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 2r2b_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 GSERXXGVLN 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 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 54.015 54.000 0.025 0.000 0.868 1 D CB 0.000 40.813 40.800 0.022 0.000 0.688 2 I N 0.695 121.279 120.570 0.023 0.000 2.321 2 I HA 0.359 4.928 4.170 0.665 0.000 0.291 2 I C -0.071 176.055 176.117 0.015 0.000 0.998 2 I CA -1.189 60.119 61.300 0.014 0.000 1.227 2 I CB 1.870 39.877 38.000 0.012 0.000 1.368 2 I HN 0.159 nan 8.210 nan 0.000 0.466 3 V N 7.197 127.121 119.914 0.017 0.000 2.407 3 V HA 0.366 4.885 4.120 0.665 0.000 0.278 3 V C 0.275 176.387 176.094 0.029 0.000 1.037 3 V CA -0.432 61.883 62.300 0.026 0.000 0.900 3 V CB 1.285 33.125 31.823 0.027 0.000 0.983 3 V HN 0.573 nan 8.190 nan 0.000 0.459 4 M N 3.931 123.553 119.600 0.037 0.000 2.294 4 M HA 0.534 5.413 4.480 0.665 0.000 0.335 4 M C -0.354 175.985 176.300 0.064 0.000 1.079 4 M CA -0.104 55.220 55.300 0.040 0.000 0.982 4 M CB 1.469 34.081 32.600 0.020 0.000 1.651 4 M HN 0.559 nan 8.290 nan 0.000 0.437 5 S N 2.685 118.427 115.700 0.071 0.000 2.557 5 S HA 0.610 5.479 4.470 0.665 0.000 0.291 5 S C -0.710 173.950 174.600 0.101 0.000 1.116 5 S CA -0.838 57.412 58.200 0.083 0.000 0.992 5 S CB 2.490 65.732 63.200 0.070 0.000 1.028 5 S HN 0.589 nan 8.310 nan 0.000 0.484 6 Q N 1.291 121.159 119.800 0.112 0.000 2.348 6 Q HA 0.773 5.512 4.340 0.665 0.000 0.271 6 Q C -0.857 175.216 176.000 0.122 0.000 1.067 6 Q CA -0.779 55.108 55.803 0.141 0.000 0.839 6 Q CB 2.153 30.988 28.738 0.160 0.000 1.354 6 Q HN 0.797 nan 8.270 nan 0.000 0.447 7 S N 0.329 116.110 115.700 0.135 0.000 2.556 7 S HA 0.703 5.572 4.470 0.665 0.000 0.271 7 S C -2.847 171.814 174.600 0.101 0.000 1.135 7 S CA -1.366 56.894 58.200 0.101 0.000 0.858 7 S CB 2.159 65.408 63.200 0.080 0.000 1.114 7 S HN 0.333 nan 8.310 nan 0.000 0.468 8 P HA 0.346 nan 4.420 nan 0.000 0.277 8 P C 0.490 177.829 177.300 0.065 0.000 1.271 8 P CA -0.455 62.680 63.100 0.059 0.000 0.795 8 P CB 0.598 32.324 31.700 0.044 0.000 1.101 9 S N -0.748 114.985 115.700 0.054 0.000 2.368 9 S HA -0.027 4.842 4.470 0.665 0.000 0.225 9 S C 1.067 175.697 174.600 0.049 0.000 1.030 9 S CA 1.335 59.566 58.200 0.050 0.000 0.999 9 S CB -0.437 62.788 63.200 0.042 0.000 0.844 9 S HN 0.808 nan 8.310 nan 0.000 0.459 10 S N -0.071 115.658 115.700 0.047 0.000 2.565 10 S HA 0.747 5.616 4.470 0.665 0.000 0.269 10 S C -1.105 173.524 174.600 0.049 0.000 1.153 10 S CA -1.165 57.066 58.200 0.052 0.000 0.835 10 S CB 1.713 64.941 63.200 0.048 0.000 1.122 10 S HN 0.518 nan 8.310 nan 0.000 0.462 11 L N -1.619 119.638 121.223 0.056 0.000 2.775 11 L HA 1.029 5.768 4.340 0.665 0.000 0.263 11 L C -1.436 175.473 176.870 0.065 0.000 1.017 11 L CA -1.271 53.599 54.840 0.050 0.000 0.891 11 L CB 1.160 43.239 42.059 0.032 0.000 1.482 11 L HN 1.164 nan 8.230 nan 0.000 0.410 12 A N 1.168 124.027 122.820 0.066 0.000 2.371 12 A HA 0.865 5.584 4.320 0.665 0.000 0.311 12 A C -1.370 176.245 177.584 0.053 0.000 1.068 12 A CA -0.631 51.456 52.037 0.084 0.000 0.744 12 A CB 2.058 21.137 19.000 0.132 0.000 1.239 12 A HN 0.995 nan 8.150 nan 0.000 0.435 13 V N 1.873 121.809 119.914 0.036 0.000 2.841 13 V HA 0.632 5.151 4.120 0.665 0.000 0.310 13 V C -0.027 176.062 176.094 -0.008 0.000 1.090 13 V CA -0.384 61.919 62.300 0.005 0.000 0.930 13 V CB 2.478 34.289 31.823 -0.021 0.000 1.014 13 V HN 1.018 nan 8.190 nan 0.000 0.425 14 S N 4.096 119.785 115.700 -0.019 0.000 2.580 14 S HA 0.634 5.502 4.470 0.665 0.000 0.274 14 S C 0.366 174.938 174.600 -0.046 0.000 1.329 14 S CA 0.117 58.295 58.200 -0.038 0.000 1.036 14 S CB 1.366 64.545 63.200 -0.034 0.000 0.919 14 S HN 1.400 nan 8.310 nan 0.000 0.515 15 A N 1.592 124.379 122.820 -0.055 0.000 2.565 15 A HA 0.446 5.165 4.320 0.665 0.000 0.237 15 A C 1.557 179.110 177.584 -0.052 0.000 1.053 15 A CA 0.445 52.449 52.037 -0.054 0.000 0.755 15 A CB -1.073 17.895 19.000 -0.053 0.000 0.980 15 A HN 1.824 nan 8.150 nan 0.000 0.506 16 G N 1.540 110.305 108.800 -0.058 0.000 2.217 16 G HA2 -0.199 4.160 3.960 0.665 0.000 0.246 16 G HA3 -0.199 4.160 3.960 0.665 0.000 0.246 16 G C 0.106 174.968 174.900 -0.062 0.000 0.990 16 G CA 0.548 45.614 45.100 -0.057 0.000 0.627 16 G HN 0.886 nan 8.290 nan 0.000 0.522 17 E N 0.149 120.311 120.200 -0.063 0.000 2.292 17 E HA 0.554 5.302 4.350 0.665 0.000 0.258 17 E C 0.086 176.635 176.600 -0.085 0.000 1.115 17 E CA -0.760 55.602 56.400 -0.063 0.000 0.929 17 E CB 1.126 30.797 29.700 -0.049 0.000 1.161 17 E HN 0.210 nan 8.360 nan 0.000 0.453 18 K N 0.757 121.107 120.400 -0.083 0.000 2.110 18 K HA 0.383 5.101 4.320 0.665 0.000 0.263 18 K C -1.309 175.226 176.600 -0.109 0.000 0.975 18 K CA -0.447 55.776 56.287 -0.107 0.000 0.895 18 K CB 1.131 33.576 32.500 -0.093 0.000 1.060 18 K HN 0.195 nan 8.250 nan 0.000 0.448 19 V N 2.574 122.399 119.914 -0.147 0.000 2.540 19 V HA 0.352 4.870 4.120 0.665 0.000 0.302 19 V C -0.757 175.238 176.094 -0.166 0.000 1.035 19 V CA -0.723 61.487 62.300 -0.150 0.000 0.873 19 V CB 2.001 33.706 31.823 -0.196 0.000 0.992 19 V HN 0.883 nan 8.190 nan 0.000 0.428 20 T N 6.608 121.087 114.554 -0.127 0.000 2.848 20 T HA 0.750 5.499 4.350 0.665 0.000 0.285 20 T C -0.443 174.202 174.700 -0.093 0.000 0.995 20 T CA -0.481 61.548 62.100 -0.118 0.000 0.970 20 T CB 1.301 70.126 68.868 -0.072 0.000 0.976 20 T HN 0.764 nan 8.240 nan 0.000 0.441 21 M N 0.791 120.326 119.600 -0.109 0.000 2.575 21 M HA 0.850 5.729 4.480 0.665 0.000 0.284 21 M C -0.857 175.496 176.300 0.089 0.000 1.253 21 M CA -0.901 54.391 55.300 -0.014 0.000 0.861 21 M CB 2.453 35.040 32.600 -0.022 0.000 1.733 21 M HN 0.537 nan 8.290 nan 0.000 0.462 22 S N 0.645 116.472 115.700 0.212 0.000 2.634 22 S HA 0.865 5.734 4.470 0.665 0.000 0.296 22 S C -1.147 173.693 174.600 0.400 0.000 1.104 22 S CA -0.763 57.627 58.200 0.316 0.000 0.920 22 S CB 1.981 65.292 63.200 0.185 0.000 1.111 22 S HN 1.145 nan 8.310 nan 0.000 0.493 23 c N 1.688 120.527 118.600 0.398 0.000 2.607 23 c HA 0.731 5.700 4.570 0.665 0.000 0.350 23 c C -0.921 173.333 174.090 0.273 0.000 1.101 23 c CA -0.429 56.061 56.329 0.270 0.000 1.282 23 c CB 0.361 42.916 42.510 0.076 0.000 1.825 23 c HN 1.113 nan 8.230 nan 0.000 0.460 24 K N 4.050 124.558 120.400 0.180 0.000 2.221 24 K HA 0.751 5.469 4.320 0.665 0.000 0.258 24 K C -0.158 176.522 176.600 0.133 0.000 0.944 24 K CA -0.034 56.346 56.287 0.155 0.000 0.823 24 K CB 1.521 34.077 32.500 0.093 0.000 1.113 24 K HN 0.882 nan 8.250 nan 0.000 0.431 25 S N 1.186 116.975 115.700 0.148 0.000 2.537 25 S HA 0.141 5.010 4.470 0.665 0.000 0.301 25 S C 0.821 175.446 174.600 0.042 0.000 1.092 25 S CA -0.608 57.644 58.200 0.087 0.000 1.048 25 S CB 1.632 64.897 63.200 0.108 0.000 1.053 25 S HN 0.684 nan 8.310 nan 0.000 0.501 26 S N 1.143 116.853 115.700 0.018 0.000 2.481 26 S HA 0.041 4.909 4.470 0.665 0.000 0.231 26 S C 0.414 175.002 174.600 -0.019 0.000 0.996 26 S CA 0.218 58.420 58.200 0.004 0.000 0.942 26 S CB -0.498 62.706 63.200 0.006 0.000 0.768 26 S HN 0.805 nan 8.310 nan 0.000 0.520 27 Q N 0.695 120.470 119.800 -0.043 0.000 2.389 27 Q HA 0.489 5.228 4.340 0.665 0.000 0.277 27 Q C -1.054 174.864 176.000 -0.138 0.000 1.082 27 Q CA -0.550 55.195 55.803 -0.097 0.000 0.810 27 Q CB 2.174 30.832 28.738 -0.134 0.000 1.374 27 Q HN 0.241 nan 8.270 nan 0.000 0.422 28 S N 1.605 117.205 115.700 -0.167 0.000 2.552 28 S HA 0.137 5.006 4.470 0.665 0.000 0.289 28 S C 0.223 174.593 174.600 -0.385 0.000 1.304 28 S CA 0.118 58.213 58.200 -0.175 0.000 1.063 28 S CB 0.110 63.224 63.200 -0.143 0.000 0.848 28 S HN 0.481 nan 8.310 nan 0.000 0.499 29 L N 3.714 124.836 121.223 -0.169 0.000 2.674 29 L HA 0.452 5.191 4.340 0.665 0.000 0.182 29 L C 0.780 177.639 176.870 -0.018 0.000 1.867 29 L CA -1.245 53.475 54.840 -0.200 0.000 2.994 29 L CB -0.493 41.595 42.059 0.048 0.000 2.945 29 L HN 0.596 nan 8.230 nan 0.000 0.729 30 K N 1.016 121.413 120.400 -0.005 0.000 2.463 30 K HA -0.237 4.482 4.320 0.665 0.000 0.248 30 K C -0.623 176.088 176.600 0.186 0.000 1.085 30 K CA 0.738 57.047 56.287 0.037 0.000 1.110 30 K CB -0.424 31.976 32.500 -0.167 0.000 0.702 30 K HN 0.368 nan 8.250 nan 0.000 0.420 31 N N 1.384 120.256 118.700 0.287 0.000 2.419 31 N HA 0.103 5.242 4.740 0.665 0.000 0.264 31 N C -0.927 174.892 175.510 0.515 0.000 1.031 31 N CA -0.320 52.937 53.050 0.345 0.000 0.951 31 N CB 0.530 39.284 38.487 0.446 0.000 1.101 31 N HN 0.362 nan 8.380 nan 0.000 0.488 32 Y N 3.221 123.657 120.300 0.227 0.000 2.736 32 Y HA 0.214 5.163 4.550 0.665 0.000 0.339 32 Y C -0.179 175.713 175.900 -0.013 0.000 1.301 32 Y CA -0.648 57.571 58.100 0.199 0.000 1.676 32 Y CB 0.333 38.924 38.460 0.219 0.000 1.725 32 Y HN 0.256 nan 8.280 nan 0.000 0.466 33 L N 2.503 123.746 121.223 0.034 0.000 2.439 33 L HA 0.761 5.499 4.340 0.665 0.000 0.270 33 L C -1.320 175.418 176.870 -0.220 0.000 0.972 33 L CA -0.247 54.402 54.840 -0.319 0.000 0.836 33 L CB 1.422 42.895 42.059 -0.977 0.000 1.255 33 L HN 0.380 nan 8.230 nan 0.000 0.404 34 A N 4.354 127.019 122.820 -0.258 0.000 2.384 34 A HA 0.832 5.551 4.320 0.665 0.000 0.312 34 A C -2.080 175.285 177.584 -0.365 0.000 1.113 34 A CA -0.515 51.399 52.037 -0.206 0.000 0.779 34 A CB 1.111 20.015 19.000 -0.161 0.000 1.307 34 A HN 0.732 nan 8.150 nan 0.000 0.436 35 W N 0.202 121.357 121.300 -0.241 0.000 2.587 35 W HA 0.648 5.707 4.660 0.664 0.000 0.324 35 W C -1.213 175.075 176.519 -0.386 0.000 1.040 35 W CA 0.100 57.377 57.345 -0.113 0.000 1.222 35 W CB 1.441 30.912 29.460 0.018 0.000 1.381 35 W HN 0.594 nan 8.180 nan 0.000 0.483 36 Y N 1.374 121.936 120.300 0.436 0.000 2.429 36 Y HA 0.369 5.318 4.550 0.665 0.000 0.342 36 Y C 0.041 176.096 175.900 0.259 0.000 1.004 36 Y CA -1.306 56.973 58.100 0.299 0.000 1.075 36 Y CB 1.960 40.584 38.460 0.273 0.000 1.214 36 Y HN 0.285 nan 8.280 nan 0.000 0.455 37 Q N 2.955 122.874 119.800 0.197 0.000 2.322 37 Q HA 0.324 5.063 4.340 0.665 0.000 0.265 37 Q C -1.440 174.523 176.000 -0.062 0.000 0.985 37 Q CA -0.828 54.893 55.803 -0.136 0.000 0.849 37 Q CB 1.590 30.200 28.738 -0.215 0.000 1.274 37 Q HN 0.803 nan 8.270 nan 0.000 0.449 38 Q N 4.168 123.904 119.800 -0.106 0.000 2.401 38 Q HA 0.304 5.043 4.340 0.665 0.000 0.260 38 Q C -1.183 174.775 176.000 -0.071 0.000 1.034 38 Q CA -0.435 55.356 55.803 -0.019 0.000 0.737 38 Q CB 1.107 29.910 28.738 0.110 0.000 1.227 38 Q HN 0.495 nan 8.270 nan 0.000 0.488 39 K N 3.429 123.793 120.400 -0.060 0.000 2.168 39 K HA 0.324 5.043 4.320 0.665 0.000 0.258 39 K C -2.395 174.196 176.600 -0.015 0.000 1.010 39 K CA -1.744 54.518 56.287 -0.041 0.000 0.929 39 K CB 0.358 32.842 32.500 -0.027 0.000 0.998 39 K HN 0.409 nan 8.250 nan 0.000 0.479 40 P HA -0.055 nan 4.420 nan 0.000 0.264 40 P C 0.411 177.713 177.300 0.002 0.000 1.193 40 P CA 0.786 63.891 63.100 0.008 0.000 0.763 40 P CB 0.378 32.086 31.700 0.014 0.000 0.810 41 G N 1.655 110.457 108.800 0.005 0.000 2.168 41 G HA2 -0.263 4.096 3.960 0.665 0.000 0.263 41 G HA3 -0.263 4.096 3.960 0.665 0.000 0.263 41 G C 0.055 174.949 174.900 -0.011 0.000 0.977 41 G CA -0.061 45.038 45.100 -0.002 0.000 0.659 41 G HN 0.586 nan 8.290 nan 0.000 0.533 42 Q N -0.297 119.495 119.800 -0.013 0.000 2.306 42 Q HA 0.654 5.392 4.340 0.665 0.000 0.269 42 Q C -0.009 175.975 176.000 -0.027 0.000 1.053 42 Q CA -0.603 55.188 55.803 -0.019 0.000 0.879 42 Q CB 1.587 30.315 28.738 -0.017 0.000 1.344 42 Q HN 0.226 nan 8.270 nan 0.000 0.464 43 S N 1.798 117.478 115.700 -0.033 0.000 2.603 43 S HA 0.275 5.144 4.470 0.665 0.000 0.268 43 S C -2.253 172.327 174.600 -0.034 0.000 1.317 43 S CA -0.933 57.237 58.200 -0.049 0.000 1.012 43 S CB 0.149 63.320 63.200 -0.049 0.000 0.926 43 S HN 0.344 nan 8.310 nan 0.000 0.539 44 P HA 0.178 nan 4.420 nan 0.000 0.269 44 P C -0.667 176.676 177.300 0.071 0.000 1.215 44 P CA -0.170 62.936 63.100 0.010 0.000 0.780 44 P CB 0.399 32.048 31.700 -0.084 0.000 0.898 45 K N 2.500 122.986 120.400 0.144 0.000 2.397 45 K HA 0.382 5.101 4.320 0.665 0.000 0.253 45 K C -0.971 175.764 176.600 0.224 0.000 0.932 45 K CA -1.044 55.323 56.287 0.134 0.000 0.795 45 K CB 1.075 33.594 32.500 0.032 0.000 1.159 45 K HN 0.264 nan 8.250 nan 0.000 0.424 46 L N 5.624 126.971 121.223 0.207 0.000 2.455 46 L HA 0.097 4.836 4.340 0.665 0.000 0.272 46 L C 0.022 176.849 176.870 -0.072 0.000 1.174 46 L CA 0.633 55.470 54.840 -0.005 0.000 0.869 46 L CB 0.357 42.426 42.059 0.016 0.000 1.130 46 L HN 0.861 nan 8.230 nan 0.000 0.474 47 L N 5.017 126.162 121.223 -0.131 0.000 2.435 47 L HA 0.320 5.059 4.340 0.665 0.000 0.195 47 L C -0.105 176.753 176.870 -0.020 0.000 1.072 47 L CA -0.010 54.771 54.840 -0.098 0.000 0.833 47 L CB 0.153 42.142 42.059 -0.117 0.000 1.081 47 L HN 0.449 nan 8.230 nan 0.000 0.485 48 I N -0.460 120.127 120.570 0.028 0.000 2.686 48 I HA 0.330 4.898 4.170 0.665 0.000 0.295 48 I C -1.064 175.112 176.117 0.098 0.000 1.114 48 I CA -0.683 60.662 61.300 0.075 0.000 1.038 48 I CB 1.753 39.863 38.000 0.183 0.000 1.238 48 I HN 0.044 nan 8.210 nan 0.000 0.420 49 Y N 1.517 121.799 120.300 -0.030 0.000 2.638 49 Y HA 0.614 5.563 4.550 0.665 0.000 0.339 49 Y C -0.670 175.283 175.900 0.089 0.000 1.084 49 Y CA -1.542 56.495 58.100 -0.105 0.000 1.068 49 Y CB 0.688 38.949 38.460 -0.332 0.000 1.294 49 Y HN 0.554 nan 8.280 nan 0.000 0.480 50 W N 1.289 122.675 121.300 0.143 0.000 5.538 50 W HA -0.261 4.798 4.660 0.665 0.000 0.377 50 W C 1.193 177.762 176.519 0.082 0.000 1.406 50 W CA 2.588 59.998 57.345 0.109 0.000 0.940 50 W CB -1.933 27.572 29.460 0.075 0.000 2.536 50 W HN 1.634 nan 8.180 nan 0.000 1.504 51 A N -2.227 120.752 122.820 0.265 0.000 2.617 51 A HA -0.418 4.300 4.320 0.665 0.000 0.236 51 A C 1.660 179.416 177.584 0.287 0.000 0.514 51 A CA 3.990 56.208 52.037 0.302 0.000 1.126 51 A CB -1.973 17.295 19.000 0.446 0.000 1.393 51 A HN 1.458 nan 8.150 nan 0.000 0.693 52 S N -2.630 113.181 115.700 0.185 0.000 2.787 52 S HA 0.410 5.279 4.470 0.665 0.000 0.255 52 S C 0.273 174.881 174.600 0.014 0.000 1.051 52 S CA 0.924 59.191 58.200 0.110 0.000 1.124 52 S CB 0.124 63.390 63.200 0.110 0.000 1.104 52 S HN 0.887 nan 8.310 nan 0.000 0.623 53 T N 3.746 118.243 114.554 -0.095 0.000 2.729 53 T HA 0.324 5.072 4.350 0.665 0.000 0.296 53 T C -0.184 174.336 174.700 -0.299 0.000 0.928 53 T CA -0.313 61.632 62.100 -0.259 0.000 1.045 53 T CB 0.679 69.234 68.868 -0.521 0.000 0.902 53 T HN 0.363 nan 8.240 nan 0.000 0.500 54 R N 3.035 123.465 120.500 -0.117 0.000 2.234 54 R HA 0.192 4.931 4.340 0.665 0.000 0.324 54 R C 0.131 176.432 176.300 0.001 0.000 1.054 54 R CA -0.596 55.481 56.100 -0.037 0.000 0.912 54 R CB 0.522 30.831 30.300 0.016 0.000 1.030 54 R HN 0.486 nan 8.270 nan 0.000 0.455 55 E N 2.414 122.650 120.200 0.060 0.000 2.415 55 E HA 0.000 4.749 4.350 0.665 0.000 0.262 55 E C -0.787 175.856 176.600 0.072 0.000 1.038 55 E CA 0.370 56.853 56.400 0.137 0.000 0.921 55 E CB 0.870 30.651 29.700 0.135 0.000 0.950 55 E HN 0.531 nan 8.360 nan 0.000 0.438 56 S N 2.371 118.116 115.700 0.075 0.000 2.546 56 S HA 0.366 5.235 4.470 0.665 0.000 0.290 56 S C 1.034 175.653 174.600 0.032 0.000 1.290 56 S CA 0.736 58.965 58.200 0.048 0.000 1.069 56 S CB 0.282 63.509 63.200 0.044 0.000 0.846 56 S HN 0.840 nan 8.310 nan 0.000 0.495 57 G N 1.914 110.732 108.800 0.030 0.000 2.213 57 G HA2 -0.234 4.125 3.960 0.665 0.000 0.236 57 G HA3 -0.234 4.125 3.960 0.665 0.000 0.236 57 G C 0.084 174.997 174.900 0.021 0.000 0.991 57 G CA -0.100 45.014 45.100 0.023 0.000 0.629 57 G HN 0.725 nan 8.290 nan 0.000 0.517 58 V N 2.981 122.906 119.914 0.019 0.000 2.488 58 V HA 0.423 4.941 4.120 0.665 0.000 0.277 58 V C -1.284 174.865 176.094 0.092 0.000 1.046 58 V CA -1.245 61.058 62.300 0.005 0.000 0.986 58 V CB 1.160 32.956 31.823 -0.046 0.000 0.989 58 V HN 0.159 nan 8.190 nan 0.000 0.475 59 P HA -0.027 nan 4.420 nan 0.000 0.264 59 P C 0.660 178.105 177.300 0.241 0.000 1.179 59 P CA 0.152 63.392 63.100 0.235 0.000 0.763 59 P CB 0.456 32.362 31.700 0.342 0.000 0.806 60 D N 2.776 123.249 120.400 0.121 0.000 2.271 60 D HA -0.185 4.854 4.640 0.665 0.000 0.207 60 D C 1.603 177.925 176.300 0.037 0.000 0.983 60 D CA 1.004 55.047 54.000 0.072 0.000 0.878 60 D CB 0.075 40.895 40.800 0.033 0.000 0.920 60 D HN 0.383 nan 8.370 nan 0.000 0.479 61 R N -0.648 119.847 120.500 -0.007 0.000 2.280 61 R HA -0.046 4.692 4.340 0.665 0.000 0.207 61 R C 0.158 176.280 176.300 -0.296 0.000 1.043 61 R CA 0.185 56.178 56.100 -0.177 0.000 1.006 61 R CB -0.651 29.484 30.300 -0.275 0.000 0.885 61 R HN 0.105 nan 8.270 nan 0.000 0.467 62 F N 1.768 121.682 119.950 -0.061 0.000 2.405 62 F HA 0.312 5.238 4.527 0.664 0.000 0.355 62 F C 0.149 175.889 175.800 -0.099 0.000 1.121 62 F CA -0.206 57.736 58.000 -0.096 0.000 1.112 62 F CB 1.969 40.932 39.000 -0.062 0.000 1.126 62 F HN -0.220 nan 8.300 nan 0.000 0.481 63 T N 2.361 116.917 114.554 0.004 0.000 2.879 63 T HA 0.559 5.308 4.350 0.665 0.000 0.290 63 T C 0.023 174.675 174.700 -0.080 0.000 0.993 63 T CA -0.892 61.193 62.100 -0.024 0.000 0.975 63 T CB 1.536 70.380 68.868 -0.039 0.000 0.981 63 T HN 0.780 nan 8.240 nan 0.000 0.439 64 G N 1.770 110.553 108.800 -0.029 0.000 2.367 64 G HA2 0.650 5.009 3.960 0.665 0.000 0.314 64 G HA3 0.650 5.009 3.960 0.665 0.000 0.314 64 G C -0.368 174.597 174.900 0.109 0.000 1.130 64 G CA -0.519 44.589 45.100 0.013 0.000 0.864 64 G HN 0.868 nan 8.290 nan 0.000 0.486 65 S N -0.124 115.680 115.700 0.173 0.000 2.671 65 S HA 0.960 5.829 4.470 0.665 0.000 0.277 65 S C 0.013 174.758 174.600 0.241 0.000 1.165 65 S CA -0.059 58.240 58.200 0.165 0.000 0.822 65 S CB 1.672 64.914 63.200 0.070 0.000 1.150 65 S HN 2.529 nan 8.310 nan 0.000 0.479 66 G N -0.271 108.599 108.800 0.116 0.000 2.462 66 G HA2 0.409 4.768 3.960 0.665 0.000 0.685 66 G HA3 0.409 4.768 3.960 0.665 0.000 0.685 66 G C -0.552 174.275 174.900 -0.121 0.000 1.295 66 G CA -0.110 44.956 45.100 -0.057 0.000 0.941 66 G HN 1.903 nan 8.290 nan 0.000 0.554 67 S N -1.390 114.015 115.700 -0.492 0.000 2.578 67 S HA 0.798 5.667 4.470 0.665 0.000 0.272 67 S C 1.002 175.323 174.600 -0.465 0.000 1.145 67 S CA 1.335 59.357 58.200 -0.297 0.000 0.835 67 S CB 0.925 64.077 63.200 -0.079 0.000 1.104 67 S HN 3.038 nan 8.310 nan 0.000 0.458 68 G N 2.337 111.056 108.800 -0.135 0.000 2.687 68 G HA2 -0.347 4.012 3.960 0.665 0.000 0.303 68 G HA3 -0.347 4.012 3.960 0.665 0.000 0.303 68 G C 0.967 175.837 174.900 -0.051 0.000 1.209 68 G CA 1.530 46.580 45.100 -0.082 0.000 0.968 68 G HN 1.988 nan 8.290 nan 0.000 0.549 69 T N -1.866 112.596 114.554 -0.154 0.000 3.023 69 T HA 0.435 5.184 4.350 0.665 0.000 0.253 69 T C 0.172 174.808 174.700 -0.107 0.000 1.038 69 T CA 1.137 63.215 62.100 -0.037 0.000 0.962 69 T CB 0.510 69.358 68.868 -0.034 0.000 1.018 69 T HN 0.542 nan 8.240 nan 0.000 0.521 70 D N 0.536 120.639 120.400 -0.496 0.000 2.757 70 D HA 0.509 5.548 4.640 0.665 0.000 0.249 70 D C -1.504 174.383 176.300 -0.689 0.000 1.168 70 D CA -0.340 53.445 54.000 -0.358 0.000 0.870 70 D CB 1.946 42.642 40.800 -0.173 0.000 1.411 70 D HN 0.191 nan 8.370 nan 0.000 0.525 71 F N 0.092 120.131 119.950 0.147 0.000 2.588 71 F HA 0.466 5.392 4.527 0.665 0.000 0.314 71 F C 0.330 176.339 175.800 0.348 0.000 1.069 71 F CA -0.533 57.617 58.000 0.250 0.000 0.931 71 F CB 2.510 41.678 39.000 0.279 0.000 1.260 71 F HN -0.065 nan 8.300 nan 0.000 0.465 72 T N 2.773 117.627 114.554 0.500 0.000 2.916 72 T HA 0.537 5.286 4.350 0.665 0.000 0.298 72 T C -1.743 172.914 174.700 -0.071 0.000 1.031 72 T CA -0.468 61.770 62.100 0.229 0.000 0.993 72 T CB 1.840 70.756 68.868 0.080 0.000 1.045 72 T HN 0.424 nan 8.240 nan 0.000 0.454 73 L N 3.095 123.991 121.223 -0.545 0.000 2.313 73 L HA 0.709 5.448 4.340 0.665 0.000 0.283 73 L C -0.475 176.121 176.870 -0.458 0.000 1.013 73 L CA 0.156 54.484 54.840 -0.853 0.000 0.816 73 L CB 1.483 42.560 42.059 -1.637 0.000 1.236 73 L HN 0.648 nan 8.230 nan 0.000 0.419 74 T N 6.462 120.823 114.554 -0.322 0.000 2.807 74 T HA 0.620 5.369 4.350 0.665 0.000 0.279 74 T C -0.297 174.233 174.700 -0.283 0.000 0.993 74 T CA -0.132 61.819 62.100 -0.247 0.000 0.970 74 T CB 0.890 69.660 68.868 -0.163 0.000 0.950 74 T HN 0.417 nan 8.240 nan 0.000 0.441 75 I N 3.618 123.989 120.570 -0.331 0.000 2.382 75 I HA 0.315 4.884 4.170 0.665 0.000 0.285 75 I C 0.898 176.821 176.117 -0.324 0.000 1.007 75 I CA -0.879 60.144 61.300 -0.461 0.000 1.142 75 I CB 1.556 39.200 38.000 -0.594 0.000 1.289 75 I HN 0.628 nan 8.210 nan 0.000 0.453 76 T N 0.839 115.222 114.554 -0.285 0.000 2.899 76 T HA 0.274 5.023 4.350 0.665 0.000 0.284 76 T C 0.642 175.223 174.700 -0.198 0.000 1.004 76 T CA -0.616 61.367 62.100 -0.196 0.000 1.043 76 T CB 1.346 70.128 68.868 -0.144 0.000 1.013 76 T HN 0.599 nan 8.240 nan 0.000 0.518 77 S N -0.279 115.336 115.700 -0.140 0.000 3.550 77 S HA -0.132 4.736 4.470 0.665 0.000 0.372 77 S C 0.340 174.859 174.600 -0.136 0.000 0.966 77 S CA 0.316 58.446 58.200 -0.116 0.000 1.229 77 S CB -1.998 61.145 63.200 -0.095 0.000 0.917 77 S HN 1.076 nan 8.310 nan 0.000 0.496 78 V N 1.297 121.123 119.914 -0.147 0.000 2.814 78 V HA 0.054 4.573 4.120 0.665 0.000 0.307 78 V C 0.628 176.669 176.094 -0.087 0.000 1.089 78 V CA 0.863 63.076 62.300 -0.145 0.000 1.212 78 V CB 1.014 32.762 31.823 -0.125 0.000 0.912 78 V HN 0.632 nan 8.190 nan 0.000 0.497 79 Q N 4.142 123.906 119.800 -0.060 0.000 2.351 79 Q HA 0.588 5.327 4.340 0.665 0.000 0.273 79 Q C 1.060 177.057 176.000 -0.004 0.000 1.077 79 Q CA -0.271 55.516 55.803 -0.026 0.000 0.843 79 Q CB 1.877 30.612 28.738 -0.006 0.000 1.367 79 Q HN 0.862 nan 8.270 nan 0.000 0.449 80 A N 1.529 124.341 122.820 -0.014 0.000 1.958 80 A HA -0.294 4.425 4.320 0.665 0.000 0.221 80 A C 1.701 179.291 177.584 0.011 0.000 1.178 80 A CA 2.381 54.409 52.037 -0.016 0.000 0.642 80 A CB -0.653 18.326 19.000 -0.034 0.000 0.816 80 A HN 0.895 nan 8.150 nan 0.000 0.453 81 E N -0.541 119.677 120.200 0.030 0.000 2.418 81 E HA -0.136 4.613 4.350 0.665 0.000 0.197 81 E C 0.365 177.027 176.600 0.103 0.000 1.026 81 E CA 0.966 57.397 56.400 0.052 0.000 0.862 81 E CB -0.248 29.485 29.700 0.055 0.000 0.799 81 E HN 0.480 nan 8.360 nan 0.000 0.518 82 D N 0.993 121.476 120.400 0.138 0.000 2.363 82 D HA -0.005 5.034 4.640 0.665 0.000 0.226 82 D C 0.534 176.987 176.300 0.255 0.000 1.020 82 D CA 0.077 54.233 54.000 0.260 0.000 0.892 82 D CB -0.129 40.812 40.800 0.235 0.000 0.900 82 D HN 0.238 nan 8.370 nan 0.000 0.531 83 L N 0.933 122.240 121.223 0.139 0.000 2.628 83 L HA 0.233 4.972 4.340 0.665 0.000 0.274 83 L C -0.189 176.731 176.870 0.084 0.000 1.209 83 L CA 0.331 55.238 54.840 0.112 0.000 0.930 83 L CB -0.138 41.948 42.059 0.044 0.000 1.183 83 L HN 0.030 nan 8.230 nan 0.000 0.492 84 A N 3.675 126.546 122.820 0.084 0.000 2.522 84 A HA 0.618 5.337 4.320 0.665 0.000 0.291 84 A C -1.421 176.103 177.584 -0.100 0.000 1.039 84 A CA -0.450 51.527 52.037 -0.100 0.000 0.643 84 A CB 0.567 19.333 19.000 -0.390 0.000 1.310 84 A HN 0.502 nan 8.150 nan 0.000 0.436 85 V N 0.868 120.674 119.914 -0.180 0.000 2.439 85 V HA 0.489 5.007 4.120 0.665 0.000 0.282 85 V C -1.073 174.796 176.094 -0.375 0.000 1.039 85 V CA -0.110 62.074 62.300 -0.193 0.000 0.913 85 V CB 0.812 32.524 31.823 -0.185 0.000 0.983 85 V HN 0.675 nan 8.190 nan 0.000 0.460 86 Y N 3.788 124.017 120.300 -0.119 0.000 2.335 86 Y HA 0.604 5.553 4.550 0.665 0.000 0.338 86 Y C -0.474 175.419 175.900 -0.011 0.000 0.977 86 Y CA -0.488 57.663 58.100 0.085 0.000 1.114 86 Y CB 1.478 40.062 38.460 0.205 0.000 1.182 86 Y HN 0.531 nan 8.280 nan 0.000 0.463 87 Y N 2.132 122.713 120.300 0.469 0.000 2.393 87 Y HA 0.506 5.455 4.550 0.664 0.000 0.341 87 Y C 0.204 176.277 175.900 0.289 0.000 0.988 87 Y CA -1.264 57.060 58.100 0.373 0.000 1.078 87 Y CB 1.268 39.934 38.460 0.343 0.000 1.203 87 Y HN 0.725 nan 8.280 nan 0.000 0.453 88 c N 2.071 120.706 118.600 0.058 0.000 2.351 88 c HA 0.841 5.810 4.570 0.665 0.000 0.359 88 c C -0.554 173.465 174.090 -0.118 0.000 1.193 88 c CA -1.059 54.998 56.329 -0.454 0.000 2.270 88 c CB 1.079 42.937 42.510 -1.087 0.000 2.369 88 c HN 0.938 nan 8.230 nan 0.000 0.553 89 K N 1.908 122.154 120.400 -0.255 0.000 2.581 89 K HA 0.360 5.079 4.320 0.665 0.000 0.249 89 K C -1.054 175.365 176.600 -0.302 0.000 0.966 89 K CA -0.020 56.055 56.287 -0.352 0.000 0.811 89 K CB 1.694 33.883 32.500 -0.519 0.000 1.223 89 K HN 0.990 nan 8.250 nan 0.000 0.438 90 Q N 1.284 120.931 119.800 -0.255 0.000 2.259 90 Q HA 0.331 5.070 4.340 0.665 0.000 0.246 90 Q C -0.210 175.744 176.000 -0.075 0.000 0.920 90 Q CA -0.211 55.514 55.803 -0.130 0.000 0.895 90 Q CB 1.632 30.331 28.738 -0.066 0.000 1.220 90 Q HN 0.470 nan 8.270 nan 0.000 0.439 91 S N 0.703 116.443 115.700 0.066 0.000 2.941 91 S HA 0.107 4.976 4.470 0.665 0.000 0.251 91 S C 0.177 174.951 174.600 0.290 0.000 1.029 91 S CA -0.559 57.694 58.200 0.089 0.000 1.062 91 S CB -0.424 62.772 63.200 -0.007 0.000 0.977 91 S HN 0.695 nan 8.310 nan 0.000 0.552 92 Y N 2.739 123.155 120.300 0.193 0.000 2.263 92 Y HA 0.280 5.229 4.550 0.665 0.000 0.292 92 Y C 0.618 176.579 175.900 0.100 0.000 1.130 92 Y CA 1.078 59.282 58.100 0.173 0.000 1.179 92 Y CB 0.105 38.572 38.460 0.011 0.000 0.998 92 Y HN 0.533 nan 8.280 nan 0.000 0.532 93 N N 0.696 119.535 118.700 0.233 0.000 2.581 93 N HA 0.300 5.439 4.740 0.665 0.000 0.279 93 N C -0.944 174.609 175.510 0.072 0.000 1.124 93 N CA -0.230 52.897 53.050 0.128 0.000 0.833 93 N CB 0.501 39.100 38.487 0.186 0.000 1.338 93 N HN 0.248 nan 8.380 nan 0.000 0.533 94 L N 0.188 121.432 121.223 0.035 0.000 7.010 94 L HA -0.384 4.354 4.340 0.665 0.000 0.053 94 L C -0.416 176.448 176.870 -0.010 0.000 1.604 94 L CA 1.050 55.895 54.840 0.008 0.000 1.640 94 L CB -0.745 41.318 42.059 0.006 0.000 2.749 94 L HN 0.590 nan 8.230 nan 0.000 1.088 95 R N -1.338 119.136 120.500 -0.044 0.000 2.740 95 R HA 0.751 5.490 4.340 0.665 0.000 0.273 95 R C -1.441 174.779 176.300 -0.132 0.000 0.998 95 R CA -0.435 55.591 56.100 -0.123 0.000 0.900 95 R CB 2.188 32.369 30.300 -0.198 0.000 1.223 95 R HN 0.499 nan 8.270 nan 0.000 0.466 96 T N 1.517 115.940 114.554 -0.218 0.000 3.105 96 T HA 0.472 5.221 4.350 0.665 0.000 0.321 96 T C -1.195 173.350 174.700 -0.258 0.000 1.135 96 T CA -0.641 61.376 62.100 -0.139 0.000 1.053 96 T CB 0.688 69.531 68.868 -0.043 0.000 1.133 96 T HN 0.213 nan 8.240 nan 0.000 0.463 97 F N 1.547 121.478 119.950 -0.033 0.000 2.379 97 F HA 0.608 5.534 4.527 0.665 0.000 0.332 97 F C 1.459 177.284 175.800 0.042 0.000 1.096 97 F CA -0.232 57.760 58.000 -0.012 0.000 1.105 97 F CB 0.873 39.824 39.000 -0.081 0.000 1.189 97 F HN 0.732 nan 8.300 nan 0.000 0.515 98 G N 0.609 109.566 108.800 0.262 0.000 2.684 98 G HA2 0.340 4.699 3.960 0.665 0.000 0.255 98 G HA3 0.340 4.699 3.960 0.665 0.000 0.255 98 G C 0.994 176.096 174.900 0.338 0.000 1.219 98 G CA -0.248 44.987 45.100 0.225 0.000 0.901 98 G HN 0.928 nan 8.290 nan 0.000 0.548 99 G N -1.475 107.468 108.800 0.239 0.000 2.920 99 G HA2 0.496 4.854 3.960 0.665 0.000 0.208 99 G HA3 0.496 4.854 3.960 0.665 0.000 0.208 99 G C 0.949 175.973 174.900 0.207 0.000 1.159 99 G CA 0.899 46.141 45.100 0.237 0.000 0.784 99 G HN 1.954 nan 8.290 nan 0.000 0.535 100 G N -1.518 107.332 108.800 0.084 0.000 2.692 100 G HA2 0.097 4.455 3.960 0.665 0.000 0.686 100 G HA3 0.097 4.455 3.960 0.665 0.000 0.686 100 G C -0.568 174.282 174.900 -0.084 0.000 1.243 100 G CA -0.382 44.521 45.100 -0.329 0.000 0.782 100 G HN 0.547 nan 8.290 nan 0.000 0.625 101 T N 2.139 116.671 114.554 -0.037 0.000 2.812 101 T HA 0.552 5.300 4.350 0.665 0.000 0.282 101 T C 0.214 174.965 174.700 0.085 0.000 0.990 101 T CA -0.593 61.549 62.100 0.070 0.000 0.960 101 T CB 1.329 70.286 68.868 0.148 0.000 0.948 101 T HN 0.611 nan 8.240 nan 0.000 0.438 102 K N 2.529 122.970 120.400 0.068 0.000 2.262 102 K HA 0.449 5.168 4.320 0.665 0.000 0.282 102 K C -0.691 175.985 176.600 0.128 0.000 1.066 102 K CA -0.704 55.634 56.287 0.086 0.000 0.901 102 K CB 0.759 33.294 32.500 0.059 0.000 1.089 102 K HN 0.262 nan 8.250 nan 0.000 0.476 103 L N 4.025 125.362 121.223 0.191 0.000 2.265 103 L HA 0.236 4.975 4.340 0.665 0.000 0.289 103 L C -0.605 176.354 176.870 0.148 0.000 1.033 103 L CA 0.143 55.088 54.840 0.175 0.000 0.814 103 L CB 0.575 42.784 42.059 0.250 0.000 1.203 103 L HN 0.589 nan 8.230 nan 0.000 0.423 104 E N 5.477 125.751 120.200 0.124 0.000 2.232 104 E HA 0.497 5.246 4.350 0.665 0.000 0.264 104 E C -0.999 175.666 176.600 0.108 0.000 0.973 104 E CA -1.035 55.446 56.400 0.134 0.000 0.849 104 E CB 2.068 31.879 29.700 0.184 0.000 1.198 104 E HN 0.350 nan 8.360 nan 0.000 0.407 105 I N 1.624 122.250 120.570 0.094 0.000 2.378 105 I HA 0.248 4.817 4.170 0.665 0.000 0.291 105 I C 0.081 176.214 176.117 0.027 0.000 0.992 105 I CA -0.729 60.590 61.300 0.033 0.000 1.154 105 I CB 1.133 39.119 38.000 -0.024 0.000 1.315 105 I HN 0.475 nan 8.210 nan 0.000 0.448 106 K N 7.176 127.578 120.400 0.003 0.000 2.174 106 K HA 0.568 5.287 4.320 0.665 0.000 0.275 106 K C -0.254 176.193 176.600 -0.255 0.000 1.015 106 K CA -0.390 55.873 56.287 -0.040 0.000 0.933 106 K CB 1.302 33.834 32.500 0.054 0.000 1.025 106 K HN 0.801 nan 8.250 nan 0.000 0.463 107 R N 1.446 121.598 120.500 -0.580 0.000 2.810 107 R HA 0.614 5.352 4.340 0.665 0.000 0.266 107 R C -1.342 174.766 176.300 -0.321 0.000 1.061 107 R CA -1.115 54.714 56.100 -0.452 0.000 0.943 107 R CB 0.633 30.639 30.300 -0.490 0.000 1.237 107 R HN 0.479 nan 8.270 nan 0.000 0.459 108 A N 1.109 123.846 122.820 -0.138 0.000 2.498 108 A HA 0.185 4.904 4.320 0.665 0.000 0.239 108 A C -0.585 177.067 177.584 0.113 0.000 1.068 108 A CA -0.153 51.888 52.037 0.006 0.000 0.766 108 A CB -0.197 18.811 19.000 0.013 0.000 1.003 108 A HN 0.653 nan 8.150 nan 0.000 0.497 109 D N 0.519 121.055 120.400 0.227 0.000 2.472 109 D HA 0.406 5.445 4.640 0.665 0.000 0.237 109 D C 0.166 176.636 176.300 0.283 0.000 1.141 109 D CA 1.611 55.819 54.000 0.347 0.000 0.875 109 D CB 0.726 41.685 40.800 0.266 0.000 1.192 109 D HN 0.771 nan 8.370 nan 0.000 0.450 110 A N 0.966 124.004 122.820 0.365 0.000 2.427 110 A HA 0.684 5.402 4.320 0.665 0.000 0.298 110 A C -0.460 177.268 177.584 0.240 0.000 1.036 110 A CA -0.683 51.505 52.037 0.252 0.000 0.701 110 A CB 1.496 20.620 19.000 0.207 0.000 1.250 110 A HN 0.555 nan 8.150 nan 0.000 0.412 111 A N 3.555 126.471 122.820 0.159 0.000 2.371 111 A HA 0.738 5.457 4.320 0.665 0.000 0.257 111 A C -2.261 175.348 177.584 0.040 0.000 1.089 111 A CA -1.290 50.793 52.037 0.077 0.000 0.794 111 A CB -0.302 18.750 19.000 0.085 0.000 1.029 111 A HN 0.599 nan 8.150 nan 0.000 0.488 112 P HA 0.226 nan 4.420 nan 0.000 0.274 112 P C -0.530 176.792 177.300 0.036 0.000 1.231 112 P CA 0.008 63.127 63.100 0.032 0.000 0.790 112 P CB 0.696 32.282 31.700 -0.189 0.000 0.951 113 T N 1.627 116.230 114.554 0.082 0.000 2.733 113 T HA 0.326 5.075 4.350 0.665 0.000 0.294 113 T C 0.042 174.787 174.700 0.075 0.000 0.956 113 T CA -0.305 61.833 62.100 0.065 0.000 0.987 113 T CB 0.359 69.270 68.868 0.073 0.000 0.920 113 T HN 0.079 nan 8.240 nan 0.000 0.470 114 V N 3.482 123.418 119.914 0.036 0.000 2.435 114 V HA 0.618 5.137 4.120 0.665 0.000 0.290 114 V C 0.044 176.153 176.094 0.025 0.000 1.030 114 V CA -0.619 61.696 62.300 0.025 0.000 0.881 114 V CB 1.838 33.632 31.823 -0.047 0.000 0.983 114 V HN 0.917 nan 8.190 nan 0.000 0.445 115 S N 4.681 120.419 115.700 0.064 0.000 2.547 115 S HA 0.687 5.556 4.470 0.665 0.000 0.281 115 S C -0.727 173.758 174.600 -0.192 0.000 1.118 115 S CA -0.403 57.767 58.200 -0.050 0.000 0.947 115 S CB 1.883 65.182 63.200 0.165 0.000 1.053 115 S HN 0.675 nan 8.310 nan 0.000 0.482 116 I N 2.687 122.997 120.570 -0.433 0.000 2.603 116 I HA 0.673 5.242 4.170 0.665 0.000 0.300 116 I C -1.901 173.805 176.117 -0.684 0.000 1.017 116 I CA -1.103 60.023 61.300 -0.290 0.000 1.098 116 I CB 1.114 39.127 38.000 0.022 0.000 1.279 116 I HN 0.576 nan 8.210 nan 0.000 0.437 117 F N 7.085 127.042 119.950 0.011 0.000 2.539 117 F HA 0.531 5.455 4.527 0.662 0.000 0.318 117 F C -2.252 173.409 175.800 -0.233 0.000 1.135 117 F CA -1.985 55.940 58.000 -0.125 0.000 0.915 117 F CB 1.604 40.523 39.000 -0.133 0.000 1.176 117 F HN 0.242 nan 8.300 nan 0.000 0.440 118 P HA 0.223 nan 4.420 nan 0.000 0.276 118 P C -2.672 174.461 177.300 -0.278 0.000 1.252 118 P CA -1.615 61.096 63.100 -0.648 0.000 0.802 118 P CB 0.102 31.184 31.700 -1.030 0.000 1.035 119 P HA -0.006 nan 4.420 nan 0.000 0.266 119 P C 0.218 177.405 177.300 -0.188 0.000 1.195 119 P CA 0.345 63.273 63.100 -0.288 0.000 0.768 119 P CB 0.057 31.456 31.700 -0.502 0.000 0.838 120 S N 0.658 116.275 115.700 -0.139 0.000 2.592 120 S HA 0.119 4.988 4.470 0.665 0.000 0.271 120 S C 1.526 176.080 174.600 -0.077 0.000 1.326 120 S CA 0.060 58.206 58.200 -0.090 0.000 1.024 120 S CB 0.459 63.615 63.200 -0.074 0.000 0.921 120 S HN 0.514 nan 8.310 nan 0.000 0.527 121 S N 0.944 116.616 115.700 -0.047 0.000 2.399 121 S HA -0.185 4.684 4.470 0.665 0.000 0.231 121 S C 1.629 176.209 174.600 -0.033 0.000 1.022 121 S CA 0.931 59.113 58.200 -0.030 0.000 0.983 121 S CB -0.795 62.397 63.200 -0.013 0.000 0.803 121 S HN 0.902 nan 8.310 nan 0.000 0.480 122 E N 1.359 121.537 120.200 -0.037 0.000 2.268 122 E HA -0.221 4.527 4.350 0.665 0.000 0.195 122 E C 2.072 178.646 176.600 -0.044 0.000 0.995 122 E CA 1.104 57.484 56.400 -0.034 0.000 0.836 122 E CB -0.424 29.257 29.700 -0.032 0.000 0.763 122 E HN 0.797 nan 8.360 nan 0.000 0.491 123 Q N 0.773 120.536 119.800 -0.062 0.000 2.123 123 Q HA 0.015 4.754 4.340 0.665 0.000 0.196 123 Q C 2.475 178.432 176.000 -0.072 0.000 0.958 123 Q CA 0.344 56.103 55.803 -0.074 0.000 0.841 123 Q CB 0.082 28.758 28.738 -0.104 0.000 0.915 123 Q HN 0.288 nan 8.270 nan 0.000 0.455 124 L N 0.272 121.448 121.223 -0.077 0.000 2.083 124 L HA -0.176 4.563 4.340 0.665 0.000 0.209 124 L C 2.620 179.476 176.870 -0.024 0.000 1.083 124 L CA 1.511 56.318 54.840 -0.056 0.000 0.752 124 L CB -0.617 41.421 42.059 -0.035 0.000 0.899 124 L HN 0.315 nan 8.230 nan 0.000 0.433 125 T N -1.758 112.783 114.554 -0.021 0.000 2.849 125 T HA -0.215 4.533 4.350 0.665 0.000 0.270 125 T C 2.053 176.746 174.700 -0.013 0.000 1.066 125 T CA 1.772 63.865 62.100 -0.011 0.000 1.130 125 T CB -0.063 68.798 68.868 -0.012 0.000 0.864 125 T HN 0.268 nan 8.240 nan 0.000 0.481 126 S N -1.305 114.382 115.700 -0.022 0.000 2.527 126 S HA 0.307 5.176 4.470 0.665 0.000 0.222 126 S C 1.516 176.105 174.600 -0.019 0.000 0.985 126 S CA 1.115 59.302 58.200 -0.022 0.000 0.921 126 S CB -0.361 62.821 63.200 -0.030 0.000 0.772 126 S HN 0.910 nan 8.310 nan 0.000 0.529 127 G N -0.323 108.466 108.800 -0.018 0.000 2.176 127 G HA2 -0.104 4.255 3.960 0.665 0.000 0.232 127 G HA3 -0.104 4.255 3.960 0.665 0.000 0.232 127 G C 0.236 175.123 174.900 -0.022 0.000 0.986 127 G CA -0.133 44.960 45.100 -0.011 0.000 0.643 127 G HN 0.906 nan 8.290 nan 0.000 0.522 128 G N -0.876 107.895 108.800 -0.048 0.000 2.511 128 G HA2 0.891 5.250 3.960 0.665 0.000 0.318 128 G HA3 0.891 5.250 3.960 0.665 0.000 0.318 128 G C -0.461 174.354 174.900 -0.141 0.000 1.210 128 G CA -0.116 44.939 45.100 -0.076 0.000 0.969 128 G HN 1.661 nan 8.290 nan 0.000 0.484 129 A N 0.489 123.191 122.820 -0.197 0.000 2.530 129 A HA 0.686 5.404 4.320 0.665 0.000 0.279 129 A C -0.347 177.033 177.584 -0.340 0.000 1.109 129 A CA -0.445 51.365 52.037 -0.378 0.000 0.763 129 A CB 1.094 19.698 19.000 -0.660 0.000 1.257 129 A HN 0.707 nan 8.150 nan 0.000 0.424 130 S N 1.016 116.542 115.700 -0.290 0.000 2.442 130 S HA 0.590 5.459 4.470 0.665 0.000 0.297 130 S C -0.050 174.408 174.600 -0.237 0.000 1.131 130 S CA -0.493 57.562 58.200 -0.242 0.000 1.092 130 S CB 1.426 64.524 63.200 -0.170 0.000 0.998 130 S HN 0.630 nan 8.310 nan 0.000 0.478 131 V N 3.876 123.650 119.914 -0.233 0.000 2.435 131 V HA 0.509 5.027 4.120 0.665 0.000 0.290 131 V C -0.206 175.884 176.094 -0.006 0.000 1.030 131 V CA -0.652 61.604 62.300 -0.073 0.000 0.881 131 V CB 1.515 33.350 31.823 0.020 0.000 0.983 131 V HN 0.652 nan 8.190 nan 0.000 0.445 132 V N 3.552 123.549 119.914 0.139 0.000 2.555 132 V HA 0.475 4.994 4.120 0.665 0.000 0.302 132 V C -0.333 175.884 176.094 0.204 0.000 1.038 132 V CA -0.484 61.866 62.300 0.083 0.000 0.887 132 V CB 1.870 33.569 31.823 -0.206 0.000 0.991 132 V HN 1.015 nan 8.190 nan 0.000 0.434 133 c N 6.017 124.707 118.600 0.149 0.000 2.396 133 c HA 0.737 5.706 4.570 0.665 0.000 0.321 133 c C -0.807 173.253 174.090 -0.050 0.000 1.233 133 c CA -0.684 55.668 56.329 0.037 0.000 1.440 133 c CB -0.043 42.438 42.510 -0.048 0.000 2.110 133 c HN 0.670 nan 8.230 nan 0.000 0.473 134 F N 6.485 126.561 119.950 0.210 0.000 2.408 134 F HA 0.610 5.541 4.527 0.673 0.000 0.344 134 F C 0.090 175.932 175.800 0.070 0.000 1.112 134 F CA -1.048 57.035 58.000 0.139 0.000 1.096 134 F CB 1.142 40.256 39.000 0.190 0.000 1.129 134 F HN 0.191 nan 8.300 nan 0.000 0.486 135 L N 4.110 125.479 121.223 0.244 0.000 2.324 135 L HA 0.381 5.119 4.340 0.665 0.000 0.274 135 L C -0.540 176.519 176.870 0.315 0.000 1.012 135 L CA -0.511 54.416 54.840 0.145 0.000 0.859 135 L CB 0.552 42.574 42.059 -0.062 0.000 1.224 135 L HN 0.631 nan 8.230 nan 0.000 0.429 136 N N 2.887 121.745 118.700 0.264 0.000 2.405 136 N HA 0.341 5.480 4.740 0.665 0.000 0.299 136 N C -0.428 175.209 175.510 0.211 0.000 1.075 136 N CA -0.754 52.420 53.050 0.208 0.000 0.884 136 N CB 0.981 39.527 38.487 0.098 0.000 1.194 136 N HN 0.444 nan 8.380 nan 0.000 0.491 137 N N 0.688 119.441 118.700 0.089 0.000 2.726 137 N HA -0.192 4.947 4.740 0.665 0.000 0.253 137 N C -1.551 174.027 175.510 0.112 0.000 1.059 137 N CA 0.692 53.759 53.050 0.028 0.000 0.701 137 N CB -1.355 37.150 38.487 0.030 0.000 0.899 137 N HN 0.418 nan 8.380 nan 0.000 0.548 138 F N -2.076 117.919 119.950 0.076 0.000 2.575 138 F HA 0.861 5.788 4.527 0.666 0.000 0.330 138 F C -0.355 175.607 175.800 0.270 0.000 1.056 138 F CA -1.426 56.594 58.000 0.034 0.000 0.964 138 F CB 1.339 40.183 39.000 -0.260 0.000 1.258 138 F HN 0.006 nan 8.300 nan 0.000 0.484 139 Y N 1.889 122.422 120.300 0.387 0.000 2.480 139 Y HA 0.493 5.442 4.550 0.665 0.000 0.329 139 Y C -2.919 173.324 175.900 0.571 0.000 1.127 139 Y CA -2.159 56.207 58.100 0.443 0.000 1.037 139 Y CB 2.500 41.117 38.460 0.261 0.000 1.320 139 Y HN 0.524 nan 8.280 nan 0.000 0.446 140 P HA 0.147 nan 4.420 nan 0.000 0.289 140 P C -0.151 177.118 177.300 -0.051 0.000 1.299 140 P CA -0.143 62.535 63.100 -0.703 0.000 0.766 140 P CB 1.359 32.764 31.700 -0.492 0.000 1.226 141 K N -0.732 119.425 120.400 -0.405 0.000 2.148 141 K HA -0.071 4.648 4.320 0.665 0.000 0.204 141 K C 0.134 176.858 176.600 0.206 0.000 1.050 141 K CA 0.932 57.006 56.287 -0.356 0.000 0.942 141 K CB -0.316 31.570 32.500 -1.023 0.000 0.724 141 K HN 0.381 nan 8.250 nan 0.000 0.446 142 D N 0.979 121.416 120.400 0.061 0.000 2.417 142 D HA 0.118 5.157 4.640 0.665 0.000 0.250 142 D C -0.422 176.017 176.300 0.232 0.000 1.166 142 D CA 0.579 54.634 54.000 0.092 0.000 0.881 142 D CB 0.928 41.709 40.800 -0.031 0.000 1.164 142 D HN 0.200 nan 8.370 nan 0.000 0.467 143 I N 1.782 122.509 120.570 0.262 0.000 2.842 143 I HA 0.179 4.748 4.170 0.665 0.000 0.297 143 I C -1.432 174.765 176.117 0.132 0.000 1.380 143 I CA -0.727 60.659 61.300 0.144 0.000 1.018 143 I CB 2.245 40.175 38.000 -0.117 0.000 1.311 143 I HN 0.137 nan 8.210 nan 0.000 0.439 144 N N 5.703 124.423 118.700 0.033 0.000 2.372 144 N HA 0.561 5.700 4.740 0.665 0.000 0.291 144 N C -1.890 173.594 175.510 -0.043 0.000 1.024 144 N CA -0.273 52.792 53.050 0.024 0.000 0.873 144 N CB 2.097 40.587 38.487 0.005 0.000 1.206 144 N HN 0.333 nan 8.380 nan 0.000 0.486 145 V N 3.371 123.262 119.914 -0.038 0.000 2.540 145 V HA 0.445 4.964 4.120 0.665 0.000 0.302 145 V C -0.311 175.721 176.094 -0.104 0.000 1.035 145 V CA -0.720 61.501 62.300 -0.132 0.000 0.873 145 V CB 1.777 33.496 31.823 -0.173 0.000 0.992 145 V HN 0.567 nan 8.190 nan 0.000 0.428 146 K N 3.258 123.547 120.400 -0.185 0.000 2.324 146 K HA 0.503 5.221 4.320 0.665 0.000 0.253 146 K C -1.649 174.806 176.600 -0.242 0.000 0.932 146 K CA -0.510 55.714 56.287 -0.105 0.000 0.799 146 K CB 2.414 34.877 32.500 -0.062 0.000 1.154 146 K HN 0.575 nan 8.250 nan 0.000 0.425 147 W N 2.591 123.883 121.300 -0.012 0.000 2.433 147 W HA 0.359 5.409 4.660 0.650 0.000 0.315 147 W C 0.043 176.538 176.519 -0.041 0.000 1.087 147 W CA -0.502 56.836 57.345 -0.012 0.000 1.205 147 W CB 1.203 30.670 29.460 0.012 0.000 1.288 147 W HN 0.108 nan 8.180 nan 0.000 0.504 148 K N 4.469 124.964 120.400 0.159 0.000 2.378 148 K HA 0.616 5.335 4.320 0.665 0.000 0.252 148 K C -1.055 175.512 176.600 -0.055 0.000 0.931 148 K CA -0.972 55.328 56.287 0.022 0.000 0.794 148 K CB 2.463 34.938 32.500 -0.041 0.000 1.181 148 K HN 0.402 nan 8.250 nan 0.000 0.425 149 I N 2.361 122.824 120.570 -0.177 0.000 2.447 149 I HA 0.078 4.647 4.170 0.665 0.000 0.287 149 I C -0.603 175.281 176.117 -0.389 0.000 1.023 149 I CA -0.509 60.539 61.300 -0.420 0.000 1.083 149 I CB 1.696 39.416 38.000 -0.466 0.000 1.245 149 I HN 0.645 nan 8.210 nan 0.000 0.434 150 D N 5.387 125.563 120.400 -0.373 0.000 2.701 150 D HA -0.202 4.837 4.640 0.665 0.000 0.235 150 D C 1.173 177.388 176.300 -0.143 0.000 1.155 150 D CA 1.789 55.666 54.000 -0.204 0.000 0.649 150 D CB -0.809 39.932 40.800 -0.098 0.000 1.050 150 D HN 1.146 nan 8.370 nan 0.000 0.425 151 G N -1.248 107.468 108.800 -0.141 0.000 2.179 151 G HA2 -0.290 4.069 3.960 0.665 0.000 0.260 151 G HA3 -0.290 4.069 3.960 0.665 0.000 0.260 151 G C 0.294 175.145 174.900 -0.081 0.000 0.977 151 G CA 0.734 45.777 45.100 -0.095 0.000 0.641 151 G HN 1.203 nan 8.290 nan 0.000 0.533 152 S N -0.346 115.295 115.700 -0.100 0.000 2.454 152 S HA 0.656 5.525 4.470 0.665 0.000 0.306 152 S C -0.252 174.311 174.600 -0.060 0.000 1.100 152 S CA -0.300 57.855 58.200 -0.075 0.000 1.087 152 S CB 2.608 65.761 63.200 -0.077 0.000 1.019 152 S HN 0.529 nan 8.310 nan 0.000 0.480 153 E N 1.506 121.688 120.200 -0.029 0.000 2.376 153 E HA 0.173 4.922 4.350 0.665 0.000 0.266 153 E C 0.104 176.712 176.600 0.013 0.000 1.009 153 E CA -0.223 56.179 56.400 0.004 0.000 0.902 153 E CB 0.570 30.275 29.700 0.008 0.000 0.972 153 E HN 0.676 nan 8.360 nan 0.000 0.439 158 V N 1.868 121.747 119.914 -0.058 0.000 2.483 158 V HA 0.664 5.183 4.120 0.665 0.000 0.295 158 V C -0.462 175.644 176.094 0.020 0.000 1.035 158 V CA -1.038 61.237 62.300 -0.041 0.000 0.896 158 V CB 2.174 34.021 31.823 0.040 0.000 0.986 158 V HN 0.237 nan 8.190 nan 0.000 0.447 159 L N 5.448 126.686 121.223 0.025 0.000 2.316 159 L HA 0.586 5.324 4.340 0.665 0.000 0.280 159 L C -0.522 176.402 176.870 0.089 0.000 1.006 159 L CA -0.024 54.849 54.840 0.055 0.000 0.836 159 L CB 0.686 42.762 42.059 0.028 0.000 1.221 159 L HN 0.737 nan 8.230 nan 0.000 0.418 160 N N 2.798 121.572 118.700 0.124 0.000 2.399 160 N HA 0.556 5.695 4.740 0.665 0.000 0.295 160 N C -1.063 174.540 175.510 0.155 0.000 1.048 160 N CA -0.346 52.765 53.050 0.101 0.000 0.886 160 N CB 1.804 40.382 38.487 0.151 0.000 1.185 160 N HN 0.581 nan 8.380 nan 0.000 0.487 161 S N 1.732 117.467 115.700 0.058 0.000 2.619 161 S HA 0.371 5.240 4.470 0.665 0.000 0.280 161 S C -1.674 173.008 174.600 0.136 0.000 1.150 161 S CA -0.685 57.631 58.200 0.193 0.000 0.978 161 S CB 0.716 64.008 63.200 0.154 0.000 1.041 161 S HN 0.484 nan 8.310 nan 0.000 0.485 162 W N 3.818 125.200 121.300 0.136 0.000 2.469 162 W HA 0.306 5.366 4.660 0.667 0.000 0.320 162 W C 0.780 177.376 176.519 0.129 0.000 1.086 162 W CA -0.719 56.718 57.345 0.153 0.000 1.211 162 W CB 1.761 31.304 29.460 0.138 0.000 1.298 162 W HN 0.769 nan 8.180 nan 0.000 0.525 163 T N -0.645 114.093 114.554 0.305 0.000 2.860 163 T HA 0.058 4.807 4.350 0.665 0.000 0.299 163 T C 0.250 175.106 174.700 0.259 0.000 1.045 163 T CA -0.679 61.543 62.100 0.203 0.000 1.071 163 T CB 1.142 70.068 68.868 0.096 0.000 0.985 163 T HN 0.245 nan 8.240 nan 0.000 0.537 164 D N 1.039 121.535 120.400 0.160 0.000 2.378 164 D HA 0.026 5.064 4.640 0.665 0.000 0.238 164 D C 0.557 176.868 176.300 0.019 0.000 1.180 164 D CA 0.004 54.085 54.000 0.134 0.000 0.895 164 D CB 0.507 41.349 40.800 0.070 0.000 1.192 164 D HN 0.688 nan 8.370 nan 0.000 0.438 165 Q N 0.738 120.473 119.800 -0.108 0.000 2.369 165 Q HA -0.090 4.649 4.340 0.665 0.000 0.295 165 Q C -0.636 175.222 176.000 -0.238 0.000 1.075 165 Q CA 0.191 55.711 55.803 -0.472 0.000 0.941 165 Q CB 0.532 28.992 28.738 -0.463 0.000 1.260 165 Q HN 0.302 nan 8.270 nan 0.000 0.417 166 D N 0.640 120.885 120.400 -0.257 0.000 2.351 166 D HA 0.052 5.091 4.640 0.665 0.000 0.251 166 D C 0.158 176.393 176.300 -0.109 0.000 1.137 166 D CA 0.160 54.073 54.000 -0.145 0.000 0.879 166 D CB 0.913 41.632 40.800 -0.135 0.000 1.181 166 D HN 0.506 nan 8.370 nan 0.000 0.448 167 S N 2.837 118.497 115.700 -0.066 0.000 2.515 167 S HA -0.088 4.781 4.470 0.665 0.000 0.231 167 S C 1.501 176.079 174.600 -0.036 0.000 0.987 167 S CA 0.442 58.618 58.200 -0.040 0.000 0.936 167 S CB 0.036 63.224 63.200 -0.020 0.000 0.766 167 S HN 0.537 nan 8.310 nan 0.000 0.528 168 K N 1.399 121.771 120.400 -0.047 0.000 2.225 168 K HA -0.016 4.703 4.320 0.665 0.000 0.204 168 K C 0.966 177.535 176.600 -0.051 0.000 1.047 168 K CA 1.274 57.538 56.287 -0.040 0.000 0.970 168 K CB 0.118 32.598 32.500 -0.034 0.000 0.939 168 K HN 0.262 nan 8.250 nan 0.000 0.472 169 D N -0.753 119.608 120.400 -0.066 0.000 2.398 169 D HA 0.080 5.118 4.640 0.665 0.000 0.210 169 D C -0.252 175.985 176.300 -0.105 0.000 1.094 169 D CA 0.158 54.115 54.000 -0.071 0.000 0.839 169 D CB 0.659 41.428 40.800 -0.053 0.000 0.963 169 D HN 0.129 nan 8.370 nan 0.000 0.506 170 S N -0.838 114.783 115.700 -0.131 0.000 3.476 170 S HA -0.195 4.673 4.470 0.665 0.000 0.309 170 S C 0.649 175.125 174.600 -0.207 0.000 1.222 170 S CA 1.146 59.238 58.200 -0.180 0.000 0.922 170 S CB -2.664 60.425 63.200 -0.186 0.000 1.023 170 S HN 0.860 nan 8.310 nan 0.000 0.591 171 T N -1.332 113.110 114.554 -0.186 0.000 2.862 171 T HA 0.718 5.467 4.350 0.665 0.000 0.276 171 T C -0.214 174.225 174.700 -0.436 0.000 0.974 171 T CA -0.590 61.417 62.100 -0.156 0.000 0.966 171 T CB 0.871 69.696 68.868 -0.070 0.000 1.072 171 T HN 0.174 nan 8.240 nan 0.000 0.538 172 Y N -0.584 119.532 120.300 -0.306 0.000 2.528 172 Y HA 0.648 5.597 4.550 0.664 0.000 0.335 172 Y C 0.610 176.089 175.900 -0.701 0.000 1.093 172 Y CA -0.767 57.058 58.100 -0.458 0.000 1.134 172 Y CB 2.464 40.618 38.460 -0.510 0.000 1.253 172 Y HN 0.778 nan 8.280 nan 0.000 0.478 173 S N 2.431 118.033 115.700 -0.163 0.000 2.632 173 S HA 0.702 5.571 4.470 0.665 0.000 0.289 173 S C -1.316 173.339 174.600 0.092 0.000 1.115 173 S CA -0.939 57.253 58.200 -0.013 0.000 0.889 173 S CB 2.069 65.277 63.200 0.013 0.000 1.116 173 S HN 0.645 nan 8.310 nan 0.000 0.486 174 M N 1.876 121.562 119.600 0.143 0.000 2.433 174 M HA 0.550 5.429 4.480 0.665 0.000 0.290 174 M C -1.616 174.689 176.300 0.008 0.000 1.173 174 M CA -0.347 54.848 55.300 -0.175 0.000 0.905 174 M CB 2.142 34.381 32.600 -0.602 0.000 1.692 174 M HN 0.658 nan 8.290 nan 0.000 0.462 175 S N 1.922 117.624 115.700 0.003 0.000 2.473 175 S HA 0.653 5.522 4.470 0.665 0.000 0.307 175 S C -1.309 173.313 174.600 0.037 0.000 1.094 175 S CA -0.407 57.888 58.200 0.158 0.000 1.070 175 S CB 1.675 65.056 63.200 0.302 0.000 1.019 175 S HN 0.699 nan 8.310 nan 0.000 0.480 176 S N 3.103 118.854 115.700 0.085 0.000 2.519 176 S HA 0.685 5.554 4.470 0.665 0.000 0.309 176 S C -1.043 173.727 174.600 0.282 0.000 1.100 176 S CA -0.387 57.932 58.200 0.198 0.000 1.059 176 S CB 1.078 64.451 63.200 0.289 0.000 1.008 176 S HN 0.743 nan 8.310 nan 0.000 0.478 177 T N 5.210 119.845 114.554 0.135 0.000 2.809 177 T HA 0.425 5.173 4.350 0.665 0.000 0.284 177 T C -0.942 173.625 174.700 -0.221 0.000 0.992 177 T CA -0.404 61.681 62.100 -0.026 0.000 0.957 177 T CB 1.014 69.855 68.868 -0.045 0.000 0.942 177 T HN 0.539 nan 8.240 nan 0.000 0.439 178 L N 4.025 124.911 121.223 -0.561 0.000 2.275 178 L HA 0.641 5.380 4.340 0.665 0.000 0.288 178 L C -0.305 176.328 176.870 -0.394 0.000 1.046 178 L CA 0.294 54.725 54.840 -0.682 0.000 0.805 178 L CB 1.072 42.338 42.059 -1.322 0.000 1.193 178 L HN 0.558 nan 8.230 nan 0.000 0.426 179 T N 6.492 120.894 114.554 -0.254 0.000 2.792 179 T HA 0.654 5.403 4.350 0.665 0.000 0.280 179 T C -0.357 174.269 174.700 -0.123 0.000 0.990 179 T CA -0.359 61.635 62.100 -0.177 0.000 0.960 179 T CB 0.931 69.723 68.868 -0.127 0.000 0.939 179 T HN 0.464 nan 8.240 nan 0.000 0.439 180 L N 1.932 123.094 121.223 -0.101 0.000 2.283 180 L HA 0.651 5.390 4.340 0.665 0.000 0.259 180 L C 0.899 177.758 176.870 -0.017 0.000 1.027 180 L CA -1.357 53.470 54.840 -0.022 0.000 0.828 180 L CB 2.029 44.125 42.059 0.062 0.000 1.380 180 L HN 0.657 nan 8.230 nan 0.000 0.425 181 T N -2.986 111.583 114.554 0.026 0.000 2.860 181 T HA 0.108 4.857 4.350 0.665 0.000 0.299 181 T C 0.818 175.561 174.700 0.072 0.000 1.045 181 T CA -0.481 61.636 62.100 0.029 0.000 1.071 181 T CB 1.396 70.287 68.868 0.037 0.000 0.985 181 T HN 0.714 nan 8.240 nan 0.000 0.537 182 K N 0.683 121.116 120.400 0.055 0.000 2.063 182 K HA -0.190 4.529 4.320 0.665 0.000 0.208 182 K C 1.487 178.177 176.600 0.150 0.000 1.048 182 K CA 1.918 58.272 56.287 0.112 0.000 0.928 182 K CB -0.307 32.233 32.500 0.067 0.000 0.713 182 K HN 0.644 nan 8.250 nan 0.000 0.442 183 D N 0.293 120.749 120.400 0.093 0.000 2.117 183 D HA -0.171 4.868 4.640 0.665 0.000 0.197 183 D C 1.840 178.194 176.300 0.090 0.000 0.987 183 D CA 1.272 55.316 54.000 0.073 0.000 0.829 183 D CB -0.075 40.754 40.800 0.047 0.000 0.961 183 D HN 0.342 nan 8.370 nan 0.000 0.460 184 E N -0.482 119.793 120.200 0.124 0.000 2.112 184 E HA -0.162 4.587 4.350 0.665 0.000 0.190 184 E C 1.980 178.737 176.600 0.262 0.000 0.979 184 E CA 0.591 57.090 56.400 0.164 0.000 0.814 184 E CB -0.516 29.278 29.700 0.156 0.000 0.762 184 E HN 0.319 nan 8.360 nan 0.000 0.460 185 Y N 1.690 122.071 120.300 0.134 0.000 2.151 185 Y HA -0.182 4.829 4.550 0.769 0.000 0.284 185 Y C 1.525 177.545 175.900 0.199 0.000 1.166 185 Y CA 2.311 60.513 58.100 0.170 0.000 1.163 185 Y CB -0.093 38.382 38.460 0.024 0.000 0.974 185 Y HN 0.145 nan 8.280 nan 0.000 0.511 186 E N -0.446 119.779 120.200 0.043 0.000 2.511 186 E HA -0.076 4.673 4.350 0.665 0.000 0.196 186 E C 1.806 178.344 176.600 -0.103 0.000 1.066 186 E CA 0.143 56.500 56.400 -0.073 0.000 0.871 186 E CB -0.016 29.692 29.700 0.014 0.000 0.863 186 E HN 0.509 nan 8.360 nan 0.000 0.520 187 R N 0.060 120.485 120.500 -0.126 0.000 2.297 187 R HA 0.081 4.820 4.340 0.665 0.000 0.197 187 R C 0.408 176.305 176.300 -0.672 0.000 0.943 187 R CA 0.472 56.358 56.100 -0.356 0.000 1.038 187 R CB 0.278 30.333 30.300 -0.410 0.000 0.957 187 R HN 0.140 nan 8.270 nan 0.000 0.484 188 H N -2.037 117.000 119.070 -0.055 0.000 2.946 188 H HA 0.196 4.603 4.556 -0.247 0.000 0.365 188 H C -0.108 175.148 175.328 -0.121 0.000 1.197 188 H CA -0.742 55.233 56.048 -0.121 0.000 1.131 188 H CB 1.769 31.408 29.762 -0.206 0.000 1.849 188 H HN -0.096 nan 8.280 nan 0.000 0.555 189 N N -0.156 118.508 118.700 -0.059 0.000 2.672 189 N HA -0.057 5.082 4.740 0.665 0.000 0.229 189 N C 0.006 175.445 175.510 -0.118 0.000 1.043 189 N CA 0.234 53.258 53.050 -0.044 0.000 0.932 189 N CB 0.834 39.297 38.487 -0.041 0.000 1.500 189 N HN 0.307 nan 8.380 nan 0.000 0.445 190 S N 0.137 115.658 115.700 -0.297 0.000 2.475 190 S HA 0.357 5.226 4.470 0.665 0.000 0.281 190 S C -1.491 172.717 174.600 -0.654 0.000 1.198 190 S CA -0.455 57.540 58.200 -0.341 0.000 1.063 190 S CB 0.029 63.097 63.200 -0.219 0.000 0.972 190 S HN 0.204 nan 8.310 nan 0.000 0.486 191 Y N 2.634 122.677 120.300 -0.428 0.000 2.331 191 Y HA 0.441 5.458 4.550 0.777 0.000 0.334 191 Y C 0.448 176.236 175.900 -0.187 0.000 0.960 191 Y CA -0.633 57.279 58.100 -0.313 0.000 1.130 191 Y CB 2.372 40.517 38.460 -0.524 0.000 1.164 191 Y HN 0.492 nan 8.280 nan 0.000 0.458 192 T N 2.590 117.198 114.554 0.089 0.000 2.881 192 T HA 0.266 5.015 4.350 0.665 0.000 0.290 192 T C -1.366 173.232 174.700 -0.170 0.000 1.000 192 T CA -0.556 61.525 62.100 -0.032 0.000 0.978 192 T CB 1.130 69.949 68.868 -0.083 0.000 0.997 192 T HN 0.719 nan 8.240 nan 0.000 0.443 193 c N 4.179 122.542 118.600 -0.396 0.000 2.273 193 c HA 0.550 5.519 4.570 0.665 0.000 0.328 193 c C -0.202 173.633 174.090 -0.425 0.000 1.275 193 c CA -0.419 55.448 56.329 -0.770 0.000 1.704 193 c CB -0.787 41.243 42.510 -0.800 0.000 2.326 193 c HN 0.866 nan 8.230 nan 0.000 0.517 194 E N 4.257 124.223 120.200 -0.390 0.000 2.155 194 E HA 0.539 5.288 4.350 0.665 0.000 0.264 194 E C -0.677 175.790 176.600 -0.220 0.000 0.886 194 E CA -0.209 56.050 56.400 -0.235 0.000 0.752 194 E CB 1.843 31.444 29.700 -0.164 0.000 1.133 194 E HN 0.804 nan 8.360 nan 0.000 0.414 195 A N 2.887 125.597 122.820 -0.182 0.000 2.288 195 A HA 0.526 5.245 4.320 0.665 0.000 0.320 195 A C -0.255 177.266 177.584 -0.105 0.000 1.217 195 A CA -0.480 51.457 52.037 -0.167 0.000 0.840 195 A CB 0.918 19.800 19.000 -0.196 0.000 1.179 195 A HN 0.450 nan 8.150 nan 0.000 0.504 196 T N 3.210 117.718 114.554 -0.077 0.000 2.786 196 T HA 0.507 5.256 4.350 0.665 0.000 0.283 196 T C -0.683 174.023 174.700 0.010 0.000 0.992 196 T CA -0.153 61.928 62.100 -0.032 0.000 0.954 196 T CB 0.439 69.287 68.868 -0.034 0.000 0.934 196 T HN 0.723 nan 8.240 nan 0.000 0.440 197 H N 2.284 121.300 119.070 -0.090 0.000 2.851 197 H HA 0.265 5.220 4.556 0.664 0.000 0.372 197 H C 0.883 176.194 175.328 -0.027 0.000 1.158 197 H CA -0.788 55.212 56.048 -0.081 0.000 1.159 197 H CB 1.872 31.558 29.762 -0.127 0.000 1.757 197 H HN 0.668 nan 8.280 nan 0.000 0.546 198 K N 0.895 120.979 120.400 -0.527 0.000 2.362 198 K HA -0.125 4.594 4.320 0.665 0.000 0.202 198 K C 1.041 177.577 176.600 -0.107 0.000 1.045 198 K CA 2.066 58.188 56.287 -0.274 0.000 0.936 198 K CB -0.213 32.120 32.500 -0.278 0.000 0.747 198 K HN 0.507 nan 8.250 nan 0.000 0.467 199 T N -2.290 112.269 114.554 0.007 0.000 3.051 199 T HA -0.016 4.733 4.350 0.665 0.000 0.269 199 T C 0.794 175.548 174.700 0.089 0.000 1.127 199 T CA 0.385 62.568 62.100 0.138 0.000 1.107 199 T CB 0.075 69.128 68.868 0.308 0.000 0.898 199 T HN 0.192 nan 8.240 nan 0.000 0.517 200 S N 0.094 115.831 115.700 0.061 0.000 2.533 200 S HA 0.445 5.314 4.470 0.665 0.000 0.271 200 S C 0.930 175.536 174.600 0.011 0.000 1.143 200 S CA -0.134 58.086 58.200 0.034 0.000 0.891 200 S CB 1.677 64.900 63.200 0.037 0.000 1.105 200 S HN 0.365 nan 8.310 nan 0.000 0.468 201 T N 0.493 115.049 114.554 0.004 0.000 3.055 201 T HA 0.141 4.890 4.350 0.665 0.000 0.265 201 T C 0.592 175.288 174.700 -0.008 0.000 1.111 201 T CA 0.415 62.512 62.100 -0.005 0.000 1.118 201 T CB -0.194 68.671 68.868 -0.005 0.000 0.909 201 T HN 0.352 nan 8.240 nan 0.000 0.501 202 S N 3.669 119.367 115.700 -0.004 0.000 2.465 202 S HA 0.454 5.322 4.470 0.665 0.000 0.279 202 S C -2.450 172.141 174.600 -0.015 0.000 1.201 202 S CA -1.072 57.122 58.200 -0.010 0.000 1.053 202 S CB 0.976 64.172 63.200 -0.008 0.000 0.953 202 S HN 0.316 nan 8.310 nan 0.000 0.488 203 P HA 0.171 nan 4.420 nan 0.000 0.269 203 P C -0.647 176.625 177.300 -0.046 0.000 1.209 203 P CA -0.184 62.892 63.100 -0.041 0.000 0.776 203 P CB 0.331 31.999 31.700 -0.054 0.000 0.876 204 I N 1.935 122.470 120.570 -0.059 0.000 2.325 204 I HA 0.171 4.740 4.170 0.665 0.000 0.291 204 I C -0.204 175.861 176.117 -0.087 0.000 1.019 204 I CA -0.523 60.740 61.300 -0.061 0.000 1.302 204 I CB 0.912 38.876 38.000 -0.061 0.000 1.401 204 I HN -0.037 nan 8.210 nan 0.000 0.485 205 V N 7.153 127.022 119.914 -0.075 0.000 2.384 205 V HA 0.435 4.954 4.120 0.665 0.000 0.287 205 V C -0.057 175.990 176.094 -0.079 0.000 1.020 205 V CA -0.760 61.487 62.300 -0.089 0.000 0.850 205 V CB 1.389 33.170 31.823 -0.071 0.000 0.987 205 V HN 0.531 nan 8.190 nan 0.000 0.436 206 K N 2.621 122.960 120.400 -0.101 0.000 2.345 206 K HA 0.766 5.484 4.320 0.665 0.000 0.255 206 K C -0.603 175.969 176.600 -0.048 0.000 0.934 206 K CA -0.333 55.911 56.287 -0.071 0.000 0.801 206 K CB 2.163 34.612 32.500 -0.085 0.000 1.137 206 K HN 0.657 nan 8.250 nan 0.000 0.424 207 S N 2.176 117.878 115.700 0.003 0.000 2.588 207 S HA 0.834 5.702 4.470 0.665 0.000 0.275 207 S C -1.569 173.115 174.600 0.140 0.000 1.130 207 S CA -0.764 57.449 58.200 0.021 0.000 0.855 207 S CB 0.641 63.821 63.200 -0.033 0.000 1.116 207 S HN 0.431 nan 8.310 nan 0.000 0.472 208 F N 1.219 121.228 119.950 0.099 0.000 2.613 208 F HA 0.752 5.699 4.527 0.701 0.000 0.314 208 F C -0.910 174.981 175.800 0.150 0.000 1.075 208 F CA -1.009 57.050 58.000 0.098 0.000 0.945 208 F CB 1.114 40.168 39.000 0.089 0.000 1.310 208 F HN 0.362 nan 8.300 nan 0.000 0.467 209 N N 1.772 120.615 118.700 0.239 0.000 2.342 209 N HA 0.321 5.460 4.740 0.665 0.000 0.293 209 N C 0.438 176.139 175.510 0.318 0.000 1.026 209 N CA -0.730 52.409 53.050 0.149 0.000 0.857 209 N CB 2.377 40.912 38.487 0.079 0.000 1.256 209 N HN 0.846 nan 8.380 nan 0.000 0.484 210 R N 2.044 122.709 120.500 0.274 0.000 2.105 210 R HA -0.173 4.566 4.340 0.665 0.000 0.239 210 R C 1.340 177.733 176.300 0.155 0.000 1.135 210 R CA 2.031 58.288 56.100 0.261 0.000 0.967 210 R CB -0.033 30.321 30.300 0.090 0.000 0.861 210 R HN 0.724 nan 8.270 nan 0.000 0.442 211 N N -0.300 118.461 118.700 0.102 0.000 2.443 211 N HA -0.166 4.972 4.740 0.665 0.000 0.184 211 N C 0.827 176.383 175.510 0.076 0.000 1.037 211 N CA 1.289 54.380 53.050 0.068 0.000 0.896 211 N CB 0.047 38.558 38.487 0.041 0.000 0.959 211 N HN 0.394 nan 8.380 nan 0.000 0.442 212 E N -0.528 119.737 120.200 0.107 0.000 2.474 212 E HA 0.104 4.853 4.350 0.665 0.000 0.194 212 E C 0.125 176.779 176.600 0.089 0.000 1.041 212 E CA -0.343 56.113 56.400 0.094 0.000 0.874 212 E CB 0.223 29.986 29.700 0.106 0.000 0.914 212 E HN 0.371 nan 8.360 nan 0.000 0.498 213 C N 0.000 119.362 119.300 0.104 0.000 2.653 213 C HA 0.000 4.859 4.460 0.665 0.000 0.325 213 C CA 0.000 59.060 59.018 0.070 0.000 1.963 213 C CB 0.000 27.789 27.740 0.082 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568