.269 4.219 3.960 -0.017 0.000 0.273 41 G C -0.281 174.620 174.900 0.002 0.000 1.065 41 G CA -0.071 45.035 45.100 0.011 0.000 0.837 41 G HN 0.170 nan 8.290 nan 0.000 0.526 42 Q N 0.728 120.530 119.800 0.003 0.000 2.306 42 Q HA 0.538 4.868 4.340 -0.017 0.000 0.269 42 Q C -2.201 173.794 176.000 -0.008 0.000 1.053 42 Q CA -1.721 54.081 55.803 -0.002 0.000 0.879 42 Q CB 2.311 31.051 28.738 0.004 0.000 1.344 42 Q HN 0.110 nan 8.270 nan 0.000 0.464 43 P HA 0.118 nan 4.420 nan 0.000 0.271 43 P C -2.517 174.778 177.300 -0.008 0.000 1.233 43 P CA -1.046 62.036 63.100 -0.031 0.000 0.789 43 P CB -0.362 31.318 31.700 -0.034 0.000 0.951 44 P HA 0.124 nan 4.420 nan 0.000 0.266 44 P C -0.221 177.156 177.300 0.128 0.000 1.195 44 P CA 0.462 63.594 63.100 0.053 0.000 0.768 44 P CB 0.309 31.960 31.700 -0.080 0.000 0.838 45 K N 3.203 123.718 120.400 0.192 0.000 2.274 45 K HA 0.354 4.664 4.320 -0.017 0.000 0.262 45 K C -0.739 176.020 176.600 0.265 0.000 0.961 45 K CA -0.963 55.428 56.287 0.173 0.000 0.833 45 K CB 0.604 33.150 32.500 0.077 0.000 1.102 45 K HN 0.245 nan 8.250 nan 0.000 0.436 46 L N 5.526 126.898 121.223 0.249 0.000 2.453 46 L HA 0.095 4.425 4.340 -0.017 0.000 0.272 46 L C -0.004 176.881 176.870 0.026 0.000 1.182 46 L CA 0.690 55.589 54.840 0.098 0.000 0.858 46 L CB 0.477 42.608 42.059 0.121 0.000 1.120 46 L HN 0.885 nan 8.230 nan 0.000 0.474 47 L N 4.760 125.967 121.223 -0.025 0.000 2.519 47 L HA 0.385 4.715 4.340 -0.017 0.000 0.194 47 L C 0.034 176.906 176.870 0.003 0.000 1.072 47 L CA 0.070 54.864 54.840 -0.076 0.000 0.845 47 L CB 0.305 42.294 42.059 -0.117 0.000 1.138 47 L HN 0.463 nan 8.230 nan 0.000 0.487 48 I N -0.569 120.047 120.570 0.076 0.000 2.656 48 I HA 0.228 4.388 4.170 -0.017 0.000 0.292 48 I C -1.475 174.742 176.117 0.166 0.000 1.144 48 I CA -0.763 60.590 61.300 0.089 0.000 1.038 48 I CB 2.447 40.533 38.000 0.145 0.000 1.244 48 I HN -0.046 nan 8.210 nan 0.000 0.420 49 Y N 4.483 124.845 120.300 0.103 0.000 2.524 49 Y HA 0.762 5.302 4.550 -0.017 0.000 0.344 49 Y C -0.039 175.906 175.900 0.075 0.000 1.012 49 Y CA -1.824 56.389 58.100 0.188 0.000 1.068 49 Y CB 0.947 39.545 38.460 0.230 0.000 1.249 49 Y HN 0.410 nan 8.280 nan 0.000 0.468 50 L N 1.983 123.274 121.223 0.113 0.000 3.677 50 L HA -0.281 4.049 4.340 -0.017 0.000 0.464 50 L C 1.202 178.043 176.870 -0.048 0.000 1.278 50 L CA 1.422 56.269 54.840 0.012 0.000 0.806 50 L CB -1.592 40.617 42.059 0.250 0.000 1.610 50 L HN 1.538 nan 8.230 nan 0.000 0.867 51 A N -1.970 120.791 122.820 -0.098 0.000 4.021 51 A HA -0.419 3.891 4.320 -0.017 0.000 0.245 51 A C 1.763 179.408 177.584 0.103 0.000 0.552 51 A CA 2.916 54.983 52.037 0.050 0.000 1.122 51 A CB -1.806 17.268 19.000 0.124 0.000 1.249 51 A HN 1.617 nan 8.150 nan 0.000 0.655 52 S N -1.862 113.838 115.700 -0.000 0.000 2.651 52 S HA 0.497 4.957 4.470 -0.017 0.000 0.259 52 S C 0.397 174.923 174.600 -0.124 0.000 1.073 52 S CA 0.246 58.426 58.200 -0.032 0.000 1.090 52 S CB 0.013 63.196 63.200 -0.029 0.000 1.042 52 S HN 0.638 nan 8.310 nan 0.000 0.581 53 I N 3.110 123.520 120.570 -0.266 0.000 2.474 53 I HA 0.249 4.409 4.170 -0.017 0.000 0.287 53 I C -0.197 175.626 176.117 -0.491 0.000 1.048 53 I CA -0.464 60.561 61.300 -0.457 0.000 1.383 53 I CB 0.766 38.282 38.000 -0.807 0.000 1.412 53 I HN 0.088 nan 8.210 nan 0.000 0.531 54 L N 4.531 125.582 121.223 -0.286 0.000 2.334 54 L HA 0.292 4.622 4.340 -0.017 0.000 0.277 54 L C 0.213 177.057 176.870 -0.043 0.000 1.075 54 L CA -0.551 54.212 54.840 -0.128 0.000 0.804 54 L CB 1.391 43.430 42.059 -0.033 0.000 1.174 54 L HN 0.574 nan 8.230 nan 0.000 0.438 55 E N 1.836 122.077 120.200 0.067 0.000 2.316 55 E HA 0.090 4.430 4.350 -0.017 0.000 0.275 55 E C -0.647 176.014 176.600 0.102 0.000 1.029 55 E CA -0.128 56.382 56.400 0.185 0.000 0.871 55 E CB 1.039 30.839 29.700 0.167 0.000 1.022 55 E HN 0.418 nan 8.360 nan 0.000 0.418 56 S N 3.149 118.918 115.700 0.114 0.000 2.516 56 S HA 0.435 4.895 4.470 -0.017 0.000 0.282 56 S C 0.960 175.592 174.600 0.055 0.000 1.286 56 S CA 0.557 58.800 58.200 0.072 0.000 1.066 56 S CB 0.539 63.781 63.200 0.071 0.000 0.884 56 S HN 0.844 nan 8.310 nan 0.000 0.491 57 G N 1.702 110.528 108.800 0.042 0.000 2.376 57 G HA2 -0.251 3.699 3.960 -0.017 0.000 0.208 57 G HA3 -0.251 3.699 3.960 -0.017 0.000 0.208 57 G C 0.203 175.120 174.900 0.028 0.000 1.032 57 G CA -0.247 44.873 45.100 0.033 0.000 0.641 57 G HN 1.437 nan 8.290 nan 0.000 0.503 58 V N 1.288 121.213 119.914 0.018 0.000 2.508 58 V HA 0.650 4.760 4.120 -0.017 0.000 0.281 58 V C -1.052 175.078 176.094 0.059 0.000 1.041 58 V CA -1.403 60.893 62.300 -0.007 0.000 1.016 58 V CB 0.879 32.644 31.823 -0.097 0.000 0.984 58 V HN 0.414 nan 8.190 nan 0.000 0.478 59 P HA 0.176 nan 4.420 nan 0.000 0.270 59 P C 0.474 177.872 177.300 0.163 0.000 1.223 59 P CA 0.030 63.207 63.100 0.128 0.000 0.785 59 P CB 1.344 33.126 31.700 0.135 0.000 0.923 60 A N 2.716 125.585 122.820 0.082 0.000 2.263 60 A HA -0.105 4.205 4.320 -0.017 0.000 0.205 60 A C 1.695 179.286 177.584 0.011 0.000 1.226 60 A CA 0.291 52.358 52.037 0.051 0.000 0.810 60 A CB -0.963 18.047 19.000 0.016 0.000 0.784 60 A HN 0.617 nan 8.150 nan 0.000 0.486 61 R N -1.868 118.627 120.500 -0.010 0.000 2.317 61 R HA 0.224 4.554 4.340 -0.017 0.000 0.208 61 R C -0.801 175.314 176.300 -0.308 0.000 0.914 61 R CA -0.235 55.760 56.100 -0.175 0.000 1.060 61 R CB -0.207 29.933 30.300 -0.268 0.000 1.015 61 R HN 0.341 nan 8.270 nan 0.000 0.498 62 F N 1.857 121.755 119.950 -0.086 0.000 2.411 62 F HA 0.295 4.811 4.527 -0.018 0.000 0.350 62 F C 0.183 175.906 175.800 -0.129 0.000 1.114 62 F CA -0.111 57.819 58.000 -0.118 0.000 1.135 62 F CB 1.749 40.701 39.000 -0.080 0.000 1.120 62 F HN -0.089 nan 8.300 nan 0.000 0.495 63 S N 1.503 117.167 115.700 -0.060 0.000 2.547 63 S HA 0.771 5.231 4.470 -0.017 0.000 0.281 63 S C -0.202 174.318 174.600 -0.132 0.000 1.118 63 S CA -0.996 57.159 58.200 -0.074 0.000 0.947 63 S CB 1.839 64.985 63.200 -0.089 0.000 1.053 63 S HN 0.846 nan 8.310 nan 0.000 0.482 64 G N 1.017 109.764 108.800 -0.088 0.000 2.420 64 G HA2 0.690 4.640 3.960 -0.017 0.000 0.331 64 G HA3 0.690 4.640 3.960 -0.017 0.000 0.331 64 G C -0.918 173.990 174.900 0.014 0.000 1.168 64 G CA -0.622 44.434 45.100 -0.073 0.000 0.936 64 G HN 0.666 nan 8.290 nan 0.000 0.479 65 S N -1.189 114.555 115.700 0.074 0.000 2.618 65 S HA 0.970 5.430 4.470 -0.017 0.000 0.277 65 S C -0.012 174.647 174.600 0.098 0.000 1.138 65 S CA -0.114 58.115 58.200 0.048 0.000 0.844 65 S CB 1.956 65.142 63.200 -0.023 0.000 1.127 65 S HN 2.179 nan 8.310 nan 0.000 0.474 66 G N 0.416 109.201 108.800 -0.025 0.000 2.357 66 G HA2 0.388 4.338 3.960 -0.017 0.000 0.643 66 G HA3 0.388 4.338 3.960 -0.017 0.000 0.643 66 G C -1.350 173.372 174.900 -0.297 0.000 1.358 66 G CA -0.600 44.312 45.100 -0.313 0.000 0.986 66 G HN 1.067 nan 8.290 nan 0.000 0.620 67 S N -0.781 114.564 115.700 -0.591 0.000 2.537 67 S HA 0.883 5.343 4.470 -0.017 0.000 0.271 67 S C 0.944 175.401 174.600 -0.238 0.000 1.148 67 S CA 0.776 58.853 58.200 -0.205 0.000 0.868 67 S CB 1.308 64.444 63.200 -0.106 0.000 1.115 67 S HN 2.830 nan 8.310 nan 0.000 0.461 68 G N 2.414 111.272 108.800 0.097 0.000 2.675 68 G HA2 -0.412 3.538 3.960 -0.017 0.000 0.312 68 G HA3 -0.412 3.538 3.960 -0.017 0.000 0.312 68 G C 1.094 176.168 174.900 0.290 0.000 1.186 68 G CA 1.768 46.950 45.100 0.137 0.000 0.965 68 G HN 1.503 nan 8.290 nan 0.000 0.548 69 T N -1.752 112.867 114.554 0.108 0.000 3.039 69 T HA 0.372 4.712 4.350 -0.017 0.000 0.250 69 T C 0.575 175.327 174.700 0.086 0.000 1.052 69 T CA 1.386 63.579 62.100 0.155 0.000 1.125 69 T CB 0.237 69.141 68.868 0.059 0.000 0.908 69 T HN 0.486 nan 8.240 nan 0.000 0.473 70 D N 0.706 120.926 120.400 -0.299 0.000 2.193 70 D HA 0.647 5.277 4.640 -0.017 0.000 0.244 70 D C -1.135 174.638 176.300 -0.879 0.000 1.064 70 D CA -0.284 53.520 54.000 -0.326 0.000 0.845 70 D CB 0.977 41.640 40.800 -0.229 0.000 1.148 70 D HN 0.204 nan 8.370 nan 0.000 0.464 71 F N 0.193 120.210 119.950 0.112 0.000 2.664 71 F HA 0.680 5.197 4.527 -0.018 0.000 0.317 71 F C -0.059 175.895 175.800 0.257 0.000 1.108 71 F CA -0.595 57.518 58.000 0.188 0.000 0.957 71 F CB 2.516 41.656 39.000 0.234 0.000 1.365 71 F HN 0.031 nan 8.300 nan 0.000 0.475 72 T N 2.038 116.843 114.554 0.419 0.000 3.159 72 T HA 0.488 4.828 4.350 -0.017 0.000 0.343 72 T C -2.093 172.487 174.700 -0.201 0.000 1.364 72 T CA -0.473 61.709 62.100 0.136 0.000 1.102 72 T CB 1.915 70.791 68.868 0.013 0.000 1.263 72 T HN 0.535 nan 8.240 nan 0.000 0.477 73 L N 3.314 124.174 121.223 -0.604 0.000 2.341 73 L HA 0.706 5.036 4.340 -0.017 0.000 0.278 73 L C -0.897 175.675 176.870 -0.496 0.000 1.005 73 L CA -0.276 54.020 54.840 -0.906 0.000 0.818 73 L CB 1.294 42.410 42.059 -1.570 0.000 1.259 73 L HN 0.513 nan 8.230 nan 0.000 0.418 74 N N 5.873 124.350 118.700 -0.372 0.000 2.321 74 N HA 0.586 5.316 4.740 -0.017 0.000 0.299 74 N C -1.335 173.943 175.510 -0.386 0.000 1.048 74 N CA -0.292 52.581 53.050 -0.295 0.000 0.836 74 N CB 2.377 40.746 38.487 -0.196 0.000 1.269 74 N HN 0.540 nan 8.380 nan 0.000 0.486 75 I N 1.837 122.157 120.570 -0.417 0.000 2.468 75 I HA 0.261 4.421 4.170 -0.017 0.000 0.285 75 I C -0.958 174.965 176.117 -0.324 0.000 1.039 75 I CA -0.613 60.314 61.300 -0.622 0.000 1.074 75 I CB 1.485 39.041 38.000 -0.739 0.000 1.228 75 I HN 0.511 nan 8.210 nan 0.000 0.436 76 H N 7.648 126.507 119.070 -0.351 0.000 3.099 76 H HA 0.449 4.994 4.556 -0.017 0.000 0.342 76 H C -3.112 172.100 175.328 -0.193 0.000 1.054 76 H CA -1.295 54.618 56.048 -0.225 0.000 1.328 76 H CB 2.718 32.380 29.762 -0.168 0.000 1.876 76 H HN 0.279 nan 8.280 nan 0.000 0.495 77 P HA 0.164 nan 4.420 nan 0.000 0.286 77 P C -0.606 176.541 177.300 -0.255 0.000 1.269 77 P CA -0.500 62.304 63.100 -0.493 0.000 0.787 77 P CB 1.853 33.281 31.700 -0.454 0.000 0.920 78 V N 4.423 124.248 119.914 -0.149 0.000 2.485 78 V HA 0.026 4.136 4.120 -0.017 0.000 0.287 78 V C 0.994 177.042 176.094 -0.076 0.000 1.022 78 V CA 0.447 62.674 62.300 -0.122 0.000 1.067 78 V CB -0.512 31.263 31.823 -0.080 0.000 0.967 78 V HN 0.557 nan 8.190 nan 0.000 0.479 79 E N 3.736 123.902 120.200 -0.057 0.000 2.222 79 E HA 0.256 4.596 4.350 -0.017 0.000 0.267 79 E C 0.782 177.382 176.600 0.000 0.000 0.963 79 E CA -0.644 55.738 56.400 -0.029 0.000 0.837 79 E CB 1.279 30.965 29.700 -0.022 0.000 1.183 79 E HN 0.749 nan 8.360 nan 0.000 0.403 80 E N 2.078 122.273 120.200 -0.008 0.000 2.171 80 E HA -0.269 4.071 4.350 -0.017 0.000 0.197 80 E C 0.972 177.580 176.600 0.014 0.000 0.997 80 E CA 1.279 57.674 56.400 -0.009 0.000 0.810 80 E CB -0.191 29.492 29.700 -0.028 0.000 0.738 80 E HN 0.517 nan 8.360 nan 0.000 0.467 81 E N 1.633 121.851 120.200 0.030 0.000 2.396 81 E HA -0.159 4.181 4.350 -0.017 0.000 0.200 81 E C 0.501 177.164 176.600 0.106 0.000 1.023 81 E CA 0.872 57.305 56.400 0.055 0.000 0.857 81 E CB -0.272 29.465 29.700 0.062 0.000 0.775 81 E HN 0.483 nan 8.360 nan 0.000 0.525 82 D N 0.945 121.429 120.400 0.140 0.000 2.424 82 D HA 0.172 4.802 4.640 -0.017 0.000 0.220 82 D C 0.045 176.498 176.300 0.256 0.000 1.150 82 D CA -0.049 54.106 54.000 0.259 0.000 0.831 82 D CB 0.353 41.360 40.800 0.345 0.000 0.981 82 D HN 0.085 nan 8.370 nan 0.000 0.500 83 A N 1.202 124.106 122.820 0.141 0.000 2.770 83 A HA 0.484 4.794 4.320 -0.017 0.000 0.292 83 A C 0.488 178.126 177.584 0.090 0.000 1.604 83 A CA 0.092 52.200 52.037 0.118 0.000 1.271 83 A CB -0.377 18.654 19.000 0.051 0.000 1.075 83 A HN 0.269 nan 8.150 nan 0.000 0.573 84 A N 1.838 124.715 122.820 0.096 0.000 2.534 84 A HA 0.889 5.199 4.320 -0.017 0.000 0.300 84 A C -0.140 177.352 177.584 -0.153 0.000 1.223 84 A CA -0.470 51.527 52.037 -0.066 0.000 0.666 84 A CB 0.616 19.507 19.000 -0.181 0.000 1.316 84 A HN 0.556 nan 8.150 nan 0.000 0.468 85 T N 0.507 114.902 114.554 -0.266 0.000 2.855 85 T HA 0.631 4.971 4.350 -0.017 0.000 0.281 85 T C -1.609 172.814 174.700 -0.462 0.000 1.007 85 T CA 0.198 62.163 62.100 -0.225 0.000 1.009 85 T CB 0.614 69.424 68.868 -0.097 0.000 0.983 85 T HN 0.338 nan 8.240 nan 0.000 0.455 86 Y N 1.475 121.746 120.300 -0.048 0.000 2.341 86 Y HA 0.547 5.086 4.550 -0.018 0.000 0.338 86 Y C -0.614 175.257 175.900 -0.048 0.000 0.965 86 Y CA -0.989 57.176 58.100 0.109 0.000 1.108 86 Y CB 1.104 39.715 38.460 0.251 0.000 1.180 86 Y HN 0.588 nan 8.280 nan 0.000 0.458 87 Y N 1.690 122.274 120.300 0.473 0.000 2.468 87 Y HA 0.626 5.166 4.550 -0.017 0.000 0.342 87 Y C -0.006 176.013 175.900 0.198 0.000 1.021 87 Y CA -1.287 57.031 58.100 0.362 0.000 1.079 87 Y CB 1.561 40.282 38.460 0.435 0.000 1.226 87 Y HN 0.688 nan 8.280 nan 0.000 0.460 88 c N 1.311 119.920 118.600 0.016 0.000 2.561 88 c HA 0.800 5.360 4.570 -0.017 0.000 0.319 88 c C -0.870 173.057 174.090 -0.271 0.000 1.198 88 c CA -0.826 55.178 56.329 -0.543 0.000 1.665 88 c CB 1.349 43.166 42.510 -1.154 0.000 2.258 88 c HN 0.872 nan 8.230 nan 0.000 0.493 89 Q N 2.174 121.767 119.800 -0.345 0.000 2.305 89 Q HA 0.373 4.703 4.340 -0.017 0.000 0.271 89 Q C -1.177 174.724 176.000 -0.165 0.000 1.046 89 Q CA -0.162 55.396 55.803 -0.409 0.000 0.798 89 Q CB 1.734 30.071 28.738 -0.669 0.000 1.286 89 Q HN 1.074 nan 8.270 nan 0.000 0.435 90 H N 1.101 120.035 119.070 -0.227 0.000 2.517 90 H HA 0.525 5.071 4.556 -0.017 0.000 0.346 90 H C -0.692 174.619 175.328 -0.028 0.000 1.222 90 H CA -0.148 55.809 56.048 -0.152 0.000 1.314 90 H CB 1.613 31.290 29.762 -0.142 0.000 1.609 90 H HN 0.564 nan 8.280 nan 0.000 0.571 91 S N 0.979 116.456 115.700 -0.372 0.000 3.025 91 S HA 0.123 4.583 4.470 -0.017 0.000 0.251 91 S C 1.142 175.455 174.600 -0.478 0.000 0.954 91 S CA -0.701 57.231 58.200 -0.447 0.000 1.092 91 S CB 0.277 63.407 63.200 -0.115 0.000 1.079 91 S HN 0.613 nan 8.310 nan 0.000 0.543 92 R N 2.178 122.399 120.500 -0.466 0.000 2.115 92 R HA 0.182 4.512 4.340 -0.017 0.000 0.230 92 R C 0.267 176.404 176.300 -0.272 0.000 1.111 92 R CA 1.615 57.587 56.100 -0.213 0.000 0.976 92 R CB -0.144 30.248 30.300 0.154 0.000 0.870 92 R HN 0.718 nan 8.270 nan 0.000 0.445 93 E N -3.000 117.015 120.200 -0.307 0.000 2.447 93 E HA 0.218 4.558 4.350 -0.017 0.000 0.279 93 E C -1.489 174.955 176.600 -0.260 0.000 1.053 93 E CA -0.926 55.327 56.400 -0.245 0.000 0.840 93 E CB 0.689 30.390 29.700 0.003 0.000 1.409 93 E HN -0.144 nan 8.360 nan 0.000 0.461 94 Y N 1.543 121.827 120.300 -0.027 0.000 2.313 94 Y HA 0.343 4.882 4.550 -0.017 0.000 0.332 94 Y C -1.724 174.202 175.900 0.045 0.000 1.071 94 Y CA -2.144 55.951 58.100 -0.007 0.000 1.169 94 Y CB 0.336 38.786 38.460 -0.016 0.000 1.192 94 Y HN 0.274 nan 8.280 nan 0.000 0.487 95 P HA 0.318 nan 4.420 nan 0.000 0.282 95 P C -1.027 176.433 177.300 0.268 0.000 1.259 95 P CA -0.585 62.670 63.100 0.258 0.000 0.826 95 P CB 1.588 33.385 31.700 0.161 0.000 1.064 96 L N 1.982 123.336 121.223 0.219 0.000 2.401 96 L HA 0.185 4.515 4.340 -0.017 0.000 0.283 96 L C 1.004 178.023 176.870 0.248 0.000 1.151 96 L CA -0.145 54.769 54.840 0.122 0.000 0.942 96 L CB -0.401 41.717 42.059 0.097 0.000 1.283 96 L HN 0.501 nan 8.230 nan 0.000 0.442 97 T N -1.206 113.544 114.554 0.328 0.000 2.867 97 T HA 0.589 4.929 4.350 -0.017 0.000 0.282 97 T C -0.263 174.546 174.700 0.182 0.000 1.000 97 T CA -0.581 61.710 62.100 0.317 0.000 1.042 97 T CB 1.402 70.395 68.868 0.209 0.000 0.973 97 T HN 0.033 nan 8.240 nan 0.000 0.465 98 F N 0.833 120.837 119.950 0.091 0.000 2.403 98 F HA 0.669 5.186 4.527 -0.017 0.000 0.326 98 F C 1.221 177.084 175.800 0.105 0.000 1.081 98 F CA -0.485 57.569 58.000 0.090 0.000 1.041 98 F CB 1.089 40.105 39.000 0.027 0.000 1.234 98 F HN 0.968 nan 8.300 nan 0.000 0.503 99 G N -0.171 108.798 108.800 0.282 0.000 2.488 99 G HA2 0.483 4.433 3.960 -0.017 0.000 0.318 99 G HA3 0.483 4.433 3.960 -0.017 0.000 0.318 99 G C 0.415 175.508 174.900 0.322 0.000 1.188 99 G CA -0.322 44.903 45.100 0.209 0.000 0.944 99 G HN 0.862 nan 8.290 nan 0.000 0.495 100 A N -0.834 122.113 122.820 0.211 0.000 2.172 100 A HA 0.479 4.789 4.320 -0.017 0.000 0.216 100 A C 1.488 179.158 177.584 0.144 0.000 1.154 100 A CA 1.550 53.709 52.037 0.203 0.000 0.701 100 A CB -0.870 18.206 19.000 0.127 0.000 0.789 100 A HN 2.562 nan 8.150 nan 0.000 0.465 101 G N -2.544 106.245 108.800 -0.018 0.000 2.911 101 G HA2 0.141 4.091 3.960 -0.017 0.000 0.686 101 G HA3 0.141 4.091 3.960 -0.017 0.000 0.686 101 G C -0.534 174.317 174.900 -0.081 0.000 1.136 101 G CA -0.336 44.553 45.100 -0.351 0.000 0.764 101 G HN 0.607 nan 8.290 nan 0.000 0.626 102 T N 2.790 117.338 114.554 -0.010 0.000 2.833 102 T HA 0.526 4.866 4.350 -0.017 0.000 0.297 102 T C 0.139 174.921 174.700 0.137 0.000 1.015 102 T CA -0.486 61.677 62.100 0.105 0.000 0.963 102 T CB 1.329 70.308 68.868 0.186 0.000 0.955 102 T HN 0.615 nan 8.240 nan 0.000 0.449 103 E N 2.241 122.502 120.200 0.102 0.000 2.331 103 E HA 0.459 4.799 4.350 -0.017 0.000 0.272 103 E C -0.590 176.115 176.600 0.174 0.000 1.036 103 E CA -0.462 56.012 56.400 0.122 0.000 0.864 103 E CB 1.340 31.093 29.700 0.089 0.000 1.035 103 E HN 0.410 nan 8.360 nan 0.000 0.408 104 L N 2.289 123.648 121.223 0.227 0.000 2.325 104 L HA 0.392 4.722 4.340 -0.017 0.000 0.278 104 L C -0.726 176.243 176.870 0.165 0.000 1.023 104 L CA -0.469 54.493 54.840 0.203 0.000 0.811 104 L CB 1.251 43.482 42.059 0.287 0.000 1.249 104 L HN 0.456 nan 8.230 nan 0.000 0.431 105 E N 4.482 124.768 120.200 0.144 0.000 2.246 105 E HA 0.301 4.641 4.350 -0.017 0.000 0.266 105 E C -1.633 175.042 176.600 0.125 0.000 0.880 105 E CA -0.746 55.753 56.400 0.166 0.000 0.762 105 E CB 1.965 31.778 29.700 0.189 0.000 1.180 105 E HN 0.495 nan 8.360 nan 0.000 0.416 106 L N 4.308 125.581 121.223 0.084 0.000 2.281 106 L HA 0.276 4.606 4.340 -0.017 0.000 0.285 106 L C 0.842 177.684 176.870 -0.047 0.000 1.074 106 L CA 0.023 54.870 54.840 0.012 0.000 0.817 106 L CB 0.640 42.679 42.059 -0.034 0.000 1.168 106 L HN 0.236 nan 8.230 nan 0.000 0.434 107 K N 4.272 124.656 120.400 -0.026 0.000 2.258 107 K HA 0.440 4.750 4.320 -0.017 0.000 0.264 107 K C -0.107 176.368 176.600 -0.208 0.000 1.007 107 K CA -0.430 55.828 56.287 -0.050 0.000 0.941 107 K CB 1.030 33.555 32.500 0.042 0.000 0.966 107 K HN 0.475 nan 8.250 nan 0.000 0.480 108 R N 0.149 120.443 120.500 -0.344 0.000 2.762 108 R HA 0.398 4.728 4.340 -0.017 0.000 0.271 108 R C -1.628 174.601 176.300 -0.119 0.000 1.038 108 R CA -0.573 55.324 56.100 -0.337 0.000 0.906 108 R CB 1.360 31.271 30.300 -0.648 0.000 1.259 108 R HN 0.701 nan 8.270 nan 0.000 0.457 109 A N 1.140 123.947 122.820 -0.022 0.000 2.351 109 A HA 0.298 4.608 4.320 -0.017 0.000 0.257 109 A C -0.707 177.021 177.584 0.241 0.000 1.087 109 A CA -0.247 51.849 52.037 0.099 0.000 0.798 109 A CB 0.069 19.113 19.000 0.073 0.000 1.033 109 A HN 0.611 nan 8.150 nan 0.000 0.488 110 D N 0.508 121.073 120.400 0.275 0.000 2.455 110 D HA 0.452 5.082 4.640 -0.017 0.000 0.241 110 D C 0.063 176.546 176.300 0.304 0.000 1.138 110 D CA 1.230 55.438 54.000 0.346 0.000 0.877 110 D CB 0.945 41.878 40.800 0.221 0.000 1.187 110 D HN 0.731 nan 8.370 nan 0.000 0.451 111 A N 0.937 123.987 122.820 0.383 0.000 2.422 111 A HA 0.724 5.034 4.320 -0.017 0.000 0.302 111 A C -0.653 177.112 177.584 0.302 0.000 1.041 111 A CA -0.716 51.493 52.037 0.288 0.000 0.708 111 A CB 1.588 20.744 19.000 0.260 0.000 1.257 111 A HN 0.554 nan 8.150 nan 0.000 0.414 112 A N 3.171 126.113 122.820 0.202 0.000 2.295 112 A HA 0.888 5.198 4.320 -0.017 0.000 0.318 112 A C -2.455 175.172 177.584 0.070 0.000 1.134 112 A CA -1.708 50.403 52.037 0.123 0.000 0.827 112 A CB 0.221 19.298 19.000 0.128 0.000 1.136 112 A HN 0.632 nan 8.150 nan 0.000 0.493 113 P HA 0.240 nan 4.420 nan 0.000 0.278 113 P C -0.655 176.675 177.300 0.050 0.000 1.238 113 P CA 0.020 63.154 63.100 0.055 0.000 0.794 113 P CB 0.895 32.502 31.700 -0.155 0.000 0.955 114 T N 1.972 116.581 114.554 0.092 0.000 2.910 114 T HA 0.284 4.624 4.350 -0.017 0.000 0.323 114 T C 0.467 175.207 174.700 0.067 0.000 1.091 114 T CA -0.475 61.663 62.100 0.064 0.000 0.960 114 T CB -0.112 68.799 68.868 0.072 0.000 1.024 114 T HN 0.288 nan 8.240 nan 0.000 0.509 115 V N 1.977 121.903 119.914 0.019 0.000 2.686 115 V HA 0.697 4.807 4.120 -0.017 0.000 0.295 115 V C 0.118 176.219 176.094 0.011 0.000 1.055 115 V CA -0.463 61.837 62.300 0.000 0.000 1.050 115 V CB 1.117 32.896 31.823 -0.073 0.000 0.984 115 V HN 0.690 nan 8.190 nan 0.000 0.482 116 S N 4.756 120.477 115.700 0.035 0.000 2.538 116 S HA 0.730 5.190 4.470 -0.017 0.000 0.288 116 S C -0.625 173.838 174.600 -0.228 0.000 1.108 116 S CA -0.476 57.692 58.200 -0.053 0.000 0.971 116 S CB 1.637 64.947 63.200 0.183 0.000 1.041 116 S HN 0.907 nan 8.310 nan 0.000 0.483 117 I N 2.661 122.949 120.570 -0.469 0.000 2.509 117 I HA 0.607 4.767 4.170 -0.017 0.000 0.293 117 I C -1.894 173.729 176.117 -0.823 0.000 1.020 117 I CA -0.977 60.089 61.300 -0.390 0.000 1.088 117 I CB 1.059 39.009 38.000 -0.084 0.000 1.267 117 I HN 0.534 nan 8.210 nan 0.000 0.430 118 F N 7.249 127.079 119.950 -0.200 0.000 2.493 118 F HA 0.554 5.069 4.527 -0.018 0.000 0.329 118 F C -2.189 173.367 175.800 -0.407 0.000 1.126 118 F CA -2.168 55.657 58.000 -0.293 0.000 0.937 118 F CB 1.361 40.229 39.000 -0.220 0.000 1.146 118 F HN 0.257 nan 8.300 nan 0.000 0.442 119 P HA 0.063 nan 4.420 nan 0.000 0.272 119 P C -2.472 174.746 177.300 -0.136 0.000 1.248 119 P CA -0.613 62.277 63.100 -0.350 0.000 0.799 119 P CB -0.059 31.467 31.700 -0.290 0.000 0.997 120 P HA 0.087 nan 4.420 nan 0.000 0.278 120 P C -0.690 176.536 177.300 -0.124 0.000 1.258 120 P CA -0.210 62.766 63.100 -0.207 0.000 0.811 120 P CB 0.657 32.119 31.700 -0.398 0.000 1.063 121 S N -0.274 115.364 115.700 -0.104 0.000 2.632 121 S HA 0.154 4.614 4.470 -0.017 0.000 0.271 121 S C 1.579 176.146 174.600 -0.056 0.000 1.260 121 S CA -0.061 58.101 58.200 -0.063 0.000 1.010 121 S CB 0.288 63.455 63.200 -0.055 0.000 0.965 121 S HN 0.542 nan 8.310 nan 0.000 0.534 122 S N 1.348 117.032 115.700 -0.026 0.000 2.359 122 S HA -0.236 4.224 4.470 -0.017 0.000 0.224 122 S C 1.428 176.017 174.600 -0.018 0.000 1.035 122 S CA 1.408 59.602 58.200 -0.010 0.000 1.018 122 S CB -1.010 62.192 63.200 0.003 0.000 0.876 122 S HN 0.839 nan 8.310 nan 0.000 0.448 123 E N 1.220 121.406 120.200 -0.023 0.000 2.171 123 E HA -0.235 4.105 4.350 -0.017 0.000 0.197 123 E C 2.318 178.898 176.600 -0.034 0.000 0.997 123 E CA 1.405 57.790 56.400 -0.024 0.000 0.810 123 E CB -0.231 29.453 29.700 -0.025 0.000 0.738 123 E HN 0.740 nan 8.360 nan 0.000 0.467 124 Q N 0.479 120.248 119.800 -0.052 0.000 2.083 124 Q HA -0.123 4.207 4.340 -0.017 0.000 0.198 124 Q C 2.178 178.141 176.000 -0.062 0.000 0.969 124 Q CA 0.846 56.609 55.803 -0.067 0.000 0.838 124 Q CB 0.063 28.740 28.738 -0.101 0.000 0.900 124 Q HN 0.298 nan 8.270 nan 0.000 0.436 125 L N 0.078 121.265 121.223 -0.061 0.000 2.083 125 L HA -0.183 4.147 4.340 -0.017 0.000 0.209 125 L C 2.411 179.273 176.870 -0.013 0.000 1.083 125 L CA 1.489 56.307 54.840 -0.037 0.000 0.752 125 L CB -0.727 41.323 42.059 -0.015 0.000 0.899 125 L HN 0.278 nan 8.230 nan 0.000 0.433 126 T N -1.044 113.503 114.554 -0.012 0.000 2.759 126 T HA -0.164 4.175 4.350 -0.017 0.000 0.269 126 T C 1.822 176.516 174.700 -0.010 0.000 1.042 126 T CA 1.616 63.713 62.100 -0.006 0.000 1.140 126 T CB -0.189 68.675 68.868 -0.007 0.000 0.864 126 T HN 0.250 nan 8.240 nan 0.000 0.455 127 S N 0.190 115.879 115.700 -0.018 0.000 2.720 127 S HA 0.330 4.790 4.470 -0.017 0.000 0.222 127 S C 1.740 176.331 174.600 -0.016 0.000 0.958 127 S CA 0.429 58.618 58.200 -0.018 0.000 0.943 127 S CB -0.435 62.750 63.200 -0.025 0.000 0.779 127 S HN 0.786 nan 8.310 nan 0.000 0.526 128 G N 0.802 109.595 108.800 -0.011 0.000 2.148 128 G HA2 -0.173 3.777 3.960 -0.017 0.000 0.254 128 G HA3 -0.173 3.777 3.960 -0.017 0.000 0.254 128 G C 0.207 175.099 174.900 -0.013 0.000 0.981 128 G CA -0.080 45.018 45.100 -0.004 0.000 0.670 128 G HN 0.855 nan 8.290 nan 0.000 0.528 129 G N -1.321 107.457 108.800 -0.037 0.000 2.600 129 G HA2 0.934 4.884 3.960 -0.017 0.000 0.303 129 G HA3 0.934 4.884 3.960 -0.017 0.000 0.303 129 G C -0.542 174.287 174.900 -0.118 0.000 1.253 129 G CA -0.105 44.957 45.100 -0.062 0.000 0.974 129 G HN 1.631 nan 8.290 nan 0.000 0.483 130 A N 0.144 122.859 122.820 -0.175 0.000 2.375 130 A HA 0.769 5.079 4.320 -0.017 0.000 0.295 130 A C -0.424 176.952 177.584 -0.347 0.000 1.066 130 A CA -0.472 51.351 52.037 -0.357 0.000 0.722 130 A CB 1.572 20.259 19.000 -0.523 0.000 1.206 130 A HN 0.780 nan 8.150 nan 0.000 0.435 131 S N 0.748 116.247 115.700 -0.335 0.000 2.473 131 S HA 0.649 5.109 4.470 -0.017 0.000 0.307 131 S C -0.503 173.929 174.600 -0.280 0.000 1.094 131 S CA -0.502 57.531 58.200 -0.279 0.000 1.070 131 S CB 1.630 64.714 63.200 -0.193 0.000 1.019 131 S HN 0.666 nan 8.310 nan 0.000 0.480 132 V N 3.568 123.305 119.914 -0.295 0.000 2.459 132 V HA 0.587 4.697 4.120 -0.017 0.000 0.295 132 V C -0.431 175.624 176.094 -0.064 0.000 1.029 132 V CA -0.575 61.637 62.300 -0.147 0.000 0.874 132 V CB 1.693 33.407 31.823 -0.182 0.000 0.985 132 V HN 0.667 nan 8.190 nan 0.000 0.438 133 V N 3.523 123.497 119.914 0.100 0.000 2.680 133 V HA 0.523 4.633 4.120 -0.017 0.000 0.309 133 V C -0.564 175.583 176.094 0.088 0.000 1.052 133 V CA -0.476 61.848 62.300 0.040 0.000 0.908 133 V CB 2.066 33.751 31.823 -0.231 0.000 1.001 133 V HN 0.981 nan 8.190 nan 0.000 0.431 134 c N 5.259 123.854 118.600 -0.008 0.000 2.431 134 c HA 0.707 5.267 4.570 -0.017 0.000 0.321 134 c C -1.020 172.972 174.090 -0.164 0.000 1.202 134 c CA -0.685 55.590 56.329 -0.090 0.000 1.398 134 c CB 0.474 42.893 42.510 -0.152 0.000 2.047 134 c HN 0.683 nan 8.230 nan 0.000 0.465 135 F N 6.037 126.089 119.950 0.169 0.000 2.388 135 F HA 0.483 4.998 4.527 -0.020 0.000 0.358 135 F C 0.326 176.164 175.800 0.063 0.000 1.122 135 F CA -0.845 57.226 58.000 0.117 0.000 1.056 135 F CB 0.918 40.020 39.000 0.171 0.000 1.155 135 F HN 0.285 nan 8.300 nan 0.000 0.461 136 L N 5.546 126.896 121.223 0.212 0.000 2.302 136 L HA 0.336 4.666 4.340 -0.017 0.000 0.285 136 L C -0.317 176.739 176.870 0.310 0.000 1.090 136 L CA -0.222 54.703 54.840 0.143 0.000 0.866 136 L CB -0.211 41.829 42.059 -0.031 0.000 1.244 136 L HN 0.527 nan 8.230 nan 0.000 0.435 137 N N 4.266 123.114 118.700 0.247 0.000 2.399 137 N HA 0.267 4.997 4.740 -0.017 0.000 0.295 137 N C -0.396 175.219 175.510 0.175 0.000 1.048 137 N CA -0.634 52.529 53.050 0.188 0.000 0.886 137 N CB 1.642 40.186 38.487 0.094 0.000 1.185 137 N HN 0.412 nan 8.380 nan 0.000 0.487 138 N N 0.829 119.566 118.700 0.061 0.000 2.725 138 N HA -0.164 4.566 4.740 -0.017 0.000 0.256 138 N C -1.277 174.281 175.510 0.080 0.000 1.087 138 N CA 0.699 53.749 53.050 -0.000 0.000 0.690 138 N CB -1.377 37.127 38.487 0.027 0.000 0.891 138 N HN 0.513 nan 8.380 nan 0.000 0.553 139 F N -1.105 118.903 119.950 0.097 0.000 2.598 139 F HA 0.832 5.345 4.527 -0.024 0.000 0.327 139 F C -0.369 175.593 175.800 0.270 0.000 1.057 139 F CA -1.313 56.719 58.000 0.055 0.000 0.957 139 F CB 1.275 40.122 39.000 -0.255 0.000 1.278 139 F HN 0.037 nan 8.300 nan 0.000 0.484 140 Y N 1.647 122.185 120.300 0.396 0.000 2.479 140 Y HA 0.592 5.135 4.550 -0.012 0.000 0.338 140 Y C -2.964 173.262 175.900 0.543 0.000 1.055 140 Y CA -2.516 55.846 58.100 0.437 0.000 1.023 140 Y CB 2.545 41.173 38.460 0.281 0.000 1.287 140 Y HN 0.425 nan 8.280 nan 0.000 0.447 141 P HA 0.158 nan 4.420 nan 0.000 0.288 141 P C 0.149 177.403 177.300 -0.076 0.000 1.291 141 P CA -0.098 62.448 63.100 -0.923 0.000 0.766 141 P CB 0.872 32.179 31.700 -0.656 0.000 1.242 142 K N -0.565 119.625 120.400 -0.350 0.000 2.103 142 K HA -0.076 4.234 4.320 -0.017 0.000 0.204 142 K C -0.322 176.437 176.600 0.265 0.000 1.052 142 K CA 1.064 57.182 56.287 -0.282 0.000 0.945 142 K CB -0.609 31.372 32.500 -0.866 0.000 0.722 142 K HN 0.438 nan 8.250 nan 0.000 0.443 143 D N 0.869 121.319 120.400 0.082 0.000 2.401 143 D HA 0.155 4.785 4.640 -0.017 0.000 0.254 143 D C -0.524 175.933 176.300 0.263 0.000 1.192 143 D CA 0.611 54.681 54.000 0.118 0.000 0.885 143 D CB 0.783 41.572 40.800 -0.018 0.000 1.147 143 D HN 0.153 nan 8.370 nan 0.000 0.478 144 I N 2.057 122.812 120.570 0.307 0.000 2.918 144 I HA 0.372 4.532 4.170 -0.017 0.000 0.301 144 I C -1.634 174.599 176.117 0.194 0.000 1.312 144 I CA -0.799 60.579 61.300 0.130 0.000 1.007 144 I CB 2.081 39.921 38.000 -0.266 0.000 1.281 144 I HN 0.231 nan 8.210 nan 0.000 0.440 145 N N 4.016 122.752 118.700 0.060 0.000 2.478 145 N HA 0.557 5.287 4.740 -0.017 0.000 0.291 145 N C -1.903 173.590 175.510 -0.027 0.000 1.090 145 N CA -0.402 52.691 53.050 0.072 0.000 0.911 145 N CB 2.276 40.808 38.487 0.075 0.000 1.546 145 N HN 0.362 nan 8.380 nan 0.000 0.500 146 V N 2.630 122.512 119.914 -0.054 0.000 2.834 146 V HA 0.655 4.765 4.120 -0.017 0.000 0.313 146 V C -0.803 175.225 176.094 -0.109 0.000 1.060 146 V CA -0.095 62.113 62.300 -0.153 0.000 0.989 146 V CB 1.515 33.195 31.823 -0.237 0.000 1.041 146 V HN 0.672 nan 8.190 nan 0.000 0.459 147 K N 3.577 123.862 120.400 -0.191 0.000 2.469 147 K HA 0.482 4.792 4.320 -0.017 0.000 0.254 147 K C -2.076 174.406 176.600 -0.197 0.000 0.939 147 K CA -0.249 55.994 56.287 -0.072 0.000 0.812 147 K CB 2.202 34.689 32.500 -0.021 0.000 1.301 147 K HN 0.676 nan 8.250 nan 0.000 0.433 148 W N 1.711 123.021 121.300 0.017 0.000 2.478 148 W HA 0.440 5.086 4.660 -0.023 0.000 0.318 148 W C -0.286 176.248 176.519 0.025 0.000 1.062 148 W CA -0.533 56.831 57.345 0.033 0.000 1.210 148 W CB 1.544 31.029 29.460 0.042 0.000 1.325 148 W HN 0.113 nan 8.180 nan 0.000 0.496 149 K N 3.805 124.364 120.400 0.265 0.000 2.376 149 K HA 0.557 4.867 4.320 -0.017 0.000 0.257 149 K C -1.349 175.330 176.600 0.132 0.000 0.939 149 K CA -0.690 55.677 56.287 0.133 0.000 0.809 149 K CB 1.477 34.007 32.500 0.049 0.000 1.121 149 K HN 0.539 nan 8.250 nan 0.000 0.425 150 I N 3.279 123.879 120.570 0.050 0.000 2.420 150 I HA 0.216 4.376 4.170 -0.017 0.000 0.282 150 I C -0.354 175.675 176.117 -0.147 0.000 1.019 150 I CA 0.247 61.495 61.300 -0.087 0.000 1.130 150 I CB 0.862 38.857 38.000 -0.008 0.000 1.262 150 I HN 0.761 nan 8.210 nan 0.000 0.454 151 D N 3.737 123.979 120.400 -0.264 0.000 3.322 151 D HA -0.168 4.462 4.640 -0.017 0.000 0.190 151 D C 0.324 176.554 176.300 -0.117 0.000 1.485 151 D CA 1.981 55.852 54.000 -0.216 0.000 2.184 151 D CB -0.925 39.801 40.800 -0.124 0.000 1.315 151 D HN 0.733 nan 8.370 nan 0.000 0.435 152 G N -1.669 107.090 108.800 -0.068 0.000 3.209 152 G HA2 0.516 4.466 3.960 -0.017 0.000 0.236 152 G HA3 0.516 4.466 3.960 -0.017 0.000 0.236 152 G C -0.476 174.407 174.900 -0.028 0.000 1.329 152 G CA 0.451 45.523 45.100 -0.045 0.000 1.015 152 G HN 0.085 nan 8.290 nan 0.000 0.571 153 S N 0.841 116.531 115.700 -0.016 0.000 3.811 153 S HA 0.182 4.642 4.470 -0.017 0.000 0.205 153 S C 0.010 174.614 174.600 0.007 0.000 1.445 153 S CA 0.066 58.263 58.200 -0.004 0.000 1.097 153 S CB -0.619 62.578 63.200 -0.005 0.000 1.350 153 S HN 0.399 nan 8.310 nan 0.000 0.471 154 E N 1.649 121.854 120.200 0.009 0.000 2.227 154 E HA 0.315 4.655 4.350 -0.017 0.000 0.282 154 E C 0.284 176.907 176.600 0.039 0.000 1.015 154 E CA -0.392 56.020 56.400 0.019 0.000 0.823 154 E CB 1.193 30.902 29.700 0.016 0.000 1.081 154 E HN 0.333 nan 8.360 nan 0.000 0.396 155 R N 1.635 122.164 120.500 0.048 0.000 2.606 155 R HA 0.392 4.722 4.340 -0.017 0.000 0.249 155 R C 0.055 176.400 176.300 0.076 0.000 1.127 155 R CA -0.802 55.345 56.100 0.078 0.000 1.133 155 R CB 0.887 31.228 30.300 0.069 0.000 1.243 155 R HN 0.413 nan 8.270 nan 0.000 0.558 156 Q N 0.169 120.029 119.800 0.100 0.000 2.605 156 Q HA 0.376 4.706 4.340 -0.017 0.000 0.296 156 Q C -1.345 174.686 176.000 0.051 0.000 1.056 156 Q CA -0.786 55.052 55.803 0.058 0.000 0.778 156 Q CB 2.512 31.273 28.738 0.039 0.000 1.497 156 Q HN 0.470 nan 8.270 nan 0.000 0.443 157 N N -1.445 117.264 118.700 0.016 0.000 2.357 157 N HA 0.524 5.254 4.740 -0.017 0.000 0.284 157 N C -0.557 174.939 175.510 -0.023 0.000 1.236 157 N CA 0.734 53.792 53.050 0.013 0.000 0.774 157 N CB 1.884 40.383 38.487 0.020 0.000 1.534 157 N HN 0.697 nan 8.380 nan 0.000 0.478 158 G N 0.335 109.121 108.800 -0.024 0.000 2.226 158 G HA2 -0.133 3.817 3.960 -0.017 0.000 0.176 158 G HA3 -0.133 3.817 3.960 -0.017 0.000 0.176 158 G C -0.846 174.000 174.900 -0.089 0.000 1.042 158 G CA 0.047 45.116 45.100 -0.052 0.000 0.732 158 G HN 0.466 nan 8.290 nan 0.000 0.494 159 V N 0.363 120.250 119.914 -0.045 0.000 2.532 159 V HA 0.795 4.905 4.120 -0.017 0.000 0.295 159 V C 0.183 176.292 176.094 0.026 0.000 1.041 159 V CA -0.906 61.372 62.300 -0.037 0.000 0.926 159 V CB 1.832 33.704 31.823 0.081 0.000 0.992 159 V HN 0.405 nan 8.190 nan 0.000 0.457 160 L N 5.012 126.255 121.223 0.034 0.000 2.349 160 L HA 0.641 4.971 4.340 -0.017 0.000 0.278 160 L C -0.617 176.315 176.870 0.103 0.000 0.996 160 L CA 0.022 54.901 54.840 0.065 0.000 0.825 160 L CB 1.673 43.753 42.059 0.036 0.000 1.243 160 L HN 0.583 nan 8.230 nan 0.000 0.412 161 N N 2.655 121.431 118.700 0.128 0.000 2.399 161 N HA 0.487 5.217 4.740 -0.017 0.000 0.280 161 N C -1.466 174.150 175.510 0.177 0.000 1.008 161 N CA -0.376 52.740 53.050 0.109 0.000 0.894 161 N CB 2.165 40.725 38.487 0.120 0.000 1.273 161 N HN 0.454 nan 8.380 nan 0.000 0.486 162 S N 1.944 117.713 115.700 0.116 0.000 2.557 162 S HA 0.535 4.995 4.470 -0.017 0.000 0.291 162 S C -1.465 173.247 174.600 0.187 0.000 1.116 162 S CA -0.685 57.650 58.200 0.224 0.000 0.992 162 S CB 0.781 64.080 63.200 0.166 0.000 1.028 162 S HN 0.393 nan 8.310 nan 0.000 0.484 163 W N 4.122 125.507 121.300 0.140 0.000 2.429 163 W HA 0.288 4.959 4.660 0.019 0.000 0.314 163 W C 0.334 176.938 176.519 0.141 0.000 1.062 163 W CA -0.685 56.756 57.345 0.159 0.000 1.211 163 W CB 1.750 31.299 29.460 0.149 0.000 1.305 163 W HN 0.678 nan 8.180 nan 0.000 0.476 164 T N 0.506 115.264 114.554 0.339 0.000 2.860 164 T HA 0.113 4.453 4.350 -0.017 0.000 0.299 164 T C -0.096 174.793 174.700 0.315 0.000 1.045 164 T CA -0.460 61.776 62.100 0.226 0.000 1.071 164 T CB 1.203 70.129 68.868 0.096 0.000 0.985 164 T HN 0.217 nan 8.240 nan 0.000 0.537 165 D N 0.080 120.589 120.400 0.181 0.000 2.433 165 D HA 0.246 4.876 4.640 -0.017 0.000 0.255 165 D C 0.198 176.442 176.300 -0.093 0.000 1.226 165 D CA -0.600 53.498 54.000 0.162 0.000 1.015 165 D CB 0.344 41.203 40.800 0.098 0.000 1.091 165 D HN 0.663 nan 8.370 nan 0.000 0.527 166 Q N 0.949 120.621 119.800 -0.213 0.000 2.271 166 Q HA -0.030 4.300 4.340 -0.017 0.000 0.273 166 Q C -0.586 175.251 176.000 -0.272 0.000 1.051 166 Q CA -0.238 55.247 55.803 -0.530 0.000 0.901 166 Q CB 0.528 29.097 28.738 -0.281 0.000 1.174 166 Q HN 0.318 nan 8.270 nan 0.000 0.385 167 D N 1.891 122.110 120.400 -0.302 0.000 2.455 167 D HA -0.053 4.576 4.640 -0.017 0.000 0.241 167 D C 0.292 176.521 176.300 -0.118 0.000 1.138 167 D CA 0.367 54.267 54.000 -0.167 0.000 0.877 167 D CB 1.033 41.737 40.800 -0.160 0.000 1.187 167 D HN 0.714 nan 8.370 nan 0.000 0.451 168 S N 2.807 118.464 115.700 -0.071 0.000 2.558 168 S HA -0.041 4.419 4.470 -0.017 0.000 0.217 168 S C 1.346 175.927 174.600 -0.032 0.000 0.975 168 S CA 0.083 58.260 58.200 -0.038 0.000 0.912 168 S CB 0.567 63.756 63.200 -0.017 0.000 0.776 168 S HN 0.347 nan 8.310 nan 0.000 0.526 169 K N 2.640 123.014 120.400 -0.042 0.000 2.157 169 K HA 0.148 4.458 4.320 -0.017 0.000 0.207 169 K C -0.737 175.839 176.600 -0.041 0.000 1.030 169 K CA 1.080 57.347 56.287 -0.033 0.000 0.965 169 K CB -0.305 32.176 32.500 -0.031 0.000 0.877 169 K HN 0.540 nan 8.250 nan 0.000 0.460 170 D N -0.919 119.449 120.400 -0.052 0.000 2.252 170 D HA 0.262 4.892 4.640 -0.017 0.000 0.245 170 D C -0.741 175.506 176.300 -0.087 0.000 1.009 170 D CA -0.568 53.398 54.000 -0.056 0.000 0.870 170 D CB 1.878 42.654 40.800 -0.040 0.000 1.251 170 D HN -0.103 nan 8.370 nan 0.000 0.460 171 S N 0.337 115.972 115.700 -0.109 0.000 2.815 171 S HA 0.160 4.620 4.470 -0.017 0.000 0.254 171 S C 0.411 174.928 174.600 -0.139 0.000 1.197 171 S CA -0.594 57.515 58.200 -0.152 0.000 1.216 171 S CB -1.048 62.040 63.200 -0.186 0.000 0.871 171 S HN 0.660 nan 8.310 nan 0.000 0.473 172 T N -0.803 113.673 114.554 -0.130 0.000 2.847 172 T HA 0.613 4.953 4.350 -0.017 0.000 0.279 172 T C -0.515 173.934 174.700 -0.419 0.000 0.984 172 T CA -0.491 61.553 62.100 -0.093 0.000 0.988 172 T CB 0.542 69.381 68.868 -0.048 0.000 1.040 172 T HN 0.215 nan 8.240 nan 0.000 0.528 173 Y N -0.841 119.308 120.300 -0.252 0.000 2.524 173 Y HA 0.640 5.186 4.550 -0.007 0.000 0.344 173 Y C 0.370 175.856 175.900 -0.691 0.000 1.012 173 Y CA -0.864 56.999 58.100 -0.394 0.000 1.068 173 Y CB 2.700 40.902 38.460 -0.430 0.000 1.249 173 Y HN 0.779 nan 8.280 nan 0.000 0.468 174 S N 2.509 118.097 115.700 -0.187 0.000 2.599 174 S HA 0.702 5.162 4.470 -0.017 0.000 0.287 174 S C -1.266 173.345 174.600 0.018 0.000 1.105 174 S CA -0.885 57.259 58.200 -0.094 0.000 0.899 174 S CB 1.953 65.130 63.200 -0.038 0.000 1.100 174 S HN 0.621 nan 8.310 nan 0.000 0.482 175 M N 1.721 121.379 119.600 0.097 0.000 2.501 175 M HA 0.511 4.981 4.480 -0.017 0.000 0.293 175 M C -1.439 174.919 176.300 0.097 0.000 1.192 175 M CA -0.358 54.892 55.300 -0.083 0.000 0.886 175 M CB 2.278 34.670 32.600 -0.347 0.000 1.710 175 M HN 0.641 nan 8.290 nan 0.000 0.457 176 S N 1.268 117.013 115.700 0.075 0.000 2.502 176 S HA 0.670 5.130 4.470 -0.017 0.000 0.304 176 S C -1.341 173.304 174.600 0.075 0.000 1.097 176 S CA -0.413 57.913 58.200 0.211 0.000 1.045 176 S CB 1.647 65.031 63.200 0.306 0.000 1.019 176 S HN 0.647 nan 8.310 nan 0.000 0.481 177 S N 2.831 118.594 115.700 0.104 0.000 2.594 177 S HA 0.683 5.143 4.470 -0.017 0.000 0.296 177 S C -1.213 173.561 174.600 0.289 0.000 1.124 177 S CA -0.419 57.913 58.200 0.220 0.000 1.011 177 S CB 1.154 64.508 63.200 0.258 0.000 1.016 177 S HN 0.671 nan 8.310 nan 0.000 0.485 178 T N 5.129 119.768 114.554 0.142 0.000 2.815 178 T HA 0.396 4.736 4.350 -0.017 0.000 0.289 178 T C -0.846 173.688 174.700 -0.277 0.000 1.000 178 T CA -0.429 61.641 62.100 -0.050 0.000 0.958 178 T CB 1.000 69.836 68.868 -0.053 0.000 0.944 178 T HN 0.525 nan 8.240 nan 0.000 0.442 179 L N 4.351 125.156 121.223 -0.697 0.000 2.290 179 L HA 0.543 4.873 4.340 -0.017 0.000 0.284 179 L C -0.166 176.424 176.870 -0.465 0.000 1.078 179 L CA 0.333 54.671 54.840 -0.836 0.000 0.815 179 L CB 0.642 41.820 42.059 -1.469 0.000 1.162 179 L HN 0.631 nan 8.230 nan 0.000 0.435 180 T N 6.388 120.761 114.554 -0.301 0.000 2.791 180 T HA 0.576 4.916 4.350 -0.017 0.000 0.288 180 T C -0.041 174.559 174.700 -0.167 0.000 0.999 180 T CA -0.449 61.523 62.100 -0.213 0.000 0.952 180 T CB 0.646 69.428 68.868 -0.144 0.000 0.938 180 T HN 0.428 nan 8.240 nan 0.000 0.444 181 L N 2.232 123.364 121.223 -0.152 0.000 2.331 181 L HA 0.649 4.979 4.340 -0.017 0.000 0.268 181 L C 1.035 177.877 176.870 -0.047 0.000 1.015 181 L CA -1.248 53.545 54.840 -0.078 0.000 0.807 181 L CB 1.216 43.263 42.059 -0.021 0.000 1.293 181 L HN 0.630 nan 8.230 nan 0.000 0.451 182 T N -3.031 111.522 114.554 -0.003 0.000 2.882 182 T HA 0.136 4.476 4.350 -0.017 0.000 0.287 182 T C 0.798 175.533 174.700 0.058 0.000 1.014 182 T CA -0.753 61.354 62.100 0.012 0.000 1.049 182 T CB 1.623 70.505 68.868 0.023 0.000 1.001 182 T HN 0.674 nan 8.240 nan 0.000 0.525 183 K N 0.834 121.265 120.400 0.052 0.000 2.044 183 K HA -0.189 4.121 4.320 -0.017 0.000 0.210 183 K C 0.926 177.623 176.600 0.162 0.000 1.049 183 K CA 1.901 58.253 56.287 0.108 0.000 0.927 183 K CB -0.410 32.127 32.500 0.062 0.000 0.713 183 K HN 0.672 nan 8.250 nan 0.000 0.443 184 D N 0.638 121.100 120.400 0.104 0.000 2.368 184 D HA -0.118 4.512 4.640 -0.017 0.000 0.250 184 D C 1.031 177.395 176.300 0.107 0.000 1.142 184 D CA 0.932 54.987 54.000 0.090 0.000 0.925 184 D CB 0.233 41.067 40.800 0.057 0.000 0.896 184 D HN 0.684 nan 8.370 nan 0.000 0.525 185 E N -1.345 118.946 120.200 0.151 0.000 2.629 185 E HA -0.127 4.212 4.350 -0.017 0.000 0.196 185 E C 1.524 178.273 176.600 0.249 0.000 0.977 185 E CA -0.412 56.104 56.400 0.194 0.000 1.663 185 E CB -0.675 29.102 29.700 0.128 0.000 2.258 185 E HN 0.075 nan 8.360 nan 0.000 1.079 186 Y N 2.669 123.028 120.300 0.098 0.000 2.070 186 Y HA -0.184 4.356 4.550 -0.017 0.000 0.280 186 Y C 2.156 178.198 175.900 0.236 0.000 1.148 186 Y CA 2.606 60.779 58.100 0.122 0.000 1.125 186 Y CB -0.303 38.164 38.460 0.013 0.000 0.975 186 Y HN 0.058 nan 8.280 nan 0.000 0.492 187 E N 0.338 120.626 120.200 0.147 0.000 2.279 187 E HA -0.265 4.075 4.350 -0.017 0.000 0.205 187 E C 1.091 177.701 176.600 0.017 0.000 1.028 187 E CA 1.912 58.350 56.400 0.063 0.000 0.830 187 E CB -0.225 29.544 29.700 0.115 0.000 0.736 187 E HN 0.664 nan 8.360 nan 0.000 0.478 188 R N -0.899 119.647 120.500 0.076 0.000 2.935 188 R HA 0.362 4.692 4.340 -0.017 0.000 0.354 188 R C -0.776 175.330 176.300 -0.323 0.000 1.206 188 R CA -0.277 55.777 56.100 -0.078 0.000 1.082 188 R CB 0.077 30.315 30.300 -0.103 0.000 1.431 188 R HN 0.039 nan 8.270 nan 0.000 0.582 189 H N -1.651 117.328 119.070 -0.152 0.000 3.037 189 H HA 0.273 4.819 4.556 -0.015 0.000 0.355 189 H C -0.528 174.594 175.328 -0.342 0.000 1.263 189 H CA -1.011 54.889 56.048 -0.248 0.000 1.129 189 H CB 1.774 31.348 29.762 -0.314 0.000 1.861 189 H HN 0.045 nan 8.280 nan 0.000 0.546 190 N N -0.457 118.070 118.700 -0.289 0.000 2.646 190 N HA 0.121 4.851 4.740 -0.017 0.000 0.214 190 N C -0.570 174.675 175.510 -0.442 0.000 1.042 190 N CA 0.383 53.259 53.050 -0.291 0.000 0.925 190 N CB 0.866 39.242 38.487 -0.185 0.000 1.383 190 N HN 0.416 nan 8.380 nan 0.000 0.439 191 S N -0.332 115.046 115.700 -0.536 0.000 2.489 191 S HA 0.483 4.943 4.470 -0.017 0.000 0.291 191 S C -1.470 172.731 174.600 -0.666 0.000 1.151 191 S CA -0.383 57.556 58.200 -0.435 0.000 1.082 191 S CB 1.086 64.144 63.200 -0.238 0.000 1.019 191 S HN 0.224 nan 8.310 nan 0.000 0.492 192 Y N 0.549 120.702 120.300 -0.244 0.000 2.315 192 Y HA 0.388 4.928 4.550 -0.018 0.000 0.324 192 Y C 0.253 176.180 175.900 0.045 0.000 1.062 192 Y CA -0.731 57.325 58.100 -0.073 0.000 1.159 192 Y CB 1.613 39.984 38.460 -0.148 0.000 1.145 192 Y HN 0.530 nan 8.280 nan 0.000 0.442 193 T N 1.664 116.342 114.554 0.207 0.000 2.925 193 T HA 0.486 4.826 4.350 -0.017 0.000 0.285 193 T C -1.047 173.621 174.700 -0.052 0.000 1.021 193 T CA -0.621 61.521 62.100 0.071 0.000 1.042 193 T CB 1.639 70.511 68.868 0.007 0.000 1.037 193 T HN 0.710 nan 8.240 nan 0.000 0.481 194 c N 2.924 121.360 118.600 -0.273 0.000 2.383 194 c HA 0.629 5.189 4.570 -0.017 0.000 0.330 194 c C -0.610 173.262 174.090 -0.364 0.000 1.168 194 c CA -0.487 55.446 56.329 -0.660 0.000 1.374 194 c CB -0.430 41.633 42.510 -0.745 0.000 2.014 194 c HN 1.040 nan 8.230 nan 0.000 0.439 195 E N 4.241 124.248 120.200 -0.323 0.000 2.220 195 E HA 0.659 4.999 4.350 -0.017 0.000 0.256 195 E C -0.708 175.774 176.600 -0.197 0.000 0.881 195 E CA -0.220 56.066 56.400 -0.190 0.000 0.766 195 E CB 1.632 31.258 29.700 -0.123 0.000 1.187 195 E HN 0.905 nan 8.360 nan 0.000 0.419 196 A N 3.442 126.157 122.820 -0.175 0.000 2.292 196 A HA 0.555 4.865 4.320 -0.017 0.000 0.319 196 A C -0.457 177.063 177.584 -0.106 0.000 1.206 196 A CA -0.489 51.448 52.037 -0.167 0.000 0.835 196 A CB 1.339 20.216 19.000 -0.205 0.000 1.164 196 A HN 0.533 nan 8.150 nan 0.000 0.505 197 T N 3.271 117.779 114.554 -0.075 0.000 2.809 197 T HA 0.441 4.781 4.350 -0.017 0.000 0.296 197 T C -0.760 173.943 174.700 0.005 0.000 1.015 197 T CA -0.115 61.965 62.100 -0.033 0.000 0.954 197 T CB 0.111 68.962 68.868 -0.028 0.000 0.950 197 T HN 0.693 nan 8.240 nan 0.000 0.450 198 H N 2.713 121.723 119.070 -0.100 0.000 2.782 198 H HA 0.299 4.843 4.556 -0.020 0.000 0.347 198 H C 0.809 176.110 175.328 -0.045 0.000 1.038 198 H CA -0.599 55.391 56.048 -0.097 0.000 1.255 198 H CB 1.132 30.792 29.762 -0.170 0.000 1.623 198 H HN 0.525 nan 8.280 nan 0.000 0.525 199 K N 1.550 121.687 120.400 -0.438 0.000 2.527 199 K HA -0.276 4.034 4.320 -0.017 0.000 0.207 199 K C 1.325 177.845 176.600 -0.134 0.000 0.978 199 K CA 2.703 58.809 56.287 -0.302 0.000 0.892 199 K CB -0.197 32.076 32.500 -0.378 0.000 1.104 199 K HN 0.602 nan 8.250 nan 0.000 0.508 200 T N -0.375 114.140 114.554 -0.064 0.000 2.977 200 T HA -0.051 4.289 4.350 -0.017 0.000 0.271 200 T C 0.807 175.536 174.700 0.048 0.000 1.105 200 T CA 0.733 62.873 62.100 0.067 0.000 1.116 200 T CB 0.072 69.070 68.868 0.217 0.000 0.878 200 T HN 0.105 nan 8.240 nan 0.000 0.509 201 S N -0.868 114.847 115.700 0.026 0.000 2.547 201 S HA 0.370 4.830 4.470 -0.017 0.000 0.270 201 S C 1.029 175.628 174.600 -0.001 0.000 1.150 201 S CA -0.497 57.713 58.200 0.016 0.000 0.850 201 S CB 1.626 64.840 63.200 0.024 0.000 1.118 201 S HN 0.271 nan 8.310 nan 0.000 0.461 202 T N 0.580 115.131 114.554 -0.004 0.000 2.851 202 T HA 0.061 4.401 4.350 -0.017 0.000 0.262 202 T C 0.799 175.494 174.700 -0.009 0.000 1.043 202 T CA 0.494 62.589 62.100 -0.009 0.000 1.140 202 T CB -0.474 68.389 68.868 -0.008 0.000 0.872 202 T HN 0.490 nan 8.240 nan 0.000 0.446 203 S N 4.449 120.146 115.700 -0.006 0.000 2.555 203 S HA 0.177 4.637 4.470 -0.017 0.000 0.293 203 S C -2.136 172.457 174.600 -0.012 0.000 1.248 203 S CA -0.926 57.269 58.200 -0.008 0.000 1.096 203 S CB -0.027 63.171 63.200 -0.004 0.000 0.881 203 S HN 0.435 nan 8.310 nan 0.000 0.498 204 P HA 0.118 nan 4.420 nan 0.000 0.268 204 P C -0.261 177.016 177.300 -0.038 0.000 1.205 204 P CA -0.321 62.758 63.100 -0.034 0.000 0.771 204 P CB 0.408 32.083 31.700 -0.043 0.000 0.858 205 I N 2.363 122.902 120.570 -0.050 0.000 2.662 205 I HA 0.310 4.470 4.170 -0.017 0.000 0.291 205 I C 0.697 176.769 176.117 -0.075 0.000 1.046 205 I CA -0.605 60.663 61.300 -0.053 0.000 1.361 205 I CB 0.783 38.746 38.000 -0.062 0.000 1.429 205 I HN 0.125 nan 8.210 nan 0.000 0.558 206 V N 4.741 124.615 119.914 -0.066 0.000 2.851 206 V HA 0.478 4.588 4.120 -0.017 0.000 0.307 206 V C -0.218 175.839 176.094 -0.063 0.000 1.129 206 V CA -0.816 61.440 62.300 -0.074 0.000 0.932 206 V CB 2.797 34.588 31.823 -0.053 0.000 1.024 206 V HN 0.648 nan 8.190 nan 0.000 0.426 207 K N 1.776 122.130 120.400 -0.078 0.000 2.435 207 K HA 0.886 5.196 4.320 -0.017 0.000 0.251 207 K C -1.122 175.473 176.600 -0.007 0.000 0.954 207 K CA -0.424 55.833 56.287 -0.049 0.000 0.820 207 K CB 2.184 34.637 32.500 -0.079 0.000 1.292 207 K HN 0.789 nan 8.250 nan 0.000 0.436 208 S N 1.780 117.522 115.700 0.069 0.000 2.558 208 S HA 0.683 5.143 4.470 -0.017 0.000 0.277 208 S C -1.836 172.918 174.600 0.257 0.000 1.143 208 S CA -0.768 57.517 58.200 0.142 0.000 0.865 208 S CB 0.344 63.576 63.200 0.053 0.000 1.102 208 S HN 0.412 nan 8.310 nan 0.000 0.454 209 F N 1.991 121.999 119.950 0.097 0.000 2.613 209 F HA 0.738 5.254 4.527 -0.018 0.000 0.314 209 F C -0.767 175.114 175.800 0.135 0.000 1.075 209 F CA -1.116 56.940 58.000 0.094 0.000 0.945 209 F CB 1.112 40.166 39.000 0.090 0.000 1.310 209 F HN 0.626 nan 8.300 nan 0.000 0.467 210 N N 1.273 120.041 118.700 0.114 0.000 2.424 210 N HA 0.346 5.076 4.740 -0.017 0.000 0.271 210 N C -1.000 174.565 175.510 0.091 0.000 0.985 210 N CA -0.743 52.306 53.050 -0.001 0.000 0.921 210 N CB 1.039 39.543 38.487 0.028 0.000 1.149 210 N HN 0.683 nan 8.380 nan 0.000 0.492 211 R N 2.694 123.212 120.500 0.030 0.000 2.507 211 R HA -0.039 4.291 4.340 -0.017 0.000 0.341 211 R C -0.442 175.931 176.300 0.122 0.000 0.960 211 R CA 0.168 56.354 56.100 0.144 0.000 1.032 211 R CB -0.139 30.188 30.300 0.045 0.000 0.933 211 R HN 0.542 nan 8.270 nan 0.000 0.418 212 N N 3.122 121.928 118.700 0.176 0.000 2.645 212 N HA -0.020 4.710 4.740 -0.017 0.000 0.233 212 N C -0.421 175.147 175.510 0.097 0.000 1.058 212 N CA 0.081 53.204 53.050 0.122 0.000 0.942 212 N CB 0.737 39.303 38.487 0.132 0.000 1.210 212 N HN 0.526 nan 8.380 nan 0.000 0.512 213 E N 1.906 122.149 120.200 0.071 0.000 2.759 213 E HA -0.207 4.133 4.350 -0.017 0.000 0.280 213 E C -0.768 175.869 176.600 0.063 0.000 1.009 213 E CA 0.589 57.022 56.400 0.055 0.000 0.849 213 E CB -1.985 27.744 29.700 0.048 0.000 1.415 213 E HN 0.799 nan 8.360 nan 0.000 0.412 214 C N 0.000 119.345 119.300 0.075 0.000 2.653 214 C HA 0.000 4.450 4.460 -0.017 0.000 0.325 214 C CA 0.000 59.069 59.018 0.084 0.000 1.963 214 C CB 0.000 27.775 27.740 0.058 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568